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 3ks4_1_A DATA FIRST_RESID 205 DATA SEQUENCE KPYISAKDLK EIMYDHLPGF GTAFHQLVQV ICKIGKDNNL LDTIHAEFQA DATA SEQUENCE SLADGDSPQC ALIQITKRVP IFQDVPPPII HIRSRGDIPR ACQKSLRPAP DATA SEQUENCE PSPKIDRGWV CLFKMQDGKT LGLKI 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 205 K HA 0.000 nan 4.320 nan 0.000 0.191 205 K C 0.000 176.488 176.600 -0.187 0.000 0.988 205 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 205 K CB 0.000 32.440 32.500 -0.099 0.000 1.064 206 P HA 0.227 nan 4.420 nan 0.000 0.280 206 P C -0.078 177.157 177.300 -0.108 0.000 1.244 206 P CA -0.391 62.641 63.100 -0.113 0.000 0.784 206 P CB 0.334 32.017 31.700 -0.029 0.000 0.913 207 Y N 0.987 121.304 120.300 0.028 0.000 2.256 207 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 207 Y C 1.371 177.278 175.900 0.010 0.000 1.155 207 Y CA 0.918 59.036 58.100 0.030 0.000 1.203 207 Y CB -0.162 38.332 38.460 0.057 0.000 0.980 207 Y HN 0.310 nan 8.280 nan 0.000 0.530 208 I N 0.158 120.810 120.570 0.136 0.000 2.474 208 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 208 I C 0.024 176.131 176.117 -0.016 0.000 1.005 208 I CA -0.826 60.481 61.300 0.012 0.000 1.113 208 I CB 1.099 39.020 38.000 -0.132 0.000 1.289 208 I HN -0.035 nan 8.210 nan 0.000 0.436 209 S N 5.389 121.069 115.700 -0.034 0.000 2.652 209 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 209 S C 1.111 175.680 174.600 -0.051 0.000 1.243 209 S CA -0.057 58.123 58.200 -0.034 0.000 0.999 209 S CB 1.740 64.923 63.200 -0.030 0.000 0.973 209 S HN 0.804 nan 8.310 nan 0.000 0.544 210 A N 1.697 124.492 122.820 -0.041 0.000 1.892 210 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 210 A C 2.140 179.679 177.584 -0.074 0.000 1.188 210 A CA 2.102 54.110 52.037 -0.048 0.000 0.631 210 A CB -1.144 17.837 19.000 -0.031 0.000 0.822 210 A HN 1.008 nan 8.150 nan 0.000 0.447 211 K N -0.609 119.751 120.400 -0.067 0.000 2.009 211 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 211 K C 1.394 177.935 176.600 -0.098 0.000 1.049 211 K CA 2.008 58.246 56.287 -0.082 0.000 0.929 211 K CB -0.303 32.164 32.500 -0.055 0.000 0.714 211 K HN 0.359 nan 8.250 nan 0.000 0.440 212 D N 0.586 120.937 120.400 -0.081 0.000 2.144 212 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 212 D C 1.861 178.089 176.300 -0.120 0.000 0.978 212 D CA 0.717 54.666 54.000 -0.084 0.000 0.833 212 D CB -0.141 40.618 40.800 -0.068 0.000 0.961 212 D HN 0.183 nan 8.370 nan 0.000 0.470 213 L N 1.359 122.494 121.223 -0.146 0.000 2.056 213 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 213 L C 2.077 178.843 176.870 -0.173 0.000 1.078 213 L CA 1.746 56.477 54.840 -0.182 0.000 0.749 213 L CB -0.520 41.445 42.059 -0.156 0.000 0.901 213 L HN -0.140 nan 8.230 nan 0.000 0.433 214 K N -0.322 119.969 120.400 -0.181 0.000 2.044 214 K HA -0.298 4.021 4.320 -0.000 0.000 0.210 214 K C 2.130 178.559 176.600 -0.284 0.000 1.049 214 K CA 2.117 58.239 56.287 -0.276 0.000 0.927 214 K CB -0.310 31.977 32.500 -0.356 0.000 0.713 214 K HN 0.589 nan 8.250 nan 0.000 0.443 215 E N 0.642 120.728 120.200 -0.190 0.000 2.051 215 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 215 E C 2.131 178.761 176.600 0.051 0.000 0.991 215 E CA 1.369 57.729 56.400 -0.067 0.000 0.799 215 E CB -0.147 29.530 29.700 -0.039 0.000 0.748 215 E HN 0.414 nan 8.360 nan 0.000 0.449 216 I N 0.526 121.112 120.570 0.027 0.000 2.151 216 I HA -0.354 3.815 4.170 -0.000 0.000 0.243 216 I C 2.688 178.946 176.117 0.236 0.000 1.080 216 I CA 1.419 62.796 61.300 0.129 0.000 1.339 216 I CB -0.207 37.842 38.000 0.082 0.000 1.039 216 I HN 0.320 nan 8.210 nan 0.000 0.409 217 M N -1.012 118.599 119.600 0.019 0.000 2.067 217 M HA -0.245 4.235 4.480 -0.000 0.000 0.260 217 M C 2.432 178.894 176.300 0.270 0.000 1.069 217 M CA 1.890 57.168 55.300 -0.036 0.000 1.117 217 M CB -0.596 31.857 32.600 -0.245 0.000 1.334 217 M HN 0.127 nan 8.290 nan 0.000 0.407 218 Y N 1.150 121.483 120.300 0.056 0.000 2.193 218 Y HA -0.278 4.272 4.550 0.000 0.000 0.285 218 Y C 2.209 178.188 175.900 0.132 0.000 1.166 218 Y CA 1.270 59.441 58.100 0.118 0.000 1.181 218 Y CB -1.057 37.494 38.460 0.152 0.000 0.976 218 Y HN 0.294 nan 8.280 nan 0.000 0.520 219 D N -1.494 119.074 120.400 0.280 0.000 2.218 219 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 219 D C 1.573 177.896 176.300 0.038 0.000 0.976 219 D CA 1.421 55.495 54.000 0.123 0.000 0.853 219 D