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 1p34_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 0.000 176.873 176.870 0.006 0.000 1.165 222 L CA 0.000 54.843 54.840 0.006 0.000 0.813 222 L CB 0.000 42.063 42.059 0.006 0.000 0.961 223 R N 0.291 120.794 120.500 0.006 0.000 2.207 223 R HA 0.162 4.502 4.340 0.000 0.000 0.184 223 R C 0.164 176.468 176.300 0.007 0.000 1.280 223 R CA 0.036 56.140 56.100 0.006 0.000 1.166 223 R CB 0.461 30.765 30.300 0.005 0.000 1.116 223 R HN 0.374 nan 8.270 nan 0.000 0.494 224 D N 0.520 120.924 120.400 0.007 0.000 2.892 224 D HA 0.157 4.797 4.640 0.000 0.000 0.291 224 D C 0.026 176.331 176.300 0.009 0.000 1.341 224 D CA -0.051 53.954 54.000 0.008 0.000 0.844 224 D CB -0.048 40.757 40.800 0.007 0.000 1.093 224 D HN 0.114 nan 8.370 nan 0.000 0.480 225 N N 0.527 119.233 118.700 0.010 0.000 2.443 225 N HA -0.136 4.604 4.740 0.000 0.000 0.184 225 N C 1.660 177.179 175.510 0.014 0.000 1.037 225 N CA 0.263 53.320 53.050 0.011 0.000 0.896 225 N CB 0.329 38.823 38.487 0.012 0.000 0.959 225 N HN 0.367 nan 8.380 nan 0.000 0.442 226 I N 1.824 122.405 120.570 0.017 0.000 2.657 226 I HA -0.200 3.970 4.170 0.000 0.000 0.261 226 I C 1.545 177.674 176.117 0.020 0.000 1.212 226 I CA 1.260 62.573 61.300 0.021 0.000 1.453 226 I CB -0.149 37.865 38.000 0.024 0.000 1.092 226 I HN -0.001 nan 8.210 nan 0.000 0.452 227 Q N -0.163 119.645 119.800 0.014 0.000 2.403 227 Q HA 0.192 4.532 4.340 0.000 0.000 0.203 227 Q C 1.974 177.976 176.000 0.004 0.000 0.932 227 Q CA 0.767 56.575 55.803 0.009 0.000 0.945 227 Q CB -0.096 28.645 28.738 0.005 0.000 1.045 227 Q HN 0.595 nan 8.270 nan 0.000 0.511 228 G N 0.386 109.190 108.800 0.007 0.000 2.572 228 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 228 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 228 G C 0.791 175.694 174.900 0.005 0.000 1.133 228 G CA -0.118 44.984 45.100 0.004 0.000 0.791 228 G HN 0.183 nan 8.290 nan 0.000 0.538 229 I N 3.652 124.229 120.570 0.011 0.000 2.227 229 I HA 0.131 4.301 4.170 0.000 0.000 0.297 229 I C 1.100 177.222 176.117 0.009 0.000 1.173 229 I CA -0.522 60.787 61.300 0.016 0.000 1.356 229 I CB -1.154 36.862 38.000 0.026 0.000 1.485 229 I HN -0.007 nan 8.210 nan 0.000 0.604 230 T N 1.048 115.597 114.554 -0.008 0.000 2.860 230 T HA 0.136 4.487 4.350 0.000 0.000 0.299 230 T C 1.318 175.976 174.700 -0.068 0.000 1.045 230 T CA -0.468 61.609 62.100 -0.038 0.000 1.071 230 T CB 1.787 70.629 68.868 -0.044 0.000 0.985 230 T HN 0.597 nan 8.240 nan 0.000 0.537 231 K N 1.491 121.792 120.400 -0.164 0.000 2.059 231 K HA -0.126 4.194 4.320 0.000 0.000 0.212 231 K C -0.845 175.626 176.600 -0.214 0.000 1.050 231 K CA 1.801 57.867 56.287 -0.369 0.000 0.927 231 K CB -1.298 30.862 32.500 -0.567 0.000 0.714 231 K HN 0.472 nan 8.250 nan 0.000 0.447 232 P HA -0.173 nan 4.420 nan 0.000 