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 3g73_1_A DATA FIRST_RESID 232 DATA SEQUENCE SVSERPPYSY MAMIQFAINS TERKRMTLKD IYTWIEDHFP YFKHIAKPGW DATA SEQUENCE KNSIRHNLSL HDMFVRETSA NGKVSFWTIH PSANRYLTLD 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 232 S HA 0.000 nan 4.470 nan 0.000 0.327 232 S C 0.000 174.608 174.600 0.014 0.000 1.055 232 S CA 0.000 58.201 58.200 0.002 0.000 1.107 232 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 233 V N 4.383 124.307 119.914 0.016 0.000 2.759 233 V HA -0.016 4.100 4.120 -0.007 0.000 0.256 233 V C 2.113 178.241 176.094 0.057 0.000 1.080 233 V CA 2.019 64.336 62.300 0.029 0.000 1.101 233 V CB -0.189 31.641 31.823 0.011 0.000 0.698 233 V HN 1.012 nan 8.190 nan 0.000 0.477 234 S N -1.656 114.079 115.700 0.058 0.000 2.593 234 S HA 0.250 4.716 4.470 -0.007 0.000 0.236 234 S C 0.300 174.969 174.600 0.114 0.000 0.991 234 S CA -0.552 57.706 58.200 0.096 0.000 0.963 234 S CB -0.056 63.198 63.200 0.091 0.000 0.865 234 S HN 0.629 nan 8.310 nan 0.000 0.488 235 E N 1.788 122.023 120.200 0.057 0.000 2.345 235 E HA 0.251 4.597 4.350 -0.007 0.000 0.259 235 E C -0.014 176.496 176.600 -0.150 0.000 1.117 235 E CA -0.719 55.681 56.400 0.000 0.000 0.913 235 E CB 0.610 30.285 29.700 -0.041 0.000 1.057 235 E HN 0.247 nan 8.360 nan 0.000 0.432 236 R N 2.286 122.489 120.500 -0.495 0.000 2.484 236 R HA 0.070 4.406 4.340 -0.007 0.000 0.293 236 R C -2.139 173.868 176.300 -0.488 0.000 1.023 236 R CA -1.228 54.268 56.100 -1.006 0.000 1.037 236 R CB 0.060 29.568 30.300 -1.320 0.000 0.951 236 R HN 0.261 nan 8.270 nan 0.000 0.418 237 P HA 0.110 nan 4.420 nan 0.000 0.272 237 P C -2.353 174.714 177.300 -0.389 0.000 1.230 237 P CA -1.242 61.697 63.100 -0.268 0.000 0.788 237 P CB 0.371 31.929 31.700 -0.236 0.000 0.949 238 P HA 0.177 nan 4.420 nan 0.000 0.228 238 P C -1.239 175.730 177.300 -0.553 0.000 1.764 238 P CA 0.007 62.817 63.100 -0.485 0.000 0.929 238 P CB -0.295 31.153 31.700 -0.419 0.000 1.675 239 Y N -0.418 119.814 120.300 -0.114 0.000 2.446 239 Y HA 0.349 4.895 4.550 -0.006 0.000 0.345 239 Y C 1.219 177.007 175.900 -0.187 0.000 0.984 239 Y CA -1.341 56.697 58.100 -0.104 0.000 1.058 239 Y CB 1.423 39.852 38.460 -0.052 0.000 1.220 239 Y HN -0.079 nan 8.280 nan 0.000 0.455 240 S N 0.758 116.467 115.700 0.016 0.000 2.593 240 S HA 0.106 4.571 4.470 -0.007 0.000 0.269 240 S C 0.703 175.256 174.600 -0.078 0.000 1.334 240 S CA -0.430 57.730 58.200 -0.067 0.000 1.015 240 S CB 0.308 63.506 63.200 -0.003 0.000 0.912 240 S HN 0.678 nan 8.310 nan 0.000 0.541 241 Y N 0.492 120.821 120.300 0.048 0.000 2.193 241 Y HA -0.243 4.303 4.550 -0.007 0.000 0.285 241 Y C 2.627 178.515 175.900 -0.020 0.000 1.166 241 Y CA 1.932 60.044 58.100 0.019 0.000 1.181 241 Y CB -0.319 38.186 38.460 0.074 0.000 0.976 241 Y HN 0.670 nan 8.280 nan 0.000 0.520 242 M N -0.125 119.572 119.600 0.161 0.000 2.086 242 M HA -0.237 4.239 4.480 -0.007 0.000 0.261 242 M C 2.395 178.680 176.300 -0.025 0.000 1.067 242 M CA 1.966 57.328 55.300 0.105 0.000 1.116 242 M CB -0.241 32.294 32.600 -0.110 0.000 1.348 242 M HN 0.304 nan 8.290 nan 0.000 0.407 243 A N 0.635 123.355 122.820 -0.167 0.000 