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 1nxh_1_B DATA FIRST_RESID 205 DATA SEQUENCE ELXRLXKRRI LESYRWQEDV VKPLSREXXX XVEEFQDILX DKLDXSSLEA DATA SEQUENCE LHPRFESARP RCIREKLHSD LQLCWLVDVX EIISVDDAEA LKDEITELVL DATA SEQUENCE AGREYSEALS EGRRRLHEIL RS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 205 E C 0.000 176.581 176.600 -0.032 0.000 1.382 205 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 205 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 212 R N 1.971 122.378 120.500 -0.154 0.000 2.170 212 R HA -0.001 4.339 4.340 0.000 0.000 0.242 212 R C 2.119 178.327 176.300 -0.153 0.000 1.145 212 R CA 1.864 57.879 56.100 -0.141 0.000 0.984 212 R CB -0.304 29.936 30.300 -0.100 0.000 0.869 212 R HN 0.282 nan 8.270 nan 0.000 0.455 213 R N -0.020 120.387 120.500 -0.154 0.000 2.073 213 R HA 0.119 4.459 4.340 0.000 0.000 0.229 213 R C 1.989 178.170 176.300 -0.199 0.000 1.120 213 R CA 1.586 57.595 56.100 -0.152 0.000 0.967 213 R CB -0.340 29.886 30.300 -0.123 0.000 0.862 213 R HN 0.327 nan 8.270 nan 0.000 0.436 214 I N 0.023 120.431 120.570 -0.271 0.000 2.315 214 I HA -0.216 3.954 4.170 0.000 0.000 0.248 214 I C 1.505 177.279 176.117 -0.570 0.000 1.117 214 I CA 0.648 61.697 61.300 -0.418 0.000 1.404 214 I CB -0.187 37.488 38.000 -0.542 0.000 1.071 214 I HN 0.118 nan 8.210 nan 0.000 0.419 215 L N 0.467 121.404 121.223 -0.477 0.000 2.141 215 L HA -0.166 4.174 4.340 0.000 0.000 0.209 215 L C 2.152 178.955 176.870 -0.112 0.000 1.094 215 L CA 1.677 56.318 54.840 -0.332 0.000 0.763 215 L CB -0.621 41.289 42.059 -0.249 0.000 0.908 215 L HN 0.108 nan 8.230 nan 0.000 0.437 216 E N -1.176 118.942 120.200 -0.137 0.000 2.482 216 E HA -0.008 4.342 4.350 0.000 0.000 0.196 216 E C 1.032 177.544 176.600 -0.148 0.000 1.047 216 E CA 0.001 56.335 56.400 -0.110 0.000 0.869 216 E CB -0.010 29.609 29.700 -0.135 0.000 0.836 216 E HN 0.246 nan 8.360 nan 0.000 0.520 217 S N -0.839 114.804 115.700 -0.096 0.000 2.569 217 S HA -0.080 4.390 4.470 0.000 0.000 0.274 217 S C 0.616 175.261 174.600 0.075 0.000 1.353 217 S CA -0.273 57.908 58.200 -0.032 0.000 1.023 217 S CB 0.341 63.612 63.200 0.118 0.000 0.876 217 S HN 0.168 nan 8.310 nan 0.000 0.540 218 Y N 2.591 122.963 120.300 0.121 0.000 2.231 218 Y HA 0.129 4.679 4.550 0.000 0.000 0.294 218 Y C 2.496 178.495 175.900 0.166 0.000 1.120 218 Y CA 1.061 59.233 58.100 0.121 0.000 1.141 218 Y CB -0.508 37.998 38.460 0.076 0.000 1.022 218 Y HN 0.654 nan 8.280 nan 0.000 0.523 219 R N -1.523 119.162 120.500 0.308 0.000 2.117 219 R HA -0.247 4.093 4.340 0.000 0.000 0.243 219 R C 2.014 178.597 176.300 0.473 0.000 1.143 219 R CA 2.015 58.270 56.100 0.258 0.000 0.968 219 R CB -0.731 29.528 30.300 -0.068 0.000 0.863 219 R HN 0.346 nan 8.270 nan 0.000 0.444 220 W N 1.341 122.851 121.300 0.350 0.000 2.381 220 W HA -0.102 4.558 4.660 0.000 0.000 0.321 220 W C 2.593 179.273 176.519 0.268 0.000 1.196 220 W CA 0.739 58.328 57.345 0.406 0.000 1.304 220 W CB -0.526 29.078 29.460 0.240 0.000 1.166 220 W HN 0.019 nan 8.180 nan 0.000 0.473 221 Q N 0.167 120.247 119.800 0.467 0.000 2.173 221 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 221 Q C 1.718 177.872 176.000 0.256 0.000 0.989 221 Q CA 1.607 57.605 55.803 0.325 0.000 0.872 221 Q CB -0.462 28.451 28.738 0.292 0.000 0.909 221 Q HN 0.380 nan 8.270 nan 0.000 0.420 222 E N -0.226 120.120 120.200 0.244 0.000 2.250 222 E HA -0.053 4.297 4.350 0.000 0.000 0.192 222 E C 1.331 178.000 176.600 0.115 0.000 0.986 222 E CA 0.463 56.959 56.400 0.159 0.000 0.849 222 E CB 0.115 29.894 29.700 0.133 0.000 