0.214 232 P C 1.007 178.298 177.300 -0.015 0.000 1.163 232 P CA 2.130 65.193 63.100 -0.062 0.000 0.889 232 P CB -0.103 31.567 31.700 -0.051 0.000 0.790 233 A N -0.742 122.072 122.820 -0.011 0.000 1.940 233 A HA -0.200 4.120 4.320 0.000 0.000 0.219 233 A C 2.198 179.803 177.584 0.035 0.000 1.176 233 A CA 1.611 53.654 52.037 0.010 0.000 0.631 233 A CB -1.704 17.300 19.000 0.007 0.000 0.814 233 A HN 0.137 nan 8.150 nan 0.000 0.446 234 I N -1.146 119.463 120.570 0.065 0.000 2.394 234 I HA -0.218 3.952 4.170 0.000 0.000 0.251 234 I C 2.669 178.865 176.117 0.132 0.000 1.136 234 I CA 1.428 62.799 61.300 0.118 0.000 1.425 234 I CB -0.331 37.816 38.000 0.247 0.000 1.079 234 I HN 0.394 nan 8.210 nan 0.000 0.425 235 R N 1.389 121.975 120.500 0.144 0.000 2.075 235 R HA -0.117 4.223 4.340 0.000 0.000 0.232 235 R C 2.452 178.789 176.300 0.062 0.000 1.126 235 R CA 1.217 57.396 56.100 0.132 0.000 0.963 235 R CB -0.068 30.300 30.300 0.113 0.000 0.858 235 R HN 0.259 nan 8.270 nan 0.000 0.435 236 R N 0.307 120.831 120.500 0.040 0.000 2.091 236 R HA -0.115 4.225 4.340 0.000 0.000 0.238 236 R C 2.431 178.741 176.300 0.017 0.000 1.136 236 R CA 1.554 57.668 56.100 0.023 0.000 0.959 236 R CB -0.415 29.894 30.300 0.014 0.000 0.856 236 R HN 0.260 nan 8.270 nan 0.000 0.437 237 L N 0.093 121.327 121.223 0.018 0.000 2.083 237 L HA -0.160 4.180 4.340 0.000 0.000 0.209 237 L C 2.664 179.533 176.870 -0.001 0.000 1.083 237 L CA 1.244 56.086 54.840 0.004 0.000 0.752 237 L CB -0.513 41.545 42.059 -0.002 0.000 0.899 237 L HN 0.244 nan 8.230 nan 0.000 0.433 238 A N -0.413 122.412 122.820 0.010 0.000 1.930 238 A HA -0.156 4.164 4.320 0.000 0.000 0.217 238 A C 2.390 179.973 177.584 -0.001 0.000 1.175 238 A CA 1.097 53.133 52.037 -0.001 0.000 0.627 238 A CB -0.332 18.670 19.000 0.003 0.000 0.815 238 A HN 0.230 nan 8.150 nan 0.000 0.443 239 R N -0.481 120.024 120.500 0.008 0.000 2.070 239 R HA -0.128 4.213 4.340 0.000 0.000 0.233 239 R C 2.348 178.648 176.300 -0.000 0.000 1.137 239 R CA 1.717 57.820 56.100 0.006 0.000 0.945 239 R CB -0.722 29.585 30.300 0.011 0.000 0.845 239 R HN 0.657 nan 8.270 nan 0.000 0.430 240 R N 0.276 120.775 120.500 -0.001 0.000 2.127 240 R HA -0.094 4.246 4.340 0.000 0.000 0.238 240 R C 1.965 178.259 176.300 -0.009 0.000 1.134 240 R CA 1.674 57.771 56.100 -0.005 0.000 0.975 240 R CB -0.498 29.798 30.300 -0.006 0.000 0.865 240 R HN 0.312 nan 8.270 nan 0.000 0.447 241 G N -1.278 107.515 108.800 -0.012 0.000 2.848 241 G HA2 0.095 4.055 3.960 0.000 0.000 0.208 241 G HA3 0.095 4.055 3.960 0.000 0.000 0.208 241 G C 0.827 175.718 174.900 -0.015 0.000 1.152 241 G CA 0.378 45.468 45.100 -0.018 0.000 0.789 241 G HN 0.571 nan 8.290 nan 0.000 0.531 242 G N -1.332 107.462 108.800 -0.010 0.000 2.136 242 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 242 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 