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 1wlz_1_D DATA FIRST_RESID 229 DATA SEQUENCE ATADRDILAR LHKAVTSHYH AITQEFENFD TMKTNTISRE EFRAICNRRV DATA SEQUENCE QILTDEQFDR LWNEMPVNAK GRLKYPDFLS RFS 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 229 A HA 0.000 nan 4.320 nan 0.000 0.244 229 A C 0.000 177.606 177.584 0.037 0.000 1.274 229 A CA 0.000 52.057 52.037 0.033 0.000 0.836 229 A CB 0.000 19.016 19.000 0.026 0.000 0.831 230 T N 1.014 115.588 114.554 0.034 0.000 2.737 230 T HA 0.062 4.409 4.350 -0.004 0.000 0.265 230 T C 2.179 176.905 174.700 0.044 0.000 1.038 230 T CA 2.255 64.377 62.100 0.035 0.000 1.144 230 T CB -0.450 68.436 68.868 0.029 0.000 0.866 230 T HN 0.888 nan 8.240 nan 0.000 0.434 231 A N 2.068 124.915 122.820 0.044 0.000 1.908 231 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 231 A C 2.092 179.714 177.584 0.063 0.000 1.181 231 A CA 1.827 53.895 52.037 0.051 0.000 0.627 231 A CB -0.690 18.338 19.000 0.047 0.000 0.818 231 A HN 0.356 nan 8.150 nan 0.000 0.445 232 D N -0.599 119.839 120.400 0.063 0.000 2.144 232 D HA -0.120 4.517 4.640 -0.004 0.000 0.199 232 D C 2.157 178.513 176.300 0.094 0.000 0.984 232 D CA 1.061 55.107 54.000 0.077 0.000 0.834 232 D CB -0.325 40.515 40.800 0.067 0.000 0.955 232 D HN 0.445 nan 8.370 nan 0.000 0.465 233 R N 0.327 120.876 120.500 0.082 0.000 2.115 233 R HA -0.072 4.265 4.340 -0.004 0.000 0.226 233 R C 2.231 178.592 176.300 0.102 0.000 1.100 233 R CA 1.447 57.602 56.100 0.091 0.000 0.980 233 R CB -0.435 29.903 30.300 0.063 0.000 0.875 233 R HN 0.338 nan 8.270 nan 0.000 0.445 234 D N 1.103 121.554 120.400 0.086 0.000 2.117 234 D HA -0.105 4.533 4.640 -0.004 0.000 0.197 234 D C 1.821 178.187 176.300 0.109 0.000 0.987 234 D CA 1.161 55.212 54.000 0.085 0.000 0.829 234 D CB -0.157 40.683 40.800 0.066 0.000 0.961 234 D HN -0.037 nan 8.370 nan 0.000 0.460 235 I N 0.408 121.046 120.570 0.113 0.000 2.226 235 I HA -0.103 4.065 4.170 -0.004 0.000 0.245 235 I C 2.840 179.063 176.117 0.178 0.000 1.100 235 I CA 0.716 62.093 61.300 0.128 0.000 1.374 235 I CB -1.072 36.999 38.000 0.117 0.000 1.057 235 I HN 0.265 nan 8.210 nan 0.000 0.413 236 L N 0.640 121.992 121.223 0.215 0.000 2.083 236 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 236 L C 2.769 179.891 176.870 0.420 0.000 1.083 236 L CA 1.343 56.385 54.840 0.337 0.000 0.752 236 L CB -0.573 41.692 42.059 0.342 0.000 0.899 236 L HN 0.196 nan 8.230 nan 0.000 0.433 237 A N 0.309 123.304 122.820 0.291 0.000 1.898 237 A HA -0.222 4.096 4.320 -0.004 0.000 0.216 237 A C 2.689 180.420 177.584 0.244 0.000 1.181 237 A CA 2.061 54.248 52.037 0.249 0.000 0.620 237 A CB -0.765 18.314 19.000 0.130 0.000 0.819 237 A HN 0.385 nan 8.150 nan 0.000 0.442 238 R N -0.539 120.077 120.500 0.192 0.000 2.081 238 R HA 0.015 4.353 4.340 -0.004 0.000 0.235 238 R C 2.095 178.506 176.300 0.185 0.000 1.131 238 R CA 1.764 57.960 56.100 0.159 0.000 0.960 238 R CB -1.584 28.788 30.300 0.120 