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 2zvn_1_B DATA FIRST_RESID 252 DATA SEQUENCE SLEDLRQQLQ QAEEALVAKQ ELIDKLKEEA EQHKIVMETV PVLKAQADIY DATA SEQUENCE KADFQAERHA REKLVEKKEY LQEQLEQLQR EFNKL 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 252 S HA 0.000 nan 4.470 nan 0.000 0.327 252 S C 0.000 174.600 174.600 -0.000 0.000 1.055 252 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 252 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 253 L N 2.838 124.061 121.223 -0.000 0.000 2.678 253 L HA -0.299 4.040 4.340 -0.001 0.000 0.208 253 L C 1.829 178.698 176.870 -0.000 0.000 1.076 253 L CA 3.252 58.091 54.840 -0.000 0.000 0.837 253 L CB -0.832 41.226 42.059 -0.000 0.000 0.880 253 L HN 0.835 nan 8.230 nan 0.000 0.453 254 E N -1.405 118.795 120.200 -0.000 0.000 2.051 254 E HA -0.179 4.170 4.350 -0.001 0.000 0.189 254 E C 1.477 178.077 176.600 -0.000 0.000 0.979 254 E CA 1.199 57.599 56.400 -0.000 0.000 0.803 254 E CB -0.202 29.497 29.700 -0.000 0.000 0.761 254 E HN 0.691 nan 8.360 nan 0.000 0.451 255 D N 1.594 121.994 120.400 -0.000 0.000 2.144 255 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 255 D C 2.157 178.457 176.300 -0.001 0.000 0.978 255 D CA 0.362 54.362 54.000 -0.000 0.000 0.833 255 D CB -0.279 40.520 40.800 -0.001 0.000 0.961 255 D HN 0.204 nan 8.370 nan 0.000 0.470 256 L N 1.194 122.417 121.223 -0.001 0.000 2.079 256 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 256 L C 2.258 179.128 176.870 -0.001 0.000 1.081 256 L CA 1.465 56.304 54.840 -0.001 0.000 0.752 256 L CB -0.275 41.783 42.059 -0.001 0.000 0.896 256 L HN 0.024 nan 8.230 nan 0.000 0.433 257 R N -0.706 119.794 120.500 -0.000 0.000 2.115 257 R HA -0.125 4.215 4.340 -0.001 0.000 0.226 257 R C 1.909 178.209 176.300 -0.000 0.000 1.100 257 R CA 0.798 56.898 56.100 -0.000 0.000 0.980 257 R CB -0.199 30.100 30.300 -0.000 0.000 0.875 257 R HN 0.537 nan 8.270 nan 0.000 0.445 258 Q N 0.364 120.164 119.800 -0.001 0.000 2.488 258 Q HA -0.109 4.230 4.340 -0.001 0.000 0.211 258 Q C 1.522 177.521 176.000 -0.001 0.000 0.967 258 Q CA 0.924 56.727 55.803 -0.001 0.000 0.926 258 Q CB 0.219 28.956 28.738 -0.001 0.000 0.992 258 Q HN 0.415 nan 8.270 nan 0.000 0.506 259 Q N -0.626 119.173 119.800 -0.001 0.000 2.349 259 Q HA 0.060 4.400 4.340 -0.001 0.000 0.209 259 Q C 1.836 177.835 176.000 -0.001 0.000 0.920 259 Q CA 0.037 55.839 55.803 -0.001 0.000 0.901 259 Q CB 0.275 29.013 28.738 -0.001 0.000 1.021 259 Q HN 0.270 nan 8.270 nan 0.000 0.519 260 L N 1.253 122.476 121.223 -0.001 0.000 1.994 260 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 260 L C 2.355 179.225 176.870 -0.001 0.000 1.071 260 L CA 1.973 56.813 54.840 -0.001 0.000 0.745 260 L CB -0.704 41.354 42.059 -0.001 0.000 0.892 260 L HN 0.412 nan 8.230 nan 0.000 0.431 261 Q N -0.233 119.567 119.800 -0.001 0.000 2.002 261 Q HA -0.336 4.003 4.340 -0.001 0.000 0.204 261 Q C 2.141 178.141 176.000 -0.001 0.000 0.988 261 Q CA 2.466 58.269 55.803 -0.001 0.000 0.843 261 Q CB -0.218 28.520 28.738 -0.000 0.000 0.908 261 Q HN 0.518 nan 8.270 nan 0.000 0.420 262 Q N -0.177 119.622 119.800 -0.001 0.000 2.182 262 Q HA -0.237 4.102 4.340 -0.001 0.000 0.213 262 Q C 1.696 177.696 176.000 -0.001 0.000 1.000 262 Q CA 2.733 58.535 55.803 -0.001 0.000 0.889 262 Q CB -0.399 28.339 28.738 -0.001 0.000 0.932 262 Q HN 0.523 nan 8.270 nan 0.000 0.415 263 A N -0.753 122.066 122.820 -0.001 0.000 2.081 263 A HA -0.021 4.298 4.320 -0.001 0.000 0.214 263 A C 1.693 179.277 177.584 -0.001 0.000 1.158 263 A CA 0.682 52.719 52.037 -0.001 0.000 0.724 263 A CB -0.078 18.922 19.000 -0.001 0.000 0.826 263 A HN 0.275 nan 8.150 nan 0.000 0.463 264 E N 0.398 120.597 120.200 -0.001 0.000 2.216 264 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 264 E C 1.389 177.989 176.600 -0.001 0.000 0.988 264 E CA 0.835 57.234 56.400 -0.001 0.000 0.834 264 E CB -0.087 29.612 29.700 -0.001 0.000 0.772 264 E HN 0.763 nan 8.360 nan 0.000 0.479 265 E N 0.504 120.704 120.200 -0.001 0.000 2.285 265 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 265 E C 1.860 178.460 176.600 -0.001 0.000 0.997 265 E CA 0.557 56.956 56.400 -0.001 0.000 0.845 265 E CB 0.145 29.844 29.700 -0.001 0.000 0.782 265 E HN 0.126 nan 8.360 nan 0.000 0.491 266 A N 0.975 123.795 122.820 -0.001 0.000 1.930 266 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 266 A C 2.102 179.685 177.584 -0.001 0.000 1.176 266 A CA 0.562 52.599 52.037 -0.001 0.000 0.632 266 A CB -0.376 18.623 19.000 -0.001 0.000 0.819 266 A HN 0.126 nan 8.150 nan 0.000 0.445 267 L N -0.406 120.817 121.223 -0.001 0.000 2.046 267 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 267 L C 2.505 179.374 176.870 -0.001 0.000 1.077 267 L CA 1.124 55.964 54.840 -0.001 0.000 0.747 267 L CB -0.337 41.721 42.059 -0.001 0.000 0.896 267 L HN 0.265 nan 8.230 nan 0.000 0.432 268 V N -0.431 119.482 119.914 -0.001 0.000 2.323 268 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 268 V C 2.675 178.768 176.094 -0.001 0.000 1.041 268 V CA 1.573 63.872 62.300 -0.001 0.000 1.025 268 V CB -0.837 30.986 31.823 -0.001 0.000 0.656 268 V HN 0.462 nan 8.190 nan 0.000 0.451 269 A N -0.516 122.304 122.820 -0.001 0.000 1.978 269 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 269 A C 2.331 179.914 177.584 -0.002 0.000 1.170 269 A CA 2.266 54.302 52.037 -0.001 0.000 0.636 269 A CB -0.415 18.584 19.000 -0.001 0.000 0.810 269 A HN 0.520 nan 8.150 nan 0.000 0.448 270 K N -1.278 119.121 120.400 -0.002 0.000 2.137 270 K HA -0.086 4.233 4.320 -0.001 0.000 0.202 270 K C 2.266 178.864 176.600 -0.002 0.000 1.052 270 K CA 1.097 57.383 56.287 -0.002 0.000 0.961 270 K CB -0.044 32.455 32.500 -0.002 0.000 0.741 270 K HN 0.435 nan 8.250 nan 0.000 0.452 271 Q N 1.434 121.233 119.800 -0.002 0.000 2.226 271 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 271 Q C 1.201 177.200 176.000 -0.001 0.000 0.975 271 Q CA 1.705 57.507 55.803 -0.002 0.000 0.866 271 Q CB 0.146 28.883 28.738 -0.001 0.000 0.915 271 Q HN 0.340 nan 8.270 nan 0.000 0.440 272 E N -0.315 119.884 120.200 -0.001 0.000 2.072 272 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 272 E C 1.792 178.392 176.600 -0.001 0.000 0.982 