242 G C 0.163 175.057 174.900 -0.009 0.000 0.989 242 G CA 0.100 45.195 45.100 -0.009 0.000 0.682 242 G HN 0.690 nan 8.290 nan 0.000 0.522 243 V N 0.664 120.573 119.914 -0.010 0.000 2.461 243 V HA 0.417 4.537 4.120 0.000 0.000 0.275 243 V C 1.457 177.549 176.094 -0.004 0.000 1.047 243 V CA 0.717 63.011 62.300 -0.011 0.000 0.955 243 V CB 1.581 33.394 31.823 -0.017 0.000 0.988 243 V HN 0.390 nan 8.190 nan 0.000 0.471 244 K N 3.915 124.313 120.400 -0.004 0.000 2.168 244 K HA 0.212 4.532 4.320 0.000 0.000 0.201 244 K C 0.989 177.591 176.600 0.003 0.000 1.049 244 K CA 0.298 56.586 56.287 0.001 0.000 0.974 244 K CB 0.388 32.887 32.500 -0.001 0.000 0.792 244 K HN 0.558 nan 8.250 nan 0.000 0.463 245 R N 0.913 121.411 120.500 -0.003 0.000 2.534 245 R HA 0.417 4.757 4.340 0.000 0.000 0.301 245 R C -1.404 174.886 176.300 -0.017 0.000 0.961 245 R CA -0.461 55.638 56.100 -0.002 0.000 0.871 245 R CB 1.251 31.549 30.300 -0.002 0.000 1.170 245 R HN 0.053 nan 8.270 nan 0.000 0.446 246 I N 2.545 123.108 120.570 -0.012 0.000 2.406 246 I HA 0.203 4.373 4.170 0.000 0.000 0.290 246 I C 0.304 176.376 176.117 -0.076 0.000 0.999 246 I CA -0.591 60.669 61.300 -0.067 0.000 1.124 246 I CB 1.978 39.930 38.000 -0.079 0.000 1.289 246 I HN 0.558 nan 8.210 nan 0.000 0.441 247 S N 3.965 119.594 115.700 -0.119 0.000 2.585 247 S HA 0.207 4.677 4.470 0.000 0.000 0.273 247 S C 1.469 175.991 174.600 -0.130 0.000 1.339 247 S CA 0.140 58.287 58.200 -0.089 0.000 1.028 247 S CB 1.382 64.534 63.200 -0.081 0.000 0.906 247 S HN 0.841 nan 8.310 nan 0.000 0.528 248 G N 2.579 111.376 108.800 -0.005 0.000 2.450 248 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 248 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 248 G C 1.141 176.072 174.900 0.051 0.000 1.130 248 G CA 0.616 45.774 45.100 0.096 0.000 0.760 248 G HN 0.723 nan 8.290 nan 0.000 0.557 249 L N 0.741 121.945 121.223 -0.031 0.000 2.610 249 L HA 0.142 4.482 4.340 0.000 0.000 0.232 249 L C 2.270 179.073 176.870 -0.111 0.000 1.149 249 L CA -0.342 54.478 54.840 -0.033 0.000 0.872 249 L CB -0.102 41.942 42.059 -0.024 0.000 0.992 249 L HN 0.141 nan 8.230 nan 0.000 0.447 250 I N -0.655 119.741 120.570 -0.290 0.000 2.315 250 I HA -0.258 3.912 4.170 0.000 0.000 0.248 250 I C 2.393 178.327 176.117 -0.305 0.000 1.117 250 I CA 1.630 62.720 61.300 -0.350 0.000 1.404 250 I CB -0.713 36.986 38.000 -0.502 0.000 1.071 250 I HN 0.240 nan 8.210 nan 0.000 0.419 251 Y N 1.096 121.393 120.300 -0.005 0.000 2.181 251 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 251 Y C 2.606 178.505 175.900 -0.003 0.000 1.146 251 Y CA 0.891 58.988 58.100 -0.005 0.000 1.164 251 Y CB -0.782 37.675 38.460 -0.004 0.000 0.982 251 Y HN 0.112 nan 8.280 nan 0.000 0.515 252 E N 0.322 120.595 120.200 0.123 0.000 2.106 252 E HA -0.183 4.168 4.350 0.000 0.000 0.192 252 E