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 1p3k_1_F DATA FIRST_RESID 222 DATA SEQUENCE LRDNIQGITK PAIRRLARRG GVKRISGLIY EETRGVLKVF LENVIRDAVT DATA SEQUENCE YTEHAKRKTV TAMDVVYALK RQGRTLYGFG G 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 222 L HA 0.000 nan 4.340 nan 0.000 0.249 222 L C 0.000 176.874 176.870 0.006 0.000 1.165 222 L CA 0.000 54.844 54.840 0.006 0.000 0.813 222 L CB 0.000 42.063 42.059 0.007 0.000 0.961 223 R N 1.298 121.802 120.500 0.007 0.000 2.634 223 R HA 0.417 4.757 4.340 0.000 0.000 0.263 223 R C -0.769 175.536 176.300 0.008 0.000 1.060 223 R CA -0.917 55.187 56.100 0.007 0.000 0.898 223 R CB 1.653 31.957 30.300 0.006 0.000 1.253 223 R HN 0.565 nan 8.270 nan 0.000 0.461 224 D N 0.680 121.085 120.400 0.009 0.000 2.860 224 D HA -0.200 4.440 4.640 0.000 0.000 0.229 224 D C 0.407 176.713 176.300 0.010 0.000 1.169 224 D CA 0.904 54.910 54.000 0.010 0.000 0.737 224 D CB -0.439 40.365 40.800 0.008 0.000 1.080 224 D HN 0.498 nan 8.370 nan 0.000 0.424 225 N N -0.381 118.325 118.700 0.011 0.000 2.453 225 N HA -0.107 4.633 4.740 0.000 0.000 0.183 225 N C 1.870 177.389 175.510 0.015 0.000 1.041 225 N CA 0.449 53.507 53.050 0.012 0.000 0.900 225 N CB -0.011 38.483 38.487 0.013 0.000 0.961 225 N HN 0.455 nan 8.380 nan 0.000 0.443 226 I N 1.705 122.286 120.570 0.018 0.000 2.454 226 I HA -0.200 3.970 4.170 0.000 0.000 0.254 226 I C 1.644 177.773 176.117 0.021 0.000 1.156 226 I CA 1.216 62.530 61.300 0.023 0.000 1.433 226 I CB -0.019 37.996 38.000 0.026 0.000 1.082 226 I HN -0.025 nan 8.210 nan 0.000 0.432 227 Q N 0.135 119.944 119.800 0.016 0.000 2.515 227 Q HA 0.087 4.427 4.340 0.000 0.000 0.212 227 Q C 1.929 177.932 176.000 0.006 0.000 0.970 227 Q CA 0.893 56.703 55.803 0.011 0.000 0.941 227 Q CB -0.400 28.342 28.738 0.006 0.000 0.998 227 Q HN 0.616 nan 8.270 nan 0.000 0.518 228 G N -0.216 108.589 108.800 0.009 0.000 2.880 228 G HA2 0.028 3.988 3.960 0.000 0.000 0.209 228 G HA3 0.028 3.988 3.960 0.000 0.000 0.209 228 G C 0.569 175.473 174.900 0.007 0.000 1.157 228 G CA -0.180 44.924 45.100 0.006 0.000 0.779 228 G HN 0.135 nan 8.290 nan 0.000 0.539 229 I N 3.297 123.874 120.570 0.013 0.000 2.256 229 I HA 0.175 4.345 4.170 0.000 0.000 0.294 229 I C 1.120 177.245 176.117 0.014 0.000 1.127 229 I CA -0.920 60.391 61.300 0.018 0.000 1.247 229 I CB -0.554 37.462 38.000 0.028 0.000 1.460 229 I HN -0.002 nan 8.210 nan 0.000 0.511 230 T N 1.926 116.479 114.554 -0.002 0.000 2.813 230 T HA 0.142 4.493 4.350 0.000 0.000 0.297 230 T C 1.311 175.985 174.700 -0.044 0.000 1.036 230 T CA -0.332 61.751 62.100 -0.028 0.000 1.044 230 T CB 1.586 70.431 68.868 -0.037 0.000 0.993 230 T HN 0.621 nan 8.240 nan 0.000 0.535 231 K N 0.982 121.298 120.400 -0.140 0.000 2.032 231 K HA -0.054 4.266 4.320 0.000 0.000 0.209 231 K C -0.801 175.708 176.600 -0.151 0.000 1.048 231 K CA 1.367 57.463 56.287 -0.318 