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 1p3p_1_F DATA FIRST_RESID 221 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGIKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 221 V HA 0.000 nan 4.120 nan 0.000 0.244 221 V C 0.000 176.097 176.094 0.005 0.000 1.182 221 V CA 0.000 62.303 62.300 0.004 0.000 1.235 221 V CB 0.000 31.825 31.823 0.004 0.000 1.184 222 L N 3.622 124.848 121.223 0.006 0.000 2.455 222 L HA 0.434 4.774 4.340 0.000 0.000 0.272 222 L C 1.275 178.149 176.870 0.007 0.000 1.174 222 L CA 0.496 55.339 54.840 0.006 0.000 0.869 222 L CB 0.324 42.388 42.059 0.007 0.000 1.130 222 L HN 0.600 nan 8.230 nan 0.000 0.474 223 R N 0.865 121.369 120.500 0.007 0.000 2.411 223 R HA 0.082 4.422 4.340 0.000 0.000 0.176 223 R C 0.191 176.496 176.300 0.008 0.000 1.072 223 R CA -0.083 56.021 56.100 0.007 0.000 1.132 223 R CB 0.252 30.555 30.300 0.006 0.000 1.203 223 R HN 0.564 nan 8.270 nan 0.000 0.537 224 D N 0.451 120.856 120.400 0.008 0.000 2.892 224 D HA 0.168 4.808 4.640 0.000 0.000 0.291 224 D C 0.092 176.399 176.300 0.011 0.000 1.341 224 D CA -0.055 53.951 54.000 0.010 0.000 0.844 224 D CB -0.039 40.766 40.800 0.008 0.000 1.093 224 D HN 0.069 nan 8.370 nan 0.000 0.480 225 N N 0.492 119.199 118.700 0.012 0.000 2.443 225 N HA -0.137 4.603 4.740 0.000 0.000 0.184 225 N C 1.661 177.181 175.510 0.016 0.000 1.037 225 N CA 0.294 53.351 53.050 0.013 0.000 0.896 225 N CB 0.333 38.827 38.487 0.013 0.000 0.959 225 N HN 0.365 nan 8.380 nan 0.000 0.442 226 I N 1.822 122.403 120.570 0.019 0.000 2.657 226 I HA -0.195 3.975 4.170 0.000 0.000 0.261 226 I C 1.657 177.788 176.117 0.023 0.000 1.212 226 I CA 1.216 62.530 61.300 0.024 0.000 1.453 226 I CB -0.121 37.894 38.000 0.026 0.000 1.092 226 I HN -0.002 nan 8.210 nan 0.000 0.452 227 Q N -0.145 119.665 119.800 0.017 0.000 2.444 227 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 227 Q C 2.006 178.011 176.000 0.008 0.000 0.948 227 Q CA 0.839 56.650 55.803 0.013 0.000 0.946 227 Q CB -0.230 28.512 28.738 0.008 0.000 1.027 227 Q HN 0.598 nan 8.270 nan 0.000 0.513 228 G N 0.326 109.132 108.800 0.010 0.000 2.744 228 G HA2 -0.030 3.930 3.960 0.000 0.000 0.211 228 G HA3 -0.030 3.930 3.960 0.000 0.000 0.211 228 G C 0.721 175.626 174.900 0.009 0.000 1.143 228 G CA -0.116 44.988 45.100 0.007 0.000 0.788 228 G HN 0.159 nan 8.290 nan 0.000 0.534 229 I N 3.651 124.230 120.570 0.015 0.000 2.241 229 I HA 0.137 4.307 4.170 0.000 0.000 0.294 229 I C 1.011 177.139 176.117 0.018 0.000 1.145 229 I CA -0.699 60.614 61.300 0.021 0.000 1.261 229 I CB -1.056 36.964 38.000 0.032 0.000 1.475 229 I HN -0.027 nan 8.210 nan 0.000 0.533 230 T N 1.145 115.699 114.554 0.001 0.000 2.856 230 T HA 0.065 4.415 4.350 0.000 0.000 0.306 230 T C 1.308 175.979 174.700 -0.048 0.000 1.062 230 T CA -0.458 61.625 62.100 -0.028 0.000 1.083 230 T CB 1.631 70.478 68.868 -0.035 0.000 0.984 230 T HN 