C 2.116 178.736 176.600 0.034 0.000 0.984 252 E CA 1.061 57.504 56.400 0.071 0.000 0.806 252 E CB -0.145 29.588 29.700 0.055 0.000 0.750 252 E HN 0.515 nan 8.360 nan 0.000 0.458 253 E N 0.119 120.322 120.200 0.005 0.000 2.051 253 E HA -0.120 4.231 4.350 0.000 0.000 0.192 253 E C 1.902 178.500 176.600 -0.004 0.000 0.991 253 E CA 1.870 58.264 56.400 -0.009 0.000 0.799 253 E CB -0.187 29.492 29.700 -0.035 0.000 0.748 253 E HN 0.094 nan 8.360 nan 0.000 0.449 254 T N 0.439 114.989 114.554 -0.007 0.000 2.720 254 T HA -0.137 4.213 4.350 0.000 0.000 0.268 254 T C 1.799 176.512 174.700 0.020 0.000 1.037 254 T CA 1.488 63.587 62.100 -0.001 0.000 1.144 254 T CB -0.236 68.635 68.868 0.005 0.000 0.864 254 T HN 0.192 nan 8.240 nan 0.000 0.444 255 R N 0.524 121.047 120.500 0.039 0.000 2.081 255 R HA -0.032 4.308 4.340 0.000 0.000 0.235 255 R C 2.915 179.237 176.300 0.036 0.000 1.131 255 R CA 1.303 57.428 56.100 0.041 0.000 0.960 255 R CB -0.775 29.552 30.300 0.047 0.000 0.856 255 R HN 0.449 nan 8.270 nan 0.000 0.436 256 G N 0.656 109.474 108.800 0.031 0.000 2.446 256 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 256 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 256 G C 1.488 176.410 174.900 0.037 0.000 1.168 256 G CA 0.845 45.963 45.100 0.030 0.000 0.771 256 G HN 0.132 nan 8.290 nan 0.000 0.551 257 V N 0.766 120.698 119.914 0.030 0.000 2.332 257 V HA -0.152 3.968 4.120 0.000 0.000 0.248 257 V C 2.694 178.830 176.094 0.071 0.000 1.055 257 V CA 1.708 64.031 62.300 0.038 0.000 1.038 257 V CB -0.491 31.337 31.823 0.007 0.000 0.651 257 V HN 0.356 nan 8.190 nan 0.000 0.450 258 L N 0.385 121.641 121.223 0.054 0.000 2.093 258 L HA -0.141 4.199 4.340 0.000 0.000 0.208 258 L C 2.370 179.322 176.870 0.138 0.000 1.085 258 L CA 2.166 57.059 54.840 0.088 0.000 0.755 258 L CB -0.826 41.261 42.059 0.047 0.000 0.904 258 L HN 0.259 nan 8.230 nan 0.000 0.435 259 K N -1.236 119.217 120.400 0.089 0.000 2.063 259 K HA -0.135 4.185 4.320 0.000 0.000 0.208 259 K C 1.858 178.504 176.600 0.076 0.000 1.048 259 K CA 1.770 58.101 56.287 0.073 0.000 0.928 259 K CB -0.112 32.416 32.500 0.047 0.000 0.713 259 K HN 0.286 nan 8.250 nan 0.000 0.442 260 V N 0.668 120.633 119.914 0.086 0.000 2.453 260 V HA -0.176 3.944 4.120 0.000 0.000 0.247 260 V C 1.900 178.045 176.094 0.086 0.000 1.048 260 V CA 1.626 63.967 62.300 0.069 0.000 1.049 260 V CB -0.552 31.312 31.823 0.068 0.000 0.672 260 V HN 0.327 nan 8.190 nan 0.000 0.457 261 F N 0.507 120.457 119.950 -0.001 0.000 2.046 261 F HA -0.211 4.316 4.527 0.000 0.000 0.297 261 F C 2.116 177.915 175.800 -0.003 0.000 1.123 261 F CA 1.845 59.843 58.000 -0.002 0.000 1.199 261 F CB -0.314 38.684 39.000 -0.004 0.000 0.972 261 F HN -0.000 nan 8.300 nan 0.000 0.474 262 L N -0.015 121.277 121.223 0.114 0.000 2.079 262 L HA -0.239 4.101 4.340 0.000 0.000 0.210 262 L C 