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_F DATA FIRST_RESID 252 DATA SEQUENCE SLEDLRQQLQ QAEEALVAKQ ELIDKLKEEA EQHKIVMETV PVLKAQADIY DATA SEQUENCE KADFQAERHA REKLVEKKEY LQEQLEQLQR EFNKLK 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 1.141 122.364 121.223 -0.000 0.000 2.549 253 L HA 0.156 4.496 4.340 0.000 0.000 0.229 253 L C 1.986 178.856 176.870 -0.000 0.000 1.158 253 L CA 2.138 56.978 54.840 -0.000 0.000 0.842 253 L CB -0.995 41.063 42.059 -0.000 0.000 0.952 253 L HN 0.941 nan 8.230 nan 0.000 0.452 254 E N 0.462 120.661 120.200 -0.000 0.000 2.158 254 E HA -0.172 4.178 4.350 0.000 0.000 0.191 254 E C 1.497 178.097 176.600 -0.000 0.000 0.982 254 E CA 1.176 57.576 56.400 -0.000 0.000 0.823 254 E CB 0.111 29.811 29.700 -0.000 0.000 0.766 254 E HN 0.452 nan 8.360 nan 0.000 0.468 255 D N -0.194 120.205 120.400 -0.000 0.000 2.116 255 D HA -0.190 4.450 4.640 0.000 0.000 0.193 255 D C 1.724 178.024 176.300 -0.001 0.000 0.998 255 D CA 1.277 55.277 54.000 -0.001 0.000 0.836 255 D CB -0.214 40.586 40.800 -0.001 0.000 0.951 255 D HN 0.178 nan 8.370 nan 0.000 0.449 256 L N 0.358 121.580 121.223 -0.001 0.000 2.141 256 L HA -0.023 4.317 4.340 0.000 0.000 0.209 256 L C 1.979 178.849 176.870 -0.001 0.000 1.094 256 L CA 1.559 56.399 54.840 -0.001 0.000 0.763 256 L CB -0.096 41.963 42.059 -0.001 0.000 0.908 256 L HN -0.087 nan 8.230 nan 0.000 0.437 257 R N -1.243 119.256 120.500 -0.001 0.000 2.093 257 R HA -0.087 4.253 4.340 0.000 0.000 0.224 257 R C 2.149 178.448 176.300 -0.001 0.000 1.101 257 R CA 0.928 57.028 56.100 -0.000 0.000 0.979 257 R CB -0.253 30.047 30.300 -0.000 0.000 0.877 257 R HN 0.479 nan 8.270 nan 0.000 0.441 258 Q N 0.800 120.600 119.800 -0.001 0.000 2.172 258 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 258 Q C 1.561 177.560 176.000 -0.001 0.000 0.964 258 Q CA 1.447 57.250 55.803 -0.001 0.000 0.855 258 Q CB 0.265 29.002 28.738 -0.001 0.000 0.918 258 Q HN 0.347 nan 8.270 nan 0.000 0.444 259 Q N -0.307 119.492 119.800 -0.001 0.000 2.245 259 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 259 Q C 1.964 177.963 176.000 -0.001 0.000 0.955 259 Q CA 0.379 56.181 55.803 -0.001 0.000 0.870 259 Q CB 0.145 28.883 28.738 -0.001 0.000 0.945 259 Q HN 0.261 nan 8.270 nan 0.000 0.461 260 L N 0.650 121.872 121.223 -0.001 0.000 2.056 260 L HA -0.204 4.136 4.340 0.000 0.000 0.207 260 L C 2.245 179.115 176.870 -0.001 0.000 1.078 260 L CA 1.844 56.684 54.840 -0.001 0.000 0.749 260 L CB -0.719 41.340 42.059 -0.001 0.000 0.901 260 L HN 0.424 nan 8.230 nan 0.000 0.433 261 Q N -0.222 119.577 119.800 -0.001 0.000 1.975 261 Q HA -0.284 4.056 4.340 0.000 0.000 0.205 261 Q C 2.044 178.043 176.000 -0.001 0.000 0.990 261 Q CA 2.238 58.041 55.803 -0.001 0.000 0.845 261 Q CB -0.164 28.574 28.738 -0.001 0.000 0.913 261 Q HN 0.590 nan 8.270 nan 0.000 0.420 262 Q N -0.516 119.284 119.800 -0.001 0.000 2.217 262 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 262 Q C 1.916 177.916 176.000 -0.001 0.000 0.988 262 Q CA 1.557 57.360 55.803 -0.001 0.000 0.878 