0.608 nan 8.240 nan 0.000 0.542 231 K N 1.357 121.668 120.400 -0.149 0.000 2.063 231 K HA -0.087 4.233 4.320 0.000 0.000 0.208 231 K C -0.869 175.615 176.600 -0.194 0.000 1.048 231 K CA 1.308 57.380 56.287 -0.358 0.000 0.928 231 K CB -1.146 30.992 32.500 -0.602 0.000 0.713 231 K HN 0.453 nan 8.250 nan 0.000 0.442 232 P HA -0.057 nan 4.420 nan 0.000 0.219 232 P C 0.741 178.039 177.300 -0.004 0.000 1.150 232 P CA 1.505 64.575 63.100 -0.051 0.000 0.814 232 P CB 0.057 31.729 31.700 -0.046 0.000 0.787 233 A N -0.629 122.192 122.820 0.001 0.000 1.929 233 A HA -0.107 4.213 4.320 0.000 0.000 0.216 233 A C 2.128 179.740 177.584 0.045 0.000 1.176 233 A CA 1.101 53.149 52.037 0.019 0.000 0.628 233 A CB -1.479 17.529 19.000 0.014 0.000 0.816 233 A HN 0.089 nan 8.150 nan 0.000 0.444 234 I N -0.851 119.770 120.570 0.086 0.000 2.286 234 I HA -0.229 3.941 4.170 0.000 0.000 0.248 234 I C 2.684 178.887 176.117 0.144 0.000 1.115 234 I CA 1.473 62.854 61.300 0.136 0.000 1.392 234 I CB -0.314 37.853 38.000 0.278 0.000 1.065 234 I HN 0.377 nan 8.210 nan 0.000 0.418 235 R N 1.356 121.959 120.500 0.172 0.000 2.075 235 R HA -0.130 4.210 4.340 0.000 0.000 0.232 235 R C 2.451 178.792 176.300 0.067 0.000 1.126 235 R CA 1.275 57.462 56.100 0.145 0.000 0.963 235 R CB -0.077 30.300 30.300 0.128 0.000 0.858 235 R HN 0.274 nan 8.270 nan 0.000 0.435 236 R N 0.260 120.787 120.500 0.045 0.000 2.081 236 R HA -0.110 4.230 4.340 0.000 0.000 0.235 236 R C 2.423 178.734 176.300 0.017 0.000 1.131 236 R CA 1.456 57.571 56.100 0.024 0.000 0.960 236 R CB -0.384 29.925 30.300 0.016 0.000 0.856 236 R HN 0.256 nan 8.270 nan 0.000 0.436 237 L N 0.135 121.369 121.223 0.018 0.000 2.083 237 L HA -0.164 4.177 4.340 0.000 0.000 0.209 237 L C 2.664 179.532 176.870 -0.003 0.000 1.083 237 L CA 1.271 56.112 54.840 0.001 0.000 0.752 237 L CB -0.516 41.540 42.059 -0.005 0.000 0.899 237 L HN 0.236 nan 8.230 nan 0.000 0.433 238 A N -0.418 122.406 122.820 0.007 0.000 1.972 238 A HA -0.172 4.148 4.320 0.000 0.000 0.219 238 A C 2.356 179.939 177.584 -0.001 0.000 1.169 238 A CA 1.201 53.237 52.037 -0.003 0.000 0.635 238 A CB -0.331 18.671 19.000 0.003 0.000 0.810 238 A HN 0.228 nan 8.150 nan 0.000 0.446 239 R N -0.448 120.056 120.500 0.007 0.000 2.070 239 R HA -0.099 4.241 4.340 0.000 0.000 0.233 239 R C 2.286 178.585 176.300 -0.001 0.000 1.137 239 R CA 1.731 57.834 56.100 0.005 0.000 0.945 239 R CB -0.861 29.445 30.300 0.010 0.000 0.845 239 R HN 0.675 nan 8.270 nan 0.000 0.430 240 R N 0.213 120.711 120.500 -0.003 0.000 2.120 240 R HA -0.071 4.269 4.340 0.000 0.000 0.234 240 R C 1.865 178.158 176.300 -0.011 0.000 1.123 240 R CA 1.596 57.692 56.100 -0.006 0.000 0.975 240 R CB -0.478 29.818 30.300 -0.008 0.000 0.866 240 R HN 0.310 nan 8.270 nan 0.000 0.446 241 G N -1.132 107.660 108.800 -0.014 0.000 2.848 241 G HA2 0.110 4.070 3.960 0.000 0.000 0.208 241 G HA3 0.110 4.070 