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 3gpk_1_B DATA FIRST_RESID -3 DATA SEQUENCE SLGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX TEEYRIGEIF LAATEENKPQ VFANAEKIVE QLKQGGSFVA DATA SEQUENCE YARQYSEAST AAVGGDLGWI RLAQLPTELA TTAASXGPGQ LAGPVEIRGG DATA SEQUENCE FSILYLIDKR EGHHH 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.625 174.600 0.041 0.000 1.055 -3 S CA 0.000 58.218 58.200 0.031 0.000 1.107 -3 S CB 0.000 63.212 63.200 0.020 0.000 0.593 -2 L N 2.470 123.721 121.223 0.046 0.000 2.127 -2 L HA 0.038 4.379 4.340 0.001 0.000 0.211 -2 L C 1.669 178.597 176.870 0.096 0.000 1.089 -2 L CA 1.338 56.220 54.840 0.070 0.000 0.757 -2 L CB -0.853 41.243 42.059 0.062 0.000 0.899 -2 L HN 0.419 nan 8.230 nan 0.000 0.434 208 E N 1.910 122.164 120.200 0.090 0.000 2.442 208 E HA 0.242 4.592 4.350 0.001 0.000 0.262 208 E C -0.349 176.319 176.600 0.113 0.000 1.004 208 E CA 0.393 56.817 56.400 0.041 0.000 0.928 208 E CB 0.561 30.253 29.700 -0.013 0.000 0.937 208 E HN 0.541 nan 8.360 nan 0.000 0.446 209 E N 2.055 122.283 120.200 0.047 0.000 2.179 209 E HA 0.280 4.630 4.350 0.001 0.000 0.275 209 E C -1.132 175.599 176.600 0.218 0.000 0.945 209 E CA -0.495 56.045 56.400 0.234 0.000 0.792 209 E CB 1.165 31.012 29.700 0.245 0.000 1.125 209 E HN 0.381 nan 8.360 nan 0.000 0.397 210 Y N 0.846 121.291 120.300 0.242 0.000 2.364 210 Y HA 0.324 4.875 4.550 0.001 0.000 0.340 210 Y C 0.219 176.046 175.900 -0.122 0.000 0.975 210 Y CA -0.998 57.153 58.100 0.084 0.000 1.089 210 Y CB 1.749 40.213 38.460 0.005 0.000 1.192 210 Y HN 0.346 nan 8.280 nan 0.000 0.454 211 R N 4.389 124.664 120.500 -0.375 0.000 2.233 211 R HA 0.543 4.883 4.340 0.001 0.000 0.334 211 R C -1.600 174.481 176.300 -0.365 0.000 1.037 211 R CA -0.003 55.652 56.100 -0.741 0.000 0.920 211 R CB -0.144 29.277 30.300 -1.465 0.000 1.137 211 R HN 0.701 nan 8.270 nan 0.000 0.492 212 I N 2.662 123.109 120.570 -0.205 0.000 2.493 212 I HA 0.448 4.618 4.170 0.001 0.000 0.298 212 I C 0.600 176.673 176.117 -0.073 0.000 0.998 212 I CA -1.016 60.208 61.300 -0.127 0.000 1.137 212 I CB 2.269 40.239 38.000 -0.049 0.000 1.310 212 I HN 0.655 nan 8.210 nan 0.000 0.445 213 G N 3.690 112.449 108.800 -0.067 0.000 2.379 213 G HA2 0.555 4.515 3.960 0.001 0.000 0.327 213 G HA3 0.555 4.515 3.960 0.001 0.000 0.327 213 G C -1.206 173.864 174.900 0.283 0.000 1.145 213 G CA -0.250 44.891 45.100 0.068 0.000 0.905 213 G HN 0.668 nan 8.290 nan 0.000 0.466 214 E N 1.793 122.252 120.200 0.431 0.000 2.293 214 E HA 0.509 4.859 4.350 0.001 0.000 0.270 214 E C -1.176 175.620 176.600 0.327 0.000 0.879 214 E CA -0.788 55.849 56.400 0.396 0.000 0.756 214 E CB 1.995 31.825 29.700 0.217 0.000 1.208 214 E HN 0.355 nan 8.360 nan 0.000 0.428 215 I N 4.797 125.518 120.570 0.252 0.000 2.382 215 I HA 0.289 4.460 4.170 0.001 0.000 0.285 215 I C -0.977 175.266 176.117 0.211 0.000 1.007 215 I CA -0.849 60.516 61.300 0.108 0.000 1.142 215 I CB 0.964 38.909 38.000 -0.092 0.000 1.289 215 I HN 0.469 nan 8.210 nan 0.000 0.453 216 F N 8.300 128.294 119.950 0.073 0.000 2.415 216 F HA 0.589 5.116 4.527 0.001 0.000 0.348 216 F C -1.129 174.723 175.800 0.087 0.000 1.119 216 F CA -0.852 57.197 58.000 0.081 0.000 1.069 216 F CB 0.864 39.905 39.000 0.067 0.000 1.124 216 F HN 0.199 nan 8.300 nan 0.000 0.472 217 L N 7.221 128.101 121.223 -0.571 0.000 2.318 217 L HA 0.607 4.948 4.340 0.001 0.000 0.277 217 L C 0.155 176.543 176.870 -0.803 0.000 1.008 217 L CA -0.973 53.550 54.840 -0.527 0.000 0.846 217 L CB 1.102 43.066 42.059 -0.157 0.000 1.220 217 L HN 0.799 nan 8.230 nan 0.000 0.423 218 A N 3.224 125.490 122.820 -0.922 0.000 