272 E CA 0.832 57.232 56.400 -0.001 0.000 0.803 272 E CB -0.124 29.576 29.700 -0.001 0.000 0.755 272 E HN 0.349 nan 8.360 nan 0.000 0.453 273 L N 0.925 122.146 121.223 -0.002 0.000 2.450 273 L HA -0.128 4.212 4.340 -0.001 0.000 0.224 273 L C 1.849 178.717 176.870 -0.004 0.000 1.149 273 L CA 0.482 55.320 54.840 -0.003 0.000 0.816 273 L CB 0.060 42.117 42.059 -0.004 0.000 0.932 273 L HN 0.169 nan 8.230 nan 0.000 0.449 274 I N -1.260 119.308 120.570 -0.003 0.000 2.364 274 I HA -0.179 3.991 4.170 -0.001 0.000 0.241 274 I C 1.954 178.069 176.117 -0.003 0.000 1.082 274 I CA 0.540 61.837 61.300 -0.004 0.000 1.401 274 I CB -0.282 37.716 38.000 -0.003 0.000 1.126 274 I HN 0.109 nan 8.210 nan 0.000 0.429 275 D N 1.352 121.752 120.400 -0.001 0.000 2.157 275 D HA -0.281 4.358 4.640 -0.001 0.000 0.191 275 D C 1.903 178.204 176.300 0.001 0.000 1.004 275 D CA 1.544 55.544 54.000 0.000 0.000 0.854 275 D CB -0.265 40.536 40.800 0.001 0.000 0.936 275 D HN 0.268 nan 8.370 nan 0.000 0.446 276 K N 0.488 120.888 120.400 0.000 0.000 1.965 276 K HA -0.124 4.196 4.320 -0.001 0.000 0.220 276 K C 2.416 179.016 176.600 0.000 0.000 1.046 276 K CA 0.959 57.246 56.287 0.001 0.000 0.974 276 K CB -0.442 32.057 32.500 -0.000 0.000 0.738 276 K HN 0.025 nan 8.250 nan 0.000 0.444 277 L N 1.102 122.323 121.223 -0.004 0.000 2.103 277 L HA -0.297 4.042 4.340 -0.001 0.000 0.215 277 L C 2.638 179.505 176.870 -0.006 0.000 1.080 277 L CA 1.376 56.212 54.840 -0.008 0.000 0.764 277 L CB -0.455 41.596 42.059 -0.012 0.000 0.890 277 L HN 0.299 nan 8.230 nan 0.000 0.435 278 K N -0.314 120.085 120.400 -0.002 0.000 1.985 278 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 278 K C 2.009 178.613 176.600 0.007 0.000 1.047 278 K CA 1.337 57.624 56.287 0.001 0.000 0.932 278 K CB -0.360 32.140 32.500 0.001 0.000 0.716 278 K HN 0.309 nan 8.250 nan 0.000 0.439 279 E N 1.499 121.704 120.200 0.008 0.000 2.070 279 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 279 E C 1.762 178.373 176.600 0.019 0.000 1.004 279 E CA 1.569 57.977 56.400 0.012 0.000 0.805 279 E CB 0.059 29.765 29.700 0.010 0.000 0.744 279 E HN 0.329 nan 8.360 nan 0.000 0.451 280 E N -0.189 120.021 120.200 0.017 0.000 2.110 280 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 280 E C 1.999 178.624 176.600 0.042 0.000 0.988 280 E CA 0.856 57.272 56.400 0.026 0.000 0.804 280 E CB -0.116 29.592 29.700 0.014 0.000 0.745 280 E HN 0.336 nan 8.360 nan 0.000 0.458 281 A N 1.422 124.256 122.820 0.022 0.000 1.902 281 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 281 A C 2.055 179.681 177.584 0.070 0.000 1.181 281 A CA 1.134 53.186 52.037 0.024 0.000 0.623 281 A CB -0.254 18.743 19.000 -0.004 0.000 0.818 281 A HN 0.081 nan 8.150 nan 0.000 0.443 282 E N -0.570 119.658 120.200 0.048 0.000 2.031 282 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 282 E C 2.223 178.855 176.600 0.055 0.000 0.994 282 E CA 1.671 58.098 56.400 0.046 0.000 0.800 282 E CB -0.293 29.423 29.700 0.027 0.000 0.752 282 E HN 0.632 nan 8.360 nan 0.000 0.447 283 Q N 0.256 120.088 119.800 0.053 0.000 2.062 283 Q HA -0.215 4.124 4.340 -0.001 0.000 0.209 283 Q C 2.148 178.182 176.000 0.057 0.000 0.996 283 Q CA 1.889 57.718 55.803 0.045 0.000 0.859 283 Q CB -0.654 28.110 28.738 0.043 0.000 0.920 283 Q HN 0.439 nan 8.270 nan 0.000 0.415 284 H N 0.065 119.134 119.070 -0.002 0.000 2.319 284 H HA -0.137 4.417 4.556 -0.002 0.000 0.297 284 H C 1.688 177.014 175.328 -0.004 0.000 1.097 284 H CA 2.063 58.109 56.048 -0.003 0.000 1.285 284 H CB 0.227 29.987 29.762 -0.003 0.000 1.368 284 H HN 0.231 nan 8.280 nan 0.000 0.495 285 K N -0.099 120.377 120.400 0.126 0.000 2.147 285 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 285 K C 2.335 178.925 176.600 -0.016 0.000 1.049 285 K CA 1.096 57.419 56.287 0.061 0.000 0.936 285 K CB 0.205 32.749 32.500 0.073 0.000 0.722 285 K HN 0.265 nan 8.250 nan 0.000 0.446 286 I N 0.628 121.189 120.570 -0.016 0.000 2.202 286 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 286 I C 2.224 178.304 176.117 -0.063 0.000 1.091 286 I CA 1.339 62.622 61.300 -0.029 0.000 1.368 286 I CB -1.024 36.967 38.000 -0.015 0.000 1.058 286 I HN -0.069 nan 8.210 nan 0.000 0.410 287 V N 0.489 120.343 119.914 -0.100 0.000 2.490 287 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 287 V C 2.621 178.619 176.094 -0.160 0.000 1.061 287 V CA 1.291 63.514 62.300 -0.129 0.000 1.064 287 V CB -0.565 31.167 31.823 -0.152 0.000 0.670 287 V HN 0.333 nan 8.190 nan 0.000 0.461 288 M N 0.570 120.041 119.600 -0.215 0.000 2.200 288 M HA -0.092 4.388 4.480 -0.001 0.000 0.265 288 M C 2.175 178.423 176.300 -0.087 0.000 1.066 288 M CA 1.396 56.590 55.300 -0.176 0.000 1.127 288 M CB -1.030 31.463 32.600 -0.177 0.000 1.379 288 M HN 0.688 nan 8.290 nan 0.000 0.420 289 E N -0.241 119.920 120.200 -0.064 0.000 2.533 289 E HA -0.107 4.242 4.350 -0.001 0.000 0.203 289 E C 1.362 177.938 176.600 -0.040 0.000 1.101 289 E CA 1.406 57.783 56.400 -0.039 0.000 0.894 289 E CB -0.600 29.085 29.700 -0.026 0.000 0.843 289 E HN 0.535 nan 8.360 nan 0.000 0.552 290 T N -2.344 112.180 114.554 -0.051 0.000 2.990 290 T HA 0.050 4.399 4.350 -0.001 0.000 0.250 290 T C 1.875 176.545 174.700 -0.049 0.000 1.041 290 T CA 0.382 62.454 62.100 -0.046 0.000 1.010 290 T CB -0.188 68.652 68.868 -0.047 0.000 1.003 290 T HN 0.184 nan 8.240 nan 0.000 0.499 291 V N 0.370 120.252 119.914 -0.053 0.000 2.324 291 V HA 0.000 4.120 4.120 -0.001 0.000 0.250 291 V C -0.174 175.894 176.094 -0.044 0.000 1.060 291 V CA 1.369 63.640 62.300 -0.049 0.000 1.042 291 V CB -2.495 29.301 31.823 -0.046 0.000 0.650 291 V HN 0.294 nan 8.190 nan 0.000 0.450 292 P HA -0.155 nan 4.420 nan 0.000 0.217 292 P C 2.057 179.330 177.300 -0.045 0.000 1.158 292 P CA 2.326 65.405 63.100 -0.036 0.000 0.887 292 P CB -0.302 31.381 31.700 -0.029 0.000 0.792 293 V N -0.668 119.218 119.914 -0.047 0.000 2.343 293 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 293 V C 2.461 178.507 176.094 -0.080 0.000 1.051 293 V CA 1.475 63.741 62.300 -0.057 0.000 1.036 293 V CB -1.320 30.475 31.823 -0.047 0.000 0.654 293 V HN 0.071 nan 8.190 nan 0.000 0.451 294 L N -0.311 120.867 121.223 -0.075 0.000 2.079 294 