2.438 179.266 176.870 -0.070 0.000 1.081 262 L CA 1.769 56.611 54.840 0.003 0.000 0.752 262 L CB -0.720 41.393 42.059 0.090 0.000 0.896 262 L HN 0.256 nan 8.230 nan 0.000 0.433 263 E N -0.067 120.111 120.200 -0.036 0.000 2.058 263 E HA -0.218 4.132 4.350 0.000 0.000 0.194 263 E C 1.898 178.451 176.600 -0.079 0.000 0.997 263 E CA 1.405 57.781 56.400 -0.041 0.000 0.801 263 E CB 0.030 29.720 29.700 -0.018 0.000 0.746 263 E HN 0.475 nan 8.360 nan 0.000 0.450 264 N N -0.071 118.557 118.700 -0.119 0.000 2.244 264 N HA -0.109 4.631 4.740 0.000 0.000 0.183 264 N C 1.787 177.192 175.510 -0.175 0.000 1.016 264 N CA 0.753 53.720 53.050 -0.139 0.000 0.866 264 N CB -0.183 38.216 38.487 -0.147 0.000 0.980 264 N HN 0.028 nan 8.380 nan 0.000 0.430 265 V N 1.155 120.908 119.914 -0.269 0.000 2.407 265 V HA -0.039 4.082 4.120 0.000 0.000 0.245 265 V C 2.163 178.191 176.094 -0.109 0.000 1.041 265 V CA 0.889 63.050 62.300 -0.232 0.000 1.040 265 V CB -0.282 31.322 31.823 -0.365 0.000 0.671 265 V HN 0.157 nan 8.190 nan 0.000 0.455 266 I N -0.162 120.353 120.570 -0.092 0.000 2.315 266 I HA -0.194 3.976 4.170 0.000 0.000 0.248 266 I C 2.692 178.792 176.117 -0.029 0.000 1.117 266 I CA 1.358 62.633 61.300 -0.043 0.000 1.404 266 I CB -0.344 37.637 38.000 -0.032 0.000 1.071 266 I HN 0.203 nan 8.210 nan 0.000 0.419 267 R N 1.005 121.478 120.500 -0.045 0.000 2.080 267 R HA -0.213 4.127 4.340 0.000 0.000 0.236 267 R C 1.805 178.077 176.300 -0.046 0.000 1.137 267 R CA 2.200 58.275 56.100 -0.042 0.000 0.943 267 R CB -0.180 30.090 30.300 -0.050 0.000 0.846 267 R HN 0.267 nan 8.270 nan 0.000 0.431 268 D N 0.178 120.551 120.400 -0.045 0.000 2.117 268 D HA -0.085 4.555 4.640 0.000 0.000 0.198 268 D C 1.788 178.112 176.300 0.040 0.000 0.982 268 D CA 1.438 55.410 54.000 -0.047 0.000 0.828 268 D CB -0.372 40.431 40.800 0.004 0.000 0.967 268 D HN 0.391 nan 8.370 nan 0.000 0.464 269 A N 0.730 123.612 122.820 0.103 0.000 1.873 269 A HA -0.182 4.138 4.320 0.000 0.000 0.218 269 A C 2.515 180.190 177.584 0.152 0.000 1.193 269 A CA 1.547 53.695 52.037 0.185 0.000 0.629 269 A CB -0.930 18.118 19.000 0.080 0.000 0.826 269 A HN 0.157 nan 8.150 nan 0.000 0.447 270 V N -0.162 119.789 119.914 0.062 0.000 2.490 270 V HA -0.215 3.906 4.120 0.000 0.000 0.250 270 V C 2.696 178.806 176.094 0.025 0.000 1.061 270 V CA 2.360 64.686 62.300 0.044 0.000 1.064 270 V CB -1.133 30.700 31.823 0.016 0.000 0.670 270 V HN 0.647 nan 8.190 nan 0.000 0.461 271 T N -0.927 113.605 114.554 -0.037 0.000 2.746 271 T HA -0.200 4.150 4.350 0.000 0.000 0.267 271 T C 1.745 176.396 174.700 -0.081 0.000 1.039 271 T CA 1.744 63.784 62.100 -0.100 0.000 1.142 271 T CB -0.341 68.399 68.868 -0.213 0.000 0.866 271 T HN 0.464 nan 8.240 nan 0.000 0.444 272 Y N 1.950 122.285 120.300 0.058 0.000 2.181 272 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 272 