2.386 218 A HA 0.825 5.145 4.320 0.001 0.000 0.248 218 A C 0.104 177.598 177.584 -0.148 0.000 1.082 218 A CA 0.084 51.806 52.037 -0.526 0.000 0.789 218 A CB 0.781 19.649 19.000 -0.220 0.000 1.025 218 A HN 0.840 nan 8.150 nan 0.000 0.490 219 A N 0.878 123.677 122.820 -0.036 0.000 2.566 219 A HA 0.667 4.988 4.320 0.001 0.000 0.297 219 A C -0.047 177.554 177.584 0.028 0.000 1.059 219 A CA 0.051 52.106 52.037 0.029 0.000 0.691 219 A CB 0.467 19.538 19.000 0.119 0.000 1.282 219 A HN 1.813 nan 8.150 nan 0.000 0.401 220 T N -0.247 114.329 114.554 0.036 0.000 2.899 220 T HA 0.345 4.696 4.350 0.001 0.000 0.295 220 T C 0.725 175.443 174.700 0.031 0.000 1.033 220 T CA -0.111 62.007 62.100 0.029 0.000 1.084 220 T CB 0.820 69.705 68.868 0.028 0.000 0.979 220 T HN 0.541 nan 8.240 nan 0.000 0.532 221 E N 1.318 121.529 120.200 0.019 0.000 2.147 221 E HA -0.212 4.138 4.350 0.001 0.000 0.199 221 E C 2.053 178.673 176.600 0.034 0.000 1.005 221 E CA 2.055 58.465 56.400 0.017 0.000 0.810 221 E CB -0.226 29.478 29.700 0.007 0.000 0.736 221 E HN 0.997 nan 8.360 nan 0.000 0.460 222 E N 0.009 120.228 120.200 0.032 0.000 2.347 222 E HA -0.061 4.290 4.350 0.001 0.000 0.196 222 E C 1.136 177.764 176.600 0.047 0.000 1.008 222 E CA 0.599 57.020 56.400 0.034 0.000 0.852 222 E CB -0.073 29.642 29.700 0.025 0.000 0.783 222 E HN 0.086 nan 8.360 nan 0.000 0.505 223 N N 0.758 119.493 118.700 0.058 0.000 2.236 223 N HA 0.082 4.823 4.740 0.001 0.000 0.196 223 N C 0.917 176.499 175.510 0.122 0.000 1.114 223 N CA 0.038 53.131 53.050 0.071 0.000 0.859 223 N CB 0.437 38.958 38.487 0.056 0.000 0.982 223 N HN 0.162 nan 8.380 nan 0.000 0.493 224 K N 1.110 121.607 120.400 0.162 0.000 2.074 224 K HA -0.113 4.207 4.320 0.001 0.000 0.209 224 K C -0.789 176.005 176.600 0.324 0.000 1.048 224 K CA 1.439 57.928 56.287 0.336 0.000 0.926 224 K CB -0.583 32.097 32.500 0.300 0.000 0.713 224 K HN 0.102 nan 8.250 nan 0.000 0.444 225 P HA -0.210 nan 4.420 nan 0.000 0.215 225 P C 1.197 178.557 177.300 0.099 0.000 1.153 225 P CA 1.254 64.428 63.100 0.123 0.000 0.853 225 P CB 0.049 31.792 31.700 0.071 0.000 0.788 226 Q N -0.190 119.655 119.800 0.075 0.000 2.046 226 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 226 Q C 1.843 177.845 176.000 0.003 0.000 0.975 226 Q CA 1.649 57.472 55.803 0.034 0.000 0.836 226 Q CB -0.531 28.225 28.738 0.031 0.000 0.896 226 Q HN 0.013 nan 8.270 nan 0.000 0.428 227 V N 0.843 120.784 119.914 0.046 0.000 2.427 227 V HA -0.213 3.908 4.120 0.001 0.000 0.248 227 V C 2.066 178.049 176.094 -0.185 0.000 1.051 227 V CA 1.788 64.092 62.300 0.007 0.000 1.048 227 V CB -0.794 31.126 31.823 0.163 0.000 0.666 227 V HN 0.438 nan 8.190 nan 0.000 0.456 228 F N 1.690 121.367 119.950 -0.456 0.000 2.134 228 F HA -0.156 4.371 4.527 0.001 0.000 0.299 228 F C 2.288 177.823 175.800 -0.442 0.000 1.097 228 F CA 1.408 58.892 58.000 -0.860 0.000 1.264 228 F CB -0.547 37.922 39.000 -0.886 0.000 1.001 228 F HN 0.075 nan 8.300 nan 0.000 0.479 229 A N 0.202 122.862 122.820 -0.268 0.000 1.908 229 A HA -0.284 4.036 4.320 0.001 0.000 0.218 229 A C 2.033 179.414 177.584 -0.339 0.000 1.181 229 A CA 2.071 53.955 52.037 -0.255 0.000 0.627 229 A CB -1.256 17.698 19.000 -0.078 0.000 0.818 229 A HN 0.565 nan 8.150 nan 0.000 0.445 230 N N 0.019 118.543 118.700 -0.293 0.000 2.142 230 N HA -0.043 4.697 4.740 0.001 0.000 0.186 230 N C 1.708 176.971 175.510 -0.411 0.000 1.023 230 N CA 1.843 54.719 53.050 -0.290 0.000 0.852 230 N CB -0.358 37.999 38.487 -0.217 0.000 0.998 230 N HN 0.345 nan 8.380 nan 0.000 0.424 231 A N 0.547 123.071 122.820 -0.492 0.000 1.930 231 A HA -0.135 4.186 4.320 0.001 