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 1p3b_1_F DATA FIRST_RESID 222 DATA SEQUENCE LRDNIQGITK PAIRRLARRG GVKAISGLIY 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 54.843 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 0.273 120.777 120.500 0.006 0.000 2.580 223 R HA 0.171 4.511 4.340 0.000 0.000 0.169 223 R C 0.210 176.515 176.300 0.008 0.000 1.399 223 R CA -0.179 55.924 56.100 0.006 0.000 1.206 223 R CB 0.324 30.627 30.300 0.005 0.000 1.215 223 R HN 0.329 nan 8.270 nan 0.000 0.486 224 D N 1.022 121.426 120.400 0.007 0.000 2.460 224 D HA 0.135 4.775 4.640 0.000 0.000 0.229 224 D C 0.410 176.715 176.300 0.009 0.000 1.170 224 D CA -0.000 54.005 54.000 0.008 0.000 0.827 224 D CB -0.094 40.709 40.800 0.006 0.000 0.973 224 D HN 0.130 nan 8.370 nan 0.000 0.496 225 N N 0.415 119.121 118.700 0.010 0.000 2.405 225 N HA -0.195 4.546 4.740 0.000 0.000 0.189 225 N C 1.591 177.110 175.510 0.015 0.000 1.021 225 N CA 0.416 53.473 53.050 0.011 0.000 0.891 225 N CB 0.169 38.664 38.487 0.012 0.000 0.955 225 N HN 0.355 nan 8.380 nan 0.000 0.443 226 I N 1.517 122.097 120.570 0.017 0.000 2.756 226 I HA -0.147 4.023 4.170 0.000 0.000 0.262 226 I C 1.640 177.769 176.117 0.020 0.000 1.225 226 I CA 1.043 62.356 61.300 0.022 0.000 1.472 226 I CB -0.040 37.976 38.000 0.025 0.000 1.094 226 I HN -0.016 nan 8.210 nan 0.000 0.454 227 Q N -0.136 119.673 119.800 0.014 0.000 2.444 227 Q HA 0.174 4.514 4.340 0.000 0.000 0.206 227 Q C 1.979 177.981 176.000 0.003 0.000 0.948 227 Q CA 0.779 56.587 55.803 0.008 0.000 0.946 227 Q CB -0.139 28.601 28.738 0.004 0.000 1.027 227 Q HN 0.578 nan 8.270 nan 0.000 0.513 228 G N 0.538 109.342 108.800 0.007 0.000 2.679 228 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 228 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 228 G C 0.761 175.665 174.900 0.006 0.000 1.137 228 G CA -0.058 45.045 45.100 0.005 0.000 0.787 228 G HN 0.170 nan 8.290 nan 0.000 0.534 229 I N 3.426 124.003 120.570 0.012 0.000 2.206 229 I HA 0.131 4.301 4.170 0.000 0.000 0.292 229 I C 1.161 177.284 176.117 0.010 0.000 1.156 229 I CA -0.804 60.506 61.300 0.017 0.000 1.356 229 I CB -1.137 36.880 38.000 0.029 0.000 1.494 229 I HN -0.009 nan 8.210 nan 0.000 0.601 230 T N 0.585 115.135 114.554 -0.007 0.000 2.855 230 T HA 0.038 4.388 4.350 0.000 0.000 0.314 230 T C 1.364 176.029 174.700 -0.058 0.000 1.077 230 T CA -0.188 61.889 62.100 -0.038 0.000 1.095 230 T CB 1.580 70.423 68.868 -0.041 0.000 0.987 230 T HN 0.619 nan 8.240 nan 0.000 0.546 231 K N 1.997 122.298 120.400 -0.165 0.000 2.034 231 K HA -0.117 4.203 4.320 0.000 0.000 0.214 231 K C -0.804 175.713 176.600 -0.139 0.000 1.051 231 K CA 1.747 57.820 56.287 -0.356 0.000 0.931 231 K CB -1.317 30.806 32.500 -0.629 0.000 0.715 231 K HN 0.467 nan 8.250 nan 0.000 0.446 232 P HA -0.220 nan 4.420 nan 0.000 0.215 232 P C 