262 Q CB -0.198 28.539 28.738 -0.001 0.000 0.909 262 Q HN 0.485 nan 8.270 nan 0.000 0.424 263 A N 0.870 123.689 122.820 -0.001 0.000 1.903 263 A HA -0.124 4.196 4.320 0.000 0.000 0.213 263 A C 1.875 179.458 177.584 -0.001 0.000 1.185 263 A CA 0.699 52.735 52.037 -0.001 0.000 0.628 263 A CB -0.100 18.900 19.000 -0.001 0.000 0.830 263 A HN 0.169 nan 8.150 nan 0.000 0.446 264 E N 0.457 120.656 120.200 -0.001 0.000 2.160 264 E HA -0.213 4.137 4.350 0.000 0.000 0.195 264 E C 1.764 178.363 176.600 -0.001 0.000 0.991 264 E CA 1.431 57.830 56.400 -0.001 0.000 0.810 264 E CB -0.188 29.512 29.700 -0.001 0.000 0.742 264 E HN 0.776 nan 8.360 nan 0.000 0.466 265 E N 0.768 120.967 120.200 -0.001 0.000 2.008 265 E HA -0.059 4.291 4.350 0.000 0.000 0.191 265 E C 2.142 178.741 176.600 -0.001 0.000 0.986 265 E CA 0.775 57.175 56.400 -0.001 0.000 0.807 265 E CB -0.205 29.494 29.700 -0.001 0.000 0.766 265 E HN 0.180 nan 8.360 nan 0.000 0.450 266 A N 1.239 124.058 122.820 -0.001 0.000 2.054 266 A HA -0.237 4.083 4.320 0.000 0.000 0.223 266 A C 2.148 179.731 177.584 -0.002 0.000 1.169 266 A CA 1.300 53.336 52.037 -0.001 0.000 0.655 266 A CB -0.712 18.288 19.000 -0.002 0.000 0.812 266 A HN 0.231 nan 8.150 nan 0.000 0.462 267 L N -0.899 120.323 121.223 -0.001 0.000 2.109 267 L HA -0.097 4.243 4.340 0.000 0.000 0.207 267 L C 2.373 179.242 176.870 -0.001 0.000 1.086 267 L CA 0.986 55.826 54.840 -0.001 0.000 0.760 267 L CB -0.055 42.003 42.059 -0.001 0.000 0.910 267 L HN 0.251 nan 8.230 nan 0.000 0.437 268 V N -0.531 119.382 119.914 -0.001 0.000 2.667 268 V HA -0.182 3.938 4.120 0.000 0.000 0.252 268 V C 2.564 178.657 176.094 -0.001 0.000 1.065 268 V CA 1.308 63.608 62.300 -0.001 0.000 1.083 268 V CB -0.772 31.050 31.823 -0.001 0.000 0.692 268 V HN 0.495 nan 8.190 nan 0.000 0.468 269 A N 0.407 123.226 122.820 -0.001 0.000 1.845 269 A HA -0.231 4.089 4.320 0.000 0.000 0.215 269 A C 2.313 179.896 177.584 -0.002 0.000 1.195 269 A CA 2.034 54.070 52.037 -0.001 0.000 0.616 269 A CB -0.471 18.528 19.000 -0.002 0.000 0.832 269 A HN 0.487 nan 8.150 nan 0.000 0.443 270 K N -0.989 119.410 120.400 -0.002 0.000 2.057 270 K HA -0.210 4.110 4.320 0.000 0.000 0.207 270 K C 2.336 178.935 176.600 -0.002 0.000 1.049 270 K CA 1.584 57.869 56.287 -0.003 0.000 0.931 270 K CB -0.146 32.352 32.500 -0.003 0.000 0.714 270 K HN 0.517 nan 8.250 nan 0.000 0.440 271 Q N 1.267 121.065 119.800 -0.002 0.000 2.248 271 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 271 Q C 1.528 177.527 176.000 -0.001 0.000 0.984 271 Q CA 1.606 57.408 55.803 -0.002 0.000 0.875 271 Q CB 0.073 28.810 28.738 -0.001 0.000 0.910 271 Q HN 0.179 nan 8.270 nan 0.000 0.433 272 E N -0.293 119.906 120.200 -0.001 0.000 2.051 272 E HA -0.083 4.267 4.350 0.000 0.000 0.189 272 E C 1.797 178.396 176.600 -0.002 0.000 0.979 272 E CA 0.590 56.989 56.400 -0.001 0.000 0.803 272 E CB -0.479 29.220 29.700 -0.001 0.000 0.761 272 E HN 0.342 nan 8.360 nan 0.000 0.451 273 L N 0.878 122.100 121.223 -0.003 0.000 2.349 273 L HA -0.109 4.231 4.340 0.000 0.000 