0.000 0.217 231 A C 2.112 179.364 177.584 -0.553 0.000 1.175 231 A CA 1.408 53.139 52.037 -0.509 0.000 0.627 231 A CB -0.740 17.959 19.000 -0.502 0.000 0.815 231 A HN 0.435 nan 8.150 nan 0.000 0.443 232 E N 0.603 120.361 120.200 -0.735 0.000 2.077 232 E HA -0.198 4.153 4.350 0.001 0.000 0.193 232 E C 1.818 178.195 176.600 -0.372 0.000 0.989 232 E CA 1.461 57.498 56.400 -0.606 0.000 0.800 232 E CB -0.189 29.092 29.700 -0.698 0.000 0.746 232 E HN 0.663 nan 8.360 nan 0.000 0.452 233 K N 0.035 120.231 120.400 -0.341 0.000 2.148 233 K HA -0.039 4.282 4.320 0.001 0.000 0.204 233 K C 2.354 178.785 176.600 -0.282 0.000 1.050 233 K CA 0.989 57.127 56.287 -0.248 0.000 0.942 233 K CB -0.029 32.352 32.500 -0.198 0.000 0.724 233 K HN 0.188 nan 8.250 nan 0.000 0.446 234 I N 0.528 120.871 120.570 -0.378 0.000 2.252 234 I HA -0.253 3.918 4.170 0.001 0.000 0.245 234 I C 2.147 177.971 176.117 -0.488 0.000 1.102 234 I CA 0.928 61.920 61.300 -0.512 0.000 1.385 234 I CB -0.188 37.475 38.000 -0.561 0.000 1.064 234 I HN -0.082 nan 8.210 nan 0.000 0.414 235 V N 0.846 120.553 119.914 -0.346 0.000 2.332 235 V HA -0.294 3.826 4.120 0.001 0.000 0.248 235 V C 2.538 178.513 176.094 -0.198 0.000 1.055 235 V CA 2.170 64.329 62.300 -0.235 0.000 1.038 235 V CB -0.638 31.081 31.823 -0.173 0.000 0.651 235 V HN 0.439 nan 8.190 nan 0.000 0.450 236 E N 0.175 120.258 120.200 -0.194 0.000 2.085 236 E HA -0.233 4.117 4.350 0.001 0.000 0.194 236 E C 2.226 178.744 176.600 -0.136 0.000 0.994 236 E CA 1.474 57.792 56.400 -0.137 0.000 0.801 236 E CB -0.305 29.322 29.700 -0.121 0.000 0.743 236 E HN 0.514 nan 8.360 nan 0.000 0.453 237 Q N -0.126 119.557 119.800 -0.195 0.000 2.167 237 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 237 Q C 2.431 178.330 176.000 -0.169 0.000 0.970 237 Q CA 0.926 56.634 55.803 -0.159 0.000 0.855 237 Q CB -0.218 28.424 28.738 -0.160 0.000 0.911 237 Q HN 0.404 nan 8.270 nan 0.000 0.438 238 L N 0.471 121.537 121.223 -0.262 0.000 2.056 238 L HA -0.152 4.188 4.340 0.001 0.000 0.207 238 L C 2.145 178.972 176.870 -0.071 0.000 1.078 238 L CA 0.903 55.648 54.840 -0.158 0.000 0.749 238 L CB -0.323 41.650 42.059 -0.143 0.000 0.901 238 L HN 0.058 nan 8.230 nan 0.000 0.433 239 K N -0.123 120.235 120.400 -0.070 0.000 2.283 239 K HA -0.106 4.214 4.320 0.001 0.000 0.202 239 K C 1.737 178.321 176.600 -0.026 0.000 1.048 239 K CA 0.871 57.136 56.287 -0.036 0.000 0.948 239 K CB -0.117 32.362 32.500 -0.035 0.000 0.742 239 K HN 0.323 nan 8.250 nan 0.000 0.458 240 Q N -0.574 119.208 119.800 -0.031 0.000 2.320 240 Q HA 0.122 4.462 4.340 0.001 0.000 0.201 240 Q C 0.719 176.720 176.000 0.002 0.000 0.910 240 Q CA 0.456 56.252 55.803 -0.012 0.000 0.946 240 Q CB 0.814 29.545 28.738 -0.011 0.000 1.062 240 Q HN 0.498 nan 8.270 nan 0.000 0.503 241 G N -0.227 108.574 108.800 0.001 0.000 2.179 241 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 241 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 241 G C 0.499 175.425 174.900 0.044 0.000 0.990 241 G CA -0.303 44.806 45.100 0.015 0.000 0.646 241 G HN 0.538 nan 8.290 nan 0.000 0.517 242 G N 0.205 109.047 108.800 0.070 0.000 2.554 242 G HA2 0.476 4.437 3.960 0.001 0.000 0.238 242 G HA3 0.476 4.437 3.960 0.001 0.000 0.238 242 G C 0.497 175.504 174.900 0.179 0.000 1.259 242 G CA 0.979 46.192 45.100 0.188 0.000 0.843 242 G HN 1.276 nan 8.290 nan 0.000 0.582 243 S N 0.972 116.797 115.700 0.208 0.000 2.481 243 S HA 0.106 4.577 4.470 0.001 0.000 0.276 243 S C 1.095 175.843 174.600 0.247 0.000 1.247 243 S CA -0.631 57.664 58.200 0.159 0.000 1.053 243 S CB 0.062 63.312 63.200 0.083 0.000 0.925 243 S HN 0.466 nan 