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_C 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 0.000 177.602 177.584 0.030 0.000 1.274 229 A CA 0.000 52.052 52.037 0.026 0.000 0.836 229 A CB 0.000 19.013 19.000 0.022 0.000 0.831 230 T N -0.506 114.068 114.554 0.034 0.000 3.244 230 T HA 0.619 5.170 4.350 0.336 0.000 0.254 230 T C 0.651 175.379 174.700 0.047 0.000 1.024 230 T CA 0.715 62.837 62.100 0.038 0.000 0.920 230 T CB -0.202 68.688 68.868 0.037 0.000 1.042 230 T HN 1.342 nan 8.240 nan 0.000 0.572 231 A N 1.482 124.333 122.820 0.050 0.000 2.511 231 A HA 0.291 4.812 4.320 0.336 0.000 0.242 231 A C 0.417 178.042 177.584 0.068 0.000 1.069 231 A CA -0.353 51.722 52.037 0.064 0.000 0.763 231 A CB 0.033 19.073 19.000 0.066 0.000 1.001 231 A HN 0.474 nan 8.150 nan 0.000 0.498 232 D N 2.320 122.769 120.400 0.082 0.000 2.428 232 D HA 0.401 5.242 4.640 0.336 0.000 0.221 232 D C 1.512 177.869 176.300 0.096 0.000 1.123 232 D CA 0.263 54.312 54.000 0.081 0.000 0.869 232 D CB 0.800 41.650 40.800 0.084 0.000 1.032 232 D HN 0.609 nan 8.370 nan 0.000 0.506 233 R N 3.277 123.826 120.500 0.082 0.000 2.193 233 R HA -0.167 4.374 4.340 0.336 0.000 0.229 233 R C 1.571 177.929 176.300 0.097 0.000 1.110 233 R CA 1.753 57.906 56.100 0.087 0.000 0.988 233 R CB -0.824 29.512 30.300 0.060 0.000 0.871 233 R HN 0.512 nan 8.270 nan 0.000 0.458 234 D N 0.274 120.725 120.400 0.086 0.000 2.103 234 D HA -0.038 4.804 4.640 0.336 0.000 0.199 234 D C 1.849 178.215 176.300 0.111 0.000 0.978 234 D CA 1.203 55.255 54.000 0.086 0.000 0.829 234 D CB -0.098 40.742 40.800 0.068 0.000 0.981 234 D HN 0.474 nan 8.370 nan 0.000 0.464 235 I N 0.122 120.761 120.570 0.116 0.000 2.226 235 I HA -0.240 4.132 4.170 0.336 0.000 0.245 235 I C 2.453 178.682 176.117 0.186 0.000 1.100 235 I CA 0.656 62.036 61.300 0.134 0.000 1.374 235 I CB -0.198 37.877 38.000 0.125 0.000 1.057 235 I HN 0.105 nan 8.210 nan 0.000 0.413 236 L N 0.414 121.767 121.223 0.216 0.000 2.046 236 L HA -0.205 4.336 4.340 0.336 0.000 0.208 236 L C 2.838 179.932 176.870 0.373 0.000 1.077 236 L CA 1.349 56.387 54.840 0.330 0.000 0.747 236 L CB -0.669 41.575 42.059 0.308 0.000 0.896 236 L HN 0.244 nan 8.230 nan 0.000 0.432 237 A N 0.022 122.992 122.820 0.250 0.000 1.902 237 A HA -0.195 4.327 4.320 0.336 0.000 0.217 237 A C 2.365 180.091 177.584 0.237 0.000 1.181 237 A CA 1.443 53.608 52.037 0.215 0.000 0.623 237 A CB -0.439 18.631 19.000 0.116 0.000 0.818 237 A HN 0.323 nan 8.150 nan 0.000 0.443 238 R N -1.266 119.351 120.500 0.195 0.000 2.189 238 R HA -0.004 4.537 4.340 0.336 0.000 0.218 238 R C 1.965 178.389 176.300 0.207 0.000 1.074 238 R CA 0.996 57.200 56.100 0.173 0.000 0.991 238 R CB -0.351 30.026 30.300 0.128 0.000 0.883 238 R HN 0.487 nan 8.270 nan 0.000 0.457 239 L N 0.179 121.551 121.223 0.247 0.000 2.109 239 L HA -0.129 4.413 4.340 0.336 0.000 0.207 239 L C 2.086 179.137 176.870 