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_H 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 2.313 123.536 121.223 -0.000 0.000 2.710 253 L HA -0.036 4.304 4.340 0.001 0.000 0.233 253 L C 1.572 178.442 176.870 -0.000 0.000 1.181 253 L CA 2.601 57.441 54.840 -0.000 0.000 0.812 253 L CB -0.805 41.254 42.059 -0.000 0.000 0.941 253 L HN 0.741 nan 8.230 nan 0.000 0.454 254 E N -0.408 119.792 120.200 -0.000 0.000 2.068 254 E HA -0.085 4.266 4.350 0.001 0.000 0.201 254 E C 1.640 178.240 176.600 -0.000 0.000 0.947 254 E CA 1.100 57.500 56.400 -0.000 0.000 0.909 254 E CB -0.313 29.387 29.700 -0.000 0.000 1.015 254 E HN 0.524 nan 8.360 nan 0.000 0.484 255 D N 1.188 121.588 120.400 -0.000 0.000 2.310 255 D HA -0.155 4.486 4.640 0.001 0.000 0.212 255 D C 1.918 178.218 176.300 -0.000 0.000 0.965 255 D CA 0.334 54.334 54.000 -0.000 0.000 0.879 255 D CB -0.193 40.607 40.800 -0.000 0.000 0.921 255 D HN 0.190 nan 8.370 nan 0.000 0.510 256 L N 0.547 121.770 121.223 -0.000 0.000 1.988 256 L HA -0.014 4.327 4.340 0.001 0.000 0.207 256 L C 2.459 179.329 176.870 -0.000 0.000 1.071 256 L CA 1.384 56.224 54.840 -0.000 0.000 0.744 256 L CB -0.701 41.358 42.059 -0.000 0.000 0.893 256 L HN 0.068 nan 8.230 nan 0.000 0.433 257 R N -0.486 120.014 120.500 -0.000 0.000 2.237 257 R HA -0.202 4.138 4.340 0.001 0.000 0.219 257 R C 2.127 178.427 176.300 -0.000 0.000 1.080 257 R CA 1.043 57.143 56.100 -0.000 0.000 0.995 257 R CB 0.143 30.443 30.300 -0.000 0.000 0.875 257 R HN 0.473 nan 8.270 nan 0.000 0.462 258 Q N 0.545 120.345 119.800 -0.000 0.000 2.046 258 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 258 Q C 1.653 177.653 176.000 -0.000 0.000 0.975 258 Q CA 1.788 57.591 55.803 -0.000 0.000 0.836 258 Q CB -0.059 28.679 28.738 -0.000 0.000 0.896 258 Q HN 0.358 nan 8.270 nan 0.000 0.428 259 Q N -0.272 119.528 119.800 -0.000 0.000 2.167 259 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 259 Q C 2.016 178.016 176.000 -0.000 0.000 0.970 259 Q CA 0.922 56.725 55.803 -0.000 0.000 0.855 259 Q CB -0.175 28.563 28.738 -0.000 0.000 0.911 259 Q HN 0.379 nan 8.270 nan 0.000 0.438 260 L N 1.749 122.972 121.223 -0.000 0.000 1.994 260 L HA -0.224 4.116 4.340 0.001 0.000 0.208 260 L C 2.419 179.289 176.870 -0.000 0.000 1.071 260 L CA 2.238 57.078 54.840 -0.000 0.000 0.745 260 L CB -0.925 41.134 42.059 -0.000 0.000 0.892 260 L HN 0.394 nan 8.230 nan 0.000 0.431 261 Q N -1.286 118.513 119.800 -0.000 0.000 2.245 261 Q HA -0.238 4.102 4.340 0.001 0.000 0.201 261 Q C 1.983 177.983 176.000 -0.000 0.000 0.955 261 Q CA 1.198 57.000 55.803 -0.000 0.000 0.870 261 Q CB -0.406 28.331 28.738 -0.000 0.000 0.945 261 Q HN 0.602 nan 8.270 nan 0.000 0.461 262 Q N 0.176 119.976 119.800 -0.000 0.000 2.230 262 