8.310 nan 0.000 0.491 244 F N 5.460 125.433 119.950 0.038 0.000 2.134 244 F HA -0.093 4.435 4.527 0.001 0.000 0.299 244 F C 1.953 177.809 175.800 0.094 0.000 1.097 244 F CA 1.824 59.847 58.000 0.039 0.000 1.264 244 F CB -0.332 38.600 39.000 -0.113 0.000 1.001 244 F HN 0.543 nan 8.300 nan 0.000 0.479 245 V N 0.364 120.421 119.914 0.239 0.000 2.332 245 V HA -0.334 3.787 4.120 0.001 0.000 0.248 245 V C 2.688 178.802 176.094 0.033 0.000 1.055 245 V CA 1.768 64.153 62.300 0.142 0.000 1.038 245 V CB -1.606 30.289 31.823 0.120 0.000 0.651 245 V HN 0.479 nan 8.190 nan 0.000 0.450 246 A N -1.068 121.760 122.820 0.013 0.000 1.877 246 A HA -0.233 4.087 4.320 0.001 0.000 0.216 246 A C 2.091 179.590 177.584 -0.141 0.000 1.186 246 A CA 1.930 53.916 52.037 -0.084 0.000 0.620 246 A CB -0.803 18.119 19.000 -0.129 0.000 0.822 246 A HN 0.548 nan 8.150 nan 0.000 0.443 247 Y N -0.095 120.158 120.300 -0.079 0.000 2.224 247 Y HA -0.086 4.464 4.550 0.001 0.000 0.289 247 Y C 2.897 178.750 175.900 -0.079 0.000 1.146 247 Y CA 1.016 59.093 58.100 -0.038 0.000 1.182 247 Y CB -0.408 37.983 38.460 -0.115 0.000 0.983 247 Y HN 0.344 nan 8.280 nan 0.000 0.524 248 A N 0.192 122.965 122.820 -0.079 0.000 1.873 248 A HA -0.191 4.130 4.320 0.001 0.000 0.215 248 A C 2.251 179.828 177.584 -0.010 0.000 1.186 248 A CA 1.644 53.629 52.037 -0.086 0.000 0.616 248 A CB -0.561 18.376 19.000 -0.104 0.000 0.823 248 A HN 0.380 nan 8.150 nan 0.000 0.442 249 R N -1.132 119.352 120.500 -0.027 0.000 2.105 249 R HA -0.180 4.160 4.340 0.001 0.000 0.239 249 R C 2.483 178.733 176.300 -0.083 0.000 1.135 249 R CA 1.725 57.802 56.100 -0.038 0.000 0.967 249 R CB -0.186 30.087 30.300 -0.045 0.000 0.861 249 R HN 0.669 nan 8.270 nan 0.000 0.442 250 Q N -0.537 119.177 119.800 -0.142 0.000 2.062 250 Q HA -0.098 4.243 4.340 0.001 0.000 0.196 250 Q C 0.937 176.734 176.000 -0.338 0.000 0.967 250 Q CA 1.639 57.262 55.803 -0.301 0.000 0.832 250 Q CB 0.076 28.525 28.738 -0.482 0.000 0.899 250 Q HN 0.365 nan 8.270 nan 0.000 0.442 251 Y N -0.890 119.383 120.300 -0.045 0.000 2.498 251 Y HA 0.394 4.945 4.550 0.001 0.000 0.259 251 Y C 0.757 176.638 175.900 -0.032 0.000 1.086 251 Y CA 0.133 58.213 58.100 -0.033 0.000 1.287 251 Y CB 0.314 38.768 38.460 -0.009 0.000 1.146 251 Y HN -0.069 nan 8.280 nan 0.000 0.523 252 S N 1.078 116.854 115.700 0.127 0.000 2.533 252 S HA -0.004 4.467 4.470 0.001 0.000 0.282 252 S C 0.798 175.467 174.600 0.114 0.000 1.304 252 S CA -0.137 58.134 58.200 0.117 0.000 1.063 252 S CB 0.399 63.670 63.200 0.118 0.000 0.881 252 S HN 0.432 nan 8.310 nan 0.000 0.493 253 E N 2.372 122.662 120.200 0.150 0.000 2.465 253 E HA 0.277 4.628 4.350 0.001 0.000 0.195 253 E C 0.271 177.048 176.600 0.295 0.000 1.028 253 E CA -0.290 56.212 56.400 0.170 0.000 0.899 253 E CB 0.624 30.363 29.700 0.065 0.000 1.032 253 E HN 0.630 nan 8.360 nan 0.000 0.468 254 A N 0.765 123.760 122.820 0.293 0.000 2.269 254 A HA 0.278 4.598 4.320 0.001 0.000 0.319 254 A C 1.301 178.954 177.584 0.114 0.000 1.110 254 A CA -0.265 51.890 52.037 0.197 0.000 0.847 254 A CB 0.740 19.837 19.000 0.161 0.000 1.161 254 A HN 0.178 nan 8.150 nan 0.000 0.497 255 S N -0.539 115.205 115.700 0.073 0.000 2.469 255 S HA -0.144 4.327 4.470 0.001 0.000 0.238 255 S C 1.227 175.860 174.600 0.055 0.000 0.998 255 S CA 1.746 59.978 58.200 0.055 0.000 0.957 255 S CB -0.932 62.290 63.200 0.037 0.000 0.764 255 S HN 1.169 nan 8.310 nan 0.000 0.514 256 T N -1.706 112.888 114.554 0.066 0.000 3.129 256 T HA 0.563 4.914 4.350 0.001 0.000 0.251 256 T C 1.707 176.453 174.700 0.077 0.000 1.117 256 T CA 0.326 62.467 62.100 0.069 0.000 1.034 256 T CB -0.099 68.815 68.868 0.077 0.000 0.968 256 T HN 0.463 nan 8.240 nan 0.000 0.526 257 A N 1.999 124.864 122.820 0.075 0.000 1.908 257 A HA 0.177 4.498 4.320 0.001 0.000 0.218 257 A C 2.779 180.389 177.584 0.043 0.000 1.181 257 A CA 1.755 53.829 52.037 0.062 0.000 0.627 257 A CB -1.412 17.620 19.000 0.054 0.000 0.818 257 A HN 0.744 nan 8.150 nan 0.000 0.445 258 A N -0.274 122.568 122.820 0.037 0.000 1.978 258 A HA 0.010 4.331 4.320 0.001 0.000 0.220 258 A C 1.771 179.375 177.584 0.034 0.000 1.170 258 A CA 1.820 53.873 52.037 0.026 0.000 0.636 258 A CB -0.961 18.053 19.000 0.023 0.000 0.810 258 A HN 1.224 nan 8.150 nan 0.000 0.448 259 V N -3.924 116.018 119.914 0.048 0.000 3.110 259 V HA 0.593 4.713 4.120 0.001 0.000 0.368 259 V C 1.018 177.159 176.094 0.079 0.000 1.332 259 V CA 0.205 62.538 62.300 0.055 0.000 1.287 259 V CB -1.012 30.842 31.823 0.052 0.000 1.277 259 V HN 1.406 nan 8.190 nan 0.000 0.502 260 G N -0.018 108.832 108.800 0.083 0.000 2.160 260 G HA2 0.011 3.971 3.960 0.001 0.000 0.251 260 G HA3 0.011 3.971 3.960 0.001 0.000 0.251 260 G C 1.246 176.271 174.900 0.208 0.000 1.008 260 G CA 0.399 45.575 45.100 0.127 0.000 0.724 260 G HN 2.211 nan 8.290 nan 0.000 0.514 261 G N -0.940 107.960 108.800 0.167 0.000 2.162 261 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 261 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 261 G C 0.180 175.204 174.900 0.206 0.000 0.976 261 G CA 0.931 46.163 45.100 0.219 0.000 0.655 261 G HN 1.290 nan 8.290 nan 0.000 0.533 262 D N 0.485 120.970 120.400 0.142 0.000 2.363 262 D HA 0.268 4.909 4.640 0.001 0.000 0.263 262 D C 1.760 178.084 176.300 0.040 0.000 1.258 262 D CA -0.208 53.833 54.000 0.069 0.000 0.907 262 D CB 0.267 41.092 40.800 0.040 0.000 1.107 262 D HN 0.261 nan 8.370 nan 0.000 0.495 263 L N 3.225 124.457 121.223 0.015 0.000 2.554 263 L HA 0.188 4.529 4.340 0.001 0.000 0.226 263 L C 1.603 178.469 176.870 -0.008 0.000 1.137 263 L CA 0.292 55.140 54.840 0.012 0.000 0.863 263 L CB -0.698 41.368 42.059 0.012 0.000 0.985 263 L HN 0.651 nan 8.230 nan 0.000 0.451 264 G N -0.485 108.275 108.800 -0.067 0.000 2.693 264 G HA2 -0.287 3.674 3.960 0.001 0.000 0.226 264 G HA3 -0.287 3.674 3.960 0.001 0.000 0.226 264 G C -0.976 173.837 174.900 -0.145 0.000 1.354 264 G CA -0.579 44.469 45.100 -0.086 0.000 0.873 264 G HN 0.181 nan 8.290 nan 0.000 0.562 265 W N -0.285 121.041 121.300 0.044 0.000 2.304 265 W HA 0.682 5.342 4.660 0.000 0.000 0.313 265 W C 0.841 177.395 176.519 0.059 0.000 1.323 265 W CA 0.006 57.380 57.345 0.049 0.000 1.223 265 W CB 0.695 30.176 29.460 0.035 0.000 1.237 265 W HN 0.575 nan 8.180 nan 0.000 0.535 266 I N 2.795 123.531 120.570 0.277 0.000 2.894 266 I HA 0.465 4.636 4.170 0.001 0.000 0.302 266 I C -0.505 175.750 176.117 0.230 0.000 1.188 266 I CA -1.364 60.054 61.300 0.197 0.000 1.014 266 I CB 1.587 39.651 38.000 0.107 0.000 1.242 266 I HN 0.333 nan 8.210 nan 0.000 0.430 267 R N 5.214 125.814 120.500 0.165 0.000 2.536 267 R HA 0.431 4.772 4.340 0.001 0.000 0.279 267 R C 0.710 177.059 176.300 0.083 0.000 1.001 267 R CA -0.657 55.542 56.100 0.164 0.000 1.027 267 R CB 1.201 31.572 30.300 0.118 0.000 1.096 267 R HN 0.633 nan 8.270 nan 0.000 0.502 268 L N 1.487 122.740 121.223 0.049 0.000 2.261 268 L HA -0.183 4.158 4.340 0.001 0.000 0.216 268 L C 2.274 179.127 176.870 -0.028 0.000 1.114 268 L CA 1.258 56.063 54.840 -0.058 0.000 0.777 268 L CB -0.526 41.469 42.059 -0.106 0.000 0.910 268 L HN 0.813 nan 8.230 nan 0.000 0.440 269 A N -0.482 122.341 122.820 0.006 0.000 2.070 269 A HA -0.200 4.121 4.320 0.001 0.000 0.220 269 A C 2.089 179.670 177.584 -0.004 0.000 1.159 