0.301 0.000 1.086 239 L CA 1.856 56.838 54.840 0.236 0.000 0.760 239 L CB -0.595 41.585 42.059 0.202 0.000 0.910 239 L HN 0.182 nan 8.230 nan 0.000 0.437 240 H N 0.333 119.621 119.070 0.364 0.000 2.321 240 H HA -0.146 4.319 4.556 -0.153 0.000 0.300 240 H C 2.202 177.650 175.328 0.200 0.000 1.087 240 H CA 2.309 58.549 56.048 0.321 0.000 1.319 240 H CB 0.127 30.006 29.762 0.196 0.000 1.379 240 H HN 0.425 nan 8.280 nan 0.000 0.501 241 K N 1.068 121.645 120.400 0.294 0.000 2.097 241 K HA 0.046 4.568 4.320 0.336 0.000 0.206 241 K C 2.373 179.077 176.600 0.174 0.000 1.049 241 K CA 1.255 57.655 56.287 0.188 0.000 0.933 241 K CB -0.951 31.635 32.500 0.143 0.000 0.717 241 K HN 0.419 nan 8.250 nan 0.000 0.442 242 A N 0.567 123.512 122.820 0.208 0.000 1.898 242 A HA 0.033 4.554 4.320 0.336 0.000 0.216 242 A C 2.589 180.320 177.584 0.246 0.000 1.181 242 A CA 1.744 53.928 52.037 0.244 0.000 0.620 242 A CB -0.433 18.691 19.000 0.207 0.000 0.819 242 A HN 0.299 nan 8.150 nan 0.000 0.442 243 V N 0.645 120.697 119.914 0.229 0.000 2.358 243 V HA -0.226 4.095 4.120 0.336 0.000 0.246 243 V C 3.027 179.288 176.094 0.279 0.000 1.047 243 V CA 2.434 64.876 62.300 0.235 0.000 1.035 243 V CB -1.411 30.523 31.823 0.186 0.000 0.658 243 V HN 0.844 nan 8.190 nan 0.000 0.452 244 T N -0.902 113.791 114.554 0.231 0.000 2.821 244 T HA -0.162 4.390 4.350 0.336 0.000 0.267 244 T C 1.844 176.602 174.700 0.097 0.000 1.046 244 T CA 1.737 63.946 62.100 0.182 0.000 1.139 244 T CB -0.500 68.449 68.868 0.135 0.000 0.871 244 T HN 0.602 nan 8.240 nan 0.000 0.454 245 S N 0.278 115.983 115.700 0.009 0.000 2.528 245 S HA 0.053 4.724 4.470 0.336 0.000 0.219 245 S C 1.010 175.357 174.600 -0.423 0.000 0.985 245 S CA -0.161 57.911 58.200 -0.214 0.000 0.914 245 S CB -0.316 62.691 63.200 -0.322 0.000 0.776 245 S HN 0.699 nan 8.310 nan 0.000 0.526 246 H N -0.516 118.635 119.070 0.134 0.000 2.750 246 H HA 0.271 5.027 4.556 0.332 0.000 0.239 246 H C 0.087 175.493 175.328 0.130 0.000 1.210 246 H CA -0.634 55.478 56.048 0.107 0.000 0.936 246 H CB -0.368 29.420 29.762 0.044 0.000 2.074 246 H HN 0.376 nan 8.280 nan 0.000 0.622 247 Y N 1.400 121.784 120.300 0.140 0.000 2.069 247 Y HA -0.366 4.379 4.550 0.325 0.000 0.278 247 Y C 2.858 178.850 175.900 0.153 0.000 1.175 247 Y CA 2.531 60.718 58.100 0.145 0.000 1.134 247 Y CB 0.045 38.585 38.460 0.133 0.000 0.965 247 Y HN 0.321 nan 8.280 nan 0.000 0.498 248 H N -0.389 118.841 119.070 0.267 0.000 2.321 248 H HA -0.123 4.633 4.556 0.334 0.000 0.300 248 H C 2.155 177.501 175.328 0.031 0.000 1.087 248 H CA 1.821 57.963 56.048 0.157 0.000 1.319 248 H CB -0.610 29.238 29.762 0.144 0.000 1.379 248 H HN 0.384 nan 8.280 nan 0.000 0.501 249 A N 0.527 123.322 122.820 -0.041 0.000 1.902 249 A HA -0.117 4.405 4.320 0.336 0.000 0.217 249 A C 2.621 180.046 177.584 -0.264 0.000 1.181 249 A CA 1.720 53.657 52.037 -0.167 0.000 0.623 249 A CB -0.832 