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 262 Q C 1.857 177.857 176.000 0.000 0.000 0.963 262 Q CA 1.100 56.903 55.803 -0.000 0.000 0.866 262 Q CB -0.015 28.724 28.738 -0.000 0.000 0.931 262 Q HN 0.553 nan 8.270 nan 0.000 0.452 263 A N 0.797 123.617 122.820 -0.000 0.000 1.855 263 A HA -0.153 4.167 4.320 0.001 0.000 0.213 263 A C 1.726 179.310 177.584 0.000 0.000 1.195 263 A CA 1.182 53.219 52.037 0.000 0.000 0.610 263 A CB -0.453 18.547 19.000 0.000 0.000 0.837 263 A HN 0.427 nan 8.150 nan 0.000 0.444 264 E N -0.016 120.184 120.200 -0.000 0.000 2.147 264 E HA -0.268 4.083 4.350 0.001 0.000 0.199 264 E C 1.947 178.547 176.600 -0.000 0.000 1.005 264 E CA 1.729 58.129 56.400 -0.000 0.000 0.810 264 E CB -0.209 29.491 29.700 -0.000 0.000 0.736 264 E HN 0.748 nan 8.360 nan 0.000 0.460 265 E N 0.321 120.520 120.200 -0.000 0.000 2.072 265 E HA -0.164 4.187 4.350 0.001 0.000 0.191 265 E C 2.063 178.663 176.600 -0.000 0.000 0.985 265 E CA 0.952 57.352 56.400 -0.000 0.000 0.801 265 E CB -0.120 29.580 29.700 -0.000 0.000 0.750 265 E HN 0.260 nan 8.360 nan 0.000 0.452 266 A N 0.812 123.632 122.820 0.000 0.000 1.972 266 A HA -0.173 4.148 4.320 0.001 0.000 0.219 266 A C 2.133 179.717 177.584 0.000 0.000 1.169 266 A CA 0.988 53.026 52.037 0.000 0.000 0.635 266 A CB -0.514 18.486 19.000 0.000 0.000 0.810 266 A HN 0.172 nan 8.150 nan 0.000 0.446 267 L N -0.442 120.781 121.223 0.000 0.000 1.976 267 L HA -0.148 4.193 4.340 0.001 0.000 0.209 267 L C 2.559 179.429 176.870 -0.000 0.000 1.071 267 L CA 1.724 56.564 54.840 0.000 0.000 0.746 267 L CB -0.348 41.711 42.059 -0.000 0.000 0.890 267 L HN 0.213 nan 8.230 nan 0.000 0.432 268 V N -0.164 119.750 119.914 -0.000 0.000 2.324 268 V HA -0.380 3.740 4.120 0.001 0.000 0.250 268 V C 2.695 178.788 176.094 -0.001 0.000 1.060 268 V CA 1.744 64.043 62.300 -0.001 0.000 1.042 268 V CB -1.445 30.377 31.823 -0.001 0.000 0.650 268 V HN 0.594 nan 8.190 nan 0.000 0.450 269 A N -0.056 122.764 122.820 -0.000 0.000 1.859 269 A HA -0.324 3.996 4.320 0.001 0.000 0.217 269 A C 2.318 179.902 177.584 0.000 0.000 1.198 269 A CA 2.516 54.553 52.037 -0.000 0.000 0.629 269 A CB -0.601 18.400 19.000 0.000 0.000 0.830 269 A HN 0.547 nan 8.150 nan 0.000 0.446 270 K N -1.354 119.046 120.400 0.001 0.000 2.057 270 K HA -0.203 4.117 4.320 0.001 0.000 0.207 270 K C 2.345 178.946 176.600 0.001 0.000 1.049 270 K CA 1.600 57.888 56.287 0.001 0.000 0.931 270 K CB -0.133 32.368 32.500 0.001 0.000 0.714 270 K HN 0.483 nan 8.250 nan 0.000 0.440 271 Q N 1.436 121.236 119.800 0.000 0.000 2.291 271 Q HA -0.138 4.203 4.340 0.001 0.000 0.205 271 Q C 1.170 177.169 176.000 -0.002 0.000 0.970 271 Q CA 1.516 57.318 55.803 -0.001 0.000 0.876 271 Q CB 0.136 28.874 28.738 -0.001 0.000 0.935 271 Q HN 0.340 nan 8.270 nan 0.000 0.455 