3.960 0.000 0.000 0.208 241 G C 0.748 175.639 174.900 -0.016 0.000 1.152 241 G CA 0.296 45.384 45.100 -0.019 0.000 0.789 241 G HN 0.548 nan 8.290 nan 0.000 0.531 242 G N -0.186 108.608 108.800 -0.011 0.000 2.160 242 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 242 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 242 G C 0.208 175.103 174.900 -0.009 0.000 1.022 242 G CA 0.122 45.216 45.100 -0.009 0.000 0.741 242 G HN 0.481 nan 8.290 nan 0.000 0.508 243 I N -0.071 120.494 120.570 -0.009 0.000 2.331 243 I HA 0.288 4.458 4.170 0.000 0.000 0.292 243 I C 1.312 177.427 176.117 -0.003 0.000 0.998 243 I CA -0.500 60.795 61.300 -0.010 0.000 1.267 243 I CB 1.620 39.611 38.000 -0.016 0.000 1.386 243 I HN 0.135 nan 8.210 nan 0.000 0.476 244 K N 5.582 125.980 120.400 -0.003 0.000 2.128 244 K HA 0.149 4.469 4.320 0.000 0.000 0.202 244 K C 0.773 177.376 176.600 0.005 0.000 1.050 244 K CA 0.600 56.888 56.287 0.002 0.000 0.966 244 K CB 0.507 33.007 32.500 -0.000 0.000 0.759 244 K HN 0.484 nan 8.250 nan 0.000 0.454 245 R N 0.813 121.312 120.500 -0.001 0.000 2.575 245 R HA 0.381 4.721 4.340 0.000 0.000 0.293 245 R C -1.535 174.759 176.300 -0.010 0.000 0.983 245 R CA -0.474 55.627 56.100 0.003 0.000 0.887 245 R CB 1.243 31.544 30.300 0.001 0.000 1.184 245 R HN 0.028 nan 8.270 nan 0.000 0.445 246 I N 2.954 123.523 120.570 -0.001 0.000 2.362 246 I HA 0.192 4.362 4.170 0.000 0.000 0.289 246 I C 0.464 176.554 176.117 -0.045 0.000 0.994 246 I CA -0.551 60.724 61.300 -0.043 0.000 1.158 246 I CB 1.901 39.878 38.000 -0.038 0.000 1.315 246 I HN 0.586 nan 8.210 nan 0.000 0.451 247 S N 4.146 119.796 115.700 -0.083 0.000 2.573 247 S HA 0.132 4.602 4.470 0.000 0.000 0.277 247 S C 1.508 176.065 174.600 -0.070 0.000 1.346 247 S CA 0.179 58.344 58.200 -0.058 0.000 1.034 247 S CB 1.280 64.442 63.200 -0.063 0.000 0.879 247 S HN 0.847 nan 8.310 nan 0.000 0.528 248 G N 2.185 110.996 108.800 0.019 0.000 2.448 248 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 248 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 248 G C 1.148 176.087 174.900 0.066 0.000 1.127 248 G CA 0.587 45.752 45.100 0.108 0.000 0.766 248 G HN 0.722 nan 8.290 nan 0.000 0.552 249 L N 0.579 121.787 121.223 -0.024 0.000 2.554 249 L HA 0.137 4.477 4.340 0.000 0.000 0.226 249 L C 2.338 179.134 176.870 -0.123 0.000 1.137 249 L CA -0.365 54.455 54.840 -0.033 0.000 0.863 249 L CB -0.139 41.904 42.059 -0.026 0.000 0.985 249 L HN 0.080 nan 8.230 nan 0.000 0.451 250 I N -0.236 120.156 120.570 -0.296 0.000 2.286 250 I HA -0.294 3.876 4.170 0.000 0.000 0.248 250 I C 2.429 178.307 176.117 -0.397 0.000 1.115 250 I CA 1.884 62.950 61.300 -0.390 0.000 1.392 250 I CB -0.884 36.803 38.000 -0.522 0.000 1.065 250 I HN 0.256 nan 8.210 nan 0.000 0.418 251 Y N 0.897 121.194 120.300 -0.004 0.000 2.181 251 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 251 Y C 2.613 178.513 