CB -0.285 40.544 40.800 0.048 0.000 0.939 219 D HN 0.474 nan 8.370 nan 0.000 0.481 220 H N -1.123 118.031 119.070 0.141 0.000 2.553 220 H HA 0.275 4.831 4.556 -0.000 0.000 0.265 220 H C 0.242 175.597 175.328 0.045 0.000 0.964 220 H CA 0.026 56.148 56.048 0.122 0.000 1.156 220 H CB 0.358 30.266 29.762 0.244 0.000 1.411 220 H HN 0.016 nan 8.280 nan 0.000 0.558 221 L N 2.718 124.005 121.223 0.105 0.000 2.309 221 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 221 L C -1.941 174.948 176.870 0.031 0.000 1.036 221 L CA -2.260 52.558 54.840 -0.037 0.000 0.806 221 L CB 1.322 43.184 42.059 -0.329 0.000 1.220 221 L HN 0.026 nan 8.230 nan 0.000 0.429 222 P HA 0.251 nan 4.420 nan 0.000 0.274 222 P C 0.218 177.630 177.300 0.186 0.000 1.231 222 P CA 0.271 63.416 63.100 0.075 0.000 0.790 222 P CB 1.142 32.858 31.700 0.025 0.000 0.951 223 G N 1.717 110.634 108.800 0.194 0.000 2.645 223 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.246 223 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.246 223 G C -0.824 174.242 174.900 0.277 0.000 1.322 223 G CA -0.031 45.221 45.100 0.253 0.000 0.898 223 G HN 0.796 nan 8.290 nan 0.000 0.573 224 F N -2.958 116.877 119.950 -0.191 0.000 2.608 224 F HA 0.611 5.138 4.527 -0.000 0.000 0.309 224 F C 0.860 176.361 175.800 -0.498 0.000 1.103 224 F CA -0.260 57.382 58.000 -0.597 0.000 0.954 224 F CB 1.632 40.442 39.000 -0.316 0.000 1.267 224 F HN 2.319 nan 8.300 nan 0.000 0.444 225 G N 1.614 109.956 108.800 -0.764 0.000 2.225 225 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.267 225 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.267 225 G C 0.053 174.846 174.900 -0.179 0.000 1.024 225 G CA 0.470 45.352 45.100 -0.364 0.000 0.784 225 G HN 1.378 nan 8.290 nan 0.000 0.507 226 T N -3.574 111.029 114.554 0.082 0.000 2.754 226 T HA 0.690 5.040 4.350 -0.000 0.000 0.286 226 T C 1.879 176.658 174.700 0.132 0.000 0.997 226 T CA 0.465 62.664 62.100 0.165 0.000 0.982 226 T CB 1.454 70.514 68.868 0.322 0.000 1.027 226 T HN 1.391 nan 8.240 nan 0.000 0.529 227 A N 0.422 123.256 122.820 0.023 0.000 1.940 227 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 227 A C 1.964 179.440 177.584 -0.179 0.000 1.176 227 A CA 1.414 53.385 52.037 -0.110 0.000 0.631 227 A CB -1.288 17.556 19.000 -0.259 0.000 0.814 227 A HN 0.815 nan 8.150 nan 0.000 0.446 228 F N -0.349 119.585 119.950 -0.026 0.000 2.171 228 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 228 F C 2.541 178.280 175.800 -0.101 0.000 1.090 228 F CA 1.633 59.581 58.000 -0.087 0.000 1.293 228 F CB -0.587 38.325 39.000 -0.146 0.000 1.013 228 F HN 0.352 nan 8.300 nan 0.000 0.486 229 H N -0.723 118.413 119.070 0.109 0.000 2.353 229 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 229 H C 2.142 177.574 175.328 0.172 0.000 1.090 229 H CA 1.784 57.853 56.048 0.035 0.000 1.327 229 H CB -0.421 29.226 29.762 -0.192 0.000 1.383 229 H HN 0.249 nan 8.280 nan 0.000 0.508 230 Q N 1.088 121.018 119.800 0.217 0.000 2.119 230 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 230 Q C 2.342 178.396 176.000 0.091 0.000 0.972 230 Q CA 0.816 56.716 55.803 0.162 0.000 0.847 230 Q CB -0.384 28.438 28.738 0.138 0.000 0.903 230 Q HN 0.292 nan 8.270 nan 0.000 0.433 231 L N -0.628 120.614 121.223 0.031 0.000 2.083 231 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 231 L C 2.019 178.901 176.870 0.021 0.000 1.083 231 L CA 1.418 56.246 54.840 -0.021 0.000 0.752 231 L CB -0.701 41.303 42.059 -0.093 0.000 0.899 231 L HN 0.147 nan 8.230 nan 0.000 0.433 232 V N -0.299 119.673 119.914 0.096 0.000 2.332 232 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 232 V C 2.573 178.711 176.094 0.073 0.000 1.055 232 V CA 2.199 64.558 62.300 0.097 0.000 1.038 232 V CB -0.691 31.285 31.823 0.255 0.000 0.651 232 V HN 0.586 nan 8.190 nan 0.000 0.450 233 Q N -0.802 119.070 119.800 0.120 0.000 2.119 233 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 233 Q C 2.330 178.366 176.000 0.059 0.000 0.972 233 Q CA 1.613 57.464 55.803 0.080 0.000 0.847 233 Q CB -0.264 28.544 28.738 0.116 0.000 0.903 233 Q HN 0.554 nan 8.270 nan 0.000 0.433 234 V N 1.068 121.015 119.914 0.054 0.000 2.307 234 V HA -0.254 3.865 4.120 -0.000 0.000 0.245 234 V C 2.139 178.306 176.094 0.122 0.000 1.045 234 V CA 1.533 63.871 62.300 0.063 0.000 1.024 234 V CB -0.444 31.398 31.823 0.032 0.000 0.651 234 V HN 0.347 nan 8.190 nan 0.000 0.449 235 I N -0.482 120.133 120.570 0.075 0.000 