0.220 273 L C 1.990 178.857 176.870 -0.004 0.000 1.130 273 L CA 1.000 55.838 54.840 -0.004 0.000 0.791 273 L CB -0.173 41.883 42.059 -0.004 0.000 0.918 273 L HN 0.091 nan 8.230 nan 0.000 0.444 274 I N -1.451 119.117 120.570 -0.004 0.000 2.296 274 I HA -0.161 4.009 4.170 0.000 0.000 0.242 274 I C 1.807 177.922 176.117 -0.002 0.000 1.087 274 I CA 0.724 62.022 61.300 -0.004 0.000 1.393 274 I CB -0.354 37.644 38.000 -0.003 0.000 1.093 274 I HN 0.139 nan 8.210 nan 0.000 0.421 275 D N 1.112 121.511 120.400 -0.001 0.000 2.178 275 D HA -0.188 4.452 4.640 0.000 0.000 0.201 275 D C 1.942 178.242 176.300 0.001 0.000 0.980 275 D CA 1.085 55.085 54.000 0.000 0.000 0.842 275 D CB -0.110 40.691 40.800 0.001 0.000 0.948 275 D HN 0.284 nan 8.370 nan 0.000 0.472 276 K N 0.734 121.134 120.400 -0.000 0.000 1.965 276 K HA -0.070 4.250 4.320 0.000 0.000 0.214 276 K C 2.316 178.916 176.600 -0.000 0.000 1.042 276 K CA 0.620 56.907 56.287 0.000 0.000 0.950 276 K CB -0.333 32.167 32.500 -0.001 0.000 0.733 276 K HN -0.001 nan 8.250 nan 0.000 0.441 277 L N 1.246 122.466 121.223 -0.004 0.000 2.089 277 L HA -0.271 4.069 4.340 0.000 0.000 0.213 277 L C 2.595 179.462 176.870 -0.006 0.000 1.079 277 L CA 1.557 56.392 54.840 -0.008 0.000 0.758 277 L CB -0.331 41.721 42.059 -0.012 0.000 0.891 277 L HN 0.291 nan 8.230 nan 0.000 0.433 278 K N -0.513 119.885 120.400 -0.002 0.000 2.057 278 K HA -0.232 4.088 4.320 0.000 0.000 0.207 278 K C 2.119 178.723 176.600 0.008 0.000 1.049 278 K CA 1.500 57.788 56.287 0.001 0.000 0.931 278 K CB -0.112 32.389 32.500 0.002 0.000 0.714 278 K HN 0.323 nan 8.250 nan 0.000 0.440 279 E N 1.334 121.538 120.200 0.008 0.000 2.051 279 E HA -0.221 4.129 4.350 0.000 0.000 0.192 279 E C 1.547 178.159 176.600 0.020 0.000 0.991 279 E CA 1.295 57.702 56.400 0.013 0.000 0.799 279 E CB 0.102 29.808 29.700 0.010 0.000 0.748 279 E HN 0.320 nan 8.360 nan 0.000 0.449 280 E N 0.242 120.452 120.200 0.017 0.000 2.209 280 E HA -0.186 4.164 4.350 0.000 0.000 0.196 280 E C 1.976 178.601 176.600 0.042 0.000 0.993 280 E CA 0.900 57.316 56.400 0.026 0.000 0.819 280 E CB -0.132 29.575 29.700 0.011 0.000 0.745 280 E HN 0.329 nan 8.360 nan 0.000 0.477 281 A N 1.506 124.341 122.820 0.026 0.000 1.930 281 A HA -0.161 4.159 4.320 0.000 0.000 0.215 281 A C 2.076 179.704 177.584 0.072 0.000 1.176 281 A CA 1.295 53.352 52.037 0.033 0.000 0.632 281 A CB -0.192 18.811 19.000 0.004 0.000 0.819 281 A HN 0.105 nan 8.150 nan 0.000 0.445 282 E N 0.184 120.413 120.200 0.048 0.000 2.150 282 E HA -0.173 4.177 4.350 0.000 0.000 0.193 282 E C 2.047 178.675 176.600 0.048 0.000 0.985 282 E CA 1.624 58.050 56.400 0.043 0.000 0.814 282 E CB -0.266 29.449 29.700 0.025 0.000 0.752 282 E HN 0.702 nan 8.360 nan 0.000 0.466 283 Q N -0.934 118.899 119.800 0.054 0.000 2.049 283 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 283 Q C 2.143 178.177 176.000 0.057 0.000 0.971 283 Q CA 1.398 57.227 55.803 0.044 0.000 0.833 283 Q CB -0.341 28.421 28.738 0.040 0.000 0.896 283 Q HN 0.465 nan 8.270 nan 0.000 0.434 284 H N 1.236 