18.140 19.000 -0.047 0.000 0.818 249 A HN 0.520 nan 8.150 nan 0.000 0.443 250 I N -0.670 119.753 120.570 -0.245 0.000 2.315 250 I HA -0.190 4.181 4.170 0.336 0.000 0.248 250 I C 2.510 178.246 176.117 -0.635 0.000 1.117 250 I CA 1.588 62.616 61.300 -0.454 0.000 1.404 250 I CB -0.560 37.226 38.000 -0.357 0.000 1.071 250 I HN 0.243 nan 8.210 nan 0.000 0.419 251 T N 0.398 114.716 114.554 -0.393 0.000 2.746 251 T HA -0.265 4.287 4.350 0.336 0.000 0.267 251 T C 2.283 176.835 174.700 -0.246 0.000 1.039 251 T CA 1.951 63.918 62.100 -0.222 0.000 1.142 251 T CB -0.519 68.309 68.868 -0.066 0.000 0.866 251 T HN 0.571 nan 8.240 nan 0.000 0.444 252 Q N 1.381 120.988 119.800 -0.321 0.000 2.170 252 Q HA -0.145 4.397 4.340 0.336 0.000 0.203 252 Q C 1.957 177.771 176.000 -0.309 0.000 0.976 252 Q CA 1.815 57.444 55.803 -0.290 0.000 0.858 252 Q CB -0.822 27.710 28.738 -0.343 0.000 0.907 252 Q HN 0.752 nan 8.270 nan 0.000 0.433 253 E N -0.653 119.303 120.200 -0.406 0.000 2.072 253 E HA -0.053 4.499 4.350 0.336 0.000 0.191 253 E C 1.841 178.220 176.600 -0.367 0.000 0.985 253 E CA 0.966 57.079 56.400 -0.479 0.000 0.801 253 E CB -0.227 29.178 29.700 -0.491 0.000 0.750 253 E HN 0.788 nan 8.360 nan 0.000 0.452 254 F N 1.556 121.314 119.950 -0.320 0.000 2.102 254 F HA -0.189 4.533 4.527 0.324 0.000 0.298 254 F C 2.433 178.021 175.800 -0.354 0.000 1.105 254 F CA 0.725 58.469 58.000 -0.426 0.000 1.239 254 F CB -0.059 38.291 39.000 -1.083 0.000 0.991 254 F HN 0.016 nan 8.300 nan 0.000 0.474 255 E N 0.237 120.365 120.200 -0.120 0.000 2.077 255 E HA -0.205 4.346 4.350 0.336 0.000 0.193 255 E C 1.773 178.365 176.600 -0.014 0.000 0.989 255 E CA 1.087 57.481 56.400 -0.011 0.000 0.800 255 E CB -0.238 29.464 29.700 0.004 0.000 0.746 255 E HN 0.351 nan 8.360 nan 0.000 0.452 256 N N 0.151 118.774 118.700 -0.129 0.000 2.244 256 N HA -0.105 4.837 4.740 0.336 0.000 0.183 256 N C 1.498 176.970 175.510 -0.064 0.000 1.016 256 N CA 0.969 53.925 53.050 -0.158 0.000 0.866 256 N CB -0.206 38.094 38.487 -0.312 0.000 0.980 256 N HN 0.193 nan 8.380 nan 0.000 0.430 257 F N 0.435 120.389 119.950 0.005 0.000 2.234 257 F HA -0.022 4.704 4.527 0.332 0.000 0.296 257 F C 1.003 176.829 175.800 0.044 0.000 1.089 257 F CA -0.008 58.007 58.000 0.025 0.000 1.343 257 F CB 0.160 39.188 39.000 0.047 0.000 1.040 257 F HN -0.129 nan 8.300 nan 0.000 0.498 258 D N 0.656 121.212 120.400 0.260 0.000 2.688 258 D HA -0.004 4.838 4.640 0.336 0.000 0.228 258 D C 1.449 177.838 176.300 0.149 0.000 1.116 258 D CA 0.230 54.354 54.000 0.205 0.000 1.023 258 D CB -0.013 40.952 40.800 0.275 0.000 1.100 258 D HN 0.189 nan 8.370 nan 0.000 0.487 259 T N -0.763 113.865 114.554 0.123 0.000 2.803 259 T HA -0.174 4.378 4.350 0.336 0.000 0.269 259 T C 1.612 176.357 174.700 0.075 0.000 1.052 259 T CA 0.640 62.792 62.100 0.087 0.000 1.136 259 T CB -0.092 68.820 68.868 0.074 0.000 0.864 259 T HN 0.182 nan 8.240 