0.797 222 E HN 0.354 nan 8.360 nan 0.000 0.482 223 D N -0.208 120.266 120.400 0.124 0.000 2.392 223 D HA 0.007 4.647 4.640 0.000 0.000 0.206 223 D C 1.333 177.614 176.300 -0.031 0.000 1.046 223 D CA 0.373 54.383 54.000 0.016 0.000 0.865 223 D CB 0.903 41.671 40.800 -0.053 0.000 0.969 223 D HN -0.033 nan 8.370 nan 0.000 0.509 224 V N -0.417 119.543 119.914 0.076 0.000 3.629 224 V HA -0.029 4.091 4.120 0.000 0.000 0.194 224 V C 2.483 178.738 176.094 0.269 0.000 1.343 224 V CA 0.351 62.712 62.300 0.101 0.000 1.292 224 V CB 0.267 32.162 31.823 0.121 0.000 1.287 224 V HN -0.085 nan 8.190 nan 0.000 0.554 225 V N 0.741 120.893 119.914 0.396 0.000 2.252 225 V HA -0.268 3.852 4.120 0.000 0.000 0.249 225 V C 2.479 178.767 176.094 0.323 0.000 1.056 225 V CA 2.385 64.955 62.300 0.451 0.000 1.022 225 V CB -0.819 31.221 31.823 0.362 0.000 0.641 225 V HN 0.378 nan 8.190 nan 0.000 0.445 226 K N 0.023 120.550 120.400 0.211 0.000 2.007 226 K HA -0.052 4.268 4.320 0.000 0.000 0.206 226 K C 0.348 176.983 176.600 0.059 0.000 1.047 226 K CA 1.524 57.887 56.287 0.127 0.000 0.937 226 K CB -1.596 30.972 32.500 0.115 0.000 0.718 226 K HN 0.360 nan 8.250 nan 0.000 0.438 227 P HA -0.185 nan 4.420 nan 0.000 0.216 227 P C 0.574 177.834 177.300 -0.066 0.000 1.167 227 P CA 1.116 64.210 63.100 -0.010 0.000 0.914 227 P CB -0.035 31.655 31.700 -0.017 0.000 0.793 228 L N 0.058 121.227 121.223 -0.088 0.000 3.240 228 L HA -0.017 4.323 4.340 0.000 0.000 0.241 228 L C 1.375 178.071 176.870 -0.291 0.000 1.473 228 L CA 0.519 55.218 54.840 -0.235 0.000 1.114 228 L CB -1.117 40.723 42.059 -0.365 0.000 1.479 228 L HN 0.152 nan 8.230 nan 0.000 0.451 229 S N -1.348 114.253 115.700 -0.166 0.000 2.556 229 S HA 0.008 4.478 4.470 0.000 0.000 0.216 229 S C 1.579 176.100 174.600 -0.132 0.000 0.970 229 S CA -0.441 57.681 58.200 -0.130 0.000 0.912 229 S CB 0.100 63.263 63.200 -0.061 0.000 0.790 229 S HN 0.450 nan 8.310 nan 0.000 0.504 230 R N 1.115 121.523 120.500 -0.155 0.000 2.421 230 R HA 0.187 4.527 4.340 0.000 0.000 0.208 230 R C 0.179 176.402 176.300 -0.129 0.000 1.103 230 R CA 0.618 56.637 56.100 -0.135 0.000 1.065 230 R CB -0.171 30.036 30.300 -0.155 0.000 0.839 230 R HN 0.584 nan 8.270 nan 0.000 0.480 237 E N 1.746 122.007 120.200 0.102 0.000 2.082 237 E HA -0.337 4.013 4.350 0.000 0.000 0.215 237 E C 1.819 178.471 176.600 0.086 0.000 1.048 237 E CA 2.956 59.403 56.400 0.078 0.000 0.869 237 E CB -0.562 29.171 29.700 0.054 0.000 0.773 237 E HN 0.788 nan 8.360 nan 0.000 0.466 238 E N -1.252 119.006 120.200 0.097 0.000 2.021 238 E HA -0.220 4.130 4.350 0.000 0.000 0.200 238 E C 1.959 178.647 176.600 0.146 0.000 1.015 238 E CA 1.351 57.812 56.400 0.100 0.000 0.824 238 E CB -0.493 29.266 29.700 0.098 0.000 0.762 238 E HN 0.363 nan 8.360 nan 0.000 0.454 239 F N 2.128 122.092 119.950 0.024 0.000 2.082 239 F HA -0.367 4.160 4.527 0.000 0.000 0.298 239 F C 2.336 178.158 175.800 0.037 0.000 1.091 239 F CA 1.987 60.007 58.000 0.033 0.000 1.230 239 F CB -0.636 38.388 39.000 0.040 0.000 0.983 239 F HN 0.127 nan 8.300 nan 0.000 0.485 240 Q N 0.018 119.815 119.800 -0.005 0.000 2.062 240 Q HA -0.255 4.086 4.340 0.000 0.000 0.209 240 Q C 1.981 177.898 176.000 -0.139 0.000 0.996 240 Q CA 2.171 57.905 55.803 -0.115 0.000 0.859 240 Q CB -0.705 28.023 28.738 -0.017 0.000 0.920 240 Q HN 0.554 nan 8.270 nan 0.000 0.415 241 D N 0.295 120.657 120.400 -0.063 0.000 2.144 241 D HA -0.135 4.505 4.640 0.000 0.000 0.199 241 D C 1.988 178.245 176.300 -0.071 0.000 0.984 241 D CA 0.747 54.715 54.000 -0.055 0.000 0.834 241 D CB -0.108 40.683 