2.163 235 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 235 I C 2.564 178.797 176.117 0.193 0.000 1.085 235 I CA 1.666 63.050 61.300 0.140 0.000 1.347 235 I CB -0.505 37.453 38.000 -0.070 0.000 1.044 235 I HN 0.361 nan 8.210 nan 0.000 0.408 236 C N 0.467 119.815 119.300 0.081 0.000 2.440 236 C HA -0.151 4.308 4.460 -0.000 0.000 0.278 236 C C 2.839 177.860 174.990 0.052 0.000 1.295 236 C CA 0.944 59.990 59.018 0.047 0.000 1.738 236 C CB -0.919 26.813 27.740 -0.013 0.000 1.987 236 C HN 0.474 nan 8.230 nan 0.000 0.492 237 K N 0.972 121.408 120.400 0.059 0.000 2.062 237 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 237 K C 1.771 178.399 176.600 0.048 0.000 1.051 237 K CA 1.440 57.753 56.287 0.045 0.000 0.941 237 K CB -0.279 32.246 32.500 0.042 0.000 0.719 237 K HN 0.407 nan 8.250 nan 0.000 0.440 238 I N 1.013 121.635 120.570 0.087 0.000 2.179 238 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 238 I C 2.443 178.554 176.117 -0.010 0.000 1.088 238 I CA 1.517 62.839 61.300 0.037 0.000 1.357 238 I CB -0.568 37.476 38.000 0.072 0.000 1.051 238 I HN 0.456 nan 8.210 nan 0.000 0.409 239 G N 0.530 109.366 108.800 0.060 0.000 2.418 239 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.217 239 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.217 239 G C 1.694 176.601 174.900 0.012 0.000 1.158 239 G CA 0.920 46.044 45.100 0.039 0.000 0.771 239 G HN 0.313 nan 8.290 nan 0.000 0.545 240 K N 0.290 120.699 120.400 0.015 0.000 2.026 240 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 240 K C 1.988 178.582 176.600 -0.009 0.000 1.048 240 K CA 1.633 57.920 56.287 0.000 0.000 0.929 240 K CB -0.184 32.316 32.500 0.000 0.000 0.713 240 K HN 0.107 nan 8.250 nan 0.000 0.439 241 D N 0.479 120.873 120.400 -0.010 0.000 2.218 241 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 241 D C 0.711 176.994 176.300 -0.029 0.000 0.976 241 D CA 1.199 55.189 54.000 -0.018 0.000 0.853 241 D CB -0.175 40.615 40.800 -0.016 0.000 0.939 241 D HN 0.377 nan 8.370 nan 0.000 0.481 242 N N -0.118 118.558 118.700 -0.039 0.000 2.187 242 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 242 N C -0.524 174.963 175.510 -0.039 0.000 1.152 242 N CA -0.149 52.871 53.050 -0.050 0.000 0.872 242 N CB 0.392 38.830 38.487 -0.083 0.000 1.025 242 N HN -0.147 nan 8.380 nan 0.000 0.514 243 N N 0.883 119.567 118.700 -0.027 0.000 2.708 243 N HA -0.172 4.567 4.740 -0.000 0.000 0.255 243 N C -0.677 174.827 175.510 -0.010 0.000 1.046 243 N CA 0.439 53.478 53.050 -0.019 0.000 0.715 243 N CB -1.161 37.312 38.487 -0.023 0.000 0.895 243 N HN 0.363 nan 8.380 nan 0.000 0.545 244 L N 0.117 121.340 121.223 -0.001 0.000 3.298 244 L HA 0.238 4.578 4.340 -0.000 0.000 0.296 244 L C 1.774 178.681 176.870 0.061 0.000 1.237 244 L CA -0.364 54.486 54.840 0.018 0.000 1.038 244 L CB 0.070 42.120 42.059 -0.016 0.000 1.423 244 L HN 0.198 nan 8.230 nan 0.000 0.605 245 L N 0.038 121.295 121.223 0.056 0.000 2.013 245 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 245 L C 1.984 178.931 176.870 0.128 0.000 1.073 245 L CA 1.480 56.365 54.840 0.075 0.000 0.753 245 L CB -0.314 41.768 42.059 0.038 0.000 0.890 245 L HN 0.363 nan 8.230 nan 0.000 0.432 246 D N -0.839 119.641 120.400 0.134 0.000 2.117 246 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 246 D C 2.183 178.592 176.300 0.182 0.000 0.982 246 D CA 1.574 55.696 54.000 0.203 0.000 0.828 246 D CB -0.182 40.743 40.800 0.209 0.000 0.967 246 D HN 0.264 nan 8.370 nan 0.000 0.464 247 T N 1.222 115.855 114.554 0.131 0.000 2.746 247 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 247 T C 2.218 177.003 174.700 0.141 0.000 1.039 247 T CA 0.596 62.763 62.100 0.112 0.000 1.142 247 T CB -0.148 68.771 68.868 0.085 0.000 0.866 247 T HN 0.157 nan 8.240 nan 0.000 0.444 248 I N 0.083 120.755 120.570 0.170 0.000 2.202 248 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 248 I C 2.510 178.767 176.117 0.234 0.000 1.091 248 I CA 1.423 62.846 61.300 0.205 0.000 1.368 248 I CB -0.503 37.625 38.000 0.213 0.000 1.058 248 I HN 0.442 nan 8.210 nan 0.000 0.410 249 H N 1.223 120.361 119.070 0.114 0.000 2.289 249 H HA -0.236 4.320 4.556 -0.000 0.000 0.296 249 H C 2.291 177.719 175.328 0.167 0.000 1.091 249 H CA 1.658 57.784 56.048 0.130 0.000 1.274 249 H CB 0.226 30.048 29.762 0.101 0.000 1.364 249 H HN 0.353 nan 8.280 nan 0.000 0.490 250 A N 0.631 123.461 122.820 0.016 0.000 1.940 250 