0.000 0.856 238 R HN 0.567 nan 8.270 nan 0.000 0.436 239 L N 0.102 121.449 121.223 0.207 0.000 2.046 239 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 239 L C 2.362 179.365 176.870 0.222 0.000 1.077 239 L CA 1.973 56.922 54.840 0.181 0.000 0.747 239 L CB -0.626 41.509 42.059 0.127 0.000 0.896 239 L HN 0.556 nan 8.230 nan 0.000 0.432 240 H N 0.110 119.365 119.070 0.308 0.000 2.319 240 H HA -0.168 4.385 4.556 -0.005 0.000 0.299 240 H C 2.237 177.667 175.328 0.169 0.000 1.092 240 H CA 2.275 58.489 56.048 0.277 0.000 1.302 240 H CB -0.068 29.809 29.762 0.192 0.000 1.373 240 H HN 0.449 nan 8.280 nan 0.000 0.497 241 K N 1.200 121.760 120.400 0.267 0.000 2.057 241 K HA 0.053 4.370 4.320 -0.004 0.000 0.207 241 K C 2.415 179.104 176.600 0.147 0.000 1.049 241 K CA 1.274 57.661 56.287 0.165 0.000 0.931 241 K CB -0.999 31.580 32.500 0.132 0.000 0.714 241 K HN 0.399 nan 8.250 nan 0.000 0.440 242 A N 0.572 123.501 122.820 0.180 0.000 1.902 242 A HA 0.024 4.342 4.320 -0.004 0.000 0.217 242 A C 2.582 180.283 177.584 0.195 0.000 1.181 242 A CA 1.754 53.921 52.037 0.216 0.000 0.623 242 A CB -0.462 18.648 19.000 0.183 0.000 0.818 242 A HN 0.307 nan 8.150 nan 0.000 0.443 243 V N 0.610 120.634 119.914 0.183 0.000 2.427 243 V HA -0.212 3.905 4.120 -0.004 0.000 0.248 243 V C 2.969 179.193 176.094 0.216 0.000 1.051 243 V CA 2.382 64.794 62.300 0.186 0.000 1.048 243 V CB -1.225 30.689 31.823 0.151 0.000 0.666 243 V HN 0.857 nan 8.190 nan 0.000 0.456 244 T N -1.683 112.967 114.554 0.161 0.000 2.942 244 T HA -0.105 4.242 4.350 -0.004 0.000 0.265 244 T C 1.858 176.564 174.700 0.011 0.000 1.062 244 T CA 1.412 63.571 62.100 0.099 0.000 1.139 244 T CB -0.287 68.629 68.868 0.080 0.000 0.883 244 T HN 0.586 nan 8.240 nan 0.000 0.468 245 S N 0.384 116.051 115.700 -0.056 0.000 2.503 245 S HA 0.076 4.543 4.470 -0.004 0.000 0.217 245 S C 1.035 175.356 174.600 -0.466 0.000 0.999 245 S CA -0.240 57.800 58.200 -0.266 0.000 0.914 245 S CB -0.300 62.676 63.200 -0.372 0.000 0.782 245 S HN 0.663 nan 8.310 nan 0.000 0.520 246 H N -0.301 118.802 119.070 0.056 0.000 2.651 246 H HA 0.283 4.836 4.556 -0.005 0.000 0.241 246 H C 0.102 175.427 175.328 -0.005 0.000 1.225 246 H CA -0.612 55.454 56.048 0.031 0.000 0.942 246 H CB -0.357 29.413 29.762 0.013 0.000 1.996 246 H HN 0.392 nan 8.280 nan 0.000 0.600 247 Y N 1.943 122.164 120.300 -0.131 0.000 2.069 247 Y HA -0.326 4.221 4.550 -0.005 0.000 0.278 247 Y C 2.301 178.065 175.900 -0.226 0.000 1.175 247 Y CA 2.056 60.018 58.100 -0.229 0.000 1.134 247 Y CB 0.110 38.304 38.460 -0.444 0.000 0.965 247 Y HN 0.355 nan 8.280 nan 0.000 0.498 248 H N -1.060 118.171 119.070 0.267 0.000 2.423 248 H HA 0.005 4.558 4.556 -0.005 0.000 0.297 248 H C 2.325 177.673 175.328 0.032 0.000 1.075 248 H CA 1.069 57.211 56.048 0.158 0.000 1.342 248 H CB -0.823 29.039 29.762 0.166 0.000 1.395 248 H HN 0.508 nan 8.280 nan 0.000 0.530 249 A N 1.155 124.038 122.820 0.105 0.000 1.930 249 A HA -0.048 4.269 4.320 -0.004 0.000 0.217 249 A C 2.593 180.103 177.584 -0.123 0.000 1.175 249 A CA 0.824 52.865 52.037 0.007 0.000 0.627 249 A CB -0.601 18.410 19.000 0.017 0.000 0.815 249 A HN 0.257 nan 8.150 nan 0.000 0.443 250 I N 0.279 120.740 120.570 -0.182 0.000 2.286 250 I HA -0.193 3.975 4.170 -0.004 0.000 0.245 250 I C 2.804 178.575 176.117 -0.576 0.000 1.104 250 I CA 1.682 62.733 61.300 -0.415 0.000 1.397 250 I CB -0.536 37.242 38.000 -0.369 0.000 1.072 250 I HN 0.512 nan 8.210 nan 0.000 0.417 251 T N -1.489 112.874 114.554 -0.319 0.000 2.788 251 T HA -0.268 4.080 4.350 -0.004 0.000 0.268 251 T C 1.771 176.413 174.700 -0.098 0.000 1.044 251 T CA 1.370 63.396 62.100 -0.123 0.000 1.139 251 T CB -0.388 68.496 68.868 0.026 0.000 0.867 251 T HN 0.212 nan 8.240 nan 0.000 0.454 252 Q N 1.526 121.263 119.800 -0.105 0.000 2.084 252 Q HA -0.109 4.229 4.340 -0.004 0.000 0.202 252 Q C 2.242 178.133 176.000 -0.182 0.000 0.978 252 Q CA 1.877 57.622 55.803 -0.097 0.000 0.844 252 Q CB -0.346 28.345 28.738 -0.078 0.000 0.898 252 Q HN 0.749 nan 8.270 nan 0.000 0.426 253 E N -0.910 119.120 120.200 -0.282 0.000 2.106 253 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 253 E C 1.831 178.292 176.600 -0.232 0.000 0.984 253 E CA 0.989 57.176 56.400 -0.355 0.000 0.806 253 E CB -0.208 29.280 29.700 -0.353 0.000 0.750 253 E HN 0.444 nan 8.360 nan 0.000 0.458 254 F N 1.212 121.030 119.950 -0.220 0.000 2.134 254 F HA -0.194 4.331 4.527 -0.002 0.000 0.299 254 F C 2.650 178.255 175.800 -0.324 0.000 1.097 254 F CA 0.770 58.525 58.000 -0.409 0.000 1.264 254 F CB -0.012 38.424 39.000 -0.940 0.000 1.001 254 F HN 0.067 nan 8.300 nan 0.000 0.479 255 E N 0.804 120.985 120.200 -0.033 0.000 2.051 255 E HA -0.238 4.109 4.350 -0.004 0.000 0.192 255 E C 1.867 178.461 176.600 -0.010 0.000 0.991 255 E CA 1.488 57.898 56.400 0.016 0.000 0.799 255 E CB -0.076 29.638 29.700 0.023 0.000 0.748 255 E HN 0.296 nan 8.360 nan 0.000 0.449 256 N N -0.037 118.591 118.700 -0.121 0.000 2.149 256 N HA -0.165 4.572 4.740 -0.004 0.000 0.188 256 N C 1.641 177.070 175.510 -0.136 0.000 1.019 256 N CA 1.253 54.182 53.050 -0.201 0.000 0.857 256 N CB -0.446 37.797 38.487 -0.405 0.000 0.997 256 N HN 0.282 nan 8.380 nan 0.000 0.426 257 F N 0.287 120.246 119.950 0.015 0.000 2.335 257 F HA 0.001 4.525 4.527 -0.005 0.000 0.296 257 F C 0.979 176.814 175.800 0.059 0.000 1.091 257 F CA 0.013 58.033 58.000 0.034 0.000 1.399 257 F CB 0.177 39.207 39.000 0.050 0.000 1.067 257 F HN -0.130 nan 8.300 nan 0.000 0.520 258 D N 0.368 120.923 120.400 0.260 0.000 2.896 258 D HA 0.024 4.661 4.640 -0.004 0.000 0.240 258 D C 1.322 177.721 176.300 0.165 0.000 1.193 258 D CA 0.158 54.297 54.000 0.232 0.000 0.983 258 D CB -0.043 40.962 40.800 0.342 0.000 1.074 258 D HN 0.151 nan 8.370 nan 0.000 0.496 259 T N -3.063 111.569 114.554 0.130 0.000 2.995 259 T HA -0.156 4.191 4.350 -0.004 0.000 0.269 259 T C 2.025 176.774 174.700 0.081 0.000 1.091 259 T CA 