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 294 L C 2.474 179.281 176.870 -0.105 0.000 1.081 294 L CA 1.954 56.740 54.840 -0.090 0.000 0.752 294 L CB -1.221 40.798 42.059 -0.066 0.000 0.896 294 L HN 0.343 nan 8.230 nan 0.000 0.433 295 K N 0.179 120.532 120.400 -0.080 0.000 1.978 295 K HA -0.097 4.222 4.320 -0.001 0.000 0.214 295 K C 2.182 178.729 176.600 -0.088 0.000 1.049 295 K CA 1.719 57.963 56.287 -0.071 0.000 0.939 295 K CB -0.691 31.779 32.500 -0.050 0.000 0.721 295 K HN 0.236 nan 8.250 nan 0.000 0.441 296 A N 0.799 123.570 122.820 -0.082 0.000 1.903 296 A HA -0.331 3.989 4.320 -0.001 0.000 0.219 296 A C 2.238 179.739 177.584 -0.138 0.000 1.191 296 A CA 2.176 54.163 52.037 -0.083 0.000 0.638 296 A CB -0.734 18.226 19.000 -0.065 0.000 0.823 296 A HN 0.504 nan 8.150 nan 0.000 0.451 297 Q N -0.896 118.779 119.800 -0.210 0.000 2.020 297 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 297 Q C 2.342 178.015 176.000 -0.546 0.000 0.982 297 Q CA 1.609 57.157 55.803 -0.424 0.000 0.838 297 Q CB -0.363 28.116 28.738 -0.431 0.000 0.899 297 Q HN 0.626 nan 8.270 nan 0.000 0.423 298 A N 0.838 123.460 122.820 -0.329 0.000 1.948 298 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 298 A C 1.698 179.215 177.584 -0.111 0.000 1.177 298 A CA 2.090 54.010 52.037 -0.196 0.000 0.636 298 A CB -0.788 18.148 19.000 -0.107 0.000 0.815 298 A HN 0.516 nan 8.150 nan 0.000 0.449 299 D N -0.319 120.019 120.400 -0.104 0.000 2.077 299 D HA -0.093 4.546 4.640 -0.001 0.000 0.196 299 D C 1.866 178.166 176.300 -0.000 0.000 0.986 299 D CA 1.319 55.294 54.000 -0.042 0.000 0.829 299 D CB -0.233 40.541 40.800 -0.043 0.000 0.983 299 D HN 0.443 nan 8.370 nan 0.000 0.453 300 I N -0.028 120.529 120.570 -0.021 0.000 2.091 300 I HA -0.377 3.792 4.170 -0.001 0.000 0.239 300 I C 2.219 178.461 176.117 0.210 0.000 1.061 300 I CA 1.292 62.631 61.300 0.065 0.000 1.317 300 I CB -0.593 37.432 38.000 0.042 0.000 1.031 300 I HN 0.234 nan 8.210 nan 0.000 0.401 301 Y N 0.697 121.019 120.300 0.036 0.000 2.030 301 Y HA -0.410 4.140 4.550 -0.001 0.000 0.272 301 Y C 2.866 178.817 175.900 0.085 0.000 1.185 301 Y CA 1.332 59.465 58.100 0.054 0.000 1.120 301 Y CB -0.518 37.964 38.460 0.038 0.000 0.955 301 Y HN 0.172 nan 8.280 nan 0.000 0.495 302 K N 0.538 121.063 120.400 0.210 0.000 2.089 302 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 302 K C 2.253 178.959 176.600 0.177 0.000 1.048 302 K CA 1.279 57.632 56.287 0.110 0.000 0.926 302 K CB -0.319 32.189 32.500 0.015 0.000 0.714 302 K HN 0.308 nan 8.250 nan 0.000 0.448 303 A N 1.921 124.834 122.820 0.155 0.000 1.851 303 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 303 A C 1.736 179.426 177.584 0.178 0.000 1.195 303 A CA 2.159 54.286 52.037 0.150 0.000 0.622 303 A CB -0.759 18.308 19.000 0.111 0.000 0.831 303 A HN 0.408 nan 8.150 nan 0.000 0.444 304 D N -0.955 119.549 120.400 0.174 0.000 2.133 304 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 304 D C 1.649 178.033 176.300 0.139 0.000 0.997 304 D CA 1.567 55.647 54.000 0.135 0.000 0.840 304 D CB -0.603 40.265 40.800 0.114 0.000 