175.900 -0.002 0.000 1.146 251 Y CA 0.955 59.053 58.100 -0.004 0.000 1.164 251 Y CB -0.550 37.908 38.460 -0.003 0.000 0.982 251 Y HN 0.116 nan 8.280 nan 0.000 0.515 252 E N 0.371 120.634 120.200 0.106 0.000 2.152 252 E HA -0.182 4.168 4.350 0.000 0.000 0.192 252 E C 2.040 178.657 176.600 0.027 0.000 0.983 252 E CA 1.009 57.449 56.400 0.066 0.000 0.818 252 E CB -0.111 29.621 29.700 0.054 0.000 0.758 252 E HN 0.511 nan 8.360 nan 0.000 0.467 253 E N 0.216 120.413 120.200 -0.005 0.000 2.051 253 E HA -0.118 4.232 4.350 0.000 0.000 0.192 253 E C 1.939 178.532 176.600 -0.011 0.000 0.991 253 E CA 1.843 58.233 56.400 -0.016 0.000 0.799 253 E CB -0.158 29.517 29.700 -0.042 0.000 0.748 253 E HN 0.067 nan 8.360 nan 0.000 0.449 254 T N 0.435 114.976 114.554 -0.023 0.000 2.684 254 T HA -0.149 4.201 4.350 0.000 0.000 0.267 254 T C 1.819 176.528 174.700 0.015 0.000 1.036 254 T CA 1.537 63.630 62.100 -0.012 0.000 1.148 254 T CB -0.244 68.614 68.868 -0.017 0.000 0.863 254 T HN 0.181 nan 8.240 nan 0.000 0.436 255 R N 0.411 120.932 120.500 0.035 0.000 2.091 255 R HA -0.057 4.283 4.340 0.000 0.000 0.238 255 R C 2.896 179.218 176.300 0.036 0.000 1.136 255 R CA 1.382 57.506 56.100 0.040 0.000 0.959 255 R CB -0.782 29.547 30.300 0.049 0.000 0.856 255 R HN 0.454 nan 8.270 nan 0.000 0.437 256 G N 0.363 109.181 108.800 0.030 0.000 2.418 256 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 256 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 256 G C 1.458 176.380 174.900 0.037 0.000 1.158 256 G CA 0.678 45.796 45.100 0.029 0.000 0.771 256 G HN 0.143 nan 8.290 nan 0.000 0.545 257 V N 0.612 120.545 119.914 0.031 0.000 2.427 257 V HA -0.102 4.018 4.120 0.000 0.000 0.248 257 V C 2.649 178.788 176.094 0.075 0.000 1.051 257 V CA 1.609 63.935 62.300 0.042 0.000 1.048 257 V CB -0.250 31.583 31.823 0.016 0.000 0.666 257 V HN 0.379 nan 8.190 nan 0.000 0.456 258 L N 0.509 121.767 121.223 0.058 0.000 2.093 258 L HA -0.110 4.230 4.340 0.000 0.000 0.208 258 L C 2.367 179.316 176.870 0.133 0.000 1.085 258 L CA 2.191 57.084 54.840 0.088 0.000 0.755 258 L CB -0.778 41.306 42.059 0.042 0.000 0.904 258 L HN 0.262 nan 8.230 nan 0.000 0.435 259 K N -0.965 119.486 120.400 0.086 0.000 2.063 259 K HA -0.142 4.178 4.320 0.000 0.000 0.208 259 K C 1.828 178.472 176.600 0.073 0.000 1.048 259 K CA 1.940 58.269 56.287 0.071 0.000 0.928 259 K CB -0.153 32.375 32.500 0.046 0.000 0.713 259 K HN 0.292 nan 8.250 nan 0.000 0.442 260 V N 0.924 120.885 119.914 0.079 0.000 2.427 260 V HA -0.191 3.929 4.120 0.000 0.000 0.248 260 V C 1.979 178.118 176.094 0.074 0.000 1.051 260 V CA 1.750 64.087 62.300 0.062 0.000 1.048 260 V CB -0.604 31.254 31.823 0.058 0.000 0.666 260 V HN 0.348 nan 8.190 nan 0.000 0.456 261 F N 0.465 120.414 119.950 -0.001 0.000 2.069 261 F HA -0.204 4.323 4.527 0.000 0.000 0.298 261 F C 2.111 177.910 175.800 -0.002 0.000 1.113 261 F CA 1.823 59.822 