1.274 63.428 62.100 0.091 0.000 1.128 259 T CB -0.314 68.597 68.868 0.072 0.000 0.891 259 T HN 0.267 nan 8.240 nan 0.000 0.492 260 M N 0.440 120.092 119.600 0.087 0.000 2.595 260 M HA 0.406 4.883 4.480 -0.004 0.000 0.248 260 M C 0.966 177.308 176.300 0.070 0.000 1.119 260 M CA 0.640 55.981 55.300 0.068 0.000 1.079 260 M CB -0.869 31.767 32.600 0.061 0.000 1.472 260 M HN 0.294 nan 8.290 nan 0.000 0.501 261 K N 1.118 121.575 120.400 0.095 0.000 3.244 261 K HA -0.146 4.171 4.320 -0.004 0.000 0.270 261 K C 0.699 177.338 176.600 0.064 0.000 1.016 261 K CA 1.262 57.606 56.287 0.095 0.000 0.754 261 K CB -3.182 29.361 32.500 0.071 0.000 1.326 261 K HN 0.994 nan 8.250 nan 0.000 0.465 262 T N -3.557 111.037 114.554 0.067 0.000 3.060 262 T HA 0.111 4.458 4.350 -0.004 0.000 0.249 262 T C 0.723 175.385 174.700 -0.063 0.000 1.079 262 T CA 0.548 62.656 62.100 0.014 0.000 1.013 262 T CB -0.116 68.768 68.868 0.026 0.000 0.975 262 T HN 0.460 nan 8.240 nan 0.000 0.518 263 N N 1.111 119.754 118.700 -0.096 0.000 2.829 263 N HA -0.154 4.583 4.740 -0.004 0.000 0.250 263 N C -0.369 174.713 175.510 -0.713 0.000 1.090 263 N CA 0.800 53.532 53.050 -0.531 0.000 0.781 263 N CB -1.536 36.707 38.487 -0.407 0.000 1.124 263 N HN 0.838 nan 8.380 nan 0.000 0.559 264 T N -1.817 112.659 114.554 -0.130 0.000 2.883 264 T HA 0.784 5.131 4.350 -0.004 0.000 0.301 264 T C -0.358 174.496 174.700 0.256 0.000 1.158 264 T CA -0.937 61.181 62.100 0.030 0.000 1.007 264 T CB 2.550 71.410 68.868 -0.015 0.000 1.186 264 T HN 0.285 nan 8.240 nan 0.000 0.499 265 I N -1.220 119.475 120.570 0.208 0.000 3.174 265 I HA 0.820 4.988 4.170 -0.004 0.000 0.313 265 I C 0.001 176.183 176.117 0.109 0.000 1.155 265 I CA -1.274 60.123 61.300 0.162 0.000 0.977 265 I CB 2.245 40.359 38.000 0.189 0.000 1.248 265 I HN 0.881 nan 8.210 nan 0.000 0.453 266 S N 1.868 117.577 115.700 0.015 0.000 2.614 266 S HA 0.340 4.807 4.470 -0.004 0.000 0.265 266 S C 0.997 175.551 174.600 -0.076 0.000 1.303 266 S CA -0.256 57.931 58.200 -0.023 0.000 1.000 266 S CB 1.535 64.672 63.200 -0.105 0.000 0.935 266 S HN 0.945 nan 8.310 nan 0.000 0.551 267 R N 0.615 120.962 120.500 -0.255 0.000 2.083 267 R HA -0.134 4.203 4.340 -0.004 0.000 0.237 267 R C 1.721 177.769 176.300 -0.419 0.000 1.137 267 R CA 2.026 57.666 56.100 -0.768 0.000 0.951 267 R CB -0.536 29.129 30.300 -1.057 0.000 0.851 267 R HN 0.806 nan 8.270 nan 0.000 0.434 268 E N 0.495 120.478 120.200 -0.362 0.000 2.110 268 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 268 E C 1.822 178.192 176.600 -0.384 0.000 0.988 268 E CA 1.624 57.796 56.400 -0.380 0.000 0.804 268 E CB -0.016 29.505 29.700 -0.297 0.000 0.745 268 E HN 0.497 nan 8.360 nan 0.000 0.458 269 E N -0.484 119.478 120.200 -0.396 0.000 2.106 269 E HA -0.156 4.191 4.350 -0.004 0.000 0.192 269 E C 1.683 178.112 176.600 -0.285 0.000 0.984 269 E CA 0.726 56.744 56.400 -0.638 0.000 0.806 269 E CB -0.178 28.976 29.700 -0.911 0.000 0.750 269 E HN 0.213 