40.800 -0.015 0.000 0.955 241 D HN 0.228 nan 8.370 nan 0.000 0.465 242 I N 1.329 121.858 120.570 -0.069 0.000 2.179 242 I HA -0.140 4.030 4.170 0.000 0.000 0.242 242 I C 1.801 177.839 176.117 -0.131 0.000 1.088 242 I CA 0.526 61.792 61.300 -0.057 0.000 1.357 242 I CB -1.372 36.643 38.000 0.025 0.000 1.051 242 I HN -0.028 nan 8.210 nan 0.000 0.409 246 K N 0.549 120.928 120.400 -0.035 0.000 2.029 246 K HA 0.243 4.563 4.320 0.000 0.000 0.205 246 K C 0.832 177.424 176.600 -0.013 0.000 1.042 246 K CA 0.347 56.625 56.287 -0.015 0.000 0.949 246 K CB -0.181 32.319 32.500 0.001 0.000 0.740 246 K HN 0.193 nan 8.250 nan 0.000 0.442 247 L N 3.205 124.416 121.223 -0.020 0.000 2.397 247 L HA 0.012 4.352 4.340 0.000 0.000 0.271 247 L C 0.756 177.606 176.870 -0.034 0.000 1.148 247 L CA -0.415 54.418 54.840 -0.011 0.000 0.825 247 L CB 0.466 42.529 42.059 0.007 0.000 1.117 247 L HN 0.289 nan 8.230 nan 0.000 0.456 251 S N 3.215 118.911 115.700 -0.006 0.000 2.353 251 S HA 0.068 4.538 4.470 0.000 0.000 0.222 251 S C 1.815 176.426 174.600 0.018 0.000 1.035 251 S CA 1.616 59.823 58.200 0.013 0.000 1.025 251 S CB -0.610 62.605 63.200 0.024 0.000 0.902 251 S HN 0.371 nan 8.310 nan 0.000 0.440 252 L N 1.394 122.605 121.223 -0.020 0.000 2.013 252 L HA -0.048 4.292 4.340 0.000 0.000 0.212 252 L C 1.697 178.580 176.870 0.022 0.000 1.073 252 L CA 1.501 56.303 54.840 -0.063 0.000 0.753 252 L CB -1.121 40.816 42.059 -0.203 0.000 0.890 252 L HN 0.352 nan 8.230 nan 0.000 0.432 253 E N -0.579 119.617 120.200 -0.006 0.000 2.261 253 E HA 0.265 4.615 4.350 0.000 0.000 0.308 253 E C 0.430 177.045 176.600 0.026 0.000 1.400 253 E CA 0.480 56.892 56.400 0.019 0.000 1.542 253 E CB 0.126 29.819 29.700 -0.013 0.000 1.369 253 E HN 0.383 nan 8.360 nan 0.000 0.493 254 A N 1.762 124.605 122.820 0.039 0.000 2.431 254 A HA 0.018 4.338 4.320 0.000 0.000 0.149 254 A C 1.382 178.914 177.584 -0.086 0.000 1.903 254 A CA -0.268 51.765 52.037 -0.007 0.000 1.329 254 A CB -0.405 18.592 19.000 -0.005 0.000 1.467 254 A HN 0.352 nan 8.150 nan 0.000 0.352 255 L N -0.494 120.640 121.223 -0.148 0.000 1.988 255 L HA -0.112 4.228 4.340 0.000 0.000 0.207 255 L C 2.363 178.524 176.870 -1.182 0.000 1.071 255 L CA 2.086 56.526 54.840 -0.666 0.000 0.744 255 L CB -0.823 40.806 42.059 -0.716 0.000 0.893 255 L HN 0.649 nan 8.230 nan 0.000 0.433 256 H N 0.127 118.592 119.070 -1.008 0.000 2.272 256 H HA -0.193 4.363 4.556 0.000 0.000 0.289 256 H C -0.659 174.471 175.328 -0.330 0.000 1.100 256 H CA 2.893 58.471 56.048 -0.783 0.000 1.209 256 H CB -1.118 28.349 29.762 -0.493 0.000 1.348 256 H HN 0.161 nan 8.280 nan 0.000 0.481 257 P HA -0.204 nan 4.420 nan 0.000 0.213 257 P C 1.392 178.679 177.300 -0.021 0.000 1.170 257 P CA 1.842 64.931 63.100 -0.019 0.000 0.902 257 P CB -0.107 31.588 31.700 -0.008 0.000 0.789 258 R N -0.887 119.588 120.500 -0.043 0.000 2.139 258 R HA -0.144 4.196 4.340 0.000 0.000 0.243 258 R C 2.275 178.663 176.300 0.147 0.000 1.145 258 R CA 1.410 57.529 56.100 0.033 0.000 0.976 258 R CB -0.762 29.555 30.300 0.029 0.000 0.866 258 R HN 0.231 nan 8.270 nan 0.000 0.449 259 F N 0.800 120.671 119.950 -0.132 0.000 2.084 259 F HA -0.172 4.355 4.527 0.000 0.000 0.296 259 F C 2.503 178.192 175.800 -0.185 0.000 1.111 259 F CA 0.426 58.303 58.000 -0.205 0.000 1.224 259 F CB -0.050 38.704 39.000 -0.410 0.000 0.991 259 F HN 0.080 nan 8.300 nan 0.000 0.471 260 E N 0.314 120.532 120.200 0.030 0.000 2.153 260 E HA -0.161 4.189 4.350 0.000 0.000 0.194 260 E C 2.049 178.649 176.600 0.001 0.000 0.988 260 E CA 1.458 57.847 56.400 -0.017 