nan 0.000 0.467 260 M N 0.684 120.330 119.600 0.077 0.000 2.561 260 M HA 0.254 4.936 4.480 0.336 0.000 0.238 260 M C 0.149 176.488 176.300 0.064 0.000 1.131 260 M CA 0.408 55.745 55.300 0.061 0.000 1.046 260 M CB -0.619 32.011 32.600 0.050 0.000 1.532 260 M HN 0.233 nan 8.290 nan 0.000 0.497 261 K N 0.315 120.768 120.400 0.089 0.000 3.244 261 K HA -0.142 4.379 4.320 0.336 0.000 0.270 261 K C 0.778 177.417 176.600 0.064 0.000 1.016 261 K CA 1.106 57.448 56.287 0.091 0.000 0.754 261 K CB -2.907 29.634 32.500 0.069 0.000 1.326 261 K HN 0.604 nan 8.250 nan 0.000 0.465 262 T N -3.127 111.470 114.554 0.071 0.000 3.086 262 T HA 0.063 4.614 4.350 0.336 0.000 0.250 262 T C 0.698 175.391 174.700 -0.012 0.000 1.074 262 T CA 0.245 62.363 62.100 0.031 0.000 0.988 262 T CB 0.136 69.026 68.868 0.038 0.000 0.988 262 T HN 0.299 nan 8.240 nan 0.000 0.530 263 N N 1.552 120.242 118.700 -0.017 0.000 2.782 263 N HA -0.130 4.811 4.740 0.336 0.000 0.251 263 N C -0.080 175.303 175.510 -0.212 0.000 1.101 263 N CA 1.612 54.495 53.050 -0.278 0.000 0.764 263 N CB -1.885 36.412 38.487 -0.317 0.000 1.122 263 N HN 0.949 nan 8.380 nan 0.000 0.561 264 T N -2.443 112.161 114.554 0.083 0.000 2.843 264 T HA 0.814 5.365 4.350 0.336 0.000 0.302 264 T C -0.014 174.786 174.700 0.167 0.000 1.232 264 T CA -0.876 61.285 62.100 0.101 0.000 1.009 264 T CB 2.709 71.591 68.868 0.023 0.000 1.254 264 T HN 0.281 nan 8.240 nan 0.000 0.504 265 I N -1.270 119.358 120.570 0.098 0.000 3.174 265 I HA 0.815 5.187 4.170 0.336 0.000 0.313 265 I C 0.012 176.166 176.117 0.061 0.000 1.155 265 I CA -1.261 60.093 61.300 0.090 0.000 0.977 265 I CB 2.244 40.324 38.000 0.133 0.000 1.248 265 I HN 0.894 nan 8.210 nan 0.000 0.453 266 S N 1.990 117.685 115.700 -0.008 0.000 2.614 266 S HA 0.329 5.000 4.470 0.336 0.000 0.265 266 S C 0.966 175.566 174.600 -0.000 0.000 1.303 266 S CA -0.284 57.904 58.200 -0.019 0.000 1.000 266 S CB 1.486 64.627 63.200 -0.099 0.000 0.935 266 S HN 0.924 nan 8.310 nan 0.000 0.551 267 R N 0.586 121.031 120.500 -0.092 0.000 2.081 267 R HA -0.114 4.428 4.340 0.336 0.000 0.235 267 R C 1.850 178.028 176.300 -0.203 0.000 1.131 267 R CA 1.944 57.831 56.100 -0.356 0.000 0.960 267 R CB -0.447 29.400 30.300 -0.755 0.000 0.856 267 R HN 0.843 nan 8.270 nan 0.000 0.436 268 E N 0.228 120.284 120.200 -0.239 0.000 2.106 268 E HA -0.163 4.389 4.350 0.336 0.000 0.192 268 E C 1.779 178.201 176.600 -0.296 0.000 0.984 268 E CA 1.498 57.723 56.400 -0.291 0.000 0.806 268 E CB 0.062 29.613 29.700 -0.248 0.000 0.750 268 E HN 0.461 nan 8.360 nan 0.000 0.458 269 E N -0.298 119.712 120.200 -0.317 0.000 2.106 269 E HA -0.164 4.387 4.350 0.336 0.000 0.192 269 E C 1.699 178.192 176.600 -0.178 0.000 0.984 269 E CA 0.728 56.806 56.400 -0.536 0.000 0.806 269 E CB -0.167 28.962 29.700 -0.950 0.000 0.750 269 E HN 0.209 nan 8.360 nan 0.000 0.458 270 F N 1.938 121.824 119.950 -0.108 0.000 2.134 270 