Y C 2.952 178.916 175.900 0.106 0.000 1.146 272 Y CA 0.979 59.131 58.100 0.086 0.000 1.164 272 Y CB -1.363 37.163 38.460 0.109 0.000 0.982 272 Y HN 0.181 nan 8.280 nan 0.000 0.515 273 T N -0.029 114.659 114.554 0.223 0.000 2.580 273 T HA -0.250 4.100 4.350 0.000 0.000 0.265 273 T C 1.704 176.472 174.700 0.113 0.000 1.063 273 T CA 1.960 64.147 62.100 0.146 0.000 1.170 273 T CB -0.426 68.498 68.868 0.094 0.000 0.863 273 T HN 0.426 nan 8.240 nan 0.000 0.418 274 E N 0.051 120.301 120.200 0.083 0.000 2.085 274 E HA -0.228 4.122 4.350 0.000 0.000 0.194 274 E C 2.122 178.754 176.600 0.053 0.000 0.994 274 E CA 1.427 57.857 56.400 0.051 0.000 0.801 274 E CB -0.306 29.411 29.700 0.029 0.000 0.743 274 E HN 0.628 nan 8.360 nan 0.000 0.453 275 H N 0.148 119.230 119.070 0.019 0.000 2.489 275 H HA -0.018 4.539 4.556 0.000 0.000 0.295 275 H C 1.329 176.680 175.328 0.038 0.000 1.082 275 H CA 1.357 57.416 56.048 0.018 0.000 1.295 275 H CB 0.133 29.905 29.762 0.017 0.000 1.380 275 H HN 0.132 nan 8.280 nan 0.000 0.548 276 A N 0.018 122.894 122.820 0.094 0.000 2.423 276 A HA 0.200 4.520 4.320 0.000 0.000 0.246 276 A C 0.595 178.185 177.584 0.010 0.000 1.278 276 A CA 0.018 52.092 52.037 0.060 0.000 0.903 276 A CB -0.147 18.935 19.000 0.136 0.000 0.997 276 A HN 0.475 nan 8.150 nan 0.000 0.510 277 K N -0.331 120.058 120.400 -0.018 0.000 3.035 277 K HA -0.199 4.121 4.320 0.000 0.000 0.262 277 K C -0.042 176.563 176.600 0.007 0.000 1.024 277 K CA 0.900 57.176 56.287 -0.017 0.000 0.748 277 K CB -1.227 31.251 32.500 -0.036 0.000 1.247 277 K HN 0.636 nan 8.250 nan 0.000 0.482 278 R N 0.098 120.613 120.500 0.026 0.000 2.758 278 R HA 0.326 4.666 4.340 0.000 0.000 0.265 278 R C 0.781 177.098 176.300 0.028 0.000 1.016 278 R CA -0.772 55.347 56.100 0.031 0.000 1.040 278 R CB 0.878 31.206 30.300 0.047 0.000 1.152 278 R HN 0.036 nan 8.270 nan 0.000 0.503 279 K N -0.070 120.345 120.400 0.024 0.000 2.373 279 K HA 0.145 4.465 4.320 0.000 0.000 0.200 279 K C -0.342 176.272 176.600 0.024 0.000 1.054 279 K CA 0.353 56.653 56.287 0.021 0.000 1.065 279 K CB 1.237 33.746 32.500 0.015 0.000 0.886 279 K HN 0.408 nan 8.250 nan 0.000 0.546 280 T N 1.887 116.458 114.554 0.028 0.000 2.772 280 T HA 0.228 4.578 4.350 0.000 0.000 0.288 280 T C -0.151 174.571 174.700 0.036 0.000 0.994 280 T CA -0.485 61.632 62.100 0.028 0.000 0.951 280 T CB 1.881 70.765 68.868 0.026 0.000 0.933 280 T HN -0.232 nan 8.240 nan 0.000 0.447 281 V N 5.238 125.171 119.914 0.033 0.000 2.529 281 V HA 0.242 4.362 4.120 0.000 0.000 0.292 281 V C 1.243 177.354 176.094 0.027 0.000 1.028 281 V CA -0.215 62.107 62.300 0.037 0.000 1.074 281 V CB 0.237 32.076 31.823 0.026 0.000 0.958 281 V HN 1.063 nan 8.190 nan 0.000 0.481 282 T N 2.314 116.886 114.554 0.030 0.000 2.936 282 T HA 0.638 4.988 4.350 0.000 0.000 0.282 282 T C 1.224 175.913 174.700 -0.018 