272 E N -0.505 119.694 120.200 -0.002 0.000 2.086 272 E HA -0.070 4.281 4.350 0.001 0.000 0.190 272 E C 1.881 178.480 176.600 -0.002 0.000 0.975 272 E CA 0.511 56.909 56.400 -0.003 0.000 0.813 272 E CB -0.132 29.567 29.700 -0.002 0.000 0.768 272 E HN 0.326 nan 8.360 nan 0.000 0.457 273 L N 1.228 122.451 121.223 -0.000 0.000 2.013 273 L HA -0.250 4.091 4.340 0.001 0.000 0.212 273 L C 2.361 179.232 176.870 0.001 0.000 1.073 273 L CA 1.346 56.187 54.840 0.001 0.000 0.753 273 L CB -0.220 41.840 42.059 0.003 0.000 0.890 273 L HN 0.208 nan 8.230 nan 0.000 0.432 274 I N -0.297 120.273 120.570 0.001 0.000 2.127 274 I HA -0.385 3.786 4.170 0.001 0.000 0.241 274 I C 2.206 178.321 176.117 -0.003 0.000 1.075 274 I CA 1.751 63.051 61.300 0.001 0.000 1.334 274 I CB -0.536 37.465 38.000 0.001 0.000 1.040 274 I HN 0.356 nan 8.210 nan 0.000 0.405 275 D N 0.635 121.032 120.400 -0.005 0.000 2.158 275 D HA -0.245 4.395 4.640 0.001 0.000 0.197 275 D C 2.080 178.372 176.300 -0.014 0.000 0.995 275 D CA 1.424 55.418 54.000 -0.009 0.000 0.846 275 D CB -0.065 40.730 40.800 -0.009 0.000 0.941 275 D HN 0.366 nan 8.370 nan 0.000 0.456 276 K N 0.395 120.788 120.400 -0.012 0.000 1.984 276 K HA -0.150 4.171 4.320 0.001 0.000 0.209 276 K C 2.208 178.795 176.600 -0.022 0.000 1.046 276 K CA 0.595 56.872 56.287 -0.017 0.000 0.934 276 K CB -0.076 32.419 32.500 -0.009 0.000 0.717 276 K HN -0.092 nan 8.250 nan 0.000 0.438 277 L N 2.041 123.259 121.223 -0.008 0.000 2.013 277 L HA -0.199 4.142 4.340 0.001 0.000 0.212 277 L C 2.201 179.065 176.870 -0.009 0.000 1.073 277 L CA 1.805 56.646 54.840 0.002 0.000 0.753 277 L CB -0.680 41.388 42.059 0.015 0.000 0.890 277 L HN 0.201 nan 8.230 nan 0.000 0.432 278 K N -0.835 119.558 120.400 -0.012 0.000 1.985 278 K HA -0.160 4.160 4.320 0.001 0.000 0.210 278 K C 1.906 178.484 176.600 -0.037 0.000 1.047 278 K CA 1.283 57.561 56.287 -0.015 0.000 0.932 278 K CB -0.162 32.331 32.500 -0.011 0.000 0.716 278 K HN 0.228 nan 8.250 nan 0.000 0.439 279 E N 0.625 120.798 120.200 -0.045 0.000 2.347 279 E HA -0.144 4.207 4.350 0.001 0.000 0.196 279 E C 1.675 178.210 176.600 -0.108 0.000 1.008 279 E CA 0.710 57.074 56.400 -0.060 0.000 0.852 279 E CB 0.232 29.905 29.700 -0.044 0.000 0.783 279 E HN 0.363 nan 8.360 nan 0.000 0.505 280 E N 0.268 120.384 120.200 -0.140 0.000 2.170 280 E HA -0.024 4.326 4.350 0.001 0.000 0.191 280 E C 1.893 178.172 176.600 -0.534 0.000 0.981 280 E CA 0.605 56.837 56.400 -0.279 0.000 0.830 280 E CB 0.134 29.716 29.700 -0.197 0.000 0.775 280 E HN 0.152 nan 8.360 nan 0.000 0.470 281 A N 1.131 123.796 122.820 -0.259 0.000 2.015 281 A HA -0.197 4.123 4.320 0.001 0.000 0.219 281 A C 1.988 179.523 177.584 -0.082 0.000 1.163 281 A CA 1.228 53.209 52.037 -0.093 0.000 0.646 281 A CB -0.402 