1.026 178.332 177.300 0.011 0.000 1.163 232 P CA 2.334 65.416 63.100 -0.030 0.000 0.894 232 P CB -0.125 31.555 31.700 -0.034 0.000 0.791 233 A N -0.716 122.109 122.820 0.008 0.000 1.883 233 A HA -0.222 4.098 4.320 0.000 0.000 0.217 233 A C 2.199 179.811 177.584 0.047 0.000 1.186 233 A CA 1.874 53.924 52.037 0.022 0.000 0.624 233 A CB -1.747 17.262 19.000 0.015 0.000 0.822 233 A HN 0.136 nan 8.150 nan 0.000 0.444 234 I N -1.160 119.461 120.570 0.086 0.000 2.454 234 I HA -0.233 3.937 4.170 0.000 0.000 0.254 234 I C 2.691 178.893 176.117 0.142 0.000 1.156 234 I CA 1.557 62.938 61.300 0.135 0.000 1.433 234 I CB -0.389 37.777 38.000 0.277 0.000 1.082 234 I HN 0.401 nan 8.210 nan 0.000 0.432 235 R N 1.331 121.931 120.500 0.167 0.000 2.062 235 R HA -0.095 4.245 4.340 0.000 0.000 0.229 235 R C 2.488 178.826 176.300 0.064 0.000 1.128 235 R CA 1.036 57.219 56.100 0.138 0.000 0.960 235 R CB -0.057 30.324 30.300 0.135 0.000 0.855 235 R HN 0.239 nan 8.270 nan 0.000 0.432 236 R N 0.400 120.927 120.500 0.046 0.000 2.096 236 R HA -0.154 4.186 4.340 0.000 0.000 0.240 236 R C 2.440 178.750 176.300 0.017 0.000 1.139 236 R CA 1.766 57.882 56.100 0.025 0.000 0.952 236 R CB -0.507 29.804 30.300 0.018 0.000 0.854 236 R HN 0.268 nan 8.270 nan 0.000 0.436 237 L N -0.000 121.233 121.223 0.017 0.000 2.012 237 L HA -0.200 4.140 4.340 0.000 0.000 0.210 237 L C 2.659 179.525 176.870 -0.007 0.000 1.073 237 L CA 1.411 56.251 54.840 -0.000 0.000 0.748 237 L CB -0.550 41.506 42.059 -0.005 0.000 0.891 237 L HN 0.274 nan 8.230 nan 0.000 0.431 238 A N -0.663 122.157 122.820 0.000 0.000 2.019 238 A HA -0.159 4.161 4.320 0.000 0.000 0.219 238 A C 2.338 179.917 177.584 -0.007 0.000 1.164 238 A CA 1.096 53.126 52.037 -0.012 0.000 0.644 238 A CB -0.334 18.655 19.000 -0.017 0.000 0.805 238 A HN 0.242 nan 8.150 nan 0.000 0.449 239 R N -0.424 120.078 120.500 0.003 0.000 2.062 239 R HA -0.088 4.252 4.340 0.000 0.000 0.231 239 R C 2.283 178.581 176.300 -0.003 0.000 1.136 239 R CA 1.636 57.737 56.100 0.003 0.000 0.948 239 R CB -0.796 29.509 30.300 0.009 0.000 0.845 239 R HN 0.652 nan 8.270 nan 0.000 0.430 240 R N 0.250 120.748 120.500 -0.004 0.000 2.159 240 R HA -0.098 4.242 4.340 0.000 0.000 0.237 240 R C 1.884 178.177 176.300 -0.012 0.000 1.131 240 R CA 1.649 57.744 56.100 -0.007 0.000 0.982 240 R CB -0.474 29.822 30.300 -0.008 0.000 0.868 240 R HN 0.316 nan 8.270 nan 0.000 0.453 241 G N -1.356 107.435 108.800 -0.015 0.000 2.920 241 G HA2 0.104 4.064 3.960 0.000 0.000 0.208 241 G HA3 0.104 4.064 3.960 0.000 0.000 0.208 241 G C 0.833 175.723 174.900 -0.017 0.000 1.159 241 G CA 0.349 45.437 45.100 -0.020 0.000 0.784 241 G HN 0.544 nan 8.290 nan 0.000 0.535 242 G N -1.149 107.644 108.800 -0.012 0.000 2.136 242 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 242 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 242 