0.000 0.811 260 E CB -0.555 29.137 29.700 -0.014 0.000 0.746 260 E HN 0.351 nan 8.360 nan 0.000 0.466 261 S N -0.329 115.382 115.700 0.018 0.000 2.607 261 S HA 0.232 4.702 4.470 0.000 0.000 0.224 261 S C 1.607 176.214 174.600 0.011 0.000 0.969 261 S CA 0.521 58.730 58.200 0.014 0.000 0.927 261 S CB 0.387 63.598 63.200 0.018 0.000 0.772 261 S HN 0.212 nan 8.310 nan 0.000 0.533 262 A N 0.855 123.681 122.820 0.010 0.000 2.456 262 A HA 0.471 4.791 4.320 0.000 0.000 0.237 262 A C 1.843 179.408 177.584 -0.032 0.000 1.217 262 A CA -0.034 52.001 52.037 -0.005 0.000 0.962 262 A CB -0.172 18.832 19.000 0.007 0.000 1.079 262 A HN 0.391 nan 8.150 nan 0.000 0.536 263 R N 0.875 121.350 120.500 -0.041 0.000 2.105 263 R HA -0.106 4.234 4.340 0.000 0.000 0.239 263 R C -1.069 175.212 176.300 -0.032 0.000 1.135 263 R CA 2.347 58.412 56.100 -0.059 0.000 0.967 263 R CB -0.926 29.337 30.300 -0.061 0.000 0.861 263 R HN 0.364 nan 8.270 nan 0.000 0.442 264 P HA -0.183 nan 4.420 nan 0.000 0.213 264 P C 0.695 177.994 177.300 -0.002 0.000 1.170 264 P CA 1.184 64.283 63.100 -0.002 0.000 0.893 264 P CB -0.196 31.503 31.700 -0.001 0.000 0.784 265 R N -0.190 120.304 120.500 -0.010 0.000 2.112 265 R HA -0.223 4.117 4.340 0.000 0.000 0.242 265 R C 1.881 178.171 176.300 -0.016 0.000 1.137 265 R CA 2.487 58.579 56.100 -0.014 0.000 0.944 265 R CB -1.300 28.990 30.300 -0.017 0.000 0.857 265 R HN 0.157 nan 8.270 nan 0.000 0.435 266 C N 0.228 119.510 119.300 -0.029 0.000 2.422 266 C HA -0.035 4.425 4.460 0.000 0.000 0.279 266 C C 2.581 177.555 174.990 -0.027 0.000 1.305 266 C CA 0.483 59.475 59.018 -0.043 0.000 1.757 266 C CB -0.796 26.897 27.740 -0.078 0.000 1.962 266 C HN 0.538 nan 8.230 nan 0.000 0.499 267 I N 0.037 120.608 120.570 0.001 0.000 2.333 267 I HA -0.109 4.061 4.170 0.000 0.000 0.246 267 I C 2.743 178.919 176.117 0.099 0.000 1.106 267 I CA 1.106 62.443 61.300 0.061 0.000 1.411 267 I CB -0.532 37.523 38.000 0.092 0.000 1.082 267 I HN 0.252 nan 8.210 nan 0.000 0.420 268 R N 0.981 121.518 120.500 0.061 0.000 2.096 268 R HA -0.205 4.135 4.340 0.000 0.000 0.240 268 R C 2.188 178.538 176.300 0.084 0.000 1.139 268 R CA 1.717 57.856 56.100 0.065 0.000 0.952 268 R CB -0.356 29.960 30.300 0.026 0.000 0.854 268 R HN 0.439 nan 8.270 nan 0.000 0.436 269 E N 0.441 120.668 120.200 0.046 0.000 2.070 269 E HA -0.268 4.082 4.350 0.000 0.000 0.197 269 E C 2.009 178.665 176.600 0.094 0.000 1.004 269 E CA 1.388 57.819 56.400 0.051 0.000 0.805 269 E CB -0.062 29.640 29.700 0.004 0.000 0.744 269 E HN 0.188 nan 8.360 nan 0.000 0.451 270 K N 0.866 121.308 120.400 0.071 0.000 2.057 270 K HA -0.146 4.174 4.320 0.000 0.000 0.207 270 K C 2.123 178.841 176.600 0.196 0.000 1.049 270 K CA 0.913 57.248 56.287 0.080 0.000 0.931 270 K CB -0.088 32.392 32.500 -0.034 0.000 0.714 270 K HN 0.026 nan 8.250 nan 0.000 0.440 271 L N -0.426 120.936 121.223 0.231 0.000 1.970 271 L HA -0.245 4.095 4.340 0.000 0.000 0.212 271 L C 2.501 179.455 176.870 0.140 0.000 1.071 271 L CA 1.866 56.817 54.840 0.186 0.000 0.751 271 L CB -0.749 41.389 42.059 0.131 0.000 0.889 271 L HN 0.396 nan 8.230 nan 0.000 0.432 272 H N -0.541 118.558 119.070 0.048 0.000 2.292 272 H HA -0.241 4.315 4.556 0.000 0.000 0.292 272 H C 2.505 177.848 175.328 0.026 0.000 1.100 272 H CA 2.159 58.220 56.048 0.022 0.000 1.238 272 H CB -0.183 29.578 29.762 -0.001 0.000 1.355 272 H HN 0.218 nan 8.280 nan 0.000 0.484 273 S N -0.685 115.053 115.700 0.063 0.000 2.361 273 S HA -0.174 4.296 4.470 0.000 0.000 0.214 273 S C 1.822 176.435 174.600 0.022 0.000 1.034 273 S CA 1.476 