0.000 0.927 231 K CB -1.227 30.916 32.500 -0.595 0.000 0.712 231 K HN 0.455 nan 8.250 nan 0.000 0.441 232 P HA -0.144 nan 4.420 nan 0.000 0.215 232 P C 0.868 178.168 177.300 -0.001 0.000 1.153 232 P CA 1.883 64.957 63.100 -0.043 0.000 0.853 232 P CB -0.023 31.652 31.700 -0.041 0.000 0.788 233 A N -0.751 122.070 122.820 0.001 0.000 1.897 233 A HA -0.133 4.187 4.320 0.000 0.000 0.215 233 A C 2.159 179.767 177.584 0.040 0.000 1.181 233 A CA 1.270 53.317 52.037 0.016 0.000 0.620 233 A CB -1.585 17.421 19.000 0.011 0.000 0.821 233 A HN 0.104 nan 8.150 nan 0.000 0.443 234 I N -0.886 119.727 120.570 0.072 0.000 2.567 234 I HA -0.217 3.953 4.170 0.000 0.000 0.257 234 I C 2.630 178.823 176.117 0.126 0.000 1.184 234 I CA 1.368 62.736 61.300 0.113 0.000 1.451 234 I CB -0.234 37.897 38.000 0.218 0.000 1.089 234 I HN 0.370 nan 8.210 nan 0.000 0.441 235 R N 1.068 121.653 120.500 0.143 0.000 2.093 235 R HA -0.050 4.290 4.340 0.000 0.000 0.224 235 R C 2.421 178.759 176.300 0.063 0.000 1.101 235 R CA 0.837 57.017 56.100 0.134 0.000 0.979 235 R CB -0.008 30.373 30.300 0.134 0.000 0.877 235 R HN 0.219 nan 8.270 nan 0.000 0.441 236 R N 0.271 120.797 120.500 0.042 0.000 2.096 236 R HA -0.101 4.239 4.340 0.000 0.000 0.235 236 R C 2.295 178.604 176.300 0.015 0.000 1.127 236 R CA 1.381 57.495 56.100 0.023 0.000 0.968 236 R CB -0.265 30.044 30.300 0.015 0.000 0.861 236 R HN 0.257 nan 8.270 nan 0.000 0.440 237 L N -0.253 120.979 121.223 0.015 0.000 2.056 237 L HA -0.090 4.250 4.340 0.000 0.000 0.207 237 L C 2.620 179.486 176.870 -0.006 0.000 1.078 237 L CA 1.110 55.950 54.840 -0.002 0.000 0.749 237 L CB -0.485 41.568 42.059 -0.010 0.000 0.901 237 L HN 0.192 nan 8.230 nan 0.000 0.433 238 A N -0.330 122.492 122.820 0.003 0.000 2.019 238 A HA -0.166 4.154 4.320 0.000 0.000 0.219 238 A C 2.367 179.948 177.584 -0.005 0.000 1.164 238 A CA 1.193 53.225 52.037 -0.008 0.000 0.644 238 A CB -0.343 18.653 19.000 -0.008 0.000 0.805 238 A HN 0.224 nan 8.150 nan 0.000 0.449 239 R N -0.498 120.005 120.500 0.004 0.000 2.066 239 R HA -0.077 4.264 4.340 0.000 0.000 0.232 239 R C 2.281 178.580 176.300 -0.002 0.000 1.131 239 R CA 1.635 57.737 56.100 0.003 0.000 0.955 239 R CB -0.701 29.604 30.300 0.009 0.000 0.851 239 R HN 0.677 nan 8.270 nan 0.000 0.432 240 R N 0.169 120.667 120.500 -0.004 0.000 2.148 240 R HA -0.055 4.286 4.340 0.000 0.000 0.227 240 R C 1.867 178.160 176.300 -0.012 0.000 1.103 240 R CA 1.441 57.537 56.100 -0.007 0.000 0.983 240 R CB -0.373 29.921 30.300 -0.009 0.000 0.874 240 R HN 0.272 nan 8.270 nan 0.000 0.451 241 G N -1.210 107.581 108.800 -0.015 0.000 2.848 241 G HA2 0.100 4.060 3.960 0.000 0.000 0.208 241 G HA3 0.100 4.060 3.960 0.000 0.000 0.208 241 G C 0.859 175.750 174.900 -0.016 0.000 1.152 241 G CA 0.388 45.476 45.100 -0.020 0.000 0.789 241 G HN 0.546 nan 8.290 nan 0.000 0.531 242 G N -1.220 107.573 108.800 -0.012 0.000 2.176 242 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 242 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 242 G C 0.314 175.208 174.900 -0.010 0.000 0.979 242 G CA 0.108 45.202 45.100 -0.010 0.000 0.641 242 G HN 0.712 nan 8.290 nan 0.000 0.530 243 V N 1.323 121.230 119.914 -0.012 0.000 2.479 243 V HA 0.266 4.386 4.120 0.000 0.000 0.281 243 V C 1.626 177.716 176.094 -0.006 0.000 1.031 243 V CA 1.232 63.524 62.300 -0.013 0.000 1.038 243 V CB 1.413 33.224 31.823 -0.021 0.000 0.981 243 V HN 0.449 nan 8.190 nan 0.000 0.478 244 K N 4.244 124.640 120.400 -0.006 0.000 2.063 244 K HA 0.128 4.448 4.320 0.000 0.000 0.204 244 K C 1.100 177.701 176.600 0.002 0.000 1.039 244 K CA 0.365 56.651 56.287 -0.001 0.000 0.957 244 K CB 0.287 32.785 32.500 -0.002 0.000 0.764 244 K HN 0.565 nan 8.250 nan 0.000 0.447 245 R N 0.511 121.009 120.500 -0.003 0.000 2.664 245 R HA 0.463 4.803 4.340 0.000 0.000 0.286 245 R C -1.174 175.117 176.300 -0.014 0.000 0.967 245 R CA -0.435 55.665 56.100 -0.001 0.000 0.933 245 R CB 1.214 31.513 30.300 -0.001 0.000 1.146 245 R HN 0.109 nan 8.270 nan 0.000 0.468 246 I N 2.379 122.943 120.570 -0.010 0.000 2.439 246 I HA 0.178 4.348 4.170 0.000 0.000 0.285 246 I C 0.046 176.127 176.117 -0.060 0.000 1.021 246 I CA -0.662 60.604 61.300 -0.057 0.000 1.091 246 I CB 1.970 39.928 38.000 -0.070 0.000 1.242 246 I HN 0.630 nan 8.210 nan 0.000 0.439 247 S N 3.923 119.571 115.700 -0.088 0.000 2.580 247 S HA 0.139 4.609 4.470 0.000 0.000 0.266 247 S C 1.477 176.024 174.600 -0.089 0.000 1.354 247 S CA 0.467 58.628 58.200 -0.065 0.000 1.008 247 S CB 1.273 64.434 63.200 -0.066 0.000 0.898 247 S HN 0.828 nan 8.310 nan 0.000 0.555 248 G N 1.594 110.392 108.800 -0.004 0.000 2.422 248 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 248 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 248 G C 1.161 176.085 174.900 0.041 0.000 1.140 248 G CA 0.493 45.637 45.100 0.075 0.000 0.775 248 G HN 0.692 nan 8.290 nan 0.000 0.545 249 L N 0.835 122.040 121.223 -0.029 0.000 2.599 249 L HA 0.147 4.488 4.340 0.000 0.000 0.230 249 L C 2.251 179.062 176.870 -0.099 0.000 1.141 249 L CA -0.395 54.428 54.840 -0.028 0.000 0.877 249 L CB -0.094 41.952 42.059 -0.021 0.000 1.009 249 L HN 0.094 nan 8.230 nan 0.000 0.447 250 I N -0.448 119.966 120.570 -0.260 0.000 2.286 250 I HA -0.280 3.890 4.170 0.000 0.000 0.248 250 I C 2.366 178.296 176.117 -0.311 0.000 1.115 250 I CA 1.823 62.919 61.300 -0.341 0.000 1.392 250 I CB -0.848 36.855 38.000 -0.496 0.000 1.065 250 I HN 0.268 nan 8.210 nan 0.000 0.418 251 Y N 1.009 121.307 120.300 -0.004 0.000 2.181 251 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 251 Y C 2.598 178.496 175.900 -0.002 0.000 1.146 251 Y CA 0.953 59.050 58.100 -0.004 0.000 1.164 251 Y CB -0.406 38.052 38.460 -0.004 0.000 0.982 251 Y HN 0.133 nan 8.280 nan 0.000 0.515 252 E N 0.136 