18.625 19.000 0.044 0.000 0.806 281 A HN 0.291 nan 8.150 nan 0.000 0.448 282 E N -0.218 119.923 120.200 -0.099 0.000 2.110 282 E HA -0.297 4.053 4.350 0.001 0.000 0.193 282 E C 2.159 178.725 176.600 -0.058 0.000 0.988 282 E CA 1.710 58.076 56.400 -0.056 0.000 0.804 282 E CB -0.039 29.629 29.700 -0.052 0.000 0.745 282 E HN 0.817 nan 8.360 nan 0.000 0.458 283 Q N -0.665 119.061 119.800 -0.122 0.000 2.245 283 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 283 Q C 1.407 177.403 176.000 -0.007 0.000 0.955 283 Q CA 1.623 57.375 55.803 -0.085 0.000 0.870 283 Q CB -0.483 28.187 28.738 -0.114 0.000 0.945 283 Q HN 0.480 nan 8.270 nan 0.000 0.461 284 H N 0.165 119.233 119.070 -0.004 0.000 2.353 284 H HA 0.043 4.600 4.556 0.001 0.000 0.300 284 H C 1.293 176.618 175.328 -0.005 0.000 1.090 284 H CA 1.241 57.286 56.048 -0.005 0.000 1.327 284 H CB 0.250 30.009 29.762 -0.004 0.000 1.383 284 H HN 0.194 nan 8.280 nan 0.000 0.508 285 K N 0.347 120.820 120.400 0.122 0.000 2.555 285 K HA -0.012 4.308 4.320 0.001 0.000 0.193 285 K C 1.340 177.962 176.600 0.037 0.000 1.032 285 K CA 0.138 56.462 56.287 0.063 0.000 1.004 285 K CB 0.469 32.995 32.500 0.043 0.000 0.804 285 K HN 0.338 nan 8.250 nan 0.000 0.496 286 I N -0.336 120.255 120.570 0.035 0.000 4.187 286 I HA -0.032 4.138 4.170 0.001 0.000 0.326 286 I C 1.099 177.229 176.117 0.022 0.000 1.302 286 I CA 0.596 61.908 61.300 0.020 0.000 1.196 286 I CB 0.496 38.502 38.000 0.009 0.000 1.095 286 I HN -0.146 nan 8.210 nan 0.000 0.411 287 V N 0.954 120.890 119.914 0.037 0.000 2.599 287 V HA -0.155 3.965 4.120 0.001 0.000 0.245 287 V C 2.387 178.495 176.094 0.022 0.000 1.046 287 V CA 1.068 63.387 62.300 0.032 0.000 1.065 287 V CB -0.433 31.419 31.823 0.049 0.000 0.703 287 V HN 0.318 nan 8.190 nan 0.000 0.464 288 M N 0.732 120.349 119.600 0.029 0.000 2.195 288 M HA -0.196 4.285 4.480 0.001 0.000 0.260 288 M C 1.912 178.214 176.300 0.005 0.000 1.066 288 M CA 1.630 56.938 55.300 0.013 0.000 1.089 288 M CB -0.893 31.718 32.600 0.019 0.000 1.377 288 M HN 0.382 nan 8.290 nan 0.000 0.411 289 E N -1.735 118.469 120.200 0.007 0.000 2.333 289 E HA -0.169 4.181 4.350 0.001 0.000 0.198 289 E C 1.550 178.148 176.600 -0.004 0.000 1.007 289 E CA 1.396 57.797 56.400 0.002 0.000 0.845 289 E CB -0.245 29.457 29.700 0.004 0.000 0.766 289 E HN 0.492 nan 8.360 nan 0.000 0.507 290 T N 0.014 114.565 114.554 -0.004 0.000 3.088 290 T HA -0.003 4.347 4.350 0.001 0.000 0.259 290 T C 1.716 176.405 174.700 -0.018 0.000 1.122 290 T CA 0.156 62.250 62.100 -0.010 0.000 1.095 290 T CB 0.264 69.128 68.868 -0.007 0.000 0.930 290 T HN -0.041 nan 8.240 nan 0.000 0.508 291 V N 1.751 121.654 119.914 -0.017 0.000 2.379 291 V HA 0.024 4.144 4.120 0.001 0.000 0.243 291 V C -0.468 175.611 176.094 -0.026 0.000 