nan 8.360 nan 0.000 0.458 270 F N 1.795 121.626 119.950 -0.198 0.000 2.146 270 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 270 F C 2.309 178.095 175.800 -0.023 0.000 1.096 270 F CA 1.417 59.423 58.000 0.010 0.000 1.275 270 F CB -0.060 39.064 39.000 0.207 0.000 1.008 270 F HN -0.228 nan 8.300 nan 0.000 0.480 271 R N 0.282 120.572 120.500 -0.350 0.000 2.096 271 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 271 R C 2.333 178.361 176.300 -0.455 0.000 1.127 271 R CA 1.216 56.899 56.100 -0.694 0.000 0.968 271 R CB -0.566 28.926 30.300 -1.347 0.000 0.861 271 R HN 0.345 nan 8.270 nan 0.000 0.440 272 A N 0.933 123.551 122.820 -0.336 0.000 1.933 272 A HA -0.137 4.180 4.320 -0.004 0.000 0.218 272 A C 2.101 179.606 177.584 -0.132 0.000 1.175 272 A CA 1.367 53.288 52.037 -0.193 0.000 0.628 272 A CB -0.427 18.507 19.000 -0.109 0.000 0.814 272 A HN 0.366 nan 8.150 nan 0.000 0.444 273 I N -0.838 119.651 120.570 -0.135 0.000 2.286 273 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 273 I C 2.408 178.388 176.117 -0.227 0.000 1.104 273 I CA 0.865 62.082 61.300 -0.138 0.000 1.397 273 I CB -0.448 37.484 38.000 -0.112 0.000 1.072 273 I HN 0.362 nan 8.210 nan 0.000 0.417 274 C N 0.935 120.017 119.300 -0.364 0.000 2.425 274 C HA -0.139 4.318 4.460 -0.004 0.000 0.277 274 C C 2.605 177.493 174.990 -0.169 0.000 1.280 274 C CA 0.765 59.607 59.018 -0.293 0.000 1.744 274 C CB -1.463 26.074 27.740 -0.339 0.000 1.989 274 C HN 0.550 nan 8.230 nan 0.000 0.491 275 N N 0.796 119.391 118.700 -0.175 0.000 2.149 275 N HA -0.121 4.616 4.740 -0.004 0.000 0.188 275 N C 1.834 177.283 175.510 -0.100 0.000 1.019 275 N CA 1.320 54.295 53.050 -0.125 0.000 0.857 275 N CB -0.371 38.037 38.487 -0.131 0.000 0.997 275 N HN 0.611 nan 8.380 nan 0.000 0.426 276 R N -0.155 120.278 120.500 -0.111 0.000 2.127 276 R HA 0.197 4.534 4.340 -0.004 0.000 0.217 276 R C 1.626 177.857 176.300 -0.115 0.000 1.074 276 R CA 0.591 56.627 56.100 -0.106 0.000 0.991 276 R CB 0.250 30.484 30.300 -0.111 0.000 0.895 276 R HN 0.087 nan 8.270 nan 0.000 0.450 277 R N -0.431 120.003 120.500 -0.110 0.000 2.225 277 R HA 0.167 4.505 4.340 -0.004 0.000 0.194 277 R C 1.776 178.066 176.300 -0.017 0.000 0.957 277 R CA 0.539 56.589 56.100 -0.084 0.000 1.042 277 R CB 0.269 30.529 30.300 -0.067 0.000 1.004 277 R HN 0.078 nan 8.270 nan 0.000 0.509 278 V N 0.565 120.465 119.914 -0.024 0.000 2.784 278 V HA 0.123 4.241 4.120 -0.004 0.000 0.231 278 V C 0.404 176.503 176.094 0.010 0.000 1.128 278 V CA 0.628 62.937 62.300 0.016 0.000 1.178 278 V CB 0.093 31.927 31.823 0.018 0.000 0.943 278 V HN 0.321 nan 8.190 nan 0.000 0.500 279 Q N -1.092 118.702 119.800 -0.011 0.000 2.903 279 Q HA 0.337 4.674 4.340 -0.004 0.000 0.277 279 Q C -1.844 174.142 176.000 -0.024 0.000 0.933 279 Q CA -0.762 55.036 55.803 -0.009 0.000 0.822 279 Q CB 0.980 29.727 28.738 0.016 0.000 1.693 279 Q HN 0.279 nan 8.270 nan 0.000 0.447 280 I N 2.744 123.297 120.570 -0.027 