269 A CA 1.235 53.273 52.037 0.003 0.000 0.656 269 A CB -0.253 18.756 19.000 0.016 0.000 0.800 269 A HN 0.352 nan 8.150 nan 0.000 0.453 270 Q N -0.703 119.097 119.800 -0.000 0.000 2.403 270 Q HA 0.359 4.700 4.340 0.001 0.000 0.203 270 Q C 0.016 176.002 176.000 -0.024 0.000 0.932 270 Q CA 0.283 56.083 55.803 -0.005 0.000 0.945 270 Q CB -0.009 28.736 28.738 0.011 0.000 1.045 270 Q HN 0.647 nan 8.270 nan 0.000 0.511 271 L N 0.197 121.399 121.223 -0.036 0.000 2.332 271 L HA 0.498 4.838 4.340 0.001 0.000 0.269 271 L C -2.069 174.769 176.870 -0.054 0.000 1.016 271 L CA -2.477 52.332 54.840 -0.053 0.000 0.809 271 L CB 0.925 42.943 42.059 -0.068 0.000 1.280 271 L HN -0.126 nan 8.230 nan 0.000 0.447 272 P HA -0.004 nan 4.420 nan 0.000 0.269 272 P C 0.632 177.905 177.300 -0.045 0.000 1.209 272 P CA -0.042 63.025 63.100 -0.055 0.000 0.776 272 P CB 0.739 32.400 31.700 -0.065 0.000 0.876 273 T N 1.168 115.700 114.554 -0.037 0.000 2.653 273 T HA -0.243 4.107 4.350 0.001 0.000 0.268 273 T C 1.282 175.964 174.700 -0.030 0.000 1.035 273 T CA 2.044 64.124 62.100 -0.032 0.000 1.154 273 T CB -0.444 68.409 68.868 -0.025 0.000 0.862 273 T HN 0.421 nan 8.240 nan 0.000 0.441 274 E N 0.813 120.999 120.200 -0.023 0.000 2.110 274 E HA 0.007 4.358 4.350 0.001 0.000 0.193 274 E C 2.252 178.844 176.600 -0.012 0.000 0.988 274 E CA 0.979 57.372 56.400 -0.011 0.000 0.804 274 E CB -0.350 29.349 29.700 -0.000 0.000 0.745 274 E HN 0.502 nan 8.360 nan 0.000 0.458 275 L N -0.020 121.191 121.223 -0.021 0.000 2.109 275 L HA -0.037 4.304 4.340 0.001 0.000 0.207 275 L C 2.390 179.214 176.870 -0.076 0.000 1.086 275 L CA 0.917 55.740 54.840 -0.030 0.000 0.760 275 L CB -0.537 41.506 42.059 -0.027 0.000 0.910 275 L HN 0.164 nan 8.230 nan 0.000 0.437 276 A N -0.128 122.641 122.820 -0.085 0.000 1.898 276 A HA -0.177 4.144 4.320 0.001 0.000 0.216 276 A C 2.369 179.885 177.584 -0.114 0.000 1.181 276 A CA 2.237 54.199 52.037 -0.126 0.000 0.620 276 A CB -0.833 18.112 19.000 -0.091 0.000 0.819 276 A HN 0.338 nan 8.150 nan 0.000 0.442 277 T N -0.197 114.318 114.554 -0.064 0.000 2.746 277 T HA -0.117 4.233 4.350 0.001 0.000 0.267 277 T C 2.035 176.710 174.700 -0.041 0.000 1.039 277 T CA 1.977 64.052 62.100 -0.042 0.000 1.142 277 T CB -0.498 68.357 68.868 -0.021 0.000 0.866 277 T HN 0.569 nan 8.240 nan 0.000 0.444 278 T N 2.027 116.558 114.554 -0.038 0.000 2.674 278 T HA -0.028 4.323 4.350 0.001 0.000 0.265 278 T C 2.399 177.070 174.700 -0.049 0.000 1.039 278 T CA 1.223 63.309 62.100 -0.023 0.000 1.150 278 T CB -0.602 68.266 68.868 -0.000 0.000 0.864 278 T HN 0.417 nan 8.240 nan 0.000 0.427 279 A N 1.469 124.219 122.820 -0.116 0.000 1.972 279 A HA 0.131 4.451 4.320 0.001 0.000 0.219 279 A C 2.618 180.091 177.584 -0.185 0.000 1.169 279 A CA 1.797 53.714 52.037 -0.201 0.000 0.635 279 A CB -1.062 17.692 19.000 -0.411 0.000 0.810 279 A HN 0.513 nan 8.150 nan 0.000 0.446 280 A N 0.039 122.760 122.820 -0.165 0.000 2.024 280 A HA 0.073 4.393 4.320 0.001 0.000 0.220 280 A C 1.762 179.387 177.584 0.069 0.000 1.164 280 A CA 1.668 53.690 52.037 -0.026 0.000 0.643 280 A CB -0.737 18.249 19.000 -0.024 0.000 0.806 280 A HN 0.900 nan 8.150 nan 0.000 0.451 284 P HA 0.316 nan 4.420 nan 0.000 0.262 284 P C 1.108 178.323 177.300 -0.142 0.000 1.182 284 P CA 2.109 65.118 63.100 -0.152 0.000 0.761 284 P CB 0.944 32.587 31.700 -0.094 0.000 0.795 285 G N 1.510 110.151 108.800 -0.265 0.000 2.194 285 G HA2 -0.244 3.716 3.960 0.001 0.000 0.236 285 G HA3 -0.244 3.716 3.960 0.001 0.000 0.236 285 G C 0.192 175.115 174.900 0.038 0.000 0.987 285 G CA -0.202 44.869 45.100 -0.049 0.000 0.635 285 G HN 0.643 