1.035 291 V CA 0.945 63.231 62.300 -0.023 0.000 1.035 291 V CB -1.235 30.576 31.823 -0.020 0.000 0.673 291 V HN 0.286 nan 8.190 nan 0.000 0.457 292 P HA -0.181 nan 4.420 nan 0.000 0.215 292 P C 2.004 179.287 177.300 -0.029 0.000 1.157 292 P CA 1.523 64.610 63.100 -0.022 0.000 0.874 292 P CB -0.103 31.588 31.700 -0.015 0.000 0.790 293 V N -1.010 118.887 119.914 -0.028 0.000 2.913 293 V HA -0.144 3.976 4.120 0.001 0.000 0.260 293 V C 1.820 177.879 176.094 -0.059 0.000 1.098 293 V CA 1.457 63.735 62.300 -0.036 0.000 1.121 293 V CB -0.996 30.811 31.823 -0.026 0.000 0.714 293 V HN 0.035 nan 8.190 nan 0.000 0.487 294 L N -0.967 120.220 121.223 -0.059 0.000 2.375 294 L HA 0.037 4.378 4.340 0.001 0.000 0.215 294 L C 2.463 179.276 176.870 -0.095 0.000 1.108 294 L CA 0.888 55.678 54.840 -0.083 0.000 0.830 294 L CB -0.209 41.812 42.059 -0.064 0.000 0.959 294 L HN 0.263 nan 8.230 nan 0.000 0.457 295 K N 0.066 120.425 120.400 -0.069 0.000 2.044 295 K HA 0.050 4.370 4.320 0.001 0.000 0.204 295 K C 2.131 178.691 176.600 -0.066 0.000 1.045 295 K CA 0.974 57.224 56.287 -0.061 0.000 0.951 295 K CB -0.189 32.288 32.500 -0.039 0.000 0.738 295 K HN 0.143 nan 8.250 nan 0.000 0.443 296 A N 1.586 124.374 122.820 -0.054 0.000 2.139 296 A HA -0.252 4.068 4.320 0.001 0.000 0.221 296 A C 1.995 179.537 177.584 -0.070 0.000 1.159 296 A CA 1.512 53.523 52.037 -0.044 0.000 0.662 296 A CB -0.453 18.529 19.000 -0.030 0.000 0.796 296 A HN 0.384 nan 8.150 nan 0.000 0.463 297 Q N -1.262 118.457 119.800 -0.135 0.000 2.259 297 Q HA 0.122 4.463 4.340 0.001 0.000 0.201 297 Q C 2.193 177.977 176.000 -0.361 0.000 0.938 297 Q CA 0.798 56.442 55.803 -0.265 0.000 0.872 297 Q CB -0.163 28.361 28.738 -0.356 0.000 0.971 297 Q HN 0.588 nan 8.270 nan 0.000 0.494 298 A N 1.208 123.884 122.820 -0.241 0.000 1.902 298 A HA -0.204 4.117 4.320 0.001 0.000 0.217 298 A C 1.642 179.204 177.584 -0.036 0.000 1.181 298 A CA 1.804 53.747 52.037 -0.157 0.000 0.623 298 A CB -0.509 18.433 19.000 -0.097 0.000 0.818 298 A HN 0.388 nan 8.150 nan 0.000 0.443 299 D N -0.117 120.270 120.400 -0.023 0.000 2.117 299 D HA -0.083 4.557 4.640 0.001 0.000 0.198 299 D C 1.818 178.162 176.300 0.072 0.000 0.982 299 D CA 1.009 55.024 54.000 0.025 0.000 0.828 299 D CB -0.291 40.516 40.800 0.011 0.000 0.967 299 D HN 0.498 nan 8.370 nan 0.000 0.464 300 I N 0.183 120.800 120.570 0.079 0.000 2.361 300 I HA -0.289 3.882 4.170 0.001 0.000 0.251 300 I C 1.950 178.240 176.117 0.288 0.000 1.133 300 I CA 0.855 62.249 61.300 0.156 0.000 1.413 300 I CB -0.033 38.065 38.000 0.163 0.000 1.073 300 I HN 0.022 nan 8.210 nan 0.000 0.424 301 Y N 0.588 120.907 120.300 0.032 0.000 2.314 301 Y HA -0.096 4.454 4.550 0.000 0.000 0.294 301 Y C 2.478 178.422 175.900 0.073 0.000 1.119 301 Y CA 0.607 58.731 