59.684 58.200 0.014 0.000 1.025 273 S CB -0.513 62.723 63.200 0.061 0.000 0.996 273 S HN 0.598 nan 8.310 nan 0.000 0.422 274 D N 1.146 121.593 120.400 0.079 0.000 2.203 274 D HA -0.111 4.529 4.640 0.000 0.000 0.199 274 D C 1.318 177.656 176.300 0.063 0.000 0.997 274 D CA 0.893 54.950 54.000 0.094 0.000 0.863 274 D CB -0.342 40.559 40.800 0.168 0.000 0.928 274 D HN 0.388 nan 8.370 nan 0.000 0.458 275 L N 0.643 121.885 121.223 0.032 0.000 2.672 275 L HA 0.037 4.377 4.340 0.000 0.000 0.236 275 L C 0.203 177.075 176.870 0.003 0.000 1.186 275 L CA -0.111 54.740 54.840 0.019 0.000 0.977 275 L CB -0.140 41.925 42.059 0.010 0.000 1.203 275 L HN -0.119 nan 8.230 nan 0.000 0.448 276 Q N -0.421 119.390 119.800 0.020 0.000 2.437 276 Q HA -0.240 4.100 4.340 0.000 0.000 0.274 276 Q C 1.083 177.079 176.000 -0.008 0.000 1.165 276 Q CA 0.891 56.754 55.803 0.099 0.000 0.925 276 Q CB -2.063 26.784 28.738 0.181 0.000 1.327 276 Q HN 0.584 nan 8.270 nan 0.000 0.505 277 L N -1.963 119.107 121.223 -0.255 0.000 2.551 277 L HA -0.072 4.268 4.340 0.000 0.000 0.228 277 L C 2.296 178.905 176.870 -0.436 0.000 1.153 277 L CA 0.682 55.298 54.840 -0.374 0.000 0.851 277 L CB -0.242 41.501 42.059 -0.525 0.000 0.959 277 L HN 0.455 nan 8.230 nan 0.000 0.451 278 C N -0.354 118.640 119.300 -0.509 0.000 2.435 278 C HA -0.138 4.322 4.460 0.000 0.000 0.279 278 C C 2.365 177.053 174.990 -0.504 0.000 1.321 278 C CA 0.288 59.015 59.018 -0.485 0.000 1.752 278 C CB -0.713 26.613 27.740 -0.691 0.000 1.959 278 C HN 0.674 nan 8.230 nan 0.000 0.500 279 W N 0.324 121.590 121.300 -0.057 0.000 2.560 279 W HA 0.238 4.898 4.660 0.000 0.000 0.303 279 W C 2.301 178.802 176.519 -0.030 0.000 1.151 279 W CA 0.034 57.359 57.345 -0.033 0.000 1.426 279 W CB -0.858 28.580 29.460 -0.037 0.000 1.135 279 W HN 0.026 nan 8.180 nan 0.000 0.522 280 L N 0.231 121.569 121.223 0.191 0.000 2.189 280 L HA -0.228 4.112 4.340 0.000 0.000 0.214 280 L C 1.624 178.530 176.870 0.060 0.000 1.097 280 L CA 0.941 55.839 54.840 0.097 0.000 0.764 280 L CB -0.915 41.177 42.059 0.055 0.000 0.900 280 L HN -0.006 nan 8.230 nan 0.000 0.436 281 V N -2.263 117.674 119.914 0.038 0.000 3.240 281 V HA 0.007 4.127 4.120 0.000 0.000 0.218 281 V C 1.736 177.849 176.094 0.033 0.000 1.190 281 V CA 0.358 62.683 62.300 0.042 0.000 1.280 281 V CB -0.458 31.404 31.823 0.066 0.000 1.244 281 V HN 0.086 nan 8.190 nan 0.000 0.512 282 D N 0.840 121.252 120.400 0.020 0.000 2.133 282 D HA -0.123 4.517 4.640 0.000 0.000 0.192 282 D C 1.010 177.305 176.300 -0.008 0.000 1.001 282 D CA 1.436 55.433 54.000 -0.005 0.000 0.844 282 D CB -0.126 40.652 40.800 -0.038 0.000 0.944 282 D HN 0.242 nan 8.370 nan 0.000 0.447 286 I N 0.504 121.095 120.570 0.034 0.000 3.059 286 I HA 0.082 4.252 4.170 0.000 0.000 0.270 286 I C 0.701 176.830 176.117 0.020 0.000 1.238 286 I CA 0.974 62.288 61.300 0.023 0.000 1.478 286 I CB 0.341 38.353 38.000 0.021 0.000 1.097 286 I HN 0.128 nan 8.210 nan 0.000 0.455 287 I N 0.493 121.078 120.570 0.025 0.000 2.465 287 I HA 0.172 4.342 4.170 0.000 0.000 0.291 287 I C 0.378 176.510 176.117 0.026 0.000 1.014 287 I CA -0.704 60.611 61.300 0.024 0.000 1.093 287 I CB 1.959 39.975 38.000 0.026 0.000 1.267 287 I HN 0.026 nan 8.210 nan 0.000 0.431 288 S N 4.635 120.348 115.700 0.022 0.000 2.572 288 S HA 0.136 4.606 4.470 0.000 0.000 0.279 288 S C 1.111 175.726 174.600 0.025 0.000 1.341 288 S CA -0.718 57.495 58.200 0.020 0.000 1.043 288 S CB 1.575 64.784 63.200 0.016 0.000 0.887 288 S HN 0.414 nan 8.310 nan 0.000 0.516 289 V N 2.234 122.161 119.914 0.023 0.000 2.324 289 V