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 250 A C 2.262 179.846 177.584 0.001 0.000 1.176 250 A CA 1.914 53.909 52.037 -0.071 0.000 0.631 250 A CB -0.517 18.472 19.000 -0.019 0.000 0.814 250 A HN 0.568 nan 8.150 nan 0.000 0.446 251 E N -0.885 119.363 120.200 0.079 0.000 2.106 251 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 251 E C 1.590 178.244 176.600 0.090 0.000 0.984 251 E CA 1.195 57.643 56.400 0.079 0.000 0.806 251 E CB -0.476 29.292 29.700 0.112 0.000 0.750 251 E HN 0.526 nan 8.360 nan 0.000 0.458 252 F N 1.374 121.318 119.950 -0.011 0.000 2.069 252 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 252 F C 2.142 177.895 175.800 -0.078 0.000 1.113 252 F CA 2.130 60.109 58.000 -0.036 0.000 1.214 252 F CB -0.488 38.515 39.000 0.004 0.000 0.978 252 F HN 0.089 nan 8.300 nan 0.000 0.474 253 Q N -0.176 119.566 119.800 -0.096 0.000 2.084 253 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 253 Q C 2.443 178.332 176.000 -0.186 0.000 0.978 253 Q CA 1.581 57.266 55.803 -0.197 0.000 0.844 253 Q CB -0.550 28.095 28.738 -0.155 0.000 0.898 253 Q HN 0.545 nan 8.270 nan 0.000 0.426 254 A N 0.218 122.965 122.820 -0.122 0.000 1.930 254 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 254 A C 2.167 179.684 177.584 -0.112 0.000 1.175 254 A CA 1.682 53.663 52.037 -0.093 0.000 0.627 254 A CB -0.665 18.304 19.000 -0.051 0.000 0.815 254 A HN 0.305 nan 8.150 nan 0.000 0.443 255 S N -0.420 115.196 115.700 -0.141 0.000 2.355 255 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 255 S C 1.947 176.428 174.600 -0.198 0.000 1.031 255 S CA 1.360 59.471 58.200 -0.148 0.000 0.993 255 S CB -0.496 62.620 63.200 -0.140 0.000 0.859 255 S HN 0.494 nan 8.310 nan 0.000 0.453 256 L N 1.098 122.133 121.223 -0.314 0.000 2.042 256 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 256 L C 2.892 179.663 176.870 -0.165 0.000 1.076 256 L CA 1.351 56.019 54.840 -0.287 0.000 0.749 256 L CB -0.684 41.136 42.059 -0.398 0.000 0.893 256 L HN 0.418 nan 8.230 nan 0.000 0.432 257 A N -0.574 122.162 122.820 -0.141 0.000 2.015 257 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 257 A C 1.775 179.315 177.584 -0.073 0.000 1.163 257 A CA 1.567 53.550 52.037 -0.090 0.000 0.646 257 A CB -0.396 18.558 19.000 -0.077 0.000 0.806 257 A HN 0.334 nan 8.150 nan 0.000 0.448 258 D N -0.964 119.389 120.400 -0.079 0.000 2.350 258 D HA 0.130 4.769 4.640 -0.000 0.000 0.216 258 D C 1.464 177.729 176.300 -0.058 0.000 0.968 258 D CA 1.359 55.323 54.000 -0.061 0.000 0.894 258 D CB -0.117 40.649 40.800 -0.057 0.000 0.909 258 D HN 0.642 nan 8.370 nan 0.000 0.520 259 G N 0.669 109.426 108.800 -0.071 0.000 2.159 259 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.227 259 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.227 259 G C -0.265 174.593 174.900 -0.071 0.000 0.986 259 G CA -0.191 44.872 45.100 -0.063 0.000 0.651 259 G HN 0.199 nan 8.290 nan 0.000 0.523 260 D N 1.296 121.641 120.400 -0.091 0.000 2.372 260 D HA 0.478 5.118 4.640 -0.000 0.000 0.243 260 D C 1.266 177.497 176.300 -0.115 0.000 1.121 260 D CA 0.692 54.635 54.000 -0.095 0.000 0.898 260 D CB 1.348 42.088 40.800 -0.100 0.000 1.202 260 D HN 0.563 nan 8.370 nan 0.000 0.428 261 S N 1.394 117.034 115.700 -0.098 0.000 2.584 261 S HA 0.149 4.619 4.470 -0.000 0.000 0.270 261 S C -1.802 172.718 174.600 -0.132 0.000 1.346 261 S CA -0.924 57.214 58.200 -0.105 0.000 1.018 261 S CB 1.253 64.391 63.200 -0.104 0.000 0.899 261 S HN 0.127 nan 8.310 nan 0.000 0.542 262 P HA -0.100 nan 4.420 nan 0.000 0.215 262 P C 1.410 178.681 177.300 -0.049 0.000 1.153 262 P CA 1.277 64.343 63.100 -0.056 0.000 0.853 262 P CB -0.033 31.716 31.700 0.082 0.000 0.788 263 Q N -1.162 118.486 119.800 -0.254 0.000 2.061 263 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 263 Q C 2.410 178.339 176.000 -0.119 0.000 0.984 263 Q CA 1.670 57.155 55.803 -0.529 0.000 0.846 263 Q CB -1.681 26.386 28.738 -1.118 0.000 0.902 263 Q HN 0.256 nan 8.270 nan 0.000 0.421 264 C N 0.206 119.447 119.300 -0.099 0.000 2.425 264 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 264 C C 2.710 177.703 174.990 0.005 0.000 1.280 264 C CA 0.929 59.936 59.018 -0.018 0.000 1.744 264 C CB -1.187 26.525 27.740 -0.046 0.000 1.989 264 C HN 0.588 nan 8.230 nan 0.000 0.491 265 A N 0.203 123.010 122.820 -0.022 0.000 1.930 265 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 265 A C 2.162 179.825 177.584 0.132 0.000 1.175 265 A CA 1.653 53.685 