G C 0.216 175.109 174.900 -0.012 0.000 0.989 242 G CA 0.123 45.217 45.100 -0.010 0.000 0.682 242 G HN 0.663 nan 8.290 nan 0.000 0.522 243 V N 0.599 120.505 119.914 -0.014 0.000 2.488 243 V HA 0.404 4.524 4.120 0.000 0.000 0.277 243 V C 1.478 177.566 176.094 -0.009 0.000 1.046 243 V CA 0.949 63.239 62.300 -0.016 0.000 0.986 243 V CB 1.489 33.297 31.823 -0.025 0.000 0.989 243 V HN 0.484 nan 8.190 nan 0.000 0.475 244 K N 4.773 125.168 120.400 -0.009 0.000 2.202 244 K HA 0.367 4.687 4.320 0.000 0.000 0.201 244 K C 0.605 177.205 176.600 -0.001 0.000 1.051 244 K CA 0.982 57.267 56.287 -0.003 0.000 0.977 244 K CB 0.357 32.855 32.500 -0.003 0.000 0.792 244 K HN 0.752 nan 8.250 nan 0.000 0.469 245 A N 1.054 123.870 122.820 -0.008 0.000 2.356 245 A HA 0.643 4.964 4.320 0.000 0.000 0.310 245 A C -1.144 176.425 177.584 -0.024 0.000 1.075 245 A CA -0.821 51.212 52.037 -0.007 0.000 0.746 245 A CB 0.795 19.791 19.000 -0.007 0.000 1.221 245 A HN 0.246 nan 8.150 nan 0.000 0.443 246 I N 1.887 122.444 120.570 -0.023 0.000 2.418 246 I HA 0.296 4.466 4.170 0.000 0.000 0.287 246 I C 0.679 176.751 176.117 -0.075 0.000 1.008 246 I CA -0.532 60.721 61.300 -0.078 0.000 1.104 246 I CB 1.971 39.905 38.000 -0.110 0.000 1.264 246 I HN 0.638 nan 8.210 nan 0.000 0.438 247 S N 3.825 119.464 115.700 -0.101 0.000 2.573 247 S HA 0.143 4.613 4.470 0.000 0.000 0.277 247 S C 1.502 176.056 174.600 -0.077 0.000 1.346 247 S CA 0.308 58.468 58.200 -0.066 0.000 1.034 247 S CB 1.209 64.369 63.200 -0.066 0.000 0.879 247 S HN 0.849 nan 8.310 nan 0.000 0.528 248 G N 2.786 111.598 108.800 0.020 0.000 2.448 248 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 248 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 248 G C 1.098 176.055 174.900 0.095 0.000 1.127 248 G CA 0.590 45.761 45.100 0.119 0.000 0.766 248 G HN 0.712 nan 8.290 nan 0.000 0.552 249 L N 0.730 121.952 121.223 -0.002 0.000 2.554 249 L HA 0.141 4.481 4.340 0.000 0.000 0.226 249 L C 2.271 179.093 176.870 -0.080 0.000 1.137 249 L CA -0.362 54.473 54.840 -0.009 0.000 0.863 249 L CB -0.109 41.942 42.059 -0.013 0.000 0.985 249 L HN 0.098 nan 8.230 nan 0.000 0.451 250 I N -0.541 119.885 120.570 -0.240 0.000 2.286 250 I HA -0.276 3.894 4.170 0.000 0.000 0.248 250 I C 2.396 178.332 176.117 -0.302 0.000 1.115 250 I CA 1.806 62.906 61.300 -0.333 0.000 1.392 250 I CB -0.953 36.744 38.000 -0.505 0.000 1.065 250 I HN 0.258 nan 8.210 nan 0.000 0.418 251 Y N 1.146 121.443 120.300 -0.004 0.000 2.145 251 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 251 Y C 2.667 178.566 175.900 -0.002 0.000 1.145 251 Y CA 1.032 59.130 58.100 -0.004 0.000 1.148 251 Y CB -0.504 37.954 38.460 -0.003 0.000 0.981 251 Y HN 0.105 nan 8.280 nan 0.000 0.507 252 E N 0.283 120.566 120.200 0.139 0.000 2.150 252 E HA -0.181 4.169 4.350 0.000 0.000 0.193 252 E C 2.035 178.660 176.600 