0.000 1.003 282 T CA -0.121 61.987 62.100 0.014 0.000 1.005 282 T CB 1.848 70.729 68.868 0.020 0.000 1.097 282 T HN 0.664 nan 8.240 nan 0.000 0.532 283 A N 1.102 123.912 122.820 -0.018 0.000 1.933 283 A HA -0.018 4.302 4.320 0.000 0.000 0.218 283 A C 2.335 179.843 177.584 -0.126 0.000 1.175 283 A CA 1.352 53.363 52.037 -0.043 0.000 0.628 283 A CB -0.933 18.104 19.000 0.063 0.000 0.814 283 A HN 0.751 nan 8.150 nan 0.000 0.444 284 M N 0.196 119.704 119.600 -0.154 0.000 2.159 284 M HA -0.123 4.357 4.480 0.000 0.000 0.263 284 M C 1.405 177.451 176.300 -0.424 0.000 1.063 284 M CA 1.291 56.361 55.300 -0.384 0.000 1.110 284 M CB -1.485 30.947 32.600 -0.281 0.000 1.374 284 M HN 0.371 nan 8.290 nan 0.000 0.411 285 D N -0.147 120.177 120.400 -0.127 0.000 2.117 285 D HA -0.108 4.532 4.640 0.000 0.000 0.197 285 D C 2.259 178.542 176.300 -0.028 0.000 0.987 285 D CA 1.112 55.114 54.000 0.003 0.000 0.829 285 D CB -0.187 40.676 40.800 0.105 0.000 0.961 285 D HN 0.174 nan 8.370 nan 0.000 0.460 286 V N 0.727 120.592 119.914 -0.080 0.000 2.358 286 V HA -0.177 3.943 4.120 0.000 0.000 0.246 286 V C 2.647 178.670 176.094 -0.119 0.000 1.047 286 V CA 0.887 63.137 62.300 -0.084 0.000 1.035 286 V CB -0.270 31.478 31.823 -0.125 0.000 0.658 286 V HN 0.046 nan 8.190 nan 0.000 0.452 287 V N -0.963 118.825 119.914 -0.211 0.000 2.343 287 V HA -0.256 3.864 4.120 0.000 0.000 0.247 287 V C 2.242 178.219 176.094 -0.196 0.000 1.051 287 V CA 1.944 64.113 62.300 -0.218 0.000 1.036 287 V CB -0.816 30.838 31.823 -0.281 0.000 0.654 287 V HN 0.528 nan 8.190 nan 0.000 0.451 288 Y N 0.600 120.797 120.300 -0.171 0.000 2.314 288 Y HA 0.016 4.567 4.550 0.000 0.000 0.293 288 Y C 2.476 178.312 175.900 -0.107 0.000 1.129 288 Y CA 0.550 58.481 58.100 -0.282 0.000 1.201 288 Y CB -1.153 36.835 38.460 -0.786 0.000 0.999 288 Y HN 0.192 nan 8.280 nan 0.000 0.541 289 A N -0.054 122.846 122.820 0.133 0.000 1.898 289 A HA -0.092 4.228 4.320 0.000 0.000 0.216 289 A C 2.242 179.877 177.584 0.085 0.000 1.181 289 A CA 1.233 53.399 52.037 0.216 0.000 0.620 289 A CB -1.011 18.091 19.000 0.170 0.000 0.819 289 A HN 0.438 nan 8.150 nan 0.000 0.442 290 L N -0.753 120.486 121.223 0.026 0.000 2.093 290 L HA -0.153 4.187 4.340 0.000 0.000 0.208 290 L C 2.607 179.502 176.870 0.043 0.000 1.085 290 L CA 1.648 56.495 54.840 0.011 0.000 0.755 290 L CB -0.335 41.725 42.059 0.001 0.000 0.904 290 L HN 0.389 nan 8.230 nan 0.000 0.435 291 K N 0.069 120.508 120.400 0.066 0.000 2.097 291 K HA -0.136 4.184 4.320 0.000 0.000 0.205 291 K C 2.306 178.954 176.600 0.081 0.000 1.050 291 K CA 0.958 57.293 56.287 0.080 0.000 0.938 291 K CB 0.093 32.659 32.500 0.111 0.000 0.718 291 K HN 0.208 nan 8.250 nan 0.000 0.442 292 R N 0.361 120.924 120.500 0.104 0.000 2.091 292 R HA -0.132 4.208 4.340 0.000 0.000 0.238 292 R C 1.813 178.145 176.300 0.053 0.000 1.136 292 