0.000 2.329 280 I HA 0.171 4.338 4.170 -0.004 0.000 0.295 280 I C -0.206 175.902 176.117 -0.014 0.000 1.109 280 I CA -0.285 60.990 61.300 -0.041 0.000 1.297 280 I CB -0.061 37.911 38.000 -0.045 0.000 1.433 280 I HN 0.383 nan 8.210 nan 0.000 0.509 281 L N 5.888 127.111 121.223 0.001 0.000 2.418 281 L HA 0.325 4.662 4.340 -0.004 0.000 0.265 281 L C 1.098 177.993 176.870 0.042 0.000 1.143 281 L CA -0.562 54.309 54.840 0.052 0.000 0.809 281 L CB 0.999 43.141 42.059 0.139 0.000 1.124 281 L HN 0.585 nan 8.230 nan 0.000 0.456 282 T N -3.161 111.427 114.554 0.057 0.000 2.788 282 T HA 0.066 4.413 4.350 -0.004 0.000 0.287 282 T C 0.730 175.480 174.700 0.083 0.000 1.007 282 T CA -0.733 61.394 62.100 0.046 0.000 1.005 282 T CB 0.832 69.725 68.868 0.042 0.000 1.012 282 T HN 0.528 nan 8.240 nan 0.000 0.530 283 D N 0.951 121.388 120.400 0.062 0.000 2.123 283 D HA -0.063 4.574 4.640 -0.004 0.000 0.196 283 D C 2.527 178.905 176.300 0.131 0.000 0.992 283 D CA 1.922 55.979 54.000 0.093 0.000 0.833 283 D CB -0.799 40.030 40.800 0.048 0.000 0.954 283 D HN 0.907 nan 8.370 nan 0.000 0.455 284 E N 1.390 121.644 120.200 0.090 0.000 2.051 284 E HA -0.228 4.120 4.350 -0.004 0.000 0.192 284 E C 2.004 178.658 176.600 0.091 0.000 0.991 284 E CA 1.393 57.841 56.400 0.080 0.000 0.799 284 E CB -1.016 28.718 29.700 0.056 0.000 0.748 284 E HN 0.461 nan 8.360 nan 0.000 0.449 285 Q N -1.534 118.326 119.800 0.100 0.000 2.084 285 Q HA -0.035 4.302 4.340 -0.004 0.000 0.202 285 Q C 2.167 178.242 176.000 0.126 0.000 0.978 285 Q CA 1.535 57.399 55.803 0.102 0.000 0.844 285 Q CB -0.249 28.549 28.738 0.100 0.000 0.898 285 Q HN 0.629 nan 8.270 nan 0.000 0.426 286 F N 2.119 122.100 119.950 0.052 0.000 2.146 286 F HA -0.190 4.334 4.527 -0.004 0.000 0.298 286 F C 1.545 177.430 175.800 0.141 0.000 1.096 286 F CA 1.444 59.488 58.000 0.073 0.000 1.275 286 F CB -0.090 38.913 39.000 0.006 0.000 1.008 286 F HN -0.004 nan 8.300 nan 0.000 0.480 287 D N 0.114 120.542 120.400 0.048 0.000 2.149 287 D HA -0.160 4.477 4.640 -0.004 0.000 0.198 287 D C 2.396 178.701 176.300 0.008 0.000 0.990 287 D CA 1.185 55.200 54.000 0.025 0.000 0.839 287 D CB -0.318 40.541 40.800 0.098 0.000 0.948 287 D HN 0.359 nan 8.370 nan 0.000 0.460 288 R N -0.167 120.341 120.500 0.014 0.000 2.090 288 R HA -0.050 4.287 4.340 -0.004 0.000 0.228 288 R C 2.249 178.554 176.300 0.009 0.000 1.110 288 R CA 0.340 56.455 56.100 0.024 0.000 0.973 288 R CB -0.338 29.986 30.300 0.040 0.000 0.869 288 R HN 0.158 nan 8.270 nan 0.000 0.440 289 L N 0.468 121.676 121.223 -0.025 0.000 2.056 289 L HA -0.137 4.200 4.340 -0.004 0.000 0.207 289 L C 1.986 178.852 176.870 -0.006 0.000 1.078 289 L CA 1.607 56.452 54.840 0.008 0.000 0.749 289 L CB -0.657 41.416 42.059 0.023 0.000 0.901 289 L HN 0.304 nan 8.230 nan 0.000 0.433 290 W N 0.387 121.449 121.300 -0.397 0.000 2.342 290 W HA -0.287 4.371 4.660 -0.003 0.000 0.297 290 W C 2.155 178.577 176.519 -0.162 0.000 1.213 290 W CA 1.541 