1.877 243 A HA -0.211 4.105 4.320 -0.007 0.000 0.216 243 A C 2.039 179.184 177.584 -0.733 0.000 1.186 243 A CA 2.033 53.782 52.037 -0.481 0.000 0.620 243 A CB -0.716 18.035 19.000 -0.416 0.000 0.822 243 A HN 0.646 nan 8.150 nan 0.000 0.443 244 M N -0.911 118.497 119.600 -0.319 0.000 2.175 244 M HA -0.047 4.428 4.480 -0.007 0.000 0.264 244 M C 2.062 178.328 176.300 -0.056 0.000 1.063 244 M CA 1.276 56.559 55.300 -0.029 0.000 1.119 244 M CB -0.481 32.194 32.600 0.125 0.000 1.377 244 M HN 0.386 nan 8.290 nan 0.000 0.415 245 I N 0.173 120.662 120.570 -0.136 0.000 2.226 245 I HA -0.323 3.843 4.170 -0.007 0.000 0.245 245 I C 2.467 178.424 176.117 -0.268 0.000 1.100 245 I CA 1.497 62.632 61.300 -0.274 0.000 1.374 245 I CB -0.391 37.255 38.000 -0.590 0.000 1.057 245 I HN 0.377 nan 8.210 nan 0.000 0.413 246 Q N -0.127 119.563 119.800 -0.183 0.000 2.084 246 Q HA -0.186 4.150 4.340 -0.007 0.000 0.202 246 Q C 2.261 178.164 176.000 -0.162 0.000 0.978 246 Q CA 1.504 57.240 55.803 -0.112 0.000 0.844 246 Q CB -0.185 28.466 28.738 -0.144 0.000 0.898 246 Q HN 0.361 nan 8.270 nan 0.000 0.426 247 F N 0.717 120.513 119.950 -0.257 0.000 2.126 247 F HA -0.200 4.323 4.527 -0.008 0.000 0.299 247 F C 2.394 177.626 175.800 -0.947 0.000 1.096 247 F CA 0.963 58.706 58.000 -0.428 0.000 1.255 247 F CB -1.194 37.639 39.000 -0.278 0.000 0.997 247 F HN 0.072 nan 8.300 nan 0.000 0.479 248 A N 0.468 122.696 122.820 -0.987 0.000 1.858 248 A HA -0.144 4.172 4.320 -0.007 0.000 0.216 248 A C 2.338 179.527 177.584 -0.658 0.000 1.190 248 A CA 1.767 52.981 52.037 -1.372 0.000 0.617 248 A CB -1.154 17.463 19.000 -0.638 0.000 0.827 248 A HN 0.332 nan 8.150 nan 0.000 0.443 249 I N 0.139 120.514 120.570 -0.326 0.000 2.226 249 I HA -0.239 3.926 4.170 -0.007 0.000 0.245 249 I C 1.600 177.670 176.117 -0.079 0.000 1.100 249 I CA 1.154 62.378 61.300 -0.127 0.000 1.374 249 I CB -0.425 37.563 38.000 -0.020 0.000 1.057 249 I HN 0.271 nan 8.210 nan 0.000 0.413 250 N N 0.448 119.104 118.700 -0.073 0.000 2.550 250 N HA -0.088 4.648 4.740 -0.007 0.000 0.186 250 N C 1.873 177.381 175.510 -0.004 0.000 1.110 250 N CA 1.195 54.263 53.050 0.030 0.000 0.912 250 N CB -0.178 38.374 38.487 0.109 0.000 0.968 250 N HN 0.391 nan 8.380 nan 0.000 0.448 251 S N -0.898 114.739 115.700 -0.105 0.000 2.522 251 S HA -0.035 4.431 4.470 -0.007 0.000 0.227 251 S C 0.979 175.595 174.600 0.025 0.000 0.986 251 S CA 0.061 58.245 58.200 -0.026 0.000 0.929 251 S CB -0.513 62.675 63.200 -0.021 0.000 0.769 251 S HN 0.311 nan 8.310 nan 0.000 0.529 252 T N -1.013 113.544 114.554 0.004 0.000 2.907 252 T HA 0.424 4.770 4.350 -0.007 0.000 0.284 252 T C 0.641 175.347 174.700 0.010 0.000 1.004 252 T CA -0.695 61.419 62.100 0.024 0.000 1.063 252 T CB 1.745 70.626 68.868 0.022 0.000 0.992 252 T HN 0.250 nan 8.240 nan 0.000 0.483 253 E N 0.823 121.026 120.200 0.004 0.000 2.110 253 E HA -0.160 4.186 4.350 -0.007 0.000 0.193 253 E C 1.617 178.199 176.600 -0.030 0.000 0.988 253 E CA 0.690 57.080 56.400 -0.016 0.000 0.804 253 E CB 0.116 29.807 29.700 -0.014 0.000 0.745 253 E HN 0.453 nan 8.360 nan 0.000 0.458 254 R N 0.477 120.954 120.500 -0.040 0.000 2.313 254 R HA 0.028 