0.041 0.000 0.985 252 E CA 0.995 57.444 56.400 0.080 0.000 0.814 252 E CB -0.140 29.598 29.700 0.064 0.000 0.752 252 E HN 0.447 nan 8.360 nan 0.000 0.466 253 E N 0.220 120.427 120.200 0.013 0.000 2.077 253 E HA -0.110 4.241 4.350 0.000 0.000 0.193 253 E C 1.884 178.483 176.600 -0.002 0.000 0.989 253 E CA 1.711 58.108 56.400 -0.005 0.000 0.800 253 E CB -0.212 29.469 29.700 -0.031 0.000 0.746 253 E HN 0.107 nan 8.360 nan 0.000 0.452 254 T N 0.379 114.929 114.554 -0.007 0.000 2.708 254 T HA -0.096 4.254 4.350 0.000 0.000 0.266 254 T C 1.829 176.543 174.700 0.023 0.000 1.037 254 T CA 1.366 63.466 62.100 -0.001 0.000 1.146 254 T CB -0.212 68.654 68.868 -0.003 0.000 0.865 254 T HN 0.177 nan 8.240 nan 0.000 0.435 255 R N 0.599 121.125 120.500 0.044 0.000 2.091 255 R HA -0.049 4.291 4.340 0.000 0.000 0.238 255 R C 2.885 179.209 176.300 0.040 0.000 1.136 255 R CA 1.340 57.467 56.100 0.045 0.000 0.959 255 R CB -0.822 29.508 30.300 0.051 0.000 0.856 255 R HN 0.456 nan 8.270 nan 0.000 0.437 256 G N 0.696 109.516 108.800 0.034 0.000 2.459 256 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 256 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 256 G C 1.490 176.414 174.900 0.039 0.000 1.183 256 G CA 0.899 46.018 45.100 0.032 0.000 0.776 256 G HN 0.139 nan 8.290 nan 0.000 0.552 257 V N 0.755 120.689 119.914 0.034 0.000 2.332 257 V HA -0.155 3.965 4.120 0.000 0.000 0.248 257 V C 2.702 178.842 176.094 0.076 0.000 1.055 257 V CA 1.701 64.027 62.300 0.044 0.000 1.038 257 V CB -0.513 31.321 31.823 0.017 0.000 0.651 257 V HN 0.348 nan 8.190 nan 0.000 0.450 258 L N 0.509 121.767 121.223 0.059 0.000 1.994 258 L HA -0.172 4.168 4.340 0.000 0.000 0.208 258 L C 2.421 179.375 176.870 0.140 0.000 1.071 258 L CA 2.362 57.254 54.840 0.088 0.000 0.745 258 L CB -0.921 41.166 42.059 0.046 0.000 0.892 258 L HN 0.256 nan 8.230 nan 0.000 0.431 259 K N -1.029 119.425 120.400 0.089 0.000 2.059 259 K HA -0.192 4.128 4.320 0.000 0.000 0.212 259 K C 1.867 178.513 176.600 0.077 0.000 1.050 259 K CA 2.265 58.596 56.287 0.073 0.000 0.927 259 K CB -0.367 32.162 32.500 0.048 0.000 0.714 259 K HN 0.305 nan 8.250 nan 0.000 0.447 260 V N 0.640 120.603 119.914 0.082 0.000 2.343 260 V HA -0.213 3.908 4.120 0.000 0.000 0.247 260 V C 1.985 178.125 176.094 0.077 0.000 1.051 260 V CA 1.909 64.249 62.300 0.065 0.000 1.036 260 V CB -0.664 31.197 31.823 0.064 0.000 0.654 260 V HN 0.333 nan 8.190 nan 0.000 0.451 261 F N 0.586 120.535 119.950 -0.001 0.000 2.025 261 F HA -0.239 4.288 4.527 0.000 0.000 0.297 261 F C 2.158 177.956 175.800 -0.002 0.000 1.132 261 F CA 1.902 59.900 58.000 -0.002 0.000 1.191 261 F CB -0.470 38.527 39.000 -0.004 0.000 0.963 261 F HN -0.006 nan 8.300 nan 0.000 0.481 262 L N 0.138 121.422 121.223 0.102 0.000 1.990 262 L HA -0.288 4.052 4.340 0.000 0.000 0.213 262 L C 2.480 179.299 176.870 -0.084 0.000 