120.304 119.070 -0.003 0.000 2.353 284 H HA -0.128 4.428 4.556 0.000 0.000 0.298 284 H C 1.604 176.930 175.328 -0.004 0.000 1.103 284 H CA 1.497 57.543 56.048 -0.003 0.000 1.293 284 H CB 0.362 30.122 29.762 -0.003 0.000 1.372 284 H HN 0.106 nan 8.280 nan 0.000 0.501 285 K N 0.031 120.487 120.400 0.094 0.000 2.057 285 K HA -0.085 4.235 4.320 0.000 0.000 0.206 285 K C 2.344 178.921 176.600 -0.039 0.000 1.050 285 K CA 0.893 57.202 56.287 0.036 0.000 0.935 285 K CB 0.162 32.702 32.500 0.067 0.000 0.715 285 K HN 0.261 nan 8.250 nan 0.000 0.439 286 I N 1.087 121.640 120.570 -0.028 0.000 2.163 286 I HA -0.231 3.939 4.170 0.000 0.000 0.243 286 I C 2.421 178.494 176.117 -0.073 0.000 1.085 286 I CA 1.276 62.554 61.300 -0.037 0.000 1.347 286 I CB -1.229 36.759 38.000 -0.020 0.000 1.044 286 I HN -0.104 nan 8.210 nan 0.000 0.408 287 V N 0.257 120.105 119.914 -0.110 0.000 2.469 287 V HA -0.284 3.836 4.120 0.000 0.000 0.251 287 V C 2.549 178.533 176.094 -0.183 0.000 1.064 287 V CA 1.434 63.648 62.300 -0.144 0.000 1.066 287 V CB -0.589 31.128 31.823 -0.176 0.000 0.667 287 V HN 0.284 nan 8.190 nan 0.000 0.461 288 M N 0.412 119.866 119.600 -0.245 0.000 2.099 288 M HA -0.130 4.350 4.480 0.000 0.000 0.262 288 M C 2.270 178.510 176.300 -0.099 0.000 1.067 288 M CA 1.740 56.920 55.300 -0.199 0.000 1.124 288 M CB -1.098 31.390 32.600 -0.187 0.000 1.353 288 M HN 0.643 nan 8.290 nan 0.000 0.410 289 E N -1.130 119.027 120.200 -0.071 0.000 2.394 289 E HA -0.233 4.117 4.350 0.000 0.000 0.202 289 E C 1.326 177.899 176.600 -0.045 0.000 1.029 289 E CA 1.738 58.111 56.400 -0.044 0.000 0.855 289 E CB -0.642 29.038 29.700 -0.032 0.000 0.770 289 E HN 0.614 nan 8.360 nan 0.000 0.527 290 T N -1.429 113.091 114.554 -0.057 0.000 3.037 290 T HA 0.051 4.401 4.350 0.000 0.000 0.251 290 T C 2.014 176.682 174.700 -0.053 0.000 1.079 290 T CA 0.628 62.697 62.100 -0.051 0.000 1.067 290 T CB -0.082 68.756 68.868 -0.051 0.000 0.948 290 T HN 0.194 nan 8.240 nan 0.000 0.496 291 V N 0.134 120.013 119.914 -0.058 0.000 2.469 291 V HA 0.023 4.143 4.120 0.000 0.000 0.251 291 V C -0.286 175.780 176.094 -0.047 0.000 1.064 291 V CA 1.071 63.340 62.300 -0.052 0.000 1.066 291 V CB -2.343 29.451 31.823 -0.048 0.000 0.667 291 V HN 0.347 nan 8.190 nan 0.000 0.461 292 P HA -0.039 nan 4.420 nan 0.000 0.216 292 P C 2.062 179.335 177.300 -0.046 0.000 1.153 292 P CA 1.520 64.597 63.100 -0.038 0.000 0.848 292 P CB -0.200 31.483 31.700 -0.030 0.000 0.787 293 V N -0.051 119.834 119.914 -0.048 0.000 2.332 293 V HA -0.223 3.897 4.120 0.000 0.000 0.248 293 V C 2.478 178.523 176.094 -0.081 0.000 1.055 293 V CA 1.492 63.758 62.300 -0.057 0.000 1.038 293 V CB -1.330 30.464 31.823 -0.048 0.000 0.651 293 V HN 0.088 nan 8.190 nan 0.000 0.450 294 L N -0.075 121.102 121.223 -0.077 0.000 2.042 294 L HA -0.202 4.138 4.340 0.000 0.000 0.210 294 L C 2.480 179.283 176.870 -0.112 0.000 1.076 294 L CA 2.143 56.927 54.840 -0.094 0.000 0.749 294 L CB -1.041 40.975 42.059 -0.071 0.000 0.893 294 L HN 0.409 nan 8.230 nan 0.000 0.432 295 K N -0.769 119.580 