4.364 4.340 -0.007 0.000 0.199 254 R C 0.184 176.457 176.300 -0.045 0.000 0.958 254 R CA 0.151 56.211 56.100 -0.068 0.000 1.047 254 R CB 0.139 30.359 30.300 -0.133 0.000 0.955 254 R HN 0.052 nan 8.270 nan 0.000 0.481 255 K N 0.968 121.367 120.400 -0.003 0.000 3.077 255 K HA -0.210 4.105 4.320 -0.007 0.000 0.264 255 K C -0.091 176.526 176.600 0.028 0.000 1.008 255 K CA 0.926 57.239 56.287 0.044 0.000 0.740 255 K CB -1.652 30.917 32.500 0.116 0.000 1.273 255 K HN 0.593 nan 8.250 nan 0.000 0.477 256 R N -1.385 119.115 120.500 0.001 0.000 2.710 256 R HA 0.757 5.092 4.340 -0.007 0.000 0.270 256 R C -0.884 175.497 176.300 0.136 0.000 1.021 256 R CA -1.168 54.956 56.100 0.039 0.000 0.889 256 R CB 1.803 32.032 30.300 -0.119 0.000 1.243 256 R HN 0.102 nan 8.270 nan 0.000 0.464 257 M N 1.859 121.628 119.600 0.282 0.000 2.373 257 M HA 0.212 4.688 4.480 -0.007 0.000 0.290 257 M C -1.049 175.419 176.300 0.280 0.000 1.143 257 M CA -0.391 55.081 55.300 0.288 0.000 0.949 257 M CB 2.767 35.439 32.600 0.120 0.000 1.756 257 M HN 0.972 nan 8.290 nan 0.000 0.494 258 T N 0.858 115.505 114.554 0.156 0.000 2.856 258 T HA 0.170 4.516 4.350 -0.007 0.000 0.306 258 T C 0.881 175.589 174.700 0.013 0.000 1.062 258 T CA -0.590 61.493 62.100 -0.029 0.000 1.083 258 T CB 0.881 69.653 68.868 -0.160 0.000 0.984 258 T HN 0.703 nan 8.240 nan 0.000 0.542 259 L N 1.477 122.699 121.223 -0.001 0.000 2.012 259 L HA -0.027 4.309 4.340 -0.007 0.000 0.210 259 L C 2.661 179.247 176.870 -0.474 0.000 1.073 259 L CA 1.870 56.569 54.840 -0.236 0.000 0.748 259 L CB -0.872 41.060 42.059 -0.212 0.000 0.891 259 L HN 0.805 nan 8.230 nan 0.000 0.431 260 K N -0.572 119.690 120.400 -0.232 0.000 2.044 260 K HA -0.206 4.109 4.320 -0.007 0.000 0.210 260 K C 1.799 178.420 176.600 0.035 0.000 1.049 260 K CA 1.788 58.042 56.287 -0.055 0.000 0.927 260 K CB -0.346 32.179 32.500 0.042 0.000 0.713 260 K HN 0.385 nan 8.250 nan 0.000 0.443 261 D N 0.680 121.104 120.400 0.041 0.000 2.178 261 D HA -0.110 4.526 4.640 -0.007 0.000 0.201 261 D C 1.804 178.216 176.300 0.186 0.000 0.980 261 D CA 0.902 54.982 54.000 0.134 0.000 0.842 261 D CB -0.113 40.767 40.800 0.134 0.000 0.948 261 D HN 0.210 nan 8.370 nan 0.000 0.472 262 I N 0.115 120.722 120.570 0.062 0.000 2.252 262 I HA -0.287 3.879 4.170 -0.007 0.000 0.245 262 I C 2.008 178.300 176.117 0.291 0.000 1.102 262 I CA 0.789 62.145 61.300 0.094 0.000 1.385 262 I CB -0.216 37.713 38.000 -0.119 0.000 1.064 262 I HN -0.014 nan 8.210 nan 0.000 0.414 263 Y N 1.146 121.578 120.300 0.219 0.000 2.097 263 Y HA -0.255 4.293 4.550 -0.004 0.000 0.282 263 Y C 2.958 179.112 175.900 0.423 0.000 1.152 263 Y CA 1.468 59.770 58.100 0.337 0.000 1.136 263 Y CB -1.703 36.841 38.460 0.140 0.000 0.975 263 Y HN 0.130 nan 8.280 nan 0.000 0.498 264 T N -0.699 114.139 114.554 0.473 0.000 2.720 264 T HA -0.271 4.075 4.350 -0.007 0.000 0.268 264 T C 1.610 176.527 174.700 0.362 0.000 1.037 264 T CA 1.621 63.931 62.100 0.350 0.000 1.144 264 T CB -0.744 68.280 68.868 0.260 0.000 0.864 264 T HN 0.596 nan 8.240 nan 0.000 0.444 265 W N 1.310 122.767 121.300 0.261 0.000 2.355 265 W HA -0.040 4.617 4.660 -0.005 0.000 0.309 265 W C 