1.072 262 L CA 2.124 56.961 54.840 -0.004 0.000 0.755 262 L CB -0.987 41.124 42.059 0.087 0.000 0.889 262 L HN 0.269 nan 8.230 nan 0.000 0.432 263 E N -0.058 120.118 120.200 -0.040 0.000 2.070 263 E HA -0.248 4.102 4.350 0.000 0.000 0.197 263 E C 1.963 178.514 176.600 -0.083 0.000 1.004 263 E CA 1.478 57.851 56.400 -0.045 0.000 0.805 263 E CB -0.243 29.445 29.700 -0.021 0.000 0.744 263 E HN 0.497 nan 8.360 nan 0.000 0.451 264 N N 0.376 119.004 118.700 -0.120 0.000 2.166 264 N HA -0.125 4.615 4.740 0.000 0.000 0.186 264 N C 1.971 177.372 175.510 -0.181 0.000 1.019 264 N CA 1.060 54.024 53.050 -0.143 0.000 0.856 264 N CB -0.183 38.209 38.487 -0.157 0.000 0.993 264 N HN 0.045 nan 8.380 nan 0.000 0.426 265 V N 1.557 121.303 119.914 -0.279 0.000 2.302 265 V HA -0.079 4.041 4.120 0.000 0.000 0.243 265 V C 2.347 178.372 176.094 -0.114 0.000 1.036 265 V CA 0.945 63.099 62.300 -0.244 0.000 1.020 265 V CB -0.420 31.177 31.823 -0.378 0.000 0.657 265 V HN 0.140 nan 8.190 nan 0.000 0.453 266 I N 0.161 120.673 120.570 -0.096 0.000 2.208 266 I HA -0.301 3.869 4.170 0.000 0.000 0.245 266 I C 2.750 178.849 176.117 -0.029 0.000 1.097 266 I CA 1.963 63.237 61.300 -0.044 0.000 1.363 266 I CB -0.461 37.520 38.000 -0.031 0.000 1.051 266 I HN 0.281 nan 8.210 nan 0.000 0.413 267 R N 1.280 121.753 120.500 -0.044 0.000 2.122 267 R HA -0.259 4.081 4.340 0.000 0.000 0.236 267 R C 1.934 178.209 176.300 -0.042 0.000 1.129 267 R CA 2.685 58.760 56.100 -0.041 0.000 0.925 267 R CB -0.385 29.885 30.300 -0.051 0.000 0.850 267 R HN 0.256 nan 8.270 nan 0.000 0.431 268 D N 0.246 120.618 120.400 -0.048 0.000 2.106 268 D HA -0.183 4.457 4.640 0.000 0.000 0.191 268 D C 1.863 178.176 176.300 0.023 0.000 0.997 268 D CA 1.833 55.797 54.000 -0.059 0.000 0.834 268 D CB -0.626 40.170 40.800 -0.005 0.000 0.956 268 D HN 0.478 nan 8.370 nan 0.000 0.448 269 A N 0.558 123.441 122.820 0.105 0.000 1.896 269 A HA -0.249 4.071 4.320 0.000 0.000 0.220 269 A C 2.537 180.206 177.584 0.142 0.000 1.206 269 A CA 2.184 54.325 52.037 0.173 0.000 0.647 269 A CB -1.069 17.973 19.000 0.070 0.000 0.828 269 A HN 0.185 nan 8.150 nan 0.000 0.455 270 V N -0.427 119.522 119.914 0.059 0.000 2.490 270 V HA -0.210 3.910 4.120 0.000 0.000 0.250 270 V C 2.699 178.812 176.094 0.033 0.000 1.061 270 V CA 2.363 64.689 62.300 0.044 0.000 1.064 270 V CB -1.164 30.669 31.823 0.016 0.000 0.670 270 V HN 0.660 nan 8.190 nan 0.000 0.461 271 T N -0.987 113.553 114.554 -0.024 0.000 2.746 271 T HA -0.219 4.131 4.350 0.000 0.000 0.267 271 T C 1.722 176.384 174.700 -0.064 0.000 1.039 271 T CA 1.839 63.886 62.100 -0.087 0.000 1.142 271 T CB -0.374 68.370 68.868 -0.207 0.000 0.866 271 T HN 0.516 nan 8.240 nan 0.000 0.444 272 Y N 1.638 121.977 120.300 0.065 0.000 2.181 272 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 272 Y C 3.021 178.994 175.900 0.122 0.000 