120.400 -0.085 0.000 2.103 295 K HA -0.051 4.269 4.320 0.000 0.000 0.204 295 K C 2.166 178.711 176.600 -0.091 0.000 1.052 295 K CA 1.080 57.320 56.287 -0.079 0.000 0.945 295 K CB -0.128 32.340 32.500 -0.053 0.000 0.722 295 K HN 0.257 nan 8.250 nan 0.000 0.443 296 A N 1.532 124.300 122.820 -0.086 0.000 1.883 296 A HA -0.302 4.018 4.320 0.000 0.000 0.217 296 A C 2.181 179.682 177.584 -0.139 0.000 1.186 296 A CA 1.744 53.730 52.037 -0.085 0.000 0.624 296 A CB -0.629 18.332 19.000 -0.065 0.000 0.822 296 A HN 0.368 nan 8.150 nan 0.000 0.444 297 Q N -0.755 118.916 119.800 -0.215 0.000 1.993 297 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 297 Q C 2.264 177.937 176.000 -0.546 0.000 0.984 297 Q CA 1.780 57.321 55.803 -0.437 0.000 0.837 297 Q CB -0.411 28.043 28.738 -0.473 0.000 0.902 297 Q HN 0.597 nan 8.270 nan 0.000 0.423 298 A N 0.672 123.271 122.820 -0.367 0.000 2.042 298 A HA -0.276 4.044 4.320 0.000 0.000 0.222 298 A C 1.660 179.173 177.584 -0.117 0.000 1.167 298 A CA 2.110 54.011 52.037 -0.227 0.000 0.649 298 A CB -0.705 18.219 19.000 -0.126 0.000 0.809 298 A HN 0.526 nan 8.150 nan 0.000 0.457 299 D N -0.391 119.946 120.400 -0.104 0.000 2.106 299 D HA -0.028 4.612 4.640 0.000 0.000 0.203 299 D C 1.915 178.227 176.300 0.020 0.000 0.977 299 D CA 1.037 55.018 54.000 -0.031 0.000 0.844 299 D CB -0.249 40.533 40.800 -0.031 0.000 1.002 299 D HN 0.449 nan 8.370 nan 0.000 0.461 300 I N 0.170 120.746 120.570 0.009 0.000 2.087 300 I HA -0.376 3.794 4.170 0.000 0.000 0.240 300 I C 2.280 178.539 176.117 0.237 0.000 1.054 300 I CA 1.311 62.670 61.300 0.098 0.000 1.311 300 I CB -0.609 37.443 38.000 0.086 0.000 1.024 300 I HN 0.186 nan 8.210 nan 0.000 0.402 301 Y N 0.667 120.992 120.300 0.040 0.000 2.102 301 Y HA -0.362 4.189 4.550 0.000 0.000 0.280 301 Y C 2.799 178.756 175.900 0.095 0.000 1.178 301 Y CA 1.142 59.277 58.100 0.058 0.000 1.146 301 Y CB -0.391 38.090 38.460 0.034 0.000 0.968 301 Y HN 0.195 nan 8.280 nan 0.000 0.504 302 K N 0.722 121.256 120.400 0.223 0.000 2.209 302 K HA -0.177 4.143 4.320 0.000 0.000 0.204 302 K C 2.111 178.844 176.600 0.223 0.000 1.048 302 K CA 0.916 57.291 56.287 0.148 0.000 0.940 302 K CB -0.143 32.382 32.500 0.042 0.000 0.729 302 K HN 0.279 nan 8.250 nan 0.000 0.451 303 A N 1.531 124.464 122.820 0.188 0.000 1.855 303 A HA -0.135 4.185 4.320 0.000 0.000 0.213 303 A C 1.660 179.351 177.584 0.179 0.000 1.195 303 A CA 1.565 53.701 52.037 0.165 0.000 0.610 303 A CB -0.454 18.614 19.000 0.114 0.000 0.837 303 A HN 0.304 nan 8.150 nan 0.000 0.444 304 D N -0.642 119.863 120.400 0.174 0.000 2.116 304 D HA -0.187 4.453 4.640 0.000 0.000 0.193 304 D C 1.635 178.010 176.300 0.124 0.000 0.998 304 D CA 1.566 55.642 54.000 0.126 0.000 0.836 304 D CB -0.592 40.273 40.800 0.109 0.000 0.951 304 D HN 0.443 nan 8.370 nan 0.000 0.449 305 F N 1.707 121.682 119.950 0.042 0.000 2.043 305 F HA -0.297 4.229 4.527 -0.000 0.000 0.297 305 F C 2.422 178.240 175.800 0.029 0.000 1.118 305 F CA 1.950 59.965 58.000 0.024 0.000 1.202 305 F CB -0.483 38.536 39.000 