HA -0.198 3.922 4.120 0.000 0.000 0.250 289 V C 2.303 178.410 176.094 0.021 0.000 1.060 289 V CA 2.453 64.767 62.300 0.025 0.000 1.042 289 V CB -1.098 30.734 31.823 0.015 0.000 0.650 289 V HN 0.898 nan 8.190 nan 0.000 0.450 290 D N -0.041 120.368 120.400 0.016 0.000 2.106 290 D HA -0.181 4.459 4.640 0.000 0.000 0.191 290 D C 2.008 178.318 176.300 0.016 0.000 0.997 290 D CA 1.583 55.591 54.000 0.013 0.000 0.834 290 D CB -0.413 40.393 40.800 0.010 0.000 0.956 290 D HN 0.421 nan 8.370 nan 0.000 0.448 291 D N 0.053 120.464 120.400 0.018 0.000 2.106 291 D HA -0.164 4.476 4.640 0.000 0.000 0.191 291 D C 1.990 178.305 176.300 0.026 0.000 0.997 291 D CA 1.522 55.535 54.000 0.020 0.000 0.834 291 D CB -0.381 40.431 40.800 0.020 0.000 0.956 291 D HN 0.179 nan 8.370 nan 0.000 0.448 292 A N 1.591 124.432 122.820 0.035 0.000 1.865 292 A HA -0.220 4.100 4.320 0.000 0.000 0.217 292 A C 2.102 179.715 177.584 0.049 0.000 1.191 292 A CA 1.573 53.640 52.037 0.050 0.000 0.623 292 A CB -0.458 18.585 19.000 0.072 0.000 0.826 292 A HN 0.090 nan 8.150 nan 0.000 0.444 293 E N -0.122 120.100 120.200 0.036 0.000 2.058 293 E HA -0.197 4.153 4.350 0.000 0.000 0.194 293 E C 2.421 179.034 176.600 0.020 0.000 0.997 293 E CA 1.288 57.702 56.400 0.024 0.000 0.801 293 E CB -0.744 28.963 29.700 0.011 0.000 0.746 293 E HN 0.569 nan 8.360 nan 0.000 0.450 294 A N 1.758 124.588 122.820 0.017 0.000 1.859 294 A HA -0.226 4.094 4.320 0.000 0.000 0.217 294 A C 2.297 179.890 177.584 0.014 0.000 1.198 294 A CA 1.918 53.963 52.037 0.013 0.000 0.629 294 A CB -0.924 18.083 19.000 0.012 0.000 0.830 294 A HN 0.278 nan 8.150 nan 0.000 0.446 295 L N -0.375 120.859 121.223 0.019 0.000 2.043 295 L HA -0.179 4.161 4.340 0.000 0.000 0.212 295 L C 2.163 179.044 176.870 0.018 0.000 1.075 295 L CA 2.689 57.539 54.840 0.017 0.000 0.752 295 L CB -0.771 41.302 42.059 0.023 0.000 0.891 295 L HN 0.388 nan 8.230 nan 0.000 0.432 296 K N -0.463 119.955 120.400 0.030 0.000 2.097 296 K HA -0.153 4.167 4.320 0.000 0.000 0.206 296 K C 1.743 178.356 176.600 0.022 0.000 1.049 296 K CA 1.487 57.795 56.287 0.035 0.000 0.933 296 K CB -0.150 32.381 32.500 0.052 0.000 0.717 296 K HN 0.437 nan 8.250 nan 0.000 0.442 297 D N 0.632 121.041 120.400 0.016 0.000 2.095 297 D HA -0.175 4.465 4.640 0.000 0.000 0.192 297 D C 1.708 178.011 176.300 0.005 0.000 0.990 297 D CA 1.442 55.448 54.000 0.009 0.000 0.836 297 D CB -0.362 40.442 40.800 0.007 0.000 0.979 297 D HN 0.269 nan 8.370 nan 0.000 0.447 298 E N 0.290 120.491 120.200 0.002 0.000 2.086 298 E HA -0.191 4.159 4.350 0.000 0.000 0.200 298 E C 2.168 178.762 176.600 -0.010 0.000 1.012 298 E CA 0.901 57.299 56.400 -0.004 0.000 0.812 298 E CB -0.099 29.597 29.700 -0.006 0.000 0.743 298 E HN 0.272 nan 8.360 nan 0.000 0.453 299 I N 1.025 121.587 120.570 -0.014 0.000 2.353 299 I HA -0.160 4.010 4.170 0.000 0.000 0.248 299 I C 2.299 178.405 176.117 -0.019 0.000 1.119 299 I CA 1.297 62.578 61.300 -0.032 0.000 1.417 299 I CB -1.605 36.364 38.000 -0.051 0.000 1.078 299 I HN 0.089 nan 8.210 nan 0.000 0.421 300 T N 0.531 115.086 114.554 0.003 0.000 2.746 300 T HA -0.193 4.157 4.350 0.000 0.000 0.267 300 T C 1.833 176.539 174.700 0.011 0.000 1.039 300 T CA 1.555 63.667 62.100 0.020 0.000 1.142 300 T CB -0.112 68.772 68.868 0.026 0.000 0.866 300 T HN 0.198 nan 8.240 nan 0.000 0.444 301 E N 1.038 121.240 120.200 0.004 0.000 2.065 301 E HA -0.125 4.225 4.350 0.000 0.000 0.201 301 E C 2.013 178.613 176.600 -0.000 0.000 1.016 301 E CA 1.219 57.620 56.400 0.002 0.000 0.818 301 E CB -0.577 29.122 29.700 -0.001 0.000 