1.146 272 Y CA 1.227 59.388 58.100 0.102 0.000 1.164 272 Y CB -0.715 37.824 38.460 0.131 0.000 0.982 272 Y HN 0.200 nan 8.280 nan 0.000 0.515 273 T N -0.203 114.489 114.554 0.229 0.000 2.652 273 T HA -0.218 4.133 4.350 0.000 0.000 0.267 273 T C 1.576 176.347 174.700 0.117 0.000 1.039 273 T CA 1.765 63.954 62.100 0.149 0.000 1.153 273 T CB -0.384 68.541 68.868 0.095 0.000 0.863 273 T HN 0.414 nan 8.240 nan 0.000 0.428 274 E N 0.319 120.573 120.200 0.089 0.000 2.070 274 E HA -0.246 4.104 4.350 0.000 0.000 0.197 274 E C 2.175 178.814 176.600 0.064 0.000 1.004 274 E CA 1.560 57.995 56.400 0.058 0.000 0.805 274 E CB -0.344 29.378 29.700 0.037 0.000 0.744 274 E HN 0.606 nan 8.360 nan 0.000 0.451 275 H N 0.457 119.543 119.070 0.027 0.000 2.422 275 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 275 H C 1.641 177.000 175.328 0.051 0.000 1.098 275 H CA 1.651 57.717 56.048 0.031 0.000 1.315 275 H CB -0.005 29.779 29.762 0.036 0.000 1.382 275 H HN 0.154 nan 8.280 nan 0.000 0.523 276 A N 0.075 122.960 122.820 0.109 0.000 2.238 276 A HA 0.088 4.408 4.320 0.000 0.000 0.208 276 A C 0.749 178.336 177.584 0.005 0.000 1.177 276 A CA 0.455 52.532 52.037 0.066 0.000 0.804 276 A CB -0.260 18.821 19.000 0.135 0.000 0.823 276 A HN 0.539 nan 8.150 nan 0.000 0.482 277 K N -0.704 119.685 120.400 -0.018 0.000 3.096 277 K HA -0.182 4.138 4.320 0.000 0.000 0.266 277 K C -0.297 176.306 176.600 0.005 0.000 1.043 277 K CA 0.869 57.145 56.287 -0.019 0.000 0.758 277 K CB -1.154 31.322 32.500 -0.041 0.000 1.260 277 K HN 0.669 nan 8.250 nan 0.000 0.481 278 R N -0.136 120.378 120.500 0.024 0.000 2.873 278 R HA 0.365 4.705 4.340 0.000 0.000 0.264 278 R C 0.729 177.044 176.300 0.025 0.000 1.026 278 R CA -0.944 55.172 56.100 0.027 0.000 1.002 278 R CB 0.962 31.286 30.300 0.040 0.000 1.174 278 R HN -0.003 nan 8.270 nan 0.000 0.488 279 K N 0.064 120.476 120.400 0.021 0.000 2.367 279 K HA 0.134 4.454 4.320 0.000 0.000 0.195 279 K C -0.192 176.420 176.600 0.021 0.000 1.060 279 K CA 0.465 56.763 56.287 0.019 0.000 1.022 279 K CB 1.045 33.553 32.500 0.013 0.000 0.894 279 K HN 0.467 nan 8.250 nan 0.000 0.540 280 T N 1.940 116.509 114.554 0.024 0.000 2.767 280 T HA 0.223 4.574 4.350 0.000 0.000 0.288 280 T C -0.062 174.656 174.700 0.030 0.000 0.963 280 T CA -0.523 61.591 62.100 0.024 0.000 1.019 280 T CB 2.103 70.984 68.868 0.021 0.000 0.923 280 T HN -0.244 nan 8.240 nan 0.000 0.468 281 V N 5.170 125.100 119.914 0.026 0.000 2.405 281 V HA 0.223 4.343 4.120 0.000 0.000 0.264 281 V C 1.323 177.427 176.094 0.017 0.000 1.048 281 V CA -0.667 61.650 62.300 0.029 0.000 0.966 281 V CB -0.163 31.673 31.823 0.021 0.000 1.015 281 V HN 1.106 nan 8.190 nan 0.000 0.477 282 T N 2.622 117.186 114.554 0.017 0.000 2.828 282 T HA 0.466 4.817 4.350 0.000 0.000 0.290 282 T C 1.315 175.995 174.700 -0.033 0.000 1.019 282 T CA 0.014 