120.408 120.200 0.120 0.000 2.158 252 E HA -0.151 4.199 4.350 0.000 0.000 0.191 252 E C 2.000 178.619 176.600 0.032 0.000 0.982 252 E CA 0.830 57.273 56.400 0.071 0.000 0.823 252 E CB -0.099 29.637 29.700 0.059 0.000 0.766 252 E HN 0.445 nan 8.360 nan 0.000 0.468 253 E N 0.450 120.651 120.200 0.002 0.000 2.110 253 E HA -0.103 4.247 4.350 0.000 0.000 0.193 253 E C 1.812 178.407 176.600 -0.008 0.000 0.988 253 E CA 1.564 57.957 56.400 -0.012 0.000 0.804 253 E CB -0.158 29.519 29.700 -0.037 0.000 0.745 253 E HN 0.066 nan 8.360 nan 0.000 0.458 254 T N 0.300 114.846 114.554 -0.012 0.000 2.812 254 T HA -0.037 4.313 4.350 0.000 0.000 0.264 254 T C 1.769 176.479 174.700 0.018 0.000 1.042 254 T CA 1.084 63.180 62.100 -0.006 0.000 1.140 254 T CB -0.137 68.725 68.868 -0.011 0.000 0.870 254 T HN 0.165 nan 8.240 nan 0.000 0.445 255 R N 0.606 121.128 120.500 0.036 0.000 2.073 255 R HA -0.048 4.293 4.340 0.000 0.000 0.234 255 R C 2.888 179.209 176.300 0.036 0.000 1.134 255 R CA 1.443 57.567 56.100 0.040 0.000 0.952 255 R CB -0.862 29.467 30.300 0.048 0.000 0.850 255 R HN 0.433 nan 8.270 nan 0.000 0.433 256 G N 0.554 109.373 108.800 0.031 0.000 2.440 256 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 256 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 256 G C 1.491 176.413 174.900 0.038 0.000 1.154 256 G CA 0.697 45.816 45.100 0.031 0.000 0.767 256 G HN 0.138 nan 8.290 nan 0.000 0.552 257 V N 0.624 120.557 119.914 0.033 0.000 2.307 257 V HA -0.098 4.022 4.120 0.000 0.000 0.245 257 V C 2.658 178.798 176.094 0.075 0.000 1.045 257 V CA 1.559 63.885 62.300 0.044 0.000 1.024 257 V CB -0.349 31.485 31.823 0.018 0.000 0.651 257 V HN 0.371 nan 8.190 nan 0.000 0.449 258 L N 0.743 121.997 121.223 0.053 0.000 2.042 258 L HA -0.190 4.150 4.340 0.000 0.000 0.210 258 L C 2.363 179.317 176.870 0.140 0.000 1.076 258 L CA 2.326 57.213 54.840 0.077 0.000 0.749 258 L CB -0.856 41.225 42.059 0.036 0.000 0.893 258 L HN 0.267 nan 8.230 nan 0.000 0.432 259 K N -0.834 119.621 120.400 0.092 0.000 2.063 259 K HA -0.137 4.183 4.320 0.000 0.000 0.208 259 K C 1.819 178.468 176.600 0.082 0.000 1.048 259 K CA 2.145 58.478 56.287 0.077 0.000 0.928 259 K CB -0.507 32.023 32.500 0.050 0.000 0.713 259 K HN 0.295 nan 8.250 nan 0.000 0.442 260 V N 0.587 120.555 119.914 0.089 0.000 2.453 260 V HA -0.141 3.980 4.120 0.000 0.000 0.247 260 V C 2.001 178.146 176.094 0.085 0.000 1.048 260 V CA 1.694 64.036 62.300 0.070 0.000 1.049 260 V CB -0.637 31.226 31.823 0.067 0.000 0.672 260 V HN 0.316 nan 8.190 nan 0.000 0.457 261 F N 0.603 120.553 119.950 0.001 0.000 2.075 261 F HA -0.186 4.341 4.527 0.000 0.000 0.297 261 F C 2.087 177.886 175.800 -0.001 0.000 1.113 261 F CA 1.799 59.799 58.000 -0.000 0.000 1.218 261 F CB -0.247 38.752 39.000 -0.002 0.000 0.984 261 F HN 0.004 nan 8.300 nan 0.000 0.472 262 L N 0.094 121.414 121.223 0.162 0.000 2.083 