1.852 178.614 176.519 0.405 0.000 1.206 265 W CA 0.866 58.399 57.345 0.314 0.000 1.284 265 W CB -0.371 29.223 29.460 0.223 0.000 1.145 265 W HN 0.171 nan 8.180 nan 0.000 0.502 266 I N 0.516 121.530 120.570 0.740 0.000 2.179 266 I HA -0.308 3.858 4.170 -0.007 0.000 0.242 266 I C 2.312 178.657 176.117 0.381 0.000 1.088 266 I CA 1.837 63.533 61.300 0.660 0.000 1.357 266 I CB -0.692 37.647 38.000 0.565 0.000 1.051 266 I HN 0.031 nan 8.210 nan 0.000 0.409 267 E N 0.758 121.134 120.200 0.292 0.000 2.070 267 E HA -0.268 4.078 4.350 -0.007 0.000 0.197 267 E C 1.780 178.385 176.600 0.008 0.000 1.004 267 E CA 1.691 58.177 56.400 0.142 0.000 0.805 267 E CB -0.132 29.674 29.700 0.176 0.000 0.744 267 E HN 0.453 nan 8.360 nan 0.000 0.451 268 D N -0.429 119.931 120.400 -0.066 0.000 2.123 268 D HA -0.132 4.504 4.640 -0.007 0.000 0.196 268 D C 1.728 177.705 176.300 -0.538 0.000 0.992 268 D CA 1.344 55.159 54.000 -0.307 0.000 0.833 268 D CB -0.207 40.339 40.800 -0.424 0.000 0.954 268 D HN 0.337 nan 8.370 nan 0.000 0.455 269 H N -2.035 116.707 119.070 -0.546 0.000 2.547 269 H HA 0.228 4.780 4.556 -0.007 0.000 0.272 269 H C 0.020 174.863 175.328 -0.808 0.000 0.971 269 H CA 0.280 55.810 56.048 -0.865 0.000 1.245 269 H CB 0.286 29.120 29.762 -1.547 0.000 1.440 269 H HN 0.019 nan 8.280 nan 0.000 0.540 270 F N 0.180 120.193 119.950 0.105 0.000 2.550 270 F HA 0.290 4.813 4.527 -0.008 0.000 0.348 270 F C -1.960 173.920 175.800 0.133 0.000 1.219 270 F CA -2.248 55.866 58.000 0.190 0.000 1.203 270 F CB 1.724 40.973 39.000 0.414 0.000 1.436 270 F HN -0.071 nan 8.300 nan 0.000 0.541 271 P HA -0.270 nan 4.420 nan 0.000 0.220 271 P C 1.717 179.041 177.300 0.039 0.000 1.144 271 P CA 1.301 64.439 63.100 0.062 0.000 0.800 271 P CB -0.093 31.681 31.700 0.124 0.000 0.772 272 Y N -0.070 120.173 120.300 -0.095 0.000 2.139 272 Y HA -0.279 4.266 4.550 -0.007 0.000 0.282 272 Y C 1.817 177.431 175.900 -0.476 0.000 1.179 272 Y CA 1.761 59.678 58.100 -0.304 0.000 1.161 272 Y CB -1.094 37.070 38.460 -0.493 0.000 0.970 272 Y HN -0.115 nan 8.280 nan 0.000 0.511 273 F N 0.128 119.949 119.950 -0.216 0.000 2.407 273 F HA -0.012 4.512 4.527 -0.005 0.000 0.299 273 F C 2.381 177.857 175.800 -0.541 0.000 1.097 273 F CA 1.349 58.934 58.000 -0.692 0.000 1.422 273 F CB -0.244 38.091 39.000 -1.108 0.000 1.067 273 F HN -0.014 nan 8.300 nan 0.000 0.539 274 K N -0.936 119.320 120.400 -0.241 0.000 2.243 274 K HA -0.058 4.258 4.320 -0.007 0.000 0.201 274 K C 1.438 177.798 176.600 -0.399 0.000 1.051 274 K CA 1.109 57.208 56.287 -0.312 0.000 0.970 274 K CB 0.082 32.303 32.500 -0.465 0.000 0.755 274 K HN 0.230 nan 8.250 nan 0.000 0.465 275 H N -1.313 117.682 119.070 -0.125 0.000 3.091 275 H HA 0.234 4.786 4.556 -0.006 0.000 0.249 275 H C 1.525 176.741 175.328 -0.187 0.000 0.985 275 H CA 0.481 56.458 56.048 -0.118 0.000 1.177 275 H CB 0.847 30.553 29.762 -0.093 0.000 1.456 275 H HN 0.125 nan 8.280 nan 0.000 0.467 276 I N 0.168 120.579 120.570 -0.265 0.000 3.518 276 I HA 0.227 4.393 4.170 -0.007 0.000 0.260 276 I C 0.909 176.747 176.117 -0.465 0.000 1.148 276 I CA 0.007 61.078 61.300 -0.382 0.000 1.440 276 I CB -0.109 37.587 38.000 -0.508 