52.037 -0.008 0.000 0.627 265 A CB -0.588 18.279 19.000 -0.220 0.000 0.815 265 A HN 0.676 nan 8.150 nan 0.000 0.443 266 L N -0.322 121.013 121.223 0.188 0.000 2.056 266 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 266 L C 2.349 179.257 176.870 0.063 0.000 1.078 266 L CA 0.652 55.586 54.840 0.157 0.000 0.749 266 L CB -0.499 41.686 42.059 0.209 0.000 0.901 266 L HN 0.291 nan 8.230 nan 0.000 0.433 267 I N -0.200 120.430 120.570 0.100 0.000 2.226 267 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 267 I C 2.679 178.805 176.117 0.015 0.000 1.100 267 I CA 1.403 62.732 61.300 0.048 0.000 1.374 267 I CB -1.095 36.953 38.000 0.079 0.000 1.057 267 I HN 0.415 nan 8.210 nan 0.000 0.413 268 Q N 0.370 120.187 119.800 0.028 0.000 2.124 268 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 268 Q C 2.397 178.415 176.000 0.031 0.000 0.977 268 Q CA 1.305 57.123 55.803 0.024 0.000 0.850 268 Q CB -0.263 28.483 28.738 0.015 0.000 0.901 268 Q HN 0.534 nan 8.270 nan 0.000 0.429 269 I N 1.112 121.697 120.570 0.024 0.000 2.208 269 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 269 I C 2.562 178.658 176.117 -0.034 0.000 1.097 269 I CA 1.784 63.095 61.300 0.018 0.000 1.363 269 I CB -0.523 37.463 38.000 -0.023 0.000 1.051 269 I HN 0.298 nan 8.210 nan 0.000 0.413 270 T N -1.345 113.109 114.554 -0.166 0.000 2.962 270 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 270 T C 1.679 176.424 174.700 0.075 0.000 1.088 270 T CA 0.822 62.834 62.100 -0.146 0.000 1.127 270 T CB -0.124 68.642 68.868 -0.169 0.000 0.883 270 T HN 0.281 nan 8.240 nan 0.000 0.493 271 K N 0.641 121.076 120.400 0.058 0.000 2.284 271 K HA 0.230 4.550 4.320 -0.000 0.000 0.198 271 K C 2.366 179.020 176.600 0.089 0.000 1.048 271 K CA 0.265 56.596 56.287 0.073 0.000 0.987 271 K CB 0.191 32.718 32.500 0.046 0.000 0.800 271 K HN 0.377 nan 8.250 nan 0.000 0.486 272 R N 0.697 121.256 120.500 0.098 0.000 2.225 272 R HA 0.158 4.498 4.340 -0.000 0.000 0.194 272 R C 0.324 176.698 176.300 0.123 0.000 0.957 272 R CA 0.042 56.196 56.100 0.091 0.000 1.042 272 R CB 0.594 30.934 30.300 0.067 0.000 1.004 272 R HN -0.148 nan 8.270 nan 0.000 0.509 273 V N 3.774 123.809 119.914 0.201 0.000 2.389 273 V HA 0.101 4.221 4.120 -0.000 0.000 0.264 273 V C -1.626 174.577 176.094 0.181 0.000 1.049 273 V CA -1.231 61.201 62.300 0.220 0.000 0.932 273 V CB 1.364 33.393 31.823 0.342 0.000 1.011 273 V HN -0.009 nan 8.190 nan 0.000 0.475 274 P HA -0.200 nan 4.420 nan 0.000 0.217 274 P C 1.759 179.050 177.300 -0.015 0.000 1.151 274 P CA 1.301 64.423 63.100 0.036 0.000 0.849 274 P CB 0.268 31.974 31.700 0.010 0.000 0.787 275 I N -2.074 118.417 120.570 -0.133 0.000 2.423 275 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 275 I C 1.488 177.431 176.117 -0.290 0.000 1.151 275 I CA 1.347 62.487 61.300 -0.267 0.000 1.421 275 I CB -0.205 37.542 38.000 -0.422 0.000 1.079 275 I HN -0.162 nan 8.210 nan 0.000 0.431 276 F N 0.431 120.394 119.950 0.021 0.000 2.661 276 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 276 F C 2.286 178.100 175.800 0.023 0.000 1.137 276 F CA 0.570 58.583 58.000 0.022 0.000 1.454 276 F CB -0.177 38.840 39.000 0.028 0.000 1.103 276 F HN 0.126 nan 8.300 nan 0.000 0.577 277 Q N -0.374 119.511 119.800 0.142 0.000 2.424 277 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 277 Q C 0.635 176.661 176.000 0.045 0.000 0.933 277 Q CA 0.667 56.524 55.803 0.090 0.000 0.929 277 Q CB 0.172 28.952 28.738 0.070 0.000 1.037 277 Q HN 0.367 nan 8.270 nan 0.000 0.511 278 D N -0.039 120.368 120.400 0.013 0.000 2.433 278 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 278 D C 0.179 176.468 176.300 -0.018 0.000 1.114 278 D CA 0.273 54.267 54.000 -0.011 0.000 0.837 278 D CB 1.126 41.907 40.800 -0.032 0.000 0.984 278 D HN 0.081 nan 8.370 nan 0.000 0.505 279 V N -1.155 118.754 119.914 -0.008 0.000 2.823 279 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 279 V C -2.858 173.249 176.094 0.022 0.000 1.072 279 V CA -2.027 60.268 62.300 -0.007 0.000 0.937 279 V CB 2.649 34.453 31.823 -0.032 0.000 1.013 279 V HN -0.266 nan 8.190 nan 0.000 0.430 280 P HA 0.444 nan 4.420 nan 0.000 0.274 280 P C -2.867 174.444 177.300 0.019 0.000 1.237 280 P CA -1.679 61.424 63.100 0.004 0.000 0.793 280 P CB -0.215 31.473 31.700 -0.020 0.000 0.977 281 P HA 0.159 nan 4.420 nan 0.000 0.266 281 P C -2.276 175.009 177.300 -0.024 0.000 1.195 281 P CA -0.613 62.498 63.100 0.018 0.000 