F HA -0.124 4.592 4.527 0.315 0.000 0.299 270 F C 2.332 178.152 175.800 0.033 0.000 1.097 270 F CA 1.467 59.512 58.000 0.075 0.000 1.264 270 F CB -0.075 39.074 39.000 0.248 0.000 1.001 270 F HN -0.228 nan 8.300 nan 0.000 0.479 271 R N 0.252 120.601 120.500 -0.252 0.000 2.096 271 R HA -0.130 4.411 4.340 0.336 0.000 0.235 271 R C 2.331 178.382 176.300 -0.414 0.000 1.127 271 R CA 1.242 56.977 56.100 -0.609 0.000 0.968 271 R CB -0.565 29.044 30.300 -1.152 0.000 0.861 271 R HN 0.356 nan 8.270 nan 0.000 0.440 272 A N 0.905 123.553 122.820 -0.287 0.000 1.902 272 A HA -0.130 4.391 4.320 0.336 0.000 0.217 272 A C 2.105 179.616 177.584 -0.122 0.000 1.181 272 A CA 1.348 53.284 52.037 -0.169 0.000 0.623 272 A CB -0.425 18.523 19.000 -0.087 0.000 0.818 272 A HN 0.357 nan 8.150 nan 0.000 0.443 273 I N -0.796 119.707 120.570 -0.112 0.000 2.252 273 I HA -0.285 4.086 4.170 0.336 0.000 0.245 273 I C 2.452 178.440 176.117 -0.216 0.000 1.102 273 I CA 0.960 62.186 61.300 -0.123 0.000 1.385 273 I CB -0.508 37.444 38.000 -0.081 0.000 1.064 273 I HN 0.361 nan 8.210 nan 0.000 0.414 274 C N 0.931 120.015 119.300 -0.359 0.000 2.413 274 C HA -0.141 4.520 4.460 0.336 0.000 0.277 274 C C 2.619 177.508 174.990 -0.167 0.000 1.265 274 C CA 0.816 59.656 59.018 -0.297 0.000 1.752 274 C CB -1.460 26.062 27.740 -0.363 0.000 1.998 274 C HN 0.547 nan 8.230 nan 0.000 0.489 275 N N 0.789 119.385 118.700 -0.174 0.000 2.149 275 N HA -0.136 4.806 4.740 0.336 0.000 0.188 275 N C 2.085 177.538 175.510 -0.094 0.000 1.019 275 N CA 2.250 55.226 53.050 -0.124 0.000 0.857 275 N CB -0.400 38.007 38.487 -0.133 0.000 0.997 275 N HN 0.720 nan 8.380 nan 0.000 0.426 276 R N 0.881 121.319 120.500 -0.103 0.000 2.140 276 R HA 0.212 4.753 4.340 0.336 0.000 0.213 276 R C 2.037 178.281 176.300 -0.094 0.000 1.059 276 R CA 0.648 56.691 56.100 -0.094 0.000 1.000 276 R CB -0.479 29.760 30.300 -0.102 0.000 0.910 276 R HN 0.112 nan 8.270 nan 0.000 0.455 277 R N -0.337 120.107 120.500 -0.093 0.000 2.223 277 R HA 0.215 4.757 4.340 0.336 0.000 0.198 277 R C 1.568 177.864 176.300 -0.006 0.000 0.984 277 R CA 1.281 57.343 56.100 -0.064 0.000 1.018 277 R CB 0.278 30.545 30.300 -0.054 0.000 0.945 277 R HN 0.383 nan 8.270 nan 0.000 0.479 278 V N -0.097 119.810 119.914 -0.012 0.000 3.134 278 V HA 0.121 4.442 4.120 0.336 0.000 0.222 278 V C 0.196 176.299 176.094 0.015 0.000 1.247 278 V CA 0.406 62.720 62.300 0.024 0.000 1.281 278 V CB 0.424 32.271 31.823 0.040 0.000 1.169 278 V HN 0.288 nan 8.190 nan 0.000 0.512 279 Q N -1.004 118.793 119.800 -0.004 0.000 2.959 279 Q HA 0.352 4.894 4.340 0.336 0.000 0.288 279 Q C -1.831 174.156 176.000 -0.022 0.000 0.911 279 Q CA -0.778 55.022 55.803 -0.005 0.000 0.800 279 Q CB 1.232 29.981 28.738 0.018 0.000 1.645 279 Q HN 0.263 nan 8.270 nan 0.000 0.454 280 I N 2.511 123.066 120.570 -0.026 0.000 2.329 280 I HA 0.160 4.531 4.170 0.336 0.000 0.295 280 I C -0.144 