62.112 62.100 -0.003 0.000 1.031 282 T CB 1.580 70.444 68.868 -0.007 0.000 1.001 282 T HN 0.669 nan 8.240 nan 0.000 0.531 283 A N 1.273 124.071 122.820 -0.037 0.000 2.066 283 A HA 0.081 4.401 4.320 0.000 0.000 0.218 283 A C 2.311 179.808 177.584 -0.146 0.000 1.157 283 A CA 0.637 52.636 52.037 -0.063 0.000 0.670 283 A CB -0.749 18.268 19.000 0.029 0.000 0.804 283 A HN 0.762 nan 8.150 nan 0.000 0.453 284 M N 0.145 119.625 119.600 -0.200 0.000 2.175 284 M HA -0.087 4.393 4.480 0.000 0.000 0.264 284 M C 1.281 177.247 176.300 -0.555 0.000 1.063 284 M CA 1.128 56.143 55.300 -0.476 0.000 1.119 284 M CB -1.314 31.003 32.600 -0.471 0.000 1.377 284 M HN 0.347 nan 8.290 nan 0.000 0.415 285 D N 0.180 120.449 120.400 -0.219 0.000 2.116 285 D HA -0.134 4.506 4.640 0.000 0.000 0.193 285 D C 2.215 178.487 176.300 -0.047 0.000 0.998 285 D CA 1.276 55.251 54.000 -0.042 0.000 0.836 285 D CB -0.313 40.531 40.800 0.073 0.000 0.951 285 D HN 0.172 nan 8.370 nan 0.000 0.449 286 V N 0.770 120.631 119.914 -0.087 0.000 2.343 286 V HA -0.190 3.930 4.120 0.000 0.000 0.247 286 V C 2.706 178.734 176.094 -0.110 0.000 1.051 286 V CA 0.932 63.184 62.300 -0.081 0.000 1.036 286 V CB -0.454 31.296 31.823 -0.122 0.000 0.654 286 V HN 0.044 nan 8.190 nan 0.000 0.451 287 V N -0.839 118.953 119.914 -0.203 0.000 2.287 287 V HA -0.313 3.807 4.120 0.000 0.000 0.248 287 V C 2.164 178.201 176.094 -0.095 0.000 1.053 287 V CA 2.275 64.469 62.300 -0.177 0.000 1.027 287 V CB -0.761 30.910 31.823 -0.254 0.000 0.646 287 V HN 0.567 nan 8.190 nan 0.000 0.447 288 Y N 0.001 120.207 120.300 -0.156 0.000 2.181 288 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 288 Y C 2.569 178.425 175.900 -0.073 0.000 1.146 288 Y CA 0.693 58.636 58.100 -0.262 0.000 1.164 288 Y CB -0.424 37.564 38.460 -0.787 0.000 0.982 288 Y HN 0.263 nan 8.280 nan 0.000 0.515 289 A N 0.622 123.548 122.820 0.177 0.000 1.865 289 A HA -0.195 4.125 4.320 0.000 0.000 0.217 289 A C 2.189 179.830 177.584 0.094 0.000 1.191 289 A CA 1.553 53.721 52.037 0.217 0.000 0.623 289 A CB -1.126 17.960 19.000 0.142 0.000 0.826 289 A HN 0.464 nan 8.150 nan 0.000 0.444 290 L N -0.764 120.483 121.223 0.041 0.000 2.042 290 L HA -0.238 4.102 4.340 0.000 0.000 0.210 290 L C 2.686 179.588 176.870 0.053 0.000 1.076 290 L CA 2.087 56.941 54.840 0.024 0.000 0.749 290 L CB -0.386 41.684 42.059 0.017 0.000 0.893 290 L HN 0.482 nan 8.230 nan 0.000 0.432 291 K N -0.008 120.440 120.400 0.081 0.000 2.097 291 K HA -0.160 4.160 4.320 0.000 0.000 0.205 291 K C 2.297 178.943 176.600 0.077 0.000 1.050 291 K CA 1.033 57.372 56.287 0.087 0.000 0.938 291 K CB 0.047 32.617 32.500 0.117 0.000 0.718 291 K HN 0.170 nan 8.250 nan 0.000 0.442 292 R N 0.349 120.908 120.500 0.099 0.000 2.091 292 R HA -0.136 4.204 4.340 0.000 0.000 0.238 292 R C 2.048 178.376 176.300 0.046 0.000 1.136 292 R CA 1.560 57.711 56.100 