R CA 1.414 57.570 56.100 0.094 0.000 0.959 292 R CB -0.083 30.297 30.300 0.134 0.000 0.856 292 R HN 0.336 nan 8.270 nan 0.000 0.437 293 Q N -0.622 119.200 119.800 0.038 0.000 2.322 293 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 293 Q C 0.575 176.594 176.000 0.031 0.000 0.923 293 Q CA 0.353 56.166 55.803 0.017 0.000 0.949 293 Q CB 0.820 29.544 28.738 -0.023 0.000 1.039 293 Q HN 0.558 nan 8.270 nan 0.000 0.496 294 G N 1.786 110.609 108.800 0.038 0.000 2.168 294 G HA2 -0.280 3.681 3.960 0.000 0.000 0.257 294 G HA3 -0.280 3.681 3.960 0.000 0.000 0.257 294 G C 0.259 175.183 174.900 0.041 0.000 0.997 294 G CA -0.004 45.119 45.100 0.038 0.000 0.708 294 G HN 0.204 nan 8.290 nan 0.000 0.520 295 R N 1.008 121.538 120.500 0.050 0.000 3.472 295 R HA 0.240 4.580 4.340 0.000 0.000 0.322 295 R C 0.364 176.687 176.300 0.039 0.000 1.330 295 R CA -0.170 55.967 56.100 0.060 0.000 1.387 295 R CB -0.332 30.042 30.300 0.123 0.000 1.446 295 R HN 0.265 nan 8.270 nan 0.000 0.628 296 T N 2.104 116.671 114.554 0.022 0.000 2.849 296 T HA -0.027 4.323 4.350 0.000 0.000 0.289 296 T C 0.154 174.848 174.700 -0.010 0.000 1.010 296 T CA 0.525 62.639 62.100 0.024 0.000 1.161 296 T CB 0.245 69.127 68.868 0.023 0.000 0.989 296 T HN 0.150 nan 8.240 nan 0.000 0.523 297 L N 5.217 126.475 121.223 0.059 0.000 2.341 297 L HA 0.561 4.901 4.340 0.000 0.000 0.278 297 L C -1.440 175.591 176.870 0.268 0.000 1.005 297 L CA -0.782 54.113 54.840 0.091 0.000 0.818 297 L CB 1.004 43.112 42.059 0.081 0.000 1.259 297 L HN 0.443 nan 8.230 nan 0.000 0.418 298 Y N 3.464 123.824 120.300 0.100 0.000 2.387 298 Y HA 0.673 5.223 4.550 0.000 0.000 0.330 298 Y C 1.201 177.176 175.900 0.124 0.000 1.133 298 Y CA -0.955 57.197 58.100 0.086 0.000 1.152 298 Y CB 1.957 40.446 38.460 0.048 0.000 1.215 298 Y HN 0.754 nan 8.280 nan 0.000 0.466 299 G N 1.053 109.976 108.800 0.204 0.000 2.284 299 G HA2 -0.232 3.729 3.960 0.000 0.000 0.201 299 G HA3 -0.232 3.729 3.960 0.000 0.000 0.201 299 G C -0.135 174.627 174.900 -0.229 0.000 0.998 299 G CA -0.448 44.643 45.100 -0.015 0.000 0.651 299 G HN 0.375 nan 8.290 nan 0.000 0.489 300 F N 1.781 121.732 119.950 0.002 0.000 2.893 300 F HA 0.537 5.064 4.527 0.000 0.000 0.340 300 F C 1.699 177.466 175.800 -0.056 0.000 1.300 300 F CA -0.034 57.950 58.000 -0.026 0.000 1.227 300 F CB 0.835 39.818 39.000 -0.029 0.000 1.044 300 F HN 0.703 nan 8.300 nan 0.000 0.512 301 G N 0.007 108.828 108.800 0.036 0.000 2.480 301 G HA2 -0.146 3.814 3.960 0.000 0.000 0.246 301 G HA3 -0.146 3.814 3.960 0.000 0.000 0.246 301 G C 0.605 175.503 174.900 -0.004 0.000 1.073 301 G CA 0.104 45.202 45.100 -0.004 0.000 0.643 301 G HN 1.023 nan 8.290 nan 0.000 0.525 302 G N 0.000 108.848 108.800 0.081 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 45.150 45.100 0.084 0.000 0.000 302 G HN 0.000 nan 8.290 nan 0.000 0.000