262 L HA -0.223 4.117 4.340 0.000 0.000 0.209 262 L C 2.366 179.203 176.870 -0.054 0.000 1.083 262 L CA 1.723 56.586 54.840 0.038 0.000 0.752 262 L CB -0.749 41.377 42.059 0.111 0.000 0.899 262 L HN 0.235 nan 8.230 nan 0.000 0.433 263 E N -0.147 120.037 120.200 -0.027 0.000 2.110 263 E HA -0.199 4.151 4.350 0.000 0.000 0.193 263 E C 1.889 178.444 176.600 -0.075 0.000 0.988 263 E CA 1.166 57.544 56.400 -0.036 0.000 0.804 263 E CB -0.093 29.598 29.700 -0.015 0.000 0.745 263 E HN 0.488 nan 8.360 nan 0.000 0.458 264 N N 0.336 118.964 118.700 -0.120 0.000 2.106 264 N HA -0.107 4.633 4.740 0.000 0.000 0.188 264 N C 1.965 177.366 175.510 -0.183 0.000 1.029 264 N CA 0.951 53.915 53.050 -0.144 0.000 0.848 264 N CB -0.321 38.072 38.487 -0.157 0.000 1.007 264 N HN 0.019 nan 8.380 nan 0.000 0.423 265 V N 1.450 121.184 119.914 -0.300 0.000 2.358 265 V HA -0.089 4.031 4.120 0.000 0.000 0.246 265 V C 2.235 178.261 176.094 -0.113 0.000 1.047 265 V CA 1.042 63.192 62.300 -0.249 0.000 1.035 265 V CB -0.399 31.191 31.823 -0.389 0.000 0.658 265 V HN 0.193 nan 8.190 nan 0.000 0.452 266 I N -0.139 120.376 120.570 -0.093 0.000 2.315 266 I HA -0.208 3.962 4.170 0.000 0.000 0.248 266 I C 2.756 178.860 176.117 -0.021 0.000 1.117 266 I CA 1.478 62.754 61.300 -0.039 0.000 1.404 266 I CB -0.360 37.623 38.000 -0.028 0.000 1.071 266 I HN 0.237 nan 8.210 nan 0.000 0.419 267 R N 1.170 121.649 120.500 -0.036 0.000 2.082 267 R HA -0.228 4.112 4.340 0.000 0.000 0.234 267 R C 1.848 178.131 176.300 -0.028 0.000 1.136 267 R CA 2.419 58.501 56.100 -0.031 0.000 0.935 267 R CB -0.251 30.024 30.300 -0.041 0.000 0.842 267 R HN 0.222 nan 8.270 nan 0.000 0.430 268 D N 0.188 120.572 120.400 -0.026 0.000 2.104 268 D HA -0.125 4.515 4.640 0.000 0.000 0.194 268 D C 1.790 178.150 176.300 0.099 0.000 0.994 268 D CA 1.682 55.676 54.000 -0.009 0.000 0.830 268 D CB -0.308 40.515 40.800 0.037 0.000 0.959 268 D HN 0.434 nan 8.370 nan 0.000 0.452 269 A N 0.295 123.190 122.820 0.125 0.000 1.873 269 A HA -0.199 4.121 4.320 0.000 0.000 0.218 269 A C 2.434 180.119 177.584 0.168 0.000 1.193 269 A CA 1.707 53.855 52.037 0.186 0.000 0.629 269 A CB -0.970 18.070 19.000 0.068 0.000 0.826 269 A HN 0.169 nan 8.150 nan 0.000 0.447 270 V N -0.155 119.803 119.914 0.074 0.000 2.759 270 V HA -0.186 3.934 4.120 0.000 0.000 0.256 270 V C 2.612 178.728 176.094 0.037 0.000 1.080 270 V CA 2.242 64.574 62.300 0.054 0.000 1.101 270 V CB -1.131 30.706 31.823 0.023 0.000 0.698 270 V HN 0.637 nan 8.190 nan 0.000 0.477 271 T N -1.064 113.482 114.554 -0.014 0.000 2.821 271 T HA -0.168 4.182 4.350 0.000 0.000 0.267 271 T C 1.716 176.367 174.700 -0.080 0.000 1.046 271 T CA 1.502 63.552 62.100 -0.084 0.000 1.139 271 T CB -0.318 68.437 68.868 -0.188 0.000 0.871 271 T HN 0.508 nan 8.240 nan 0.000 0.454 272 Y N 1.644 121.981 120.300 0.061 0.000 2.242 272 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 