175.963 176.117 -0.017 0.000 1.109 280 I CA -0.313 60.962 61.300 -0.043 0.000 1.297 280 I CB 0.066 38.038 38.000 -0.046 0.000 1.433 280 I HN 0.366 nan 8.210 nan 0.000 0.509 281 L N 6.144 127.363 121.223 -0.006 0.000 2.417 281 L HA 0.246 4.787 4.340 0.336 0.000 0.268 281 L C 1.104 177.996 176.870 0.038 0.000 1.158 281 L CA -0.460 54.410 54.840 0.049 0.000 0.819 281 L CB 0.788 42.931 42.059 0.140 0.000 1.112 281 L HN 0.599 nan 8.230 nan 0.000 0.458 282 T N -2.664 111.924 114.554 0.056 0.000 2.766 282 T HA 0.053 4.604 4.350 0.336 0.000 0.295 282 T C 0.755 175.504 174.700 0.082 0.000 1.024 282 T CA -0.766 61.360 62.100 0.044 0.000 1.018 282 T CB 0.913 69.806 68.868 0.043 0.000 1.002 282 T HN 0.511 nan 8.240 nan 0.000 0.532 283 D N 0.193 120.629 120.400 0.060 0.000 2.123 283 D HA -0.112 4.730 4.640 0.336 0.000 0.196 283 D C 1.916 178.293 176.300 0.128 0.000 0.992 283 D CA 1.550 55.606 54.000 0.093 0.000 0.833 283 D CB -0.307 40.521 40.800 0.047 0.000 0.954 283 D HN 0.823 nan 8.370 nan 0.000 0.455 284 E N 1.134 121.387 120.200 0.088 0.000 2.031 284 E HA -0.188 4.363 4.350 0.336 0.000 0.193 284 E C 2.014 178.672 176.600 0.096 0.000 0.994 284 E CA 1.400 57.848 56.400 0.080 0.000 0.800 284 E CB -0.227 29.508 29.700 0.057 0.000 0.752 284 E HN 0.310 nan 8.360 nan 0.000 0.447 285 Q N -1.061 118.804 119.800 0.107 0.000 2.096 285 Q HA -0.152 4.390 4.340 0.336 0.000 0.204 285 Q C 2.060 178.152 176.000 0.154 0.000 0.982 285 Q CA 1.521 57.394 55.803 0.117 0.000 0.850 285 Q CB -0.324 28.482 28.738 0.112 0.000 0.901 285 Q HN 0.345 nan 8.270 nan 0.000 0.422 286 F N 1.905 121.889 119.950 0.057 0.000 2.146 286 F HA -0.163 4.568 4.527 0.341 0.000 0.298 286 F C 1.503 177.386 175.800 0.138 0.000 1.096 286 F CA 1.301 59.349 58.000 0.080 0.000 1.275 286 F CB -0.049 38.959 39.000 0.013 0.000 1.008 286 F HN -0.011 nan 8.300 nan 0.000 0.480 287 D N 0.109 120.537 120.400 0.047 0.000 2.123 287 D HA -0.149 4.692 4.640 0.336 0.000 0.196 287 D C 2.354 178.662 176.300 0.014 0.000 0.992 287 D CA 0.994 54.996 54.000 0.003 0.000 0.833 287 D CB -0.248 40.592 40.800 0.066 0.000 0.954 287 D HN 0.218 nan 8.370 nan 0.000 0.455 288 R N 0.194 120.714 120.500 0.033 0.000 2.092 288 R HA -0.048 4.493 4.340 0.336 0.000 0.231 288 R C 2.307 178.633 176.300 0.042 0.000 1.119 288 R CA 0.224 56.351 56.100 0.046 0.000 0.970 288 R CB -0.985 29.350 30.300 0.057 0.000 0.864 288 R HN 0.244 nan 8.270 nan 0.000 0.440 289 L N 0.320 121.559 121.223 0.026 0.000 2.046 289 L HA -0.097 4.445 4.340 0.336 0.000 0.208 289 L C 2.074 178.968 176.870 0.040 0.000 1.077 289 L CA 1.584 56.460 54.840 0.060 0.000 0.747 289 L CB -0.665 41.449 42.059 0.091 0.000 0.896 289 L HN 0.282 nan 8.230 nan 0.000 0.432 290 W N 0.377 121.475 121.300 -0.337 0.000 2.374 290 W HA -0.245 4.620 4.660 0.342 0.000 0.288 290 W C 1.914 178.345 176.519 -0.146 0.000 1.218 290 W CA 1.348 58.500 57.345 -0.323 0.000 1.245 