0.085 0.000 0.959 292 R CB -0.155 30.219 30.300 0.124 0.000 0.856 292 R HN 0.415 nan 8.270 nan 0.000 0.437 293 Q N -0.435 119.385 119.800 0.033 0.000 2.482 293 Q HA 0.045 4.385 4.340 0.000 0.000 0.209 293 Q C 0.760 176.777 176.000 0.028 0.000 0.961 293 Q CA 0.703 56.513 55.803 0.012 0.000 0.945 293 Q CB 0.680 29.401 28.738 -0.028 0.000 1.012 293 Q HN 0.578 nan 8.270 nan 0.000 0.515 294 G N 2.141 110.963 108.800 0.036 0.000 2.176 294 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 294 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 294 G C 0.284 175.208 174.900 0.039 0.000 1.024 294 G CA -0.014 45.106 45.100 0.035 0.000 0.755 294 G HN 0.166 nan 8.290 nan 0.000 0.507 295 R N 0.627 121.156 120.500 0.049 0.000 2.816 295 R HA 0.203 4.544 4.340 0.000 0.000 0.382 295 R C 0.567 176.894 176.300 0.044 0.000 1.140 295 R CA -0.029 56.109 56.100 0.064 0.000 1.050 295 R CB -0.297 30.081 30.300 0.131 0.000 1.396 295 R HN 0.312 nan 8.270 nan 0.000 0.583 296 T N 2.054 116.623 114.554 0.024 0.000 2.777 296 T HA -0.090 4.260 4.350 0.000 0.000 0.273 296 T C 0.219 174.910 174.700 -0.014 0.000 1.016 296 T CA 0.672 62.785 62.100 0.021 0.000 1.156 296 T CB 0.200 69.070 68.868 0.003 0.000 1.019 296 T HN 0.115 nan 8.240 nan 0.000 0.503 297 L N 5.022 126.284 121.223 0.066 0.000 2.346 297 L HA 0.588 4.928 4.340 0.000 0.000 0.276 297 L C -1.350 175.703 176.870 0.306 0.000 1.006 297 L CA -0.772 54.131 54.840 0.105 0.000 0.817 297 L CB 1.050 43.163 42.059 0.091 0.000 1.272 297 L HN 0.447 nan 8.230 nan 0.000 0.421 298 Y N 3.120 123.489 120.300 0.115 0.000 2.457 298 Y HA 0.647 5.197 4.550 0.001 0.000 0.333 298 Y C 1.208 177.193 175.900 0.141 0.000 1.119 298 Y CA -1.121 57.039 58.100 0.101 0.000 1.143 298 Y CB 1.963 40.459 38.460 0.059 0.000 1.230 298 Y HN 0.744 nan 8.280 nan 0.000 0.469 299 G N 0.917 109.839 108.800 0.204 0.000 2.184 299 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 299 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 299 G C -0.108 174.630 174.900 -0.269 0.000 0.995 299 G CA -0.245 44.846 45.100 -0.015 0.000 0.651 299 G HN 0.444 nan 8.290 nan 0.000 0.511 300 F N 0.758 120.716 119.950 0.013 0.000 2.810 300 F HA 0.514 5.041 4.527 0.000 0.000 0.353 300 F C 1.490 177.263 175.800 -0.045 0.000 1.227 300 F CA 0.207 58.198 58.000 -0.016 0.000 1.210 300 F CB 1.270 40.260 39.000 -0.017 0.000 1.039 300 F HN 0.830 nan 8.300 nan 0.000 0.509 301 G N 0.003 108.836 108.800 0.055 0.000 2.134 301 G HA2 0.214 4.174 3.960 0.000 0.000 0.209 301 G HA3 0.214 4.174 3.960 0.000 0.000 0.209 301 G C 0.307 175.206 174.900 -0.002 0.000 0.993 301 G CA -0.140 44.963 45.100 0.006 0.000 0.669 301 G HN 1.086 nan 8.290 nan 0.000 0.519 302 G N 0.000 108.819 108.800 0.031 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 45.125 45.100 0.041 0.000 0.000 302 G HN 0.000 nan 8.290 nan 0.000 0.000