272 Y C 2.970 178.940 175.900 0.115 0.000 1.137 272 Y CA 1.118 59.276 58.100 0.096 0.000 1.181 272 Y CB -0.574 37.957 38.460 0.118 0.000 0.989 272 Y HN 0.194 nan 8.280 nan 0.000 0.527 273 T N -0.362 114.325 114.554 0.222 0.000 2.674 273 T HA -0.185 4.165 4.350 0.000 0.000 0.265 273 T C 1.570 176.337 174.700 0.111 0.000 1.039 273 T CA 1.688 63.877 62.100 0.148 0.000 1.150 273 T CB -0.308 68.617 68.868 0.096 0.000 0.864 273 T HN 0.404 nan 8.240 nan 0.000 0.427 274 E N 0.348 120.599 120.200 0.085 0.000 2.058 274 E HA -0.220 4.130 4.350 0.000 0.000 0.194 274 E C 2.151 178.786 176.600 0.058 0.000 0.997 274 E CA 1.383 57.815 56.400 0.052 0.000 0.801 274 E CB -0.304 29.416 29.700 0.032 0.000 0.746 274 E HN 0.595 nan 8.360 nan 0.000 0.450 275 H N 0.369 119.447 119.070 0.013 0.000 2.457 275 H HA -0.060 4.496 4.556 0.000 0.000 0.297 275 H C 1.533 176.883 175.328 0.038 0.000 1.092 275 H CA 1.551 57.607 56.048 0.013 0.000 1.309 275 H CB 0.048 29.812 29.762 0.002 0.000 1.382 275 H HN 0.149 nan 8.280 nan 0.000 0.535 276 A N 0.108 122.982 122.820 0.091 0.000 2.278 276 A HA 0.124 4.444 4.320 0.000 0.000 0.212 276 A C 0.691 178.273 177.584 -0.004 0.000 1.213 276 A CA 0.277 52.346 52.037 0.052 0.000 0.840 276 A CB -0.211 18.868 19.000 0.132 0.000 0.866 276 A HN 0.520 nan 8.150 nan 0.000 0.489 277 K N -0.650 119.735 120.400 -0.026 0.000 3.077 277 K HA -0.199 4.121 4.320 0.000 0.000 0.264 277 K C 0.002 176.604 176.600 0.003 0.000 1.008 277 K CA 0.851 57.124 56.287 -0.023 0.000 0.740 277 K CB -1.216 31.257 32.500 -0.045 0.000 1.273 277 K HN 0.625 nan 8.250 nan 0.000 0.477 278 R N 0.054 120.567 120.500 0.023 0.000 2.828 278 R HA 0.338 4.678 4.340 0.000 0.000 0.264 278 R C 0.821 177.136 176.300 0.026 0.000 1.022 278 R CA -0.766 55.350 56.100 0.028 0.000 1.021 278 R CB 0.875 31.201 30.300 0.043 0.000 1.163 278 R HN 0.025 nan 8.270 nan 0.000 0.494 279 K N -0.207 120.207 120.400 0.022 0.000 2.380 279 K HA 0.151 4.471 4.320 0.000 0.000 0.198 279 K C -0.414 176.199 176.600 0.021 0.000 1.070 279 K CA 0.380 56.679 56.287 0.019 0.000 1.040 279 K CB 1.262 33.770 32.500 0.013 0.000 0.903 279 K HN 0.458 nan 8.250 nan 0.000 0.549 280 T N 1.756 116.325 114.554 0.025 0.000 2.758 280 T HA 0.244 4.594 4.350 0.000 0.000 0.285 280 T C -0.122 174.595 174.700 0.029 0.000 0.981 280 T CA -0.566 61.548 62.100 0.023 0.000 0.965 280 T CB 2.154 71.035 68.868 0.020 0.000 0.927 280 T HN -0.248 nan 8.240 nan 0.000 0.448 281 V N 5.079 125.008 119.914 0.025 0.000 2.446 281 V HA 0.260 4.380 4.120 0.000 0.000 0.276 281 V C 1.249 177.350 176.094 0.010 0.000 1.030 281 V CA -0.476 61.839 62.300 0.025 0.000 1.033 281 V CB -0.148 31.685 31.823 0.017 0.000 0.993 281 V HN 1.090 nan 8.190 nan 0.000 0.477 282 T N 2.400 116.959 114.554 0.009 0.000 2.912 282 T HA 0.609 4.959 4.350 0.000 0.000 0.280 282 T C 1.304 175.975 174.700 -0.047 0.000 