290 W CB -0.151 29.008 29.460 -0.503 0.000 1.126 290 W HN 0.349 nan 8.180 nan 0.000 0.545 291 N N 0.721 119.420 118.700 -0.002 0.000 2.364 291 N HA -0.157 4.784 4.740 0.336 0.000 0.183 291 N C 1.201 176.661 175.510 -0.083 0.000 1.022 291 N CA 1.357 54.378 53.050 -0.048 0.000 0.883 291 N CB -0.418 38.079 38.487 0.017 0.000 0.965 291 N HN 0.314 nan 8.380 nan 0.000 0.438 292 E N -0.407 119.768 120.200 -0.042 0.000 2.474 292 E HA 0.078 4.630 4.350 0.336 0.000 0.194 292 E C 0.474 177.078 176.600 0.007 0.000 1.041 292 E CA 0.134 56.547 56.400 0.023 0.000 0.874 292 E CB 0.257 30.039 29.700 0.136 0.000 0.914 292 E HN 0.278 nan 8.360 nan 0.000 0.498 293 M N 1.712 121.203 119.600 -0.182 0.000 2.291 293 M HA 0.258 4.940 4.480 0.336 0.000 0.324 293 M C -2.188 173.903 176.300 -0.349 0.000 1.148 293 M CA -2.599 52.533 55.300 -0.281 0.000 1.104 293 M CB -0.034 32.148 32.600 -0.698 0.000 1.483 293 M HN -0.282 nan 8.290 nan 0.000 0.467 294 P HA 0.320 nan 4.420 nan 0.000 0.280 294 P C -0.965 176.130 177.300 -0.341 0.000 1.386 294 P CA -0.176 62.794 63.100 -0.216 0.000 0.899 294 P CB 0.180 31.826 31.700 -0.090 0.000 1.098 295 V N 4.493 124.184 119.914 -0.371 0.000 2.547 295 V HA 0.279 4.600 4.120 0.336 0.000 0.299 295 V C 0.857 176.858 176.094 -0.155 0.000 1.040 295 V CA -0.647 61.446 62.300 -0.346 0.000 0.913 295 V CB 1.715 33.257 31.823 -0.469 0.000 0.992 295 V HN 0.553 nan 8.190 nan 0.000 0.449 296 N N 3.649 122.300 118.700 -0.083 0.000 2.418 296 N HA 0.363 5.305 4.740 0.336 0.000 0.283 296 N C 0.959 176.464 175.510 -0.009 0.000 1.267 296 N CA -0.072 52.952 53.050 -0.044 0.000 0.975 296 N CB 0.862 39.329 38.487 -0.034 0.000 1.167 296 N HN 0.594 nan 8.380 nan 0.000 0.581 297 A N -1.509 121.308 122.820 -0.006 0.000 2.125 297 A HA 0.027 4.548 4.320 0.336 0.000 0.219 297 A C 1.913 179.511 177.584 0.023 0.000 1.156 297 A CA 2.000 54.041 52.037 0.007 0.000 0.671 297 A CB -1.238 17.762 19.000 0.000 0.000 0.794 297 A HN 0.897 nan 8.150 nan 0.000 0.459 298 K N -1.228 119.190 120.400 0.030 0.000 2.372 298 K HA 0.436 4.958 4.320 0.336 0.000 0.200 298 K C 1.299 177.943 176.600 0.072 0.000 1.022 298 K CA 0.977 57.289 56.287 0.040 0.000 1.125 298 K CB -1.055 31.463 32.500 0.030 0.000 0.855 298 K HN 1.815 nan 8.250 nan 0.000 0.524 299 G N 0.929 109.794 108.800 0.108 0.000 2.160 299 G HA2 -0.241 3.920 3.960 0.336 0.000 0.244 299 G HA3 -0.241 3.920 3.960 0.336 0.000 0.244 299 G C 0.077 175.161 174.900 0.305 0.000 1.022 299 G CA 0.333 45.562 45.100 0.215 0.000 0.741 299 G HN 0.601 nan 8.290 nan 0.000 0.508 300 R N -1.169 119.453 120.500 0.204 0.000 2.732 300 R HA 0.677 5.218 4.340 0.336 0.000 0.278 300 R C -0.017 176.358 176.300 0.125 0.000 0.976 300 R CA -1.108 55.113 56.100 0.202 0.000 0.963 300 R CB 1.530 31.885 30.300 0.091 0.000 1.150 300 R HN 0.185 nan 8.270 nan 0.000 0.478 301 L N 2.105 123.402 121.223 0.124 0.000 2.360 301 L HA 0.139 4.680 