0.749 301 E HN 0.444 nan 8.360 nan 0.000 0.453 302 L N -0.713 120.506 121.223 -0.007 0.000 1.955 302 L HA -0.234 4.106 4.340 0.000 0.000 0.213 302 L C 2.460 179.328 176.870 -0.004 0.000 1.072 302 L CA 1.426 56.259 54.840 -0.012 0.000 0.755 302 L CB -0.880 41.163 42.059 -0.027 0.000 0.888 302 L HN 0.084 nan 8.230 nan 0.000 0.432 303 V N 0.308 120.222 119.914 -0.001 0.000 2.370 303 V HA -0.316 3.804 4.120 0.000 0.000 0.252 303 V C 2.349 178.459 176.094 0.027 0.000 1.068 303 V CA 1.805 64.120 62.300 0.024 0.000 1.061 303 V CB -0.551 31.311 31.823 0.065 0.000 0.656 303 V HN 0.379 nan 8.190 nan 0.000 0.455 304 L N -0.198 121.037 121.223 0.020 0.000 2.465 304 L HA 0.015 4.355 4.340 0.000 0.000 0.224 304 L C 2.061 178.937 176.870 0.010 0.000 1.145 304 L CA 0.966 55.815 54.840 0.014 0.000 0.834 304 L CB -0.456 41.609 42.059 0.011 0.000 0.944 304 L HN 0.356 nan 8.230 nan 0.000 0.451 305 A N -0.787 122.038 122.820 0.008 0.000 2.460 305 A HA 0.493 4.813 4.320 0.000 0.000 0.258 305 A C 1.523 179.111 177.584 0.006 0.000 1.300 305 A CA 0.533 52.574 52.037 0.005 0.000 0.913 305 A CB -0.067 18.934 19.000 0.002 0.000 1.031 305 A HN 0.453 nan 8.150 nan 0.000 0.512 306 G N -0.265 108.541 108.800 0.010 0.000 2.259 306 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 306 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 306 G C 0.473 175.380 174.900 0.011 0.000 1.001 306 G CA 0.108 45.214 45.100 0.011 0.000 0.627 306 G HN 0.824 nan 8.290 nan 0.000 0.501 307 R N 1.911 122.415 120.500 0.006 0.000 2.537 307 R HA 0.302 4.642 4.340 0.000 0.000 0.281 307 R C 0.048 176.356 176.300 0.013 0.000 0.988 307 R CA 0.263 56.362 56.100 -0.001 0.000 1.077 307 R CB 0.278 30.568 30.300 -0.015 0.000 0.932 307 R HN 0.193 nan 8.270 nan 0.000 0.409 308 E N 5.008 125.215 120.200 0.011 0.000 2.328 308 E HA -0.111 4.239 4.350 0.000 0.000 0.265 308 E C 0.253 176.878 176.600 0.042 0.000 1.057 308 E CA 0.142 56.563 56.400 0.036 0.000 0.916 308 E CB 0.109 29.825 29.700 0.026 0.000 0.993 308 E HN 0.664 nan 8.360 nan 0.000 0.446 309 Y N 4.189 124.480 120.300 -0.014 0.000 2.029 309 Y HA -0.444 4.106 4.550 0.000 0.000 0.269 309 Y C 2.526 178.418 175.900 -0.013 0.000 1.201 309 Y CA 2.772 60.863 58.100 -0.015 0.000 1.115 309 Y CB -0.440 38.009 38.460 -0.018 0.000 0.945 309 Y HN 0.595 nan 8.280 nan 0.000 0.497 310 S N -0.246 115.541 115.700 0.145 0.000 2.389 310 S HA -0.362 4.108 4.470 0.000 0.000 0.229 310 S C 1.893 176.455 174.600 -0.064 0.000 1.048 310 S CA 2.259 60.495 58.200 0.061 0.000 1.117 310 S CB -0.680 62.565 63.200 0.075 0.000 1.020 310 S HN 0.734 nan 8.310 nan 0.000 0.430 311 E N 1.057 121.228 120.200 -0.047 0.000 2.077 311 E HA -0.093 4.257 4.350 0.000 0.000 0.193 311 E C 2.525 179.059 176.600 -0.111 0.000 0.989 311 E CA 1.043 57.404 56.400 -0.064 0.000 0.800 311 E CB -0.440 29.236 29.700 -0.039 0.000 0.746 311 E HN 0.682 nan 8.360 nan 0.000 0.452 312 A N 1.620 124.350 122.820 -0.150 0.000 1.902 312 A HA -0.182 4.138 4.320 0.000 0.000 0.217 312 A C 2.210 179.644 177.584 -0.249 0.000 1.181 312 A CA 1.135 53.061 52.037 -0.185 0.000 0.623 312 A CB -0.589 18.293 19.000 -0.197 0.000 0.818 312 A HN 0.217 nan 8.150 nan 0.000 0.443 313 L N 0.244 121.228 121.223 -0.399 0.000 2.079 313 L HA -0.132 4.208 4.340 0.000 0.000 0.210 313 L C 2.500 179.259 176.870 -0.185 0.000 1.081 313 L CA 2.513 57.135 54.840 -0.364 0.000 0.752 313 L CB -0.860 40.933 42.059 -0.443 0.000 0.896 313 L HN 0.321 nan 8.230 nan 0.000 0.433 314 S N -0.573 115.037 115.700 -0.149 0.000 2.370 314 S HA -0.230 4.240 4.470 0.000 0.000 0.226 