0.947 304 D HN 0.472 nan 8.370 nan 0.000 0.452 305 F N 1.848 121.815 119.950 0.028 0.000 2.065 305 F HA -0.273 4.255 4.527 0.002 0.000 0.298 305 F C 2.413 178.203 175.800 -0.016 0.000 1.112 305 F CA 1.817 59.817 58.000 0.001 0.000 1.212 305 F CB -0.430 38.575 39.000 0.008 0.000 0.975 305 F HN -0.074 nan 8.300 nan 0.000 0.476 306 Q N 0.158 120.204 119.800 0.410 0.000 2.096 306 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 306 Q C 2.505 178.560 176.000 0.091 0.000 0.982 306 Q CA 1.609 57.560 55.803 0.247 0.000 0.850 306 Q CB -0.607 28.305 28.738 0.290 0.000 0.901 306 Q HN 0.587 nan 8.270 nan 0.000 0.422 307 A N 1.485 124.389 122.820 0.140 0.000 1.851 307 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 307 A C 1.976 179.565 177.584 0.009 0.000 1.195 307 A CA 1.586 53.700 52.037 0.128 0.000 0.622 307 A CB -0.521 18.529 19.000 0.084 0.000 0.831 307 A HN 0.234 nan 8.150 nan 0.000 0.444 308 E N -0.570 119.570 120.200 -0.099 0.000 2.097 308 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 308 E C 2.091 178.532 176.600 -0.264 0.000 1.000 308 E CA 1.587 57.877 56.400 -0.184 0.000 0.804 308 E CB -0.384 29.163 29.700 -0.254 0.000 0.740 308 E HN 0.695 nan 8.360 nan 0.000 0.454 309 R N -0.038 120.210 120.500 -0.419 0.000 2.148 309 R HA -0.125 4.215 4.340 -0.001 0.000 0.227 309 R C 1.909 178.008 176.300 -0.336 0.000 1.103 309 R CA 1.349 57.191 56.100 -0.431 0.000 0.983 309 R CB -0.084 29.919 30.300 -0.495 0.000 0.874 309 R HN 0.305 nan 8.270 nan 0.000 0.451 310 H N -0.892 118.140 119.070 -0.062 0.000 2.384 310 H HA 0.198 4.753 4.556 -0.001 0.000 0.300 310 H C 1.994 177.299 175.328 -0.038 0.000 1.057 310 H CA 1.044 57.072 56.048 -0.032 0.000 1.370 310 H CB -0.014 29.742 29.762 -0.011 0.000 1.417 310 H HN 0.329 nan 8.280 nan 0.000 0.527 311 A N 1.598 124.447 122.820 0.048 0.000 1.903 311 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 311 A C 2.255 179.831 177.584 -0.014 0.000 1.191 311 A CA 2.200 54.243 52.037 0.010 0.000 0.638 311 A CB -0.697 18.294 19.000 -0.015 0.000 0.823 311 A HN 0.461 nan 8.150 nan 0.000 0.451 312 R N -0.106 120.363 120.500 -0.052 0.000 2.081 312 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 312 R C 1.942 178.224 176.300 -0.029 0.000 1.131 312 R CA 1.815 57.882 56.100 -0.056 0.000 0.960 312 R CB -0.427 29.814 30.300 -0.099 0.000 0.856 312 R HN 0.668 nan 8.270 nan 0.000 0.436 313 E N 0.368 120.555 120.200 -0.021 0.000 2.085 313 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 313 E C 1.952 178.564 176.600 0.021 0.000 0.994 313 E CA 1.178 57.584 56.400 0.009 0.000 0.801 313 E CB 0.038 29.765 29.700 0.045 0.000 0.743 313 E HN 0.241 nan 8.360 nan 0.000 0.453 314 K N 0.825 121.240 120.400 0.026 0.000 2.032 314 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 314 K C 2.280 178.889 176.600 0.016 0.000 1.048 314 K CA 0.933 57.231 56.287 0.019 0.000 0.927 314 K CB -0.660 31.850 32.500 0.018 0.000 0.712 314 K HN 0.198 nan 8.250 nan 0.000 0.441 315 L N 0.755 121.984 121.223 0.010 0.000 2.046 315 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 315 L C 2.341 