58.677 57.345 -0.348 0.000 1.251 290 W CB -0.237 28.919 29.460 -0.506 0.000 1.136 290 W HN 0.383 nan 8.180 nan 0.000 0.526 291 N N 1.193 119.841 118.700 -0.086 0.000 2.453 291 N HA -0.156 4.581 4.740 -0.004 0.000 0.183 291 N C 0.993 176.417 175.510 -0.143 0.000 1.041 291 N CA 1.264 54.231 53.050 -0.139 0.000 0.900 291 N CB -0.207 38.265 38.487 -0.025 0.000 0.961 291 N HN 0.429 nan 8.380 nan 0.000 0.443 292 E N -0.931 119.214 120.200 -0.091 0.000 2.479 292 E HA 0.074 4.422 4.350 -0.004 0.000 0.193 292 E C 0.196 176.788 176.600 -0.013 0.000 1.049 292 E CA -0.001 56.391 56.400 -0.013 0.000 0.870 292 E CB 0.358 30.107 29.700 0.082 0.000 0.944 292 E HN 0.243 nan 8.360 nan 0.000 0.492 293 M N 1.585 121.070 119.600 -0.191 0.000 2.359 293 M HA 0.231 4.708 4.480 -0.004 0.000 0.322 293 M C -2.273 173.839 176.300 -0.314 0.000 1.166 293 M CA -2.894 52.256 55.300 -0.250 0.000 1.067 293 M CB -0.003 32.237 32.600 -0.601 0.000 1.523 293 M HN -0.238 nan 8.290 nan 0.000 0.467 294 P HA 0.250 nan 4.420 nan 0.000 0.268 294 P C -0.897 176.219 177.300 -0.306 0.000 1.541 294 P CA -0.076 62.916 63.100 -0.181 0.000 1.093 294 P CB -0.134 31.534 31.700 -0.054 0.000 1.551 295 V N 4.430 124.112 119.914 -0.386 0.000 2.483 295 V HA 0.219 4.336 4.120 -0.004 0.000 0.295 295 V C 0.906 176.882 176.094 -0.197 0.000 1.035 295 V CA -0.654 61.411 62.300 -0.393 0.000 0.896 295 V CB 1.547 32.989 31.823 -0.635 0.000 0.986 295 V HN 0.480 nan 8.190 nan 0.000 0.447 296 N N 4.001 122.630 118.700 -0.118 0.000 2.366 296 N HA 0.334 5.072 4.740 -0.004 0.000 0.277 296 N C 1.016 176.505 175.510 -0.035 0.000 1.275 296 N CA -0.015 52.994 53.050 -0.069 0.000 0.964 296 N CB 0.623 39.079 38.487 -0.051 0.000 1.167 296 N HN 0.590 nan 8.380 nan 0.000 0.568 297 A N -1.389 121.417 122.820 -0.023 0.000 2.070 297 A HA -0.005 4.312 4.320 -0.004 0.000 0.220 297 A C 2.031 179.624 177.584 0.015 0.000 1.159 297 A CA 2.003 54.037 52.037 -0.006 0.000 0.656 297 A CB -1.345 17.650 19.000 -0.009 0.000 0.800 297 A HN 0.876 nan 8.150 nan 0.000 0.453 298 K N -1.055 119.357 120.400 0.020 0.000 2.444 298 K HA 0.397 4.714 4.320 -0.004 0.000 0.193 298 K C 1.408 178.050 176.600 0.071 0.000 1.024 298 K CA 1.092 57.400 56.287 0.036 0.000 1.077 298 K CB -1.270 31.246 32.500 0.027 0.000 0.833 298 K HN 1.856 nan 8.250 nan 0.000 0.517 299 G N 0.651 109.509 108.800 0.096 0.000 2.160 299 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.244 299 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.244 299 G C 0.070 175.158 174.900 0.313 0.000 1.022 299 G CA 0.315 45.539 45.100 0.206 0.000 0.741 299 G HN 0.604 nan 8.290 nan 0.000 0.508 300 R N -1.139 119.476 120.500 0.193 0.000 2.732 300 R HA 0.664 5.001 4.340 -0.004 0.000 0.278 300 R C -0.093 176.277 176.300 0.116 0.000 0.976 300 R CA -1.107 55.118 56.100 0.208 0.000 0.963 300 R CB 1.568 31.928 30.300 0.100 0.000 1.150 300 R HN 0.179 nan 8.270 nan 0.000 0.478 301 L N 2.203 123.523 121.223 0.162 0.000 2.367 