0.768 281 P CB -1.184 30.532 31.700 0.027 0.000 0.838 282 P HA 0.178 nan 4.420 nan 0.000 0.271 282 P C -0.372 176.858 177.300 -0.115 0.000 1.218 282 P CA 0.181 63.249 63.100 -0.053 0.000 0.780 282 P CB 0.375 32.051 31.700 -0.040 0.000 0.901 283 I N 3.193 123.694 120.570 -0.115 0.000 2.304 283 I HA 0.261 4.430 4.170 -0.000 0.000 0.291 283 I C 0.285 176.268 176.117 -0.223 0.000 1.018 283 I CA -0.220 60.962 61.300 -0.197 0.000 1.260 283 I CB 0.288 38.169 38.000 -0.197 0.000 1.390 283 I HN 0.112 nan 8.210 nan 0.000 0.475 284 I N 6.125 126.536 120.570 -0.265 0.000 2.330 284 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 284 I C 0.014 176.084 176.117 -0.077 0.000 1.001 284 I CA -0.590 60.631 61.300 -0.132 0.000 1.193 284 I CB 0.462 38.385 38.000 -0.128 0.000 1.345 284 I HN 0.455 nan 8.210 nan 0.000 0.461 285 H N 7.626 126.746 119.070 0.084 0.000 2.690 285 H HA 0.467 5.022 4.556 -0.000 0.000 0.314 285 H C -0.113 175.284 175.328 0.116 0.000 1.069 285 H CA 0.052 56.156 56.048 0.093 0.000 1.436 285 H CB 1.216 31.012 29.762 0.055 0.000 1.462 285 H HN 0.552 nan 8.280 nan 0.000 0.511 286 I N -0.530 120.166 120.570 0.210 0.000 3.239 286 I HA 0.425 4.594 4.170 -0.000 0.000 0.314 286 I C 1.268 177.445 176.117 0.101 0.000 1.126 286 I CA -1.340 60.046 61.300 0.143 0.000 0.973 286 I CB 2.484 40.552 38.000 0.113 0.000 1.252 286 I HN 0.387 nan 8.210 nan 0.000 0.463 287 R N 1.652 122.188 120.500 0.061 0.000 2.057 287 R HA 0.251 4.591 4.340 -0.000 0.000 0.224 287 R C 0.542 176.859 176.300 0.028 0.000 1.136 287 R CA 0.948 57.075 56.100 0.044 0.000 0.968 287 R CB -0.550 29.768 30.300 0.030 0.000 0.863 287 R HN 0.839 nan 8.270 nan 0.000 0.433 288 S N -1.241 114.463 115.700 0.006 0.000 2.685 288 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 288 S C 0.269 174.844 174.600 -0.043 0.000 1.159 288 S CA -1.060 57.134 58.200 -0.009 0.000 0.833 288 S CB 2.250 65.445 63.200 -0.009 0.000 1.151 288 S HN 0.294 nan 8.310 nan 0.000 0.485 289 R N 0.034 120.505 120.500 -0.049 0.000 2.193 289 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 289 R C 1.826 178.060 176.300 -0.109 0.000 1.110 289 R CA 1.577 57.624 56.100 -0.088 0.000 0.988 289 R CB -1.086 29.178 30.300 -0.059 0.000 0.871 289 R HN 0.855 nan 8.270 nan 0.000 0.458 290 G N -0.302 108.454 108.800 -0.074 0.000 2.534 290 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 290 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 290 G C 0.529 175.382 174.900 -0.079 0.000 1.128 290 G CA 0.474 45.534 45.100 -0.068 0.000 0.784 290 G HN 0.325 nan 8.290 nan 0.000 0.542 291 D N 0.318 120.665 120.400 -0.089 0.000 2.310 291 D HA 0.016 4.656 4.640 -0.000 0.000 0.212 291 D C 1.010 177.222 176.300 -0.145 0.000 0.965 291 D CA 0.239 54.189 54.000 -0.084 0.000 0.879 291 D CB 0.117 40.884 40.800 -0.056 0.000 0.921 291 D HN 0.305 nan 8.370 nan 0.000 0.510 292 I N 1.769 122.190 120.570 -0.249 0.000 2.416 292 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 292 I C -2.024 173.969 176.117 -0.206 0.000 1.051 292 I CA -2.109 58.974 61.300 -0.361 0.000 1.375 292 I CB 0.804 38.458 38.000 -0.577 0.000 1.407 292 I HN -0.277 nan 8.210 nan 0.000 0.516 293 P HA -0.049 nan 4.420 nan 0.000 0.263 293 P C 0.604 177.809 177.300 -0.158 0.000 1.175 293 P CA 0.025 63.045 63.100 -0.134 0.000 0.761 293 P CB 0.466 32.091 31.700 -0.125 0.000 0.794 294 R N 3.919 124.323 120.500 -0.160 0.000 2.119 294 R HA -0.251 4.089 4.340 -0.000 0.000 0.246 294 R C 1.722 177.926 176.300 -0.160 0.000 1.146 294 R CA 2.156 58.170 56.100 -0.144 0.000 0.962 294 R CB -0.758 29.468 30.300 -0.125 0.000 0.863 294 R HN 0.542 nan 8.270 nan 0.000 0.442 295 A N -0.301 122.379 122.820 -0.233 0.000 2.067 295 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 295 A C 2.224 179.743 177.584 -0.108 0.000 1.158 295 A CA 1.235 53.158 52.037 -0.190 0.000 0.661 295 A CB -0.442 18.395 19.000 -0.272 0.000 0.801 295 A HN 0.579 nan 8.150 nan 0.000 0.452 296 C N -0.695 118.544 119.300 -0.102 0.000 2.495 296 C HA 0.005 4.465 4.460 -0.000 0.000 0.275 296 C C 2.663 177.619 174.990 -0.058 0.000 1.392 296 C CA 0.396 59.380 59.018 -0.057 0.000 1.766 296 C CB -0.776 26.947 27.740 -0.028 0.000 1.933 296 C HN 0.591 nan 8.230 nan 0.000 0.519 297 Q N 2.009 121.761 119.800 -0.080 0.000 2.112 297 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 297 Q C 2.159 178.133 176.000 -0.044 0.000 0.987 297 Q CA 1.791 57.552 55.803 -0.069 0.000 0.858 297 Q CB -0.517 28.178 28.738 -0.072 0.000 0.905 297 Q HN 0.830 nan 8.270 nan 0.000 0.420 298 K N -0.241 120.133 120.400 -0.044 0.000 2.360 298 K HA -0.004 4.315 4.320 -0.000 0.000 0.201 298 K C 1.565 178.143 176.600 -0.037 0.000 1.046 298 K CA 1.502 57.768 56.287 -0.035 0.000 0.945 298 K CB -0.005 32.475 32.500 -0.033 0.000 0.750 298 K HN -0.128 nan 8.250 nan 0.000 0.464 299 S N 0.548 116.223 115.700 -0.042 0.000 2.540 299 S HA 0.244 4.713 4.470 -0.000 0.000 0.218 299 S C 0.175 174.753 174.600 -0.037 0.000 0.977 299 S CA -0.546 57.617 58.200 -0.062 0.000 0.918 299 S CB -0.037 63.111 63.200 -0.087 0.000 0.806 299 S HN 0.150 nan 8.310 nan 0.000 0.496 300 L N 2.791 124.019 121.223 0.008 0.000 2.416 300 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 300 L C 0.526 177.437 176.870 0.070 0.000 1.161 300 L CA 0.016 54.896 54.840 0.066 0.000 0.845 300 L CB 0.275 42.369 42.059 0.058 0.000 1.119 300 L HN 0.027 nan 8.230 nan 0.000 0.464 301 R N 2.343 122.931 120.500 0.147 0.000 2.774 301 R HA 0.485 4.825 4.340 -0.000 0.000 0.272 301 R C -2.648 173.792 176.300 0.233 0.000 1.000 301 R CA -2.453 53.758 56.100 0.185 0.000 0.906 301 R CB 1.394 31.830 30.300 0.227 0.000 1.227 301 R HN 0.205 nan 8.270 nan 0.000 0.468 302 P HA 0.032 nan 4.420 nan 0.000 0.266 302 P C -0.759 176.601 177.300 0.099 0.000 1.195 302 P CA 0.137 63.305 63.100 0.113 0.000 0.768 302 P CB 0.479 32.226 31.700 0.078 0.000 0.838 303 A N 4.985 127.805 122.820 0.000 0.000 2.347 303 A HA 0.486 4.806 4.320 -0.000 0.000 0.287 303 A C -1.826 175.616 177.584 -0.236 0.000 1.199 303 A CA -1.005 50.935 52.037 -0.162 0.000 0.851 303 A CB -0.896 18.032 19.000 -0.120 0.000 1.118 303 A HN 0.398 nan 8.150 nan 0.000 0.525 304 P HA 0.346 nan 4.420 nan 0.000 0.275 304 P C -2.066 175.062 177.300 -0.286 0.000 1.266 304 P CA -1.350 61.559 63.100 -0.319 0.000 0.793 304 P CB -0.059 31.395 31.700 -0.409 0.000 1.074 305 P HA -0.034 nan 4.420 nan 0.000 0.217 305 P C 0.130 177.328 177.300 -0.170 0.000 1.151 305 P CA 1.166 64.177 63.100 -0.148 0.000 0.828 305 P CB -0.010 31.631 31.700 -0.098 0.000 0.788 306 S N -1.660 113.919 115.700 -0.202 0.000 2.112 306 S HA 0.453 4.922 4.470 -0.000 0.000 0.151 306 S C -2.830 171.613 174.600 -0.261 0.000 1.723 306 S CA -1.466 56.627 58.200 -0.179 0.000 1.263 306 S CB 0.114 63.252 63.200 -0.102 0.000 1.194 306 S HN -0.058 nan 8.310 nan 0.000 0.419 307 P HA 0.440 nan 4.420 nan 0.000 0.275 307 P C -0.763 176.435 177.300 -0.171 0.000 1.227 307 P CA -0.298 62.414 63.100 -0.645 0.000 0.781 307 P CB 0.591 31.785 31.700 -0.844 0.000 0.906 308 K N 2.098 122.542 120.400 0.075 0.000 2.345 308 K HA 0.390 4.710 4.320 -0.000 0.000 0.255 308 K C 1.211 177.956 176.600 0.241 0.000 0.934 308 K CA -0.659 55.717 56.287 0.149 0.000 0.801 308 K CB 1.770 34.342 32.500 0.121 0.000 1.137 308 K HN 0.286 nan 8.250 nan 0.000 0.424 309 I N 1.764 122.435 120.570 0.170 0.000 2.163 309 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 309 I C 1.775 177.952 176.117 0.101 0.000 1.085 309 I CA 1.558 62.944 61.300 0.142 0.000 1.347 309 I CB -0.162 37.932 38.000 0.157 0.000 1.044 309 I HN 0.781 nan 8.210 nan 0.000 0.408 310 D N 1.083 121.551 120.400 0.112 0.000 2.378 310 D HA -0.187 4.452 4.640 -0.000 0.000 0.222 310 D C 1.641 177.980 176.300 0.065 0.000 0.980 310 D CA 0.841 54.889 54.000 0.079 0.000 0.907 310 D CB -0.330 40.525 40.800 0.093 0.000 0.899 310 D HN 0.376 nan 8.370 nan 0.000 0.527 311 R N -0.859 119.702 120.500 0.102 0.000 2.468 311 R HA 0.366 4.706 4.340 -0.000 0.000 0.280 311 R C 0.960 177.248 176.300 -0.019 0.000 0.963 311 R CA 0.356 56.506 56.100 0.083 0.000 1.083 311 R CB 0.893 31.291 30.300 0.164 0.000 1.200 311 R HN 0.256 nan 8.270 nan 0.000 0.541 312 G N -0.015 108.750 108.800 -0.058 0.000 2.184 312 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.206 312 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.206 312 G C -0.520 174.185 174.900 -0.325 0.000 0.995 312 G CA -0.721 44.243 45.100 -0.227 0.000 0.651 312 G HN 0.255 nan 8.290 nan 0.000 0.511 313 W N 1.365 122.629 121.300 -0.059 0.000 2.507 313 W HA 0.532 5.192 4.660 0.000 0.000 0.334 313 W C 1.385 177.855 176.519 -0.082 0.000 1.165 313 W CA -0.390 56.916 57.345 -0.065 0.000 1.460 313 W CB 0.844 30.276 29.460 -0.047 0.000 1.404 313 W HN -0.017 nan 8.180 nan 0.000 0.435 314 V N 2.969 122.901 119.914 0.029 0.000 2.307 314 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 314 V C 1.094 177.171 