179.220 176.870 0.016 0.000 1.077 315 L CA 0.871 55.718 54.840 0.012 0.000 0.747 315 L CB -0.658 41.401 42.059 0.000 0.000 0.896 315 L HN -0.113 nan 8.230 nan 0.000 0.432 316 V N -0.330 119.589 119.914 0.009 0.000 2.568 316 V HA -0.278 3.841 4.120 -0.001 0.000 0.253 316 V C 2.380 178.489 176.094 0.026 0.000 1.072 316 V CA 1.889 64.197 62.300 0.013 0.000 1.084 316 V CB -0.624 31.202 31.823 0.006 0.000 0.676 316 V HN 0.526 nan 8.190 nan 0.000 0.469 317 E N -0.193 120.023 120.200 0.027 0.000 2.230 317 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 317 E C 2.201 178.839 176.600 0.062 0.000 0.987 317 E CA 0.426 56.846 56.400 0.032 0.000 0.841 317 E CB 0.136 29.844 29.700 0.014 0.000 0.783 317 E HN 0.337 nan 8.360 nan 0.000 0.481 318 K N 1.580 122.019 120.400 0.066 0.000 2.005 318 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 318 K C 2.106 178.778 176.600 0.120 0.000 1.044 318 K CA 0.835 57.191 56.287 0.115 0.000 0.942 318 K CB -0.413 32.134 32.500 0.079 0.000 0.727 318 K HN -0.018 nan 8.250 nan 0.000 0.439 319 K N 1.510 121.948 120.400 0.063 0.000 2.077 319 K HA -0.226 4.094 4.320 -0.001 0.000 0.213 319 K C 1.682 178.310 176.600 0.046 0.000 1.051 319 K CA 1.623 57.933 56.287 0.038 0.000 0.929 319 K CB -0.092 32.420 32.500 0.020 0.000 0.715 319 K HN 0.155 nan 8.250 nan 0.000 0.451 320 E N -0.479 119.761 120.200 0.067 0.000 2.085 320 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 320 E C 1.958 178.628 176.600 0.116 0.000 0.994 320 E CA 1.325 57.769 56.400 0.073 0.000 0.801 320 E CB -0.283 29.460 29.700 0.072 0.000 0.743 320 E HN 0.521 nan 8.360 nan 0.000 0.453 321 Y N 0.881 121.180 120.300 -0.002 0.000 2.153 321 Y HA -0.161 4.389 4.550 -0.001 0.000 0.289 321 Y C 2.313 178.211 175.900 -0.003 0.000 1.127 321 Y CA 1.086 59.184 58.100 -0.002 0.000 1.131 321 Y CB -0.117 38.343 38.460 -0.001 0.000 0.995 321 Y HN -0.065 nan 8.280 nan 0.000 0.505 322 L N 0.374 121.495 121.223 -0.170 0.000 2.131 322 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 322 L C 2.506 179.287 176.870 -0.148 0.000 1.092 322 L CA 1.237 55.931 54.840 -0.243 0.000 0.759 322 L CB -0.653 41.337 42.059 -0.115 0.000 0.903 322 L HN 0.301 nan 8.230 nan 0.000 0.435 323 Q N 1.344 121.102 119.800 -0.070 0.000 2.061 323 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 323 Q C 1.929 177.898 176.000 -0.052 0.000 0.984 323 Q CA 2.182 57.958 55.803 -0.045 0.000 0.846 323 Q CB -0.160 28.571 28.738 -0.012 0.000 0.902 323 Q HN 0.689 nan 8.270 nan 0.000 0.421 324 E N -0.996 119.177 120.200 -0.044 0.000 2.502 324 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 324 E C 1.571 178.130 176.600 -0.068 0.000 1.062 324 E CA 0.287 56.669 56.400 -0.030 0.000 0.867 324 E CB -0.006 29.704 29.700 0.017 0.000 0.888 324 E HN 0.443 nan 8.360 nan 0.000 0.510 325 Q N 0.141 119.853 119.800 -0.146 0.000 2.339 325 Q HA 0.074 4.414 4.340 -0.001 0.000 0.205 325 Q C 2.116 178.045 176.000 -0.118 0.000 0.925 325 Q CA -0.004 55.693 55.803 -0.176 0.000 0.898 325 Q CB 0.277 28.802 28.738 -0.354 0.000 1.013 325 Q HN 0.319 nan 8.270 nan 0.000 0.504 326 L N 1.465 