0.032 0.000 0.965 305 F HN -0.079 nan 8.300 nan 0.000 0.482 306 Q N -0.019 119.969 119.800 0.313 0.000 2.297 306 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 306 Q C 2.298 178.362 176.000 0.107 0.000 0.981 306 Q CA 1.380 57.303 55.803 0.200 0.000 0.876 306 Q CB -0.419 28.521 28.738 0.337 0.000 0.921 306 Q HN 0.618 nan 8.270 nan 0.000 0.446 307 A N 0.706 123.568 122.820 0.070 0.000 1.874 307 A HA -0.145 4.175 4.320 0.000 0.000 0.214 307 A C 1.878 179.445 177.584 -0.028 0.000 1.189 307 A CA 0.872 52.956 52.037 0.078 0.000 0.615 307 A CB -0.187 18.843 19.000 0.050 0.000 0.830 307 A HN 0.140 nan 8.150 nan 0.000 0.443 308 E N -0.075 120.046 120.200 -0.131 0.000 2.114 308 E HA -0.247 4.103 4.350 0.000 0.000 0.199 308 E C 2.044 178.491 176.600 -0.255 0.000 1.008 308 E CA 1.493 57.782 56.400 -0.184 0.000 0.810 308 E CB -0.387 29.179 29.700 -0.223 0.000 0.739 308 E HN 0.650 nan 8.360 nan 0.000 0.456 309 R N -0.219 120.021 120.500 -0.433 0.000 2.189 309 R HA -0.107 4.233 4.340 0.000 0.000 0.223 309 R C 1.741 177.802 176.300 -0.397 0.000 1.092 309 R CA 1.024 56.847 56.100 -0.462 0.000 0.989 309 R CB -0.041 29.878 30.300 -0.635 0.000 0.876 309 R HN 0.275 nan 8.270 nan 0.000 0.457 310 H N -1.104 117.897 119.070 -0.115 0.000 2.497 310 H HA 0.191 4.748 4.556 0.000 0.000 0.282 310 H C 1.842 177.133 175.328 -0.062 0.000 1.003 310 H CA 0.961 56.969 56.048 -0.067 0.000 1.307 310 H CB 0.230 29.967 29.762 -0.042 0.000 1.437 310 H HN 0.293 nan 8.280 nan 0.000 0.544 311 A N 1.329 124.156 122.820 0.012 0.000 1.877 311 A HA -0.210 4.110 4.320 0.000 0.000 0.216 311 A C 2.253 179.815 177.584 -0.037 0.000 1.186 311 A CA 1.768 53.797 52.037 -0.013 0.000 0.620 311 A CB -0.535 18.448 19.000 -0.029 0.000 0.822 311 A HN 0.404 nan 8.150 nan 0.000 0.443 312 R N -0.088 120.367 120.500 -0.075 0.000 2.091 312 R HA -0.182 4.158 4.340 0.000 0.000 0.238 312 R C 1.932 178.197 176.300 -0.058 0.000 1.136 312 R CA 1.945 58.000 56.100 -0.075 0.000 0.959 312 R CB -0.375 29.857 30.300 -0.113 0.000 0.856 312 R HN 0.648 nan 8.270 nan 0.000 0.437 313 E N 0.052 120.211 120.200 -0.067 0.000 2.110 313 E HA -0.194 4.156 4.350 0.000 0.000 0.193 313 E C 1.921 178.515 176.600 -0.009 0.000 0.988 313 E CA 1.140 57.515 56.400 -0.041 0.000 0.804 313 E CB 0.092 29.765 29.700 -0.045 0.000 0.745 313 E HN 0.104 nan 8.360 nan 0.000 0.458 314 K N 0.880 121.280 120.400 0.001 0.000 2.057 314 K HA -0.080 4.240 4.320 0.000 0.000 0.207 314 K C 1.900 178.495 176.600 -0.008 0.000 1.049 314 K CA 0.884 57.172 56.287 0.001 0.000 0.931 314 K CB -0.325 32.178 32.500 0.004 0.000 0.714 314 K HN 0.061 nan 8.250 nan 0.000 0.440 315 L N -0.293 120.923 121.223 -0.012 0.000 1.989 315 L HA -0.219 4.121 4.340 0.000 0.000 0.211 315 L C 2.130 178.998 176.870 -0.003 0.000 1.071 315 L CA 1.249 56.083 54.840 -0.010 0.000 0.749 315 L CB -0.536 41.514 42.059 -0.016 0.000 0.890 315 L HN -0.013 nan 8.230 nan 0.000 0.431 316 V N 0.036 119.946 119.914 -0.007 0.000 2.439 316 V HA -0.353 3.768 4.120 0.000 0.000 0.253 316 V C 2.471 178.573 176.094 0.015 