58.000 -0.002 0.000 1.214 261 F CB -0.291 38.707 39.000 -0.004 0.000 0.978 261 F HN 0.004 nan 8.300 nan 0.000 0.474 262 L N 0.147 121.453 121.223 0.138 0.000 2.042 262 L HA -0.240 4.100 4.340 0.000 0.000 0.210 262 L C 2.416 179.254 176.870 -0.054 0.000 1.076 262 L CA 1.892 56.754 54.840 0.036 0.000 0.749 262 L CB -0.778 41.346 42.059 0.108 0.000 0.893 262 L HN 0.251 nan 8.230 nan 0.000 0.432 263 E N -0.140 120.043 120.200 -0.029 0.000 2.085 263 E HA -0.216 4.134 4.350 0.000 0.000 0.194 263 E C 1.914 178.467 176.600 -0.077 0.000 0.994 263 E CA 1.314 57.691 56.400 -0.038 0.000 0.801 263 E CB -0.139 29.550 29.700 -0.018 0.000 0.743 263 E HN 0.498 nan 8.360 nan 0.000 0.453 264 N N 0.432 119.059 118.700 -0.122 0.000 2.142 264 N HA -0.112 4.628 4.740 0.000 0.000 0.186 264 N C 1.976 177.377 175.510 -0.182 0.000 1.023 264 N CA 0.912 53.874 53.050 -0.147 0.000 0.852 264 N CB -0.356 38.031 38.487 -0.167 0.000 0.998 264 N HN 0.021 nan 8.380 nan 0.000 0.424 265 V N 1.615 121.356 119.914 -0.288 0.000 2.358 265 V HA -0.114 4.006 4.120 0.000 0.000 0.246 265 V C 2.270 178.300 176.094 -0.106 0.000 1.047 265 V CA 1.057 63.214 62.300 -0.239 0.000 1.035 265 V CB -0.388 31.223 31.823 -0.353 0.000 0.658 265 V HN 0.181 nan 8.190 nan 0.000 0.452 266 I N -0.156 120.363 120.570 -0.086 0.000 2.226 266 I HA -0.245 3.925 4.170 0.000 0.000 0.245 266 I C 2.731 178.834 176.117 -0.024 0.000 1.100 266 I CA 1.687 62.965 61.300 -0.036 0.000 1.374 266 I CB -0.411 37.575 38.000 -0.025 0.000 1.057 266 I HN 0.233 nan 8.210 nan 0.000 0.413 267 R N 1.138 121.614 120.500 -0.040 0.000 2.094 267 R HA -0.236 4.104 4.340 0.000 0.000 0.239 267 R C 1.839 178.116 176.300 -0.038 0.000 1.137 267 R CA 2.414 58.492 56.100 -0.037 0.000 0.943 267 R CB -0.269 30.003 30.300 -0.047 0.000 0.850 267 R HN 0.281 nan 8.270 nan 0.000 0.433 268 D N 0.148 120.525 120.400 -0.039 0.000 2.144 268 D HA -0.101 4.540 4.640 0.000 0.000 0.200 268 D C 1.765 178.102 176.300 0.063 0.000 0.978 268 D CA 1.430 55.408 54.000 -0.037 0.000 0.833 268 D CB -0.320 40.485 40.800 0.009 0.000 0.961 268 D HN 0.439 nan 8.370 nan 0.000 0.470 269 A N 0.669 123.553 122.820 0.107 0.000 1.858 269 A HA -0.146 4.175 4.320 0.000 0.000 0.216 269 A C 2.500 180.173 177.584 0.149 0.000 1.190 269 A CA 1.289 53.434 52.037 0.180 0.000 0.617 269 A CB -0.846 18.204 19.000 0.083 0.000 0.827 269 A HN 0.146 nan 8.150 nan 0.000 0.443 270 V N -0.034 119.920 119.914 0.066 0.000 2.490 270 V HA -0.220 3.900 4.120 0.000 0.000 0.250 270 V C 2.682 178.798 176.094 0.037 0.000 1.061 270 V CA 2.382 64.711 62.300 0.047 0.000 1.064 270 V CB -1.167 30.667 31.823 0.018 0.000 0.670 270 V HN 0.630 nan 8.190 nan 0.000 0.461 271 T N -1.139 113.408 114.554 -0.012 0.000 2.821 271 T HA -0.169 4.181 4.350 0.000 0.000 0.267 271 T C 1.716 176.384 174.700 -0.053 0.000 1.046 271 T CA 1.556 63.611 62.100 -0.074 0.000 1.139 271 T CB -0.332 68.426 