122.623 121.223 -0.108 0.000 2.027 326 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 326 L C 1.769 178.606 176.870 -0.055 0.000 1.074 326 L CA 1.914 56.706 54.840 -0.081 0.000 0.745 326 L CB -0.514 41.499 42.059 -0.077 0.000 0.898 326 L HN 0.266 nan 8.230 nan 0.000 0.433 327 E N -0.610 119.564 120.200 -0.043 0.000 2.097 327 E HA -0.337 4.013 4.350 -0.001 0.000 0.196 327 E C 2.012 178.606 176.600 -0.010 0.000 1.000 327 E CA 1.689 58.076 56.400 -0.022 0.000 0.804 327 E CB -0.050 29.641 29.700 -0.015 0.000 0.740 327 E HN 0.499 nan 8.360 nan 0.000 0.454 328 Q N 0.967 120.757 119.800 -0.016 0.000 2.020 328 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 328 Q C 2.148 178.153 176.000 0.009 0.000 0.982 328 Q CA 1.233 57.034 55.803 -0.003 0.000 0.838 328 Q CB -0.226 28.505 28.738 -0.011 0.000 0.899 328 Q HN 0.272 nan 8.270 nan 0.000 0.423 329 L N 0.073 121.294 121.223 -0.004 0.000 1.971 329 L HA -0.308 4.032 4.340 -0.001 0.000 0.215 329 L C 2.644 179.547 176.870 0.055 0.000 1.072 329 L CA 1.974 56.825 54.840 0.017 0.000 0.758 329 L CB -0.512 41.535 42.059 -0.018 0.000 0.889 329 L HN 0.424 nan 8.230 nan 0.000 0.433 330 Q N 0.172 119.984 119.800 0.020 0.000 2.096 330 Q HA -0.275 4.064 4.340 -0.001 0.000 0.208 330 Q C 2.157 178.220 176.000 0.104 0.000 0.993 330 Q CA 1.991 57.825 55.803 0.050 0.000 0.862 330 Q CB -0.163 28.578 28.738 0.005 0.000 0.915 330 Q HN 0.296 nan 8.270 nan 0.000 0.416 331 R N -0.296 120.241 120.500 0.062 0.000 2.139 331 R HA -0.166 4.174 4.340 -0.001 0.000 0.243 331 R C 1.832 178.171 176.300 0.066 0.000 1.145 331 R CA 1.681 57.814 56.100 0.055 0.000 0.976 331 R CB -0.145 30.175 30.300 0.033 0.000 0.866 331 R HN 0.464 nan 8.270 nan 0.000 0.449 332 E N -1.010 119.239 120.200 0.082 0.000 2.472 332 E HA -0.041 4.309 4.350 -0.001 0.000 0.196 332 E C 1.077 177.735 176.600 0.097 0.000 1.033 332 E CA 0.054 56.495 56.400 0.068 0.000 0.886 332 E CB 0.146 29.879 29.700 0.054 0.000 0.944 332 E HN 0.242 nan 8.360 nan 0.000 0.492 333 F N 1.810 121.755 119.950 -0.009 0.000 2.387 333 F HA 0.057 4.583 4.527 -0.001 0.000 0.294 333 F C 1.611 177.407 175.800 -0.007 0.000 1.093 333 F CA 0.692 58.687 58.000 -0.008 0.000 1.420 333 F CB 0.259 39.253 39.000 -0.010 0.000 1.086 333 F HN -0.113 nan 8.300 nan 0.000 0.531 334 N N 1.068 119.863 118.700 0.159 0.000 2.364 334 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 334 N C 0.445 175.927 175.510 -0.047 0.000 1.022 334 N CA 0.818 53.907 53.050 0.066 0.000 0.883 334 N CB -0.228 38.312 38.487 0.088 0.000 0.965 334 N HN 0.425 nan 8.380 nan 0.000 0.438 335 K N 0.335 120.697 120.400 -0.063 0.000 2.583 335 K HA 0.337 4.656 4.320 -0.001 0.000 0.266 335 K C 0.346 176.852 176.600 -0.158 0.000 1.037 335 K CA -0.848 55.389 56.287 -0.083 0.000 0.996 335 K CB 0.477 32.949 32.500 -0.048 0.000 1.307 335 K HN -0.242 nan 8.250 nan 0.000 0.502 336 L N 0.000 121.150 121.223 -0.122 0.000 2.949 336 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 336 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 336 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502