0.000 1.485 276 I HN -0.057 nan 8.210 nan 0.000 0.456 277 A N 2.924 125.249 122.820 -0.825 0.000 2.598 277 A HA -0.049 4.266 4.320 -0.007 0.000 0.239 277 A C 0.261 177.837 177.584 -0.014 0.000 1.032 277 A CA 0.494 52.275 52.037 -0.428 0.000 0.760 277 A CB -0.343 18.437 19.000 -0.366 0.000 0.946 277 A HN 0.286 nan 8.150 nan 0.000 0.512 278 K N 3.116 123.568 120.400 0.088 0.000 2.440 278 K HA 0.066 4.382 4.320 -0.007 0.000 0.270 278 K C -1.512 175.245 176.600 0.261 0.000 0.980 278 K CA -0.782 55.588 56.287 0.139 0.000 0.953 278 K CB 0.093 32.660 32.500 0.112 0.000 0.925 278 K HN 0.434 nan 8.250 nan 0.000 0.497 279 P HA -0.200 nan 4.420 nan 0.000 0.217 279 P C 1.071 178.350 177.300 -0.036 0.000 1.148 279 P CA 1.394 64.536 63.100 0.070 0.000 0.834 279 P CB 0.000 31.699 31.700 -0.002 0.000 0.783 280 G N -0.430 108.391 108.800 0.035 0.000 2.586 280 G HA2 -0.211 3.744 3.960 -0.007 0.000 0.215 280 G HA3 -0.211 3.744 3.960 -0.007 0.000 0.215 280 G C 1.273 176.176 174.900 0.004 0.000 1.128 280 G CA 0.239 45.331 45.100 -0.014 0.000 0.774 280 G HN 0.409 nan 8.290 nan 0.000 0.543 281 W N 1.167 122.493 121.300 0.042 0.000 2.374 281 W HA 0.009 4.665 4.660 -0.007 0.000 0.288 281 W C 1.523 177.955 176.519 -0.144 0.000 1.218 281 W CA 0.897 58.279 57.345 0.062 0.000 1.245 281 W CB -0.553 29.129 29.460 0.370 0.000 1.126 281 W HN 0.204 nan 8.180 nan 0.000 0.545 282 K N 0.698 120.500 120.400 -0.996 0.000 2.097 282 K HA -0.195 4.121 4.320 -0.007 0.000 0.205 282 K C 2.021 178.377 176.600 -0.407 0.000 1.050 282 K CA 1.454 57.128 56.287 -1.022 0.000 0.938 282 K CB -0.486 31.186 32.500 -1.379 0.000 0.718 282 K HN -0.027 nan 8.250 nan 0.000 0.442 283 N N 1.087 119.603 118.700 -0.307 0.000 2.104 283 N HA -0.144 4.592 4.740 -0.007 0.000 0.190 283 N C 1.492 176.908 175.510 -0.158 0.000 1.024 283 N CA 1.657 54.607 53.050 -0.168 0.000 0.853 283 N CB -0.158 38.253 38.487 -0.126 0.000 1.008 283 N HN -0.039 nan 8.380 nan 0.000 0.424 284 S N 0.385 115.940 115.700 -0.241 0.000 2.383 284 S HA 0.016 4.481 4.470 -0.007 0.000 0.227 284 S C 1.946 176.316 174.600 -0.384 0.000 1.026 284 S CA 0.393 58.393 58.200 -0.333 0.000 0.981 284 S CB -0.022 62.839 63.200 -0.565 0.000 0.818 284 S HN 0.299 nan 8.310 nan 0.000 0.472 285 I N 1.995 122.322 120.570 -0.405 0.000 2.179 285 I HA -0.147 4.019 4.170 -0.007 0.000 0.242 285 I C 2.417 178.383 176.117 -0.252 0.000 1.088 285 I CA 1.484 62.621 61.300 -0.273 0.000 1.357 285 I CB -1.033 36.902 38.000 -0.109 0.000 1.051 285 I HN 0.298 nan 8.210 nan 0.000 0.409 286 R N -0.538 119.852 120.500 -0.183 0.000 2.075 286 R HA -0.203 4.133 4.340 -0.007 0.000 0.232 286 R C 2.311 178.525 176.300 -0.143 0.000 1.126 286 R CA 1.384 57.371 56.100 -0.188 0.000 0.963 286 R CB -0.709 29.545 30.300 -0.076 0.000 0.858 286 R HN 0.444 nan 8.270 nan 0.000 0.435 287 H N 1.367 120.342 119.070 -0.158 0.000 2.319 287 H HA -0.093 4.460 4.556 -0.006 0.000 0.297 287 H C 1.826 177.091 175.328 -0.106 0.000 1.097 287 H CA 2.014 57.994 56.048 -0.113 0.000 1.285 287 H CB -0.130 29.575 29.762 -0.096 0.000 1.368 287 H HN 0.150 nan 8.280 nan 0.000 0.495 288 N N 0.020 118.668 118.700 -0.088 0.000 2.120 288 N HA -0.138 4.598 4.740 -0.007 0.000 0.188 288 N C 2.108 177.637 175.510 0.031 0.000 1.024 288 N CA 1.330 54.391 53.050 0.019 0.000 0.852 288 N CB -0.085 38.521 38.487 0.199 0.000 1.003 288 N HN 0.370 nan 8.380 nan 0.000 0.424 289 L N 0.739 121.791 121.223 -0.285 0.000 2.013 289 L HA -0.185 4.151 4.340 -0.007 0.000 0.212 289 L C 2.413 179.136 176.870 -0.244 0.000 1.073 289 L CA 1.120 55.620 54.840 -0.568 0.000 0.753 289 L CB -0.406 40.784 42.059 -1.449 0.000 0.890 289 L HN 0.090 nan 8.230 nan 0.000 0.432 290 S N -0.437 115.153 115.700 -0.183 0.000 2.387 290 S HA -0.104 4.362 4.470 -0.007 0.000 0.226 290 S C 1.762 176.307 174.600 -0.092 0.000 1.026 290 S CA 0.768 58.951 58.200 -0.029 0.000 0.972 290 S CB -0.186 62.995 63.200 -0.032 0.000 0.814 290 S HN 0.217 nan 8.310 nan 0.000 0.477 291 L N 1.981 123.040 121.223 -0.272 0.000 2.027 291 L HA 0.003 4.339 4.340 -0.007 0.000 0.206 291 L C 0.399 177.070 176.870 -0.331 0.000 1.074 291 L CA 1.714 56.307 54.840 -0.412 0.000 0.745 291 L CB -0.548 41.057 42.059 -0.756 0.000 0.898 291 L HN 0.290 nan 8.230 nan 0.000 0.433 292 H N 0.669 119.720 119.070 -0.032 0.000 2.604 292 H HA 0.122 4.673 4.556 -0.008 0.000 0.306 292 H C 0.283 175.563 175.328 -0.080 0.000 1.075 292 H CA -0.237 55.759 56.048 -0.087 0.000 1.357 292 H CB 1.076 30.731 29.762 -0.179 0.000 1.426 292 H HN 0.208 nan 8.280 nan 0.000 0.470 293 D N 3.029 123.442 120.400 0.022 0.000 2.310 293 D HA -0.121 4.514 4.640 -0.007 0.000 0.212 293 D C 2.174 178.476 176.300 0.004 0.000 0.965 293 D CA 0.713 54.730 54.000 0.030 0.000 0.879 293 D CB 0.097 40.903 40.800 0.010 0.000 0.921 293 D HN 0.673 nan 8.370 nan 0.000 0.510 294 M N -1.620 117.879 119.600 -0.169 0.000 2.374 294 M HA -0.020 4.456 4.480 -0.007 0.000 0.264 294 M C 0.170 176.371 176.300 -0.166 0.000 1.067 294 M CA 1.021 56.168 55.300 -0.256 0.000 1.103 294 M CB -0.438 31.856 32.600 -0.510 0.000 1.402 294 M HN -0.249 nan 8.290 nan 0.000 0.444 295 F N 2.037 122.075 119.950 0.146 0.000 2.390 295 F HA 0.520 5.042 4.527 -0.009 0.000 0.361 295 F C -0.552 175.474 175.800 0.377 0.000 1.124 295 F CA -1.144 56.990 58.000 0.223 0.000 1.149 295 F CB 0.912 39.969 39.000 0.097 0.000 1.160 295 F HN -0.256 nan 8.300 nan 0.000 0.501 296 V N 4.424 124.642 119.914 0.506 0.000 2.495 296 V HA 0.401 4.517 4.120 -0.007 0.000 0.298 296 V C -0.051 176.098 176.094 0.090 0.000 1.031 296 V CA -1.033 61.429 62.300 0.269 0.000 0.871 296 V CB 1.816 33.704 31.823 0.108 0.000 0.988 296 V HN 0.663 nan 8.190 nan 0.000 0.432 297 R N 3.149 123.506 120.500 -0.238 0.000 2.308 297 R HA 0.413 4.749 4.340 -0.007 0.000 0.305 297 R C -0.430 175.684 176.300 -0.311 0.000 1.053 297 R CA -0.225 55.475 56.100 -0.665 0.000 0.957 297 R CB 0.713 30.421 30.300 -0.986 0.000 1.022 297 R HN 0.760 nan 8.270 nan 0.000 0.461 298 E N 2.812 122.871 120.200 -0.236 0.000 2.185 298 E HA 0.148 4.494 4.350 -0.007 0.000 0.261 298 E C -0.883 175.689 176.600 -0.046 0.000 0.879 298 E CA -0.662 55.681 56.400 -0.095 0.000 0.756 298 E CB 2.011 31.694 29.700 -0.028 0.000 1.152 298 E HN 0.643 nan 8.360 nan 0.000 0.416 299 T N -0.055 114.463 114.554 -0.061 0.000 2.845 299 T HA 0.273 4.619 4.350 -0.007 0.000 