68.868 -0.185 0.000 0.871 271 T HN 0.519 nan 8.240 nan 0.000 0.454 272 Y N 1.598 121.934 120.300 0.061 0.000 2.293 272 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 272 Y C 2.966 178.933 175.900 0.111 0.000 1.137 272 Y CA 0.954 59.107 58.100 0.089 0.000 1.202 272 Y CB -0.711 37.817 38.460 0.113 0.000 0.990 272 Y HN 0.169 nan 8.280 nan 0.000 0.537 273 T N -0.063 114.627 114.554 0.225 0.000 2.622 273 T HA -0.217 4.133 4.350 0.000 0.000 0.266 273 T C 1.572 176.340 174.700 0.113 0.000 1.047 273 T CA 1.855 64.044 62.100 0.148 0.000 1.159 273 T CB -0.349 68.578 68.868 0.098 0.000 0.863 273 T HN 0.424 nan 8.240 nan 0.000 0.422 274 E N 0.073 120.324 120.200 0.085 0.000 2.118 274 E HA -0.206 4.144 4.350 0.000 0.000 0.195 274 E C 2.100 178.734 176.600 0.056 0.000 0.992 274 E CA 1.228 57.660 56.400 0.052 0.000 0.804 274 E CB -0.263 29.456 29.700 0.032 0.000 0.741 274 E HN 0.618 nan 8.360 nan 0.000 0.458 275 H N 0.370 119.455 119.070 0.024 0.000 2.456 275 H HA 0.012 4.568 4.556 0.000 0.000 0.296 275 H C 1.664 177.016 175.328 0.041 0.000 1.079 275 H CA 1.417 57.478 56.048 0.023 0.000 1.322 275 H CB 0.103 29.878 29.762 0.021 0.000 1.388 275 H HN 0.145 nan 8.280 nan 0.000 0.538 276 A N 0.088 122.974 122.820 0.110 0.000 2.251 276 A HA 0.114 4.434 4.320 0.000 0.000 0.209 276 A C 0.855 178.444 177.584 0.008 0.000 1.187 276 A CA 0.397 52.478 52.037 0.073 0.000 0.823 276 A CB -0.158 18.923 19.000 0.135 0.000 0.846 276 A HN 0.523 nan 8.150 nan 0.000 0.486 277 K N -0.974 119.417 120.400 -0.015 0.000 3.069 277 K HA -0.183 4.137 4.320 0.000 0.000 0.267 277 K C -0.002 176.602 176.600 0.006 0.000 1.082 277 K CA 0.836 57.112 56.287 -0.018 0.000 0.782 277 K CB -1.162 31.314 32.500 -0.041 0.000 1.230 277 K HN 0.620 nan 8.250 nan 0.000 0.488 278 R N 0.195 120.711 120.500 0.027 0.000 2.607 278 R HA 0.313 4.653 4.340 0.000 0.000 0.261 278 R C 1.003 177.320 176.300 0.028 0.000 1.051 278 R CA -0.615 55.504 56.100 0.031 0.000 1.110 278 R CB 0.710 31.038 30.300 0.046 0.000 1.158 278 R HN 0.022 nan 8.270 nan 0.000 0.543 279 K N -0.195 120.220 120.400 0.024 0.000 2.380 279 K HA 0.139 4.460 4.320 0.000 0.000 0.198 279 K C -0.314 176.300 176.600 0.024 0.000 1.070 279 K CA 0.380 56.679 56.287 0.021 0.000 1.040 279 K CB 1.233 33.742 32.500 0.015 0.000 0.903 279 K HN 0.434 nan 8.250 nan 0.000 0.549 280 T N 1.853 116.423 114.554 0.028 0.000 2.758 280 T HA 0.240 4.590 4.350 0.000 0.000 0.285 280 T C -0.222 174.499 174.700 0.035 0.000 0.981 280 T CA -0.462 61.655 62.100 0.028 0.000 0.965 280 T CB 2.034 70.917 68.868 0.025 0.000 0.927 280 T HN -0.242 nan 8.240 nan 0.000 0.448 281 V N 5.256 125.189 119.914 0.032 0.000 2.470 281 V HA 0.279 4.399 4.120 0.000 0.000 0.276 281 V C 1.193 177.302 176.094 0.024 0.000 1.040 281 V CA -0.474 61.847 62.300 0.035 0.000 1.008 281 V CB 0.229 32.067 31.823 0.026 0.000 0.990 281 V HN 1.075 nan 8.190 nan 0.000 