nan 8.290 nan 0.000 0.520 286 Q N 0.058 119.791 119.800 -0.112 0.000 2.259 286 Q HA 0.684 5.024 4.340 0.001 0.000 0.249 286 Q C -0.618 175.409 176.000 0.044 0.000 0.914 286 Q CA -0.748 55.049 55.803 -0.010 0.000 0.904 286 Q CB 1.045 29.766 28.738 -0.029 0.000 1.213 286 Q HN 0.451 nan 8.270 nan 0.000 0.428 287 L N 2.876 124.180 121.223 0.135 0.000 2.346 287 L HA 0.836 5.176 4.340 0.001 0.000 0.276 287 L C -1.632 175.299 176.870 0.101 0.000 1.006 287 L CA -0.156 54.790 54.840 0.177 0.000 0.817 287 L CB 1.826 43.993 42.059 0.180 0.000 1.272 287 L HN 0.715 nan 8.230 nan 0.000 0.421 288 A N 2.835 125.716 122.820 0.102 0.000 2.515 288 A HA 0.986 5.307 4.320 0.001 0.000 0.298 288 A C -0.246 177.399 177.584 0.101 0.000 1.059 288 A CA 0.047 52.133 52.037 0.082 0.000 0.698 288 A CB 1.411 20.447 19.000 0.060 0.000 1.289 288 A HN 1.658 nan 8.150 nan 0.000 0.404 289 G N 0.395 109.252 108.800 0.096 0.000 2.354 289 G HA2 0.347 4.307 3.960 0.001 0.000 0.582 289 G HA3 0.347 4.307 3.960 0.001 0.000 0.582 289 G C -3.462 171.486 174.900 0.079 0.000 1.316 289 G CA -0.632 44.538 45.100 0.116 0.000 0.995 289 G HN 0.766 nan 8.290 nan 0.000 0.573 290 P HA 0.461 nan 4.420 nan 0.000 0.271 290 P C -0.156 177.358 177.300 0.357 0.000 1.226 290 P CA -0.368 62.831 63.100 0.164 0.000 0.765 290 P CB 1.327 32.997 31.700 -0.050 0.000 0.835 291 V N 3.481 123.590 119.914 0.325 0.000 2.407 291 V HA 0.170 4.291 4.120 0.001 0.000 0.278 291 V C 0.662 176.956 176.094 0.334 0.000 1.037 291 V CA -0.527 61.942 62.300 0.283 0.000 0.900 291 V CB 1.021 32.943 31.823 0.164 0.000 0.983 291 V HN 0.550 nan 8.190 nan 0.000 0.459 292 E N 4.979 125.340 120.200 0.269 0.000 2.338 292 E HA 0.528 4.879 4.350 0.001 0.000 0.272 292 E C -0.667 175.891 176.600 -0.071 0.000 1.029 292 E CA -0.299 56.087 56.400 -0.024 0.000 0.872 292 E CB 0.915 30.596 29.700 -0.031 0.000 1.015 292 E HN 0.706 nan 8.360 nan 0.000 0.417 293 I N 0.198 120.676 120.570 -0.154 0.000 3.264 293 I HA 0.405 4.576 4.170 0.001 0.000 0.315 293 I C 1.013 177.066 176.117 -0.105 0.000 1.154 293 I CA -1.243 60.010 61.300 -0.077 0.000 0.962 293 I CB 1.581 39.569 38.000 -0.020 0.000 1.265 293 I HN 0.422 nan 8.210 nan 0.000 0.463 294 R N 1.512 121.974 120.500 -0.063 0.000 2.103 294 R HA -0.104 4.237 4.340 0.001 0.000 0.242 294 R C 1.793 178.075 176.300 -0.030 0.000 1.142 294 R CA 2.156 58.225 56.100 -0.052 0.000 0.960 294 R CB -0.502 29.777 30.300 -0.035 0.000 0.858 294 R HN 0.966 nan 8.270 nan 0.000 0.439 295 G N -1.151 107.665 108.800 0.028 0.000 2.985 295 G HA2 0.284 4.244 3.960 0.001 0.000 0.209 295 G HA3 0.284 4.244 3.960 0.001 0.000 0.209 295 G C 0.484 175.499 174.900 0.191 0.000 1.165 295 G CA 0.538 45.723 45.100 0.143 0.000 0.776 295 G HN 0.573 nan 8.290 nan 0.000 0.541 296 G N -0.788 108.025 108.800 0.022 0.000 2.451 296 G HA2 0.297 4.258 3.960 0.001 0.000 0.083 296 G HA3 0.297 4.258 3.960 0.001 0.000 0.083 296 G C -1.421 173.171 174.900 -0.514 0.000 1.107 296 G CA -0.855 44.124 45.100 -0.201 0.000 1.117 296 G HN 0.185 nan 8.290 nan 0.000 0.454 297 F N 0.794 120.825 119.950 0.135 0.000 2.588 297 F HA 0.799 5.327 4.527 0.001 0.000 0.310 297 F C 0.183 176.104 175.800 0.201 0.000 1.082 297 F CA -0.682 57.412 58.000 0.156 0.000 0.929 297 F CB 2.788 41.852 39.000 0.107 0.000 1.254 297 F HN 0.376 nan 8.300 nan 0.000 0.455 298 S N 2.490 118.422 115.700 0.388 0.000 2.521 298 S HA 0.707 5.178 4.470 0.001 0.000 0.295 298 S C -0.861 173.878 174.600 0.232 0.000 1.098 298 S CA -0.596 57.793 58.200 0.315 0.000 0.999 298 S CB 1.480 64.845 63.200 0.275 0.000 1.034 298 S HN 0.402 nan 8.310 nan 0.000 0.483 299 I N 3.371 124.063 