0.000 1.074 316 V CA 2.161 64.462 62.300 0.000 0.000 1.076 316 V CB -0.589 31.230 31.823 -0.007 0.000 0.664 316 V HN 0.550 nan 8.190 nan 0.000 0.461 317 E N -0.027 120.181 120.200 0.014 0.000 2.208 317 E HA -0.249 4.101 4.350 0.000 0.000 0.193 317 E C 2.162 178.790 176.600 0.047 0.000 0.988 317 E CA 1.136 57.551 56.400 0.026 0.000 0.828 317 E CB 0.101 29.808 29.700 0.012 0.000 0.763 317 E HN 0.508 nan 8.360 nan 0.000 0.478 318 K N 1.647 122.066 120.400 0.032 0.000 2.044 318 K HA -0.095 4.225 4.320 0.000 0.000 0.204 318 K C 2.106 178.765 176.600 0.097 0.000 1.049 318 K CA 1.201 57.520 56.287 0.055 0.000 0.945 318 K CB -0.218 32.290 32.500 0.013 0.000 0.724 318 K HN -0.129 nan 8.250 nan 0.000 0.440 319 K N 1.090 121.522 120.400 0.054 0.000 2.144 319 K HA -0.263 4.057 4.320 0.000 0.000 0.209 319 K C 1.861 178.493 176.600 0.053 0.000 1.047 319 K CA 2.114 58.427 56.287 0.044 0.000 0.927 319 K CB -0.072 32.441 32.500 0.021 0.000 0.716 319 K HN 0.466 nan 8.250 nan 0.000 0.454 320 E N -1.132 119.109 120.200 0.068 0.000 2.170 320 E HA -0.151 4.199 4.350 0.000 0.000 0.191 320 E C 1.960 178.611 176.600 0.084 0.000 0.981 320 E CA 0.333 56.770 56.400 0.061 0.000 0.830 320 E CB -0.176 29.557 29.700 0.054 0.000 0.775 320 E HN 0.388 nan 8.360 nan 0.000 0.470 321 Y N 1.130 121.427 120.300 -0.005 0.000 2.133 321 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 321 Y C 1.915 177.812 175.900 -0.006 0.000 1.134 321 Y CA 1.588 59.685 58.100 -0.004 0.000 1.133 321 Y CB -0.109 38.349 38.460 -0.004 0.000 0.987 321 Y HN -0.006 nan 8.280 nan 0.000 0.502 322 L N 0.181 121.485 121.223 0.135 0.000 2.079 322 L HA -0.254 4.086 4.340 0.000 0.000 0.210 322 L C 2.539 179.382 176.870 -0.046 0.000 1.081 322 L CA 1.711 56.567 54.840 0.026 0.000 0.752 322 L CB -0.715 41.389 42.059 0.076 0.000 0.896 322 L HN 0.294 nan 8.230 nan 0.000 0.433 323 Q N 0.893 120.680 119.800 -0.023 0.000 2.096 323 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 323 Q C 1.870 177.831 176.000 -0.065 0.000 0.982 323 Q CA 1.786 57.568 55.803 -0.034 0.000 0.850 323 Q CB -0.095 28.635 28.738 -0.013 0.000 0.901 323 Q HN 0.466 nan 8.270 nan 0.000 0.422 324 E N -0.779 119.360 120.200 -0.101 0.000 2.427 324 E HA -0.097 4.253 4.350 0.000 0.000 0.196 324 E C 1.839 178.345 176.600 -0.157 0.000 1.028 324 E CA 0.493 56.821 56.400 -0.121 0.000 0.864 324 E CB 0.155 29.775 29.700 -0.133 0.000 0.813 324 E HN 0.477 nan 8.360 nan 0.000 0.514 325 Q N -0.231 119.451 119.800 -0.196 0.000 2.339 325 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 325 Q C 1.969 177.905 176.000 -0.106 0.000 0.925 325 Q CA 0.287 55.978 55.803 -0.187 0.000 0.898 325 Q CB 0.215 28.811 28.738 -0.237 0.000 1.013 325 Q HN 0.210 nan 8.270 nan 0.000 0.504 326 L N 1.566 122.737 121.223 -0.086 0.000 2.005 326 L HA -0.152 4.188 4.340 0.000 0.000 0.207 326 L C 1.961 178.799 176.870 -0.055 0.000 1.072 326 L CA 1.815 56.615 54.840 -0.066 0.000 0.744 326 L CB -0.341 41.683 42.059 -0.058 0.000 0.895 326 L HN 0.131 nan 8.230 nan 0.000 0.433 327 E N -1.026 119.144 