0.477 282 T N 2.297 116.867 114.554 0.026 0.000 2.912 282 T HA 0.620 4.970 4.350 0.000 0.000 0.280 282 T C 1.231 175.919 174.700 -0.021 0.000 0.989 282 T CA -0.100 62.006 62.100 0.011 0.000 0.995 282 T CB 1.834 70.713 68.868 0.018 0.000 1.077 282 T HN 0.650 nan 8.240 nan 0.000 0.531 283 A N 0.840 123.646 122.820 -0.023 0.000 1.969 283 A HA 0.029 4.350 4.320 0.000 0.000 0.218 283 A C 2.283 179.781 177.584 -0.143 0.000 1.169 283 A CA 0.997 53.001 52.037 -0.054 0.000 0.635 283 A CB -0.864 18.163 19.000 0.045 0.000 0.810 283 A HN 0.739 nan 8.150 nan 0.000 0.445 284 M N 0.211 119.703 119.600 -0.179 0.000 2.229 284 M HA -0.099 4.381 4.480 0.000 0.000 0.264 284 M C 1.311 177.318 176.300 -0.489 0.000 1.063 284 M CA 1.121 56.149 55.300 -0.452 0.000 1.114 284 M CB -1.397 31.002 32.600 -0.335 0.000 1.387 284 M HN 0.355 nan 8.290 nan 0.000 0.420 285 D N -0.024 120.289 120.400 -0.146 0.000 2.117 285 D HA -0.110 4.530 4.640 0.000 0.000 0.197 285 D C 2.249 178.530 176.300 -0.031 0.000 0.987 285 D CA 1.151 55.150 54.000 -0.002 0.000 0.829 285 D CB -0.137 40.722 40.800 0.098 0.000 0.961 285 D HN 0.170 nan 8.370 nan 0.000 0.460 286 V N 0.691 120.556 119.914 -0.081 0.000 2.427 286 V HA -0.166 3.954 4.120 0.000 0.000 0.248 286 V C 2.638 178.663 176.094 -0.114 0.000 1.051 286 V CA 0.832 63.084 62.300 -0.080 0.000 1.048 286 V CB -0.214 31.539 31.823 -0.117 0.000 0.666 286 V HN 0.040 nan 8.190 nan 0.000 0.456 287 V N -0.919 118.867 119.914 -0.214 0.000 2.358 287 V HA -0.278 3.842 4.120 0.000 0.000 0.246 287 V C 2.125 178.116 176.094 -0.172 0.000 1.047 287 V CA 2.096 64.268 62.300 -0.212 0.000 1.035 287 V CB -0.728 30.919 31.823 -0.294 0.000 0.658 287 V HN 0.579 nan 8.190 nan 0.000 0.452 288 Y N 0.038 120.244 120.300 -0.157 0.000 2.293 288 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 288 Y C 2.502 178.341 175.900 -0.101 0.000 1.137 288 Y CA 0.743 58.680 58.100 -0.272 0.000 1.202 288 Y CB -0.349 37.650 38.460 -0.769 0.000 0.990 288 Y HN 0.252 nan 8.280 nan 0.000 0.537 289 A N 0.345 123.251 122.820 0.143 0.000 1.872 289 A HA -0.118 4.202 4.320 0.000 0.000 0.214 289 A C 2.153 179.794 177.584 0.095 0.000 1.187 289 A CA 1.127 53.296 52.037 0.221 0.000 0.614 289 A CB -0.985 18.115 19.000 0.168 0.000 0.826 289 A HN 0.435 nan 8.150 nan 0.000 0.442 290 L N -0.448 120.798 121.223 0.038 0.000 2.012 290 L HA -0.247 4.093 4.340 0.000 0.000 0.210 290 L C 2.678 179.582 176.870 0.057 0.000 1.073 290 L CA 2.067 56.923 54.840 0.027 0.000 0.748 290 L CB -0.447 41.627 42.059 0.025 0.000 0.891 290 L HN 0.452 nan 8.230 nan 0.000 0.431 291 K N 0.152 120.599 120.400 0.079 0.000 2.063 291 K HA -0.204 4.116 4.320 0.000 0.000 0.208 291 K C 2.304 178.956 176.600 0.086 0.000 1.048 291 K CA 1.325 57.667 56.287 0.092 0.000 0.928 291 K CB 0.006 32.579 32.500 0.121 0.000 0.713 291 K HN 0.221 nan 8.250 nan 0.000 0.442 292 R N 0.403 120.966 120.500 0.106 0.000 