120.570 0.204 0.000 2.354 299 I HA 0.432 4.602 4.170 0.001 0.000 0.292 299 I C -0.896 175.397 176.117 0.294 0.000 0.989 299 I CA -0.507 60.910 61.300 0.195 0.000 1.188 299 I CB 1.046 39.122 38.000 0.128 0.000 1.342 299 I HN 0.305 nan 8.210 nan 0.000 0.457 300 L N 6.499 127.865 121.223 0.238 0.000 2.346 300 L HA 0.475 4.816 4.340 0.001 0.000 0.274 300 L C -1.214 175.742 176.870 0.145 0.000 1.007 300 L CA -0.947 54.010 54.840 0.194 0.000 0.818 300 L CB 1.836 43.948 42.059 0.090 0.000 1.284 300 L HN 0.451 nan 8.230 nan 0.000 0.424 301 Y N 3.581 123.776 120.300 -0.174 0.000 2.326 301 Y HA 0.465 5.015 4.550 0.000 0.000 0.329 301 Y C -1.089 174.656 175.900 -0.257 0.000 0.973 301 Y CA -1.113 56.782 58.100 -0.341 0.000 1.162 301 Y CB 1.687 39.616 38.460 -0.884 0.000 1.147 301 Y HN 0.437 nan 8.280 nan 0.000 0.456 302 L N 8.264 129.042 121.223 -0.742 0.000 2.312 302 L HA 0.352 4.693 4.340 0.001 0.000 0.287 302 L C 0.286 176.657 176.870 -0.832 0.000 1.091 302 L CA 0.569 55.075 54.840 -0.556 0.000 0.846 302 L CB -0.132 41.770 42.059 -0.261 0.000 1.219 302 L HN 0.887 nan 8.230 nan 0.000 0.439 303 I N 2.195 122.394 120.570 -0.618 0.000 2.163 303 I HA -0.047 4.123 4.170 0.001 0.000 0.240 303 I C 0.398 176.348 176.117 -0.277 0.000 1.081 303 I CA 1.064 62.119 61.300 -0.408 0.000 1.353 303 I CB 0.013 37.870 38.000 -0.238 0.000 1.054 303 I HN 0.670 nan 8.210 nan 0.000 0.407 304 D N -0.871 119.358 120.400 -0.285 0.000 2.639 304 D HA 0.374 5.015 4.640 0.001 0.000 0.271 304 D C -1.176 175.063 176.300 -0.101 0.000 1.254 304 D CA -0.693 53.222 54.000 -0.141 0.000 0.810 304 D CB 1.666 42.456 40.800 -0.016 0.000 1.351 304 D HN -0.115 nan 8.370 nan 0.000 0.427 305 K N 0.820 121.249 120.400 0.049 0.000 2.498 305 K HA 0.655 4.975 4.320 0.001 0.000 0.254 305 K C -1.340 175.309 176.600 0.082 0.000 0.933 305 K CA -0.777 55.513 56.287 0.004 0.000 0.806 305 K CB 1.753 34.107 32.500 -0.243 0.000 1.301 305 K HN 0.582 nan 8.250 nan 0.000 0.432 306 R N 1.824 122.350 120.500 0.042 0.000 2.740 306 R HA 0.369 4.710 4.340 0.001 0.000 0.273 306 R C -1.035 175.187 176.300 -0.130 0.000 0.998 306 R CA -0.987 55.059 56.100 -0.091 0.000 0.900 306 R CB 1.466 31.609 30.300 -0.261 0.000 1.223 306 R HN 0.505 nan 8.270 nan 0.000 0.466 307 E N 0.806 120.931 120.200 -0.126 0.000 2.408 307 E HA 0.146 4.496 4.350 0.001 0.000 0.259 307 E C 0.397 176.946 176.600 -0.085 0.000 1.110 307 E CA 0.053 56.395 56.400 -0.097 0.000 0.929 307 E CB 0.584 30.230 29.700 -0.089 0.000 0.971 307 E HN 0.689 nan 8.360 nan 0.000 0.438 308 G N 0.625 109.405 108.800 -0.033 0.000 2.594 308 G HA2 -0.068 3.893 3.960 0.001 0.000 0.243 308 G HA3 -0.068 3.893 3.960 0.001 0.000 0.243 308 G C -0.314 174.594 174.900 0.014 0.000 1.229 308 G CA -0.332 44.771 45.100 0.005 0.000 0.843 308 G HN 0.493 nan 8.290 nan 0.000 0.578 309 H N 0.794 119.840 119.070 -0.040 0.000 2.886 309 H HA -0.031 4.526 4.556 0.001 0.000 0.329 309 H C 1.613 176.920 175.328 -0.034 0.000 1.044 309 H CA 0.055 56.075 56.048 -0.048 0.000 1.456 309 H CB 0.666 30.363 29.762 -0.109 0.000 1.464 309 H HN 0.744 nan 8.280 nan 0.000 0.573 310 H N 3.425 122.410 119.070 -0.141 0.000 2.545 310 H HA -0.014 4.543 4.556 0.001 0.000 0.282 310 H C 0.000 175.446 175.328 0.196 0.000 1.020 310 H CA 0.373 56.404 56.048 -0.029 0.000 1.243 310 H CB -0.116 29.550 29.762 -0.160 0.000 1.377 310 H HN 0.608 nan 8.280 nan 0.000 0.581 311 H N 0.000 119.084 119.070 0.023 0.000 2.539 311 H HA 0.000 4.557 4.556 0.001 0.000 0.296 311 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 311 H CB 0.000 29.612 29.762 -0.250 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496