301 L HA 0.144 4.482 4.340 -0.004 0.000 0.275 301 L C -0.471 176.315 176.870 -0.140 0.000 1.129 301 L CA 0.426 55.203 54.840 -0.105 0.000 0.839 301 L CB 0.465 42.427 42.059 -0.162 0.000 1.133 301 L HN 0.409 nan 8.230 nan 0.000 0.453 302 K N 6.081 126.365 120.400 -0.193 0.000 2.183 302 K HA 0.070 4.387 4.320 -0.004 0.000 0.272 302 K C 0.203 176.680 176.600 -0.205 0.000 1.113 302 K CA -0.115 56.047 56.287 -0.208 0.000 0.949 302 K CB 0.045 32.450 32.500 -0.157 0.000 1.365 302 K HN 0.698 nan 8.250 nan 0.000 0.420 303 Y N 1.036 121.147 120.300 -0.315 0.000 2.352 303 Y HA -0.016 4.532 4.550 -0.002 0.000 0.292 303 Y C -1.252 174.567 175.900 -0.134 0.000 1.136 303 Y CA -0.005 57.816 58.100 -0.465 0.000 1.227 303 Y CB -1.360 36.298 38.460 -1.337 0.000 0.991 303 Y HN 0.377 nan 8.280 nan 0.000 0.545 304 P HA -0.026 nan 4.420 nan 0.000 0.216 304 P C 1.561 178.911 177.300 0.083 0.000 1.153 304 P CA 2.632 65.747 63.100 0.025 0.000 0.844 304 P CB -0.346 31.292 31.700 -0.103 0.000 0.787 305 D N -0.949 119.466 120.400 0.024 0.000 2.117 305 D HA -0.226 4.412 4.640 -0.004 0.000 0.197 305 D C 1.686 178.066 176.300 0.133 0.000 0.987 305 D CA 0.977 55.007 54.000 0.049 0.000 0.829 305 D CB -1.523 39.278 40.800 0.001 0.000 0.961 305 D HN 0.141 nan 8.370 nan 0.000 0.460 306 F N 0.856 120.824 119.950 0.031 0.000 2.095 306 F HA -0.049 4.474 4.527 -0.006 0.000 0.298 306 F C 2.252 178.224 175.800 0.287 0.000 1.104 306 F CA 1.440 59.520 58.000 0.133 0.000 1.232 306 F CB -0.306 38.676 39.000 -0.030 0.000 0.987 306 F HN 0.135 nan 8.300 nan 0.000 0.475 307 L N 0.252 121.593 121.223 0.197 0.000 2.042 307 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 307 L C 3.033 180.006 176.870 0.171 0.000 1.076 307 L CA 1.558 56.496 54.840 0.163 0.000 0.749 307 L CB -1.471 40.783 42.059 0.324 0.000 0.893 307 L HN 0.432 nan 8.230 nan 0.000 0.432 308 S N 0.238 116.026 115.700 0.148 0.000 2.368 308 S HA -0.207 4.260 4.470 -0.004 0.000 0.225 308 S C 2.441 177.054 174.600 0.022 0.000 1.030 308 S CA 1.964 60.222 58.200 0.097 0.000 0.999 308 S CB -0.617 62.626 63.200 0.071 0.000 0.844 308 S HN 0.368 nan 8.310 nan 0.000 0.459 309 R N -0.027 120.462 120.500 -0.019 0.000 2.092 309 R HA 0.247 4.584 4.340 -0.004 0.000 0.231 309 R C 1.575 177.660 176.300 -0.357 0.000 1.119 309 R CA 1.549 57.550 56.100 -0.165 0.000 0.970 309 R CB -1.384 28.817 30.300 -0.165 0.000 0.864 309 R HN 0.580 nan 8.270 nan 0.000 0.440 310 F N 0.842 120.604 119.950 -0.312 0.000 2.660 310 F HA 0.260 4.784 4.527 -0.005 0.000 0.302 310 F C 0.974 176.727 175.800 -0.078 0.000 1.103 310 F CA 0.173 57.942 58.000 -0.384 0.000 1.340 310 F CB 0.420 38.958 39.000 -0.770 0.000 1.048 310 F HN 0.330 nan 8.300 nan 0.000 0.551 311 S N 0.000 115.767 115.700 0.111 0.000 2.498 311 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 311 S CA 0.000 58.279 58.200 0.132 0.000 1.107 311 S CB 0.000 63.313 63.200 0.188 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517