314 S C 1.841 176.372 174.600 -0.115 0.000 1.033 314 S CA 1.396 59.529 58.200 -0.111 0.000 1.011 314 S CB -0.324 62.823 63.200 -0.088 0.000 0.852 314 S HN 0.585 nan 8.310 nan 0.000 0.457 315 E N 1.382 121.517 120.200 -0.108 0.000 2.150 315 E HA -0.044 4.306 4.350 0.000 0.000 0.193 315 E C 1.999 178.549 176.600 -0.084 0.000 0.985 315 E CA 1.379 57.725 56.400 -0.090 0.000 0.814 315 E CB -0.858 28.795 29.700 -0.077 0.000 0.752 315 E HN 0.410 nan 8.360 nan 0.000 0.466 316 G N 0.297 109.042 108.800 -0.092 0.000 2.408 316 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 316 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 316 G C 1.768 176.646 174.900 -0.037 0.000 1.150 316 G CA 0.614 45.677 45.100 -0.062 0.000 0.776 316 G HN 0.228 nan 8.290 nan 0.000 0.542 317 R N 0.090 120.553 120.500 -0.063 0.000 2.081 317 R HA -0.014 4.326 4.340 0.000 0.000 0.235 317 R C 2.606 178.820 176.300 -0.144 0.000 1.131 317 R CA 1.329 57.398 56.100 -0.052 0.000 0.960 317 R CB -0.266 29.966 30.300 -0.113 0.000 0.856 317 R HN 0.307 nan 8.270 nan 0.000 0.436 318 R N 0.527 120.911 120.500 -0.194 0.000 2.113 318 R HA -0.174 4.166 4.340 0.000 0.000 0.231 318 R C 2.246 178.516 176.300 -0.050 0.000 1.129 318 R CA 2.111 58.103 56.100 -0.180 0.000 0.915 318 R CB -0.191 30.036 30.300 -0.122 0.000 0.837 318 R HN 0.217 nan 8.270 nan 0.000 0.430 319 R N 0.516 121.002 120.500 -0.024 0.000 2.159 319 R HA -0.165 4.175 4.340 0.000 0.000 0.237 319 R C 2.435 178.763 176.300 0.047 0.000 1.131 319 R CA 1.353 57.458 56.100 0.008 0.000 0.982 319 R CB -0.518 29.781 30.300 -0.002 0.000 0.868 319 R HN 0.381 nan 8.270 nan 0.000 0.453 320 L N 0.186 121.456 121.223 0.078 0.000 1.988 320 L HA -0.190 4.150 4.340 0.000 0.000 0.207 320 L C 2.098 179.064 176.870 0.159 0.000 1.071 320 L CA 1.659 56.569 54.840 0.117 0.000 0.744 320 L CB -0.302 41.849 42.059 0.153 0.000 0.893 320 L HN 0.178 nan 8.230 nan 0.000 0.433 321 H N -0.029 119.037 119.070 -0.006 0.000 2.321 321 H HA -0.279 4.277 4.556 0.000 0.000 0.295 321 H C 2.060 177.385 175.328 -0.004 0.000 1.102 321 H CA 1.934 57.979 56.048 -0.005 0.000 1.266 321 H CB -0.366 29.392 29.762 -0.008 0.000 1.363 321 H HN 0.467 nan 8.280 nan 0.000 0.492 322 E N 0.654 120.934 120.200 0.132 0.000 2.048 322 E HA -0.203 4.147 4.350 0.000 0.000 0.202 322 E C 2.146 178.772 176.600 0.044 0.000 1.021 322 E CA 1.971 58.410 56.400 0.065 0.000 0.825 322 E CB -0.202 29.522 29.700 0.040 0.000 0.756 322 E HN 0.488 nan 8.360 nan 0.000 0.454 323 I N 0.952 121.547 120.570 0.041 0.000 2.151 323 I HA -0.329 3.841 4.170 0.000 0.000 0.243 323 I C 2.741 178.867 176.117 0.016 0.000 1.080 323 I CA 1.102 62.417 61.300 0.026 0.000 1.339 323 I CB -0.565 37.451 38.000 0.027 0.000 1.039 323 I HN 0.217 nan 8.210 nan 0.000 0.409 324 L N 0.970 122.199 121.223 0.011 0.000 2.042 324 L HA -0.173 4.167 4.340 0.000 0.000 0.210 324 L C 1.844 178.708 176.870 -0.011 0.000 1.076 324 L CA 1.327 56.159 54.840 -0.013 0.000 0.749 324 L CB -0.487 41.539 42.059 -0.055 0.000 0.893 324 L HN 0.394 nan 8.230 nan 0.000 0.432 325 R N -0.601 119.899 120.500 0.000 0.000 4.518 325 R HA 0.297 4.638 4.340 0.000 0.000 0.243 325 R C -0.131 176.174 176.300 0.008 0.000 1.720 325 R CA -0.061 56.041 56.100 0.003 0.000 1.526 325 R CB 0.394 30.700 30.300 0.011 0.000 1.425 325 R HN -0.013 nan 8.270 nan 0.000 0.787 326 S N 0.000 115.703 115.700 0.005 0.000 2.498 326 S HA 0.000 4.470 4.470 0.000 0.000 0.327 326 S CA 0.000 58.204 58.200 0.006 0.000 1.107 326 S CB 0.000 63.206 63.200 0.009 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517