176.094 -0.030 0.000 1.045 314 V CA 1.581 63.860 62.300 -0.035 0.000 1.024 314 V CB -0.843 30.920 31.823 -0.100 0.000 0.651 314 V HN 0.750 nan 8.190 nan 0.000 0.449 315 C N -2.407 116.859 119.300 -0.056 0.000 3.259 315 C HA 0.613 5.073 4.460 -0.000 0.000 0.344 315 C C -1.159 173.704 174.990 -0.212 0.000 1.401 315 C CA -1.516 57.395 59.018 -0.179 0.000 1.219 315 C CB 0.767 28.291 27.740 -0.361 0.000 1.521 315 C HN 0.177 nan 8.230 nan 0.000 0.455 316 L N 1.293 122.353 121.223 -0.272 0.000 2.313 316 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 316 L C -1.088 175.586 176.870 -0.327 0.000 1.013 316 L CA -0.185 54.526 54.840 -0.215 0.000 0.816 316 L CB 1.285 43.264 42.059 -0.135 0.000 1.236 316 L HN 0.592 nan 8.230 nan 0.000 0.419 317 F N 2.437 122.373 119.950 -0.024 0.000 2.404 317 F HA 0.312 4.839 4.527 -0.000 0.000 0.358 317 F C 0.465 176.228 175.800 -0.061 0.000 1.120 317 F CA -0.550 57.425 58.000 -0.042 0.000 1.144 317 F CB 1.084 40.079 39.000 -0.009 0.000 1.133 317 F HN 0.292 nan 8.300 nan 0.000 0.495 318 K N 4.087 124.514 120.400 0.045 0.000 2.281 318 K HA 0.500 4.820 4.320 -0.000 0.000 0.272 318 K C -0.586 176.065 176.600 0.085 0.000 1.048 318 K CA -0.397 55.888 56.287 -0.003 0.000 0.898 318 K CB 0.607 32.989 32.500 -0.196 0.000 1.128 318 K HN 0.505 nan 8.250 nan 0.000 0.460 319 M N 2.450 122.104 119.600 0.089 0.000 2.197 319 M HA 0.194 4.674 4.480 -0.000 0.000 0.305 319 M C 1.415 177.770 176.300 0.091 0.000 1.162 319 M CA 0.318 55.668 55.300 0.084 0.000 1.099 319 M CB 1.112 33.744 32.600 0.054 0.000 1.430 319 M HN 0.706 nan 8.290 nan 0.000 0.481 320 Q N 0.486 120.331 119.800 0.075 0.000 2.079 320 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 320 Q C 0.816 176.846 176.000 0.049 0.000 0.974 320 Q CA 2.036 57.878 55.803 0.065 0.000 0.840 320 Q CB 0.013 28.779 28.738 0.047 0.000 0.898 320 Q HN 0.858 nan 8.270 nan 0.000 0.430 321 D N -1.724 118.700 120.400 0.039 0.000 2.403 321 D HA -0.044 4.595 4.640 -0.000 0.000 0.227 321 D C 1.083 177.402 176.300 0.033 0.000 0.995 321 D CA 1.054 55.072 54.000 0.030 0.000 0.928 321 D CB -0.298 40.516 40.800 0.023 0.000 0.887 321 D HN 0.466 nan 8.370 nan 0.000 0.529 322 G N -0.635 108.191 108.800 0.045 0.000 2.213 322 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 322 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 322 G C 0.298 175.221 174.900 0.038 0.000 0.991 322 G CA 0.120 45.247 45.100 0.044 0.000 0.629 322 G HN 0.504 nan 8.290 nan 0.000 0.517 323 K N 0.538 120.959 120.400 0.036 0.000 2.138 323 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 323 K C -0.226 176.399 176.600 0.040 0.000 1.015 323 K CA 0.432 56.738 56.287 0.033 0.000 0.917 323 K CB 0.708 33.225 32.500 0.029 0.000 1.021 323 K HN 0.118 nan 8.250 nan 0.000 0.485 324 T N 1.278 115.855 114.554 0.038 0.000 2.971 324 T HA 0.446 4.796 4.350 -0.000 0.000 0.304 324 T C -0.964 173.777 174.700 0.068 0.000 1.038 324 T CA -0.766 61.362 62.100 0.047 0.000 1.007 324 T CB 0.803 69.678 68.868 0.012 0.000 1.055 324 T HN 0.280 nan 8.240 nan 0.000 0.451 325 L N 1.785 123.081 121.223 0.122 0.000 2.381 325 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 325 L C 0.642 177.644 176.870 0.219 0.000 0.997 325 L CA -1.004 53.932 54.840 0.159 0.000 0.818 325 L CB 2.144 44.298 42.059 0.158 0.000 1.310 325 L HN 0.809 nan 8.230 nan 0.000 0.416 326 G N 1.602 110.556 108.800 0.257 0.000 2.389 326 G HA2 0.551 4.511 3.960 -0.000 0.000 0.317 326 G HA3 0.551 4.511 3.960 -0.000 0.000 0.317 326 G C -1.388 173.728 174.900 0.360 0.000 1.137 326 G CA -0.445 44.872 45.100 0.362 0.000 0.870 326 G HN 0.362 nan 8.290 nan 0.000 0.496 327 L N 1.096 122.475 121.223 0.260 0.000 2.265 327 L HA 0.676 5.015 4.340 -0.000 0.000 0.289 327 L C -0.150 176.673 176.870 -0.079 0.000 1.033 327 L CA -0.810 54.102 54.840 0.119 0.000 0.814 327 L CB 1.289 43.430 42.059 0.136 0.000 1.203 327 L HN 0.412 nan 8.230 nan 0.000 0.423 328 K N 5.095 125.323 120.400 -0.286 0.000 2.345 328 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 328 K C -1.166 175.171 176.600 -0.438 0.000 0.934 328 K CA -0.347 55.561 56.287 -0.632 0.000 0.801 328 K CB 1.088 32.958 32.500 -1.050 0.000 1.137 328 K HN 0.612 nan 8.250 nan 0.000 0.424 329 I N 0.000 120.305 120.570 -0.441 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.087 61.300 -0.355 0.000 1.566 329 I CB 0.000 37.729 38.000 -0.451 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494