0.288 299 T C 0.514 175.229 174.700 0.025 0.000 0.980 299 T CA -0.752 61.325 62.100 -0.037 0.000 1.071 299 T CB 1.674 70.499 68.868 -0.072 0.000 0.941 299 T HN 0.196 nan 8.240 nan 0.000 0.487 300 S N 1.272 117.016 115.700 0.074 0.000 2.584 300 S HA 0.393 4.859 4.470 -0.007 0.000 0.270 300 S C 1.820 176.443 174.600 0.039 0.000 1.346 300 S CA -0.208 58.055 58.200 0.105 0.000 1.018 300 S CB -0.097 63.207 63.200 0.174 0.000 0.899 300 S HN 1.014 nan 8.310 nan 0.000 0.542 301 A N 3.844 126.682 122.820 0.031 0.000 2.139 301 A HA -0.147 4.169 4.320 -0.007 0.000 0.221 301 A C 1.831 179.420 177.584 0.009 0.000 1.159 301 A CA 1.699 53.743 52.037 0.011 0.000 0.662 301 A CB -0.739 18.265 19.000 0.006 0.000 0.796 301 A HN 0.885 nan 8.150 nan 0.000 0.463 302 N N 0.052 118.761 118.700 0.016 0.000 2.106 302 N HA 0.033 4.769 4.740 -0.007 0.000 0.188 302 N C 1.192 176.700 175.510 -0.002 0.000 1.029 302 N CA 1.232 54.287 53.050 0.008 0.000 0.848 302 N CB -0.744 37.750 38.487 0.012 0.000 1.007 302 N HN 0.886 nan 8.380 nan 0.000 0.423 303 G N 1.028 109.823 108.800 -0.008 0.000 2.643 303 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.280 303 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.280 303 G C -0.649 174.239 174.900 -0.021 0.000 1.120 303 G CA -0.243 44.848 45.100 -0.016 0.000 1.165 303 G HN 0.350 nan 8.290 nan 0.000 0.540 304 K N -0.731 119.651 120.400 -0.030 0.000 2.546 304 K HA 0.654 4.970 4.320 -0.007 0.000 0.264 304 K C -0.740 175.823 176.600 -0.063 0.000 0.937 304 K CA -0.959 55.304 56.287 -0.040 0.000 0.833 304 K CB 3.065 35.534 32.500 -0.052 0.000 1.378 304 K HN 0.231 nan 8.250 nan 0.000 0.432 305 V N 1.327 121.196 119.914 -0.074 0.000 2.656 305 V HA 0.476 4.592 4.120 -0.007 0.000 0.307 305 V C -0.613 175.338 176.094 -0.239 0.000 1.051 305 V CA -0.766 61.432 62.300 -0.170 0.000 0.893 305 V CB 1.808 33.529 31.823 -0.170 0.000 0.999 305 V HN 0.880 nan 8.190 nan 0.000 0.426 306 S N 4.258 119.732 115.700 -0.377 0.000 2.500 306 S HA 0.842 5.307 4.470 -0.007 0.000 0.301 306 S C -1.193 173.088 174.600 -0.532 0.000 1.092 306 S CA -0.460 57.531 58.200 -0.348 0.000 1.030 306 S CB 1.155 64.177 63.200 -0.297 0.000 1.031 306 S HN 0.347 nan 8.310 nan 0.000 0.483 307 F N 1.306 121.120 119.950 -0.226 0.000 2.507 307 F HA 0.614 5.130 4.527 -0.019 0.000 0.327 307 F C -0.381 175.239 175.800 -0.299 0.000 1.068 307 F CA -0.985 56.915 58.000 -0.167 0.000 0.965 307 F CB 1.266 40.220 39.000 -0.076 0.000 1.192 307 F HN 0.590 nan 8.300 nan 0.000 0.476 308 W N 1.250 122.624 121.300 0.124 0.000 2.390 308 W HA 0.559 5.223 4.660 0.006 0.000 0.312 308 W C -0.033 176.534 176.519 0.080 0.000 1.123 308 W CA -0.322 57.056 57.345 0.055 0.000 1.202 308 W CB 1.741 31.166 29.460 -0.058 0.000 1.251 308 W HN 0.491 nan 8.180 nan 0.000 0.511 309 T N 0.120 114.872 114.554 0.331 0.000 2.907 309 T HA 0.721 5.067 4.350 -0.007 0.000 0.290 309 T C -0.803 174.077 174.700 0.300 0.000 1.066 309 T CA -0.923 61.311 62.100 0.224 0.000 1.012 309 T CB 1.373 70.308 68.868 0.110 0.000 1.184 309 T HN 0.244 nan 8.240 nan 0.000 0.522 310 I N 2.101 122.799 120.570 0.212 0.000 2.359 310 I HA 0.247 4.413 4.170 -0.007 0.000 0.294 