2.096 292 R HA -0.167 4.173 4.340 0.000 0.000 0.240 292 R C 2.089 178.421 176.300 0.053 0.000 1.139 292 R CA 1.777 57.933 56.100 0.093 0.000 0.952 292 R CB -0.238 30.136 30.300 0.122 0.000 0.854 292 R HN 0.401 nan 8.270 nan 0.000 0.436 293 Q N -0.429 119.394 119.800 0.038 0.000 2.466 293 Q HA 0.052 4.393 4.340 0.000 0.000 0.210 293 Q C 0.571 176.592 176.000 0.034 0.000 0.961 293 Q CA 0.418 56.231 55.803 0.017 0.000 0.953 293 Q CB 0.587 29.309 28.738 -0.026 0.000 1.011 293 Q HN 0.588 nan 8.270 nan 0.000 0.516 294 G N 1.850 110.677 108.800 0.044 0.000 2.198 294 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 294 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 294 G C 0.158 175.088 174.900 0.051 0.000 1.025 294 G CA -0.036 45.090 45.100 0.044 0.000 0.769 294 G HN 0.204 nan 8.290 nan 0.000 0.507 295 R N 0.639 121.176 120.500 0.062 0.000 2.989 295 R HA 0.212 4.552 4.340 0.000 0.000 0.340 295 R C 0.417 176.755 176.300 0.063 0.000 1.205 295 R CA -0.145 56.001 56.100 0.077 0.000 1.235 295 R CB -0.276 30.110 30.300 0.143 0.000 1.394 295 R HN 0.279 nan 8.270 nan 0.000 0.598 296 T N 1.983 116.567 114.554 0.049 0.000 2.867 296 T HA -0.055 4.295 4.350 0.000 0.000 0.290 296 T C 0.187 174.919 174.700 0.053 0.000 1.025 296 T CA 0.557 62.698 62.100 0.067 0.000 1.146 296 T CB 0.335 69.248 68.868 0.074 0.000 1.024 296 T HN 0.124 nan 8.240 nan 0.000 0.519 297 L N 5.117 126.414 121.223 0.123 0.000 2.333 297 L HA 0.517 4.857 4.340 0.000 0.000 0.280 297 L C -1.357 175.726 176.870 0.354 0.000 1.004 297 L CA -0.751 54.185 54.840 0.161 0.000 0.820 297 L CB 0.892 43.021 42.059 0.118 0.000 1.247 297 L HN 0.465 nan 8.230 nan 0.000 0.416 298 Y N 3.836 124.194 120.300 0.098 0.000 2.334 298 Y HA 0.644 5.194 4.550 0.000 0.000 0.328 298 Y C 1.215 177.181 175.900 0.110 0.000 1.130 298 Y CA -0.792 57.356 58.100 0.079 0.000 1.163 298 Y CB 1.845 40.332 38.460 0.045 0.000 1.207 298 Y HN 0.752 nan 8.280 nan 0.000 0.471 299 G N 1.266 110.171 108.800 0.174 0.000 2.316 299 G HA2 -0.241 3.719 3.960 0.000 0.000 0.203 299 G HA3 -0.241 3.719 3.960 0.000 0.000 0.203 299 G C 0.195 174.940 174.900 -0.259 0.000 0.999 299 G CA -0.336 44.740 45.100 -0.039 0.000 0.649 299 G HN 0.454 nan 8.290 nan 0.000 0.489 300 F N 1.347 121.295 119.950 -0.004 0.000 2.735 300 F HA 0.528 5.055 4.527 0.000 0.000 0.304 300 F C 1.673 177.434 175.800 -0.065 0.000 1.119 300 F CA 0.572 58.553 58.000 -0.032 0.000 1.280 300 F CB 1.398 40.380 39.000 -0.031 0.000 0.994 300 F HN 0.787 nan 8.300 nan 0.000 0.520 301 G N -0.303 108.522 108.800 0.042 0.000 2.175 301 G HA2 0.162 4.122 3.960 0.000 0.000 0.182 301 G HA3 0.162 4.122 3.960 0.000 0.000 0.182 301 G C 0.272 175.146 174.900 -0.045 0.000 1.003 301 G CA -0.359 44.731 45.100 -0.017 0.000 0.666 301 G HN 0.848 nan 8.290 nan 0.000 0.506 302 G N 0.000 108.786 108.800 -0.023 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925