0.989 282 T CA -0.090 62.005 62.100 -0.008 0.000 0.995 282 T CB 1.813 70.681 68.868 0.000 0.000 1.077 282 T HN 0.636 nan 8.240 nan 0.000 0.531 283 A N 0.986 123.775 122.820 -0.051 0.000 1.972 283 A HA 0.001 4.321 4.320 0.000 0.000 0.219 283 A C 2.327 179.806 177.584 -0.176 0.000 1.169 283 A CA 1.172 53.154 52.037 -0.092 0.000 0.635 283 A CB -0.885 18.115 19.000 -0.001 0.000 0.810 283 A HN 0.759 nan 8.150 nan 0.000 0.446 284 M N 0.136 119.609 119.600 -0.211 0.000 2.159 284 M HA -0.106 4.374 4.480 0.000 0.000 0.263 284 M C 1.370 177.311 176.300 -0.598 0.000 1.063 284 M CA 1.159 56.163 55.300 -0.493 0.000 1.110 284 M CB -1.463 30.892 32.600 -0.409 0.000 1.374 284 M HN 0.356 nan 8.290 nan 0.000 0.411 285 D N 0.124 120.383 120.400 -0.236 0.000 2.104 285 D HA -0.116 4.524 4.640 0.000 0.000 0.194 285 D C 2.260 178.489 176.300 -0.117 0.000 0.994 285 D CA 1.197 55.143 54.000 -0.091 0.000 0.830 285 D CB -0.178 40.657 40.800 0.058 0.000 0.959 285 D HN 0.170 nan 8.370 nan 0.000 0.452 286 V N 0.751 120.583 119.914 -0.136 0.000 2.358 286 V HA -0.177 3.943 4.120 0.000 0.000 0.246 286 V C 2.674 178.669 176.094 -0.164 0.000 1.047 286 V CA 0.895 63.121 62.300 -0.123 0.000 1.035 286 V CB -0.344 31.390 31.823 -0.148 0.000 0.658 286 V HN 0.043 nan 8.190 nan 0.000 0.452 287 V N -0.938 118.817 119.914 -0.264 0.000 2.407 287 V HA -0.284 3.836 4.120 0.000 0.000 0.248 287 V C 2.095 178.055 176.094 -0.224 0.000 1.055 287 V CA 2.072 64.224 62.300 -0.247 0.000 1.049 287 V CB -0.760 30.885 31.823 -0.297 0.000 0.662 287 V HN 0.596 nan 8.190 nan 0.000 0.455 288 Y N -0.167 120.010 120.300 -0.205 0.000 2.337 288 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 288 Y C 2.513 178.329 175.900 -0.140 0.000 1.123 288 Y CA 0.617 58.528 58.100 -0.314 0.000 1.201 288 Y CB -0.337 37.613 38.460 -0.850 0.000 1.011 288 Y HN 0.228 nan 8.280 nan 0.000 0.545 289 A N 0.440 123.309 122.820 0.082 0.000 1.902 289 A HA -0.147 4.173 4.320 0.000 0.000 0.217 289 A C 2.153 179.782 177.584 0.075 0.000 1.181 289 A CA 1.283 53.434 52.037 0.190 0.000 0.623 289 A CB -0.978 18.106 19.000 0.141 0.000 0.818 289 A HN 0.458 nan 8.150 nan 0.000 0.443 290 L N -0.764 120.470 121.223 0.018 0.000 2.017 290 L HA -0.206 4.134 4.340 0.000 0.000 0.208 290 L C 2.673 179.571 176.870 0.047 0.000 1.073 290 L CA 1.924 56.771 54.840 0.012 0.000 0.745 290 L CB -0.411 41.653 42.059 0.008 0.000 0.894 290 L HN 0.420 nan 8.230 nan 0.000 0.432 291 K N -0.056 120.386 120.400 0.070 0.000 2.103 291 K HA -0.195 4.125 4.320 0.000 0.000 0.207 291 K C 2.316 178.966 176.600 0.082 0.000 1.048 291 K CA 1.252 57.592 56.287 0.088 0.000 0.930 291 K CB 0.031 32.604 32.500 0.122 0.000 0.716 291 K HN 0.197 nan 8.250 nan 0.000 0.444 292 R N 0.331 120.892 120.500 0.101 0.000 2.083 292 R HA -0.121 4.219 4.340 0.000 0.000 0.237 292 R C 1.939 178.270 176.300 0.052 0.000 1.137 292 R CA 1.486 57.642 