310 I C 0.702 176.893 176.117 0.123 0.000 0.987 310 I CA -1.048 60.365 61.300 0.188 0.000 1.225 310 I CB 0.989 39.050 38.000 0.102 0.000 1.366 310 I HN 0.746 nan 8.210 nan 0.000 0.466 311 H N 8.844 127.922 119.070 0.012 0.000 3.195 311 H HA -0.046 4.509 4.556 -0.002 0.000 0.302 311 H C -1.811 173.492 175.328 -0.041 0.000 0.950 311 H CA -0.774 55.264 56.048 -0.016 0.000 1.398 311 H CB 1.011 30.745 29.762 -0.045 0.000 1.377 311 H HN 0.365 nan 8.280 nan 0.000 0.572 312 P HA -0.122 nan 4.420 nan 0.000 0.217 312 P C 1.146 178.534 177.300 0.146 0.000 1.148 312 P CA 1.563 64.716 63.100 0.088 0.000 0.828 312 P CB 0.301 32.004 31.700 0.005 0.000 0.783 313 S N -1.684 114.212 115.700 0.328 0.000 2.558 313 S HA 0.205 4.671 4.470 -0.007 0.000 0.217 313 S C 1.738 176.306 174.600 -0.055 0.000 0.975 313 S CA 0.580 58.837 58.200 0.096 0.000 0.912 313 S CB -0.273 62.966 63.200 0.066 0.000 0.776 313 S HN 0.141 nan 8.310 nan 0.000 0.526 314 A N 1.440 124.224 122.820 -0.060 0.000 2.115 314 A HA 0.219 4.535 4.320 -0.007 0.000 0.211 314 A C 0.887 178.354 177.584 -0.194 0.000 1.169 314 A CA -0.045 51.895 52.037 -0.161 0.000 0.787 314 A CB -0.104 18.785 19.000 -0.186 0.000 0.858 314 A HN 0.342 nan 8.150 nan 0.000 0.474 315 N N 1.089 119.643 118.700 -0.243 0.000 2.416 315 N HA 0.107 4.843 4.740 -0.007 0.000 0.265 315 N C 0.638 175.773 175.510 -0.625 0.000 1.195 315 N CA 0.047 52.816 53.050 -0.467 0.000 0.943 315 N CB 0.454 38.550 38.487 -0.650 0.000 1.115 315 N HN 0.339 nan 8.380 nan 0.000 0.481 316 R N 3.039 123.299 120.500 -0.399 0.000 2.297 316 R HA 0.029 4.365 4.340 -0.007 0.000 0.197 316 R C -0.127 176.097 176.300 -0.127 0.000 0.943 316 R CA -0.002 55.962 56.100 -0.226 0.000 1.038 316 R CB -0.052 30.188 30.300 -0.099 0.000 0.957 316 R HN 0.653 nan 8.270 nan 0.000 0.484 317 Y N 0.279 120.592 120.300 0.020 0.000 3.589 317 Y HA -0.229 4.315 4.550 -0.009 0.000 0.218 317 Y C -0.254 175.678 175.900 0.053 0.000 1.234 317 Y CA -0.399 57.719 58.100 0.030 0.000 1.576 317 Y CB -2.101 36.372 38.460 0.022 0.000 1.487 317 Y HN 0.132 nan 8.280 nan 0.000 0.616 318 L N 1.861 123.165 121.223 0.136 0.000 2.698 318 L HA 0.056 4.392 4.340 -0.007 0.000 0.272 318 L C 1.013 178.058 176.870 0.292 0.000 1.154 318 L CA 0.812 55.773 54.840 0.200 0.000 0.964 318 L CB -0.023 42.134 42.059 0.162 0.000 1.272 318 L HN 0.348 nan 8.230 nan 0.000 0.483 319 T N -0.326 114.353 114.554 0.209 0.000 2.945 319 T HA 0.284 4.630 4.350 -0.007 0.000 0.286 319 T C 0.796 175.412 174.700 -0.140 0.000 1.025 319 T CA -0.968 61.199 62.100 0.113 0.000 1.039 319 T CB 2.087 70.992 68.868 0.061 0.000 1.068 319 T HN 0.362 nan 8.240 nan 0.000 0.497 320 L N 0.586 121.567 121.223 -0.403 0.000 2.187 320 L HA 0.093 4.429 4.340 -0.007 0.000 0.213 320 L C 0.273 176.956 176.870 -0.312 0.000 1.100 320 L CA 1.670 56.070 54.840 -0.733 0.000 0.765 320 L CB -0.929 40.860 42.059 -0.449 0.000 0.904 320 L HN 0.682 nan 8.230 nan 0.000 0.437 321 D N 0.000 120.318 120.400 -0.136 0.000 6.856 321 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 321 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 321 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683