120.200 -0.050 0.000 2.114 327 E HA -0.359 3.991 4.350 0.000 0.000 0.199 327 E C 2.110 178.694 176.600 -0.027 0.000 1.008 327 E CA 1.795 58.175 56.400 -0.034 0.000 0.810 327 E CB -0.190 29.489 29.700 -0.035 0.000 0.739 327 E HN 0.596 nan 8.360 nan 0.000 0.456 328 Q N 0.384 120.158 119.800 -0.042 0.000 2.123 328 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 328 Q C 2.223 178.217 176.000 -0.011 0.000 0.966 328 Q CA 0.680 56.466 55.803 -0.029 0.000 0.845 328 Q CB 0.031 28.740 28.738 -0.047 0.000 0.907 328 Q HN 0.200 nan 8.270 nan 0.000 0.439 329 L N 0.745 121.955 121.223 -0.022 0.000 2.141 329 L HA -0.169 4.171 4.340 0.000 0.000 0.209 329 L C 2.219 179.106 176.870 0.029 0.000 1.094 329 L CA 1.603 56.441 54.840 -0.004 0.000 0.763 329 L CB -0.458 41.581 42.059 -0.032 0.000 0.908 329 L HN 0.238 nan 8.230 nan 0.000 0.437 330 Q N 0.084 119.891 119.800 0.012 0.000 2.030 330 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 330 Q C 2.372 178.445 176.000 0.121 0.000 0.986 330 Q CA 1.892 57.735 55.803 0.065 0.000 0.843 330 Q CB -0.352 28.404 28.738 0.030 0.000 0.904 330 Q HN 0.534 nan 8.270 nan 0.000 0.420 331 R N 0.316 120.855 120.500 0.064 0.000 2.170 331 R HA -0.160 4.180 4.340 0.000 0.000 0.242 331 R C 1.909 178.246 176.300 0.060 0.000 1.145 331 R CA 1.334 57.465 56.100 0.052 0.000 0.984 331 R CB -0.066 30.249 30.300 0.024 0.000 0.869 331 R HN 0.409 nan 8.270 nan 0.000 0.455 332 E N -0.905 119.343 120.200 0.080 0.000 2.415 332 E HA -0.050 4.300 4.350 0.000 0.000 0.197 332 E C 1.224 177.888 176.600 0.107 0.000 1.007 332 E CA 0.142 56.585 56.400 0.071 0.000 0.890 332 E CB 0.121 29.856 29.700 0.058 0.000 0.891 332 E HN 0.236 nan 8.360 nan 0.000 0.496 333 F N 2.012 121.956 119.950 -0.010 0.000 2.219 333 F HA 0.019 4.546 4.527 0.000 0.000 0.294 333 F C 1.574 177.370 175.800 -0.008 0.000 1.086 333 F CA 0.890 58.885 58.000 -0.009 0.000 1.330 333 F CB 0.100 39.094 39.000 -0.009 0.000 1.047 333 F HN -0.124 nan 8.300 nan 0.000 0.495 334 N N 1.024 119.748 118.700 0.039 0.000 2.519 334 N HA -0.125 4.615 4.740 0.000 0.000 0.186 334 N C 1.470 176.908 175.510 -0.120 0.000 1.062 334 N CA 0.848 53.852 53.050 -0.077 0.000 0.910 334 N CB -0.233 38.284 38.487 0.050 0.000 0.958 334 N HN 0.476 nan 8.380 nan 0.000 0.445 335 K N 0.501 120.847 120.400 -0.090 0.000 2.020 335 K HA 0.105 4.425 4.320 0.000 0.000 0.206 335 K C 2.069 178.603 176.600 -0.109 0.000 1.038 335 K CA 0.356 56.599 56.287 -0.073 0.000 0.947 335 K CB -0.230 32.251 32.500 -0.033 0.000 0.744 335 K HN 0.004 nan 8.250 nan 0.000 0.442 336 L N 1.741 122.886 121.223 -0.130 0.000 1.978 336 L HA -0.282 4.058 4.340 0.000 0.000 0.218 336 L C 0.935 177.719 176.870 -0.142 0.000 1.075 336 L CA 1.652 56.419 54.840 -0.121 0.000 0.767 336 L CB -0.828 41.162 42.059 -0.115 0.000 0.890 336 L HN 0.430 nan 8.230 nan 0.000 0.434 337 K N 0.000 120.265 120.400 -0.226 0.000 2.780 337 K HA 0.000 4.320 4.320 0.000 0.000 0.191 337 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 337 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543