4.340 0.336 0.000 0.276 301 L C -0.507 176.259 176.870 -0.174 0.000 1.121 301 L CA 0.403 55.137 54.840 -0.176 0.000 0.845 301 L CB 0.437 42.305 42.059 -0.319 0.000 1.143 301 L HN 0.398 nan 8.230 nan 0.000 0.452 302 K N 6.009 126.286 120.400 -0.205 0.000 2.219 302 K HA 0.056 4.578 4.320 0.336 0.000 0.280 302 K C 0.187 176.689 176.600 -0.164 0.000 1.104 302 K CA -0.110 56.077 56.287 -0.167 0.000 0.925 302 K CB 0.131 32.548 32.500 -0.139 0.000 1.261 302 K HN 0.704 nan 8.250 nan 0.000 0.445 303 Y N 2.279 122.392 120.300 -0.311 0.000 2.293 303 Y HA 0.018 4.766 4.550 0.330 0.000 0.291 303 Y C -1.280 174.557 175.900 -0.104 0.000 1.137 303 Y CA 0.061 57.899 58.100 -0.436 0.000 1.202 303 Y CB -1.127 36.694 38.460 -1.064 0.000 0.990 303 Y HN 0.392 nan 8.280 nan 0.000 0.537 304 P HA -0.058 nan 4.420 nan 0.000 0.216 304 P C 0.674 178.007 177.300 0.054 0.000 1.153 304 P CA 2.182 65.242 63.100 -0.067 0.000 0.844 304 P CB 0.084 31.657 31.700 -0.212 0.000 0.787 305 D N -1.325 119.077 120.400 0.004 0.000 2.117 305 D HA -0.186 4.656 4.640 0.336 0.000 0.197 305 D C 1.590 177.958 176.300 0.114 0.000 0.987 305 D CA 0.945 54.965 54.000 0.034 0.000 0.829 305 D CB -1.010 39.784 40.800 -0.011 0.000 0.961 305 D HN 0.109 nan 8.370 nan 0.000 0.460 306 F N 1.169 121.125 119.950 0.010 0.000 2.069 306 F HA -0.135 4.602 4.527 0.351 0.000 0.298 306 F C 1.843 177.800 175.800 0.261 0.000 1.113 306 F CA 1.293 59.353 58.000 0.100 0.000 1.214 306 F CB -0.338 38.620 39.000 -0.069 0.000 0.978 306 F HN -0.089 nan 8.300 nan 0.000 0.474 307 L N -0.539 120.810 121.223 0.209 0.000 2.079 307 L HA -0.241 4.301 4.340 0.336 0.000 0.210 307 L C 2.794 179.784 176.870 0.201 0.000 1.081 307 L CA 1.563 56.510 54.840 0.178 0.000 0.752 307 L CB -1.053 41.177 42.059 0.284 0.000 0.896 307 L HN 0.296 nan 8.230 nan 0.000 0.433 308 S N -0.176 115.622 115.700 0.162 0.000 2.356 308 S HA -0.227 4.445 4.470 0.336 0.000 0.223 308 S C 2.502 177.124 174.600 0.037 0.000 1.032 308 S CA 1.692 59.961 58.200 0.115 0.000 1.005 308 S CB -0.081 63.165 63.200 0.075 0.000 0.867 308 S HN 0.445 nan 8.310 nan 0.000 0.449 309 R N 0.114 120.600 120.500 -0.022 0.000 2.066 309 R HA 0.149 4.690 4.340 0.336 0.000 0.232 309 R C 1.823 177.925 176.300 -0.330 0.000 1.131 309 R CA 1.868 57.874 56.100 -0.156 0.000 0.955 309 R CB -1.767 28.421 30.300 -0.186 0.000 0.851 309 R HN 0.627 nan 8.270 nan 0.000 0.432 310 F N 1.377 121.074 119.950 -0.421 0.000 2.731 310 F HA 0.200 5.038 4.527 0.519 0.000 0.304 310 F C 1.126 176.804 175.800 -0.204 0.000 1.133 310 F CA 0.428 58.012 58.000 -0.693 0.000 1.380 310 F CB 0.133 38.571 39.000 -0.937 0.000 1.079 310 F HN 0.364 nan 8.300 nan 0.000 0.550 311 S N 0.000 115.769 115.700 0.115 0.000 2.498 311 S HA 0.000 4.671 4.470 0.336 0.000 0.327 311 S CA 0.000 58.317 58.200 0.195 0.000 1.107 311 S CB 0.000 63.382 63.200 0.303 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517