56.100 0.092 0.000 0.951 292 R CB -0.103 30.277 30.300 0.134 0.000 0.851 292 R HN 0.376 nan 8.270 nan 0.000 0.434 293 Q N -0.330 119.491 119.800 0.036 0.000 2.466 293 Q HA 0.049 4.389 4.340 0.000 0.000 0.210 293 Q C 0.743 176.760 176.000 0.029 0.000 0.961 293 Q CA 0.706 56.517 55.803 0.013 0.000 0.953 293 Q CB 0.629 29.348 28.738 -0.032 0.000 1.011 293 Q HN 0.578 nan 8.270 nan 0.000 0.516 294 G N 2.240 111.064 108.800 0.039 0.000 2.179 294 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 294 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 294 G C 0.289 175.217 174.900 0.047 0.000 1.010 294 G CA 0.030 45.154 45.100 0.041 0.000 0.736 294 G HN 0.227 nan 8.290 nan 0.000 0.513 295 R N 0.839 121.373 120.500 0.057 0.000 3.135 295 R HA 0.213 4.553 4.340 0.000 0.000 0.343 295 R C 0.354 176.690 176.300 0.060 0.000 1.227 295 R CA -0.102 56.042 56.100 0.073 0.000 1.227 295 R CB -0.174 30.208 30.300 0.137 0.000 1.436 295 R HN 0.282 nan 8.270 nan 0.000 0.595 296 T N 2.073 116.654 114.554 0.045 0.000 2.819 296 T HA -0.061 4.289 4.350 0.000 0.000 0.282 296 T C 0.202 174.929 174.700 0.045 0.000 1.013 296 T CA 0.559 62.694 62.100 0.059 0.000 1.159 296 T CB 0.266 69.169 68.868 0.058 0.000 1.007 296 T HN 0.157 nan 8.240 nan 0.000 0.514 297 L N 5.300 126.594 121.223 0.118 0.000 2.333 297 L HA 0.512 4.852 4.340 0.000 0.000 0.280 297 L C -1.330 175.747 176.870 0.345 0.000 1.004 297 L CA -0.799 54.136 54.840 0.159 0.000 0.820 297 L CB 0.896 43.040 42.059 0.141 0.000 1.247 297 L HN 0.445 nan 8.230 nan 0.000 0.416 298 Y N 4.073 124.433 120.300 0.101 0.000 2.310 298 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 298 Y C 1.281 177.234 175.900 0.088 0.000 1.151 298 Y CA -0.730 57.416 58.100 0.076 0.000 1.195 298 Y CB 1.684 40.167 38.460 0.038 0.000 1.210 298 Y HN 0.777 nan 8.280 nan 0.000 0.483 299 G N 1.354 110.245 108.800 0.153 0.000 2.336 299 G HA2 -0.223 3.737 3.960 0.000 0.000 0.194 299 G HA3 -0.223 3.737 3.960 0.000 0.000 0.194 299 G C -0.008 174.692 174.900 -0.332 0.000 0.999 299 G CA -0.408 44.624 45.100 -0.114 0.000 0.669 299 G HN 0.429 nan 8.290 nan 0.000 0.482 300 F N 1.221 121.170 119.950 -0.002 0.000 2.835 300 F HA 0.554 5.081 4.527 0.000 0.000 0.342 300 F C 1.484 177.247 175.800 -0.062 0.000 1.202 300 F CA 0.259 58.241 58.000 -0.030 0.000 1.240 300 F CB 1.374 40.355 39.000 -0.032 0.000 1.005 300 F HN 0.790 nan 8.300 nan 0.000 0.507 301 G N -0.427 108.410 108.800 0.062 0.000 2.175 301 G HA2 0.234 4.195 3.960 0.000 0.000 0.182 301 G HA3 0.234 4.195 3.960 0.000 0.000 0.182 301 G C 0.253 175.142 174.900 -0.019 0.000 1.003 301 G CA -0.270 44.831 45.100 0.002 0.000 0.666 301 G HN 1.004 nan 8.290 nan 0.000 0.506 302 G N 0.000 108.806 108.800 0.010 0.000 0.000 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 302 G CA 0.000 45.104 45.100 0.007 0.000 0.000 302 G HN 0.000 nan 8.290 nan 0.000 0.000