58.100 0.041 0.000 1.179 301 Y CB -0.696 37.773 38.460 0.014 0.000 1.025 301 Y HN 0.047 nan 8.280 nan 0.000 0.541 302 K N 0.275 120.812 120.400 0.228 0.000 1.991 302 K HA -0.220 4.101 4.320 0.001 0.000 0.212 302 K C 2.316 179.063 176.600 0.245 0.000 1.049 302 K CA 1.570 57.971 56.287 0.190 0.000 0.932 302 K CB -0.321 32.251 32.500 0.121 0.000 0.717 302 K HN 0.192 nan 8.250 nan 0.000 0.441 303 A N 1.623 124.544 122.820 0.169 0.000 1.927 303 A HA -0.248 4.073 4.320 0.001 0.000 0.220 303 A C 1.752 179.405 177.584 0.115 0.000 1.185 303 A CA 2.298 54.410 52.037 0.124 0.000 0.639 303 A CB -0.769 18.281 19.000 0.085 0.000 0.820 303 A HN 0.454 nan 8.150 nan 0.000 0.451 304 D N -1.623 118.854 120.400 0.128 0.000 2.264 304 D HA -0.092 4.548 4.640 0.001 0.000 0.208 304 D C 1.508 177.873 176.300 0.108 0.000 0.966 304 D CA 1.056 55.105 54.000 0.082 0.000 0.864 304 D CB -0.268 40.557 40.800 0.042 0.000 0.933 304 D HN 0.546 nan 8.370 nan 0.000 0.499 305 F N 2.141 122.098 119.950 0.012 0.000 2.098 305 F HA -0.127 4.400 4.527 0.001 0.000 0.294 305 F C 2.324 178.139 175.800 0.026 0.000 1.107 305 F CA 1.285 59.292 58.000 0.012 0.000 1.234 305 F CB -0.373 38.641 39.000 0.024 0.000 1.002 305 F HN -0.108 nan 8.300 nan 0.000 0.472 306 Q N 0.619 120.362 119.800 -0.094 0.000 2.291 306 Q HA -0.100 4.241 4.340 0.001 0.000 0.206 306 Q C 2.233 178.165 176.000 -0.113 0.000 0.976 306 Q CA 1.284 56.966 55.803 -0.201 0.000 0.875 306 Q CB -0.894 27.846 28.738 0.002 0.000 0.927 306 Q HN 0.523 nan 8.270 nan 0.000 0.450 307 A N 1.204 123.986 122.820 -0.064 0.000 2.014 307 A HA -0.159 4.162 4.320 0.001 0.000 0.218 307 A C 1.920 179.476 177.584 -0.046 0.000 1.163 307 A CA 1.353 53.362 52.037 -0.047 0.000 0.652 307 A CB -0.157 18.823 19.000 -0.034 0.000 0.808 307 A HN 0.228 nan 8.150 nan 0.000 0.449 308 E N -0.255 119.886 120.200 -0.098 0.000 2.112 308 E HA -0.064 4.286 4.350 0.001 0.000 0.190 308 E C 2.120 178.625 176.600 -0.158 0.000 0.979 308 E CA 1.000 57.339 56.400 -0.102 0.000 0.814 308 E CB -0.143 29.510 29.700 -0.078 0.000 0.762 308 E HN 0.494 nan 8.360 nan 0.000 0.460 309 R N -0.809 119.503 120.500 -0.313 0.000 2.073 309 R HA -0.132 4.208 4.340 0.001 0.000 0.234 309 R C 2.121 178.330 176.300 -0.151 0.000 1.134 309 R CA 2.031 57.947 56.100 -0.306 0.000 0.952 309 R CB -0.764 29.233 30.300 -0.504 0.000 0.850 309 R HN 0.294 nan 8.270 nan 0.000 0.433 310 H N -0.398 118.567 119.070 -0.175 0.000 2.251 310 H HA -0.120 4.436 4.556 0.001 0.000 0.294 310 H C 1.783 177.058 175.328 -0.088 0.000 1.078 310 H CA 2.806 58.789 56.048 -0.108 0.000 1.246 310 H CB -0.466 29.245 29.762 -0.085 0.000 1.358 310 H HN 0.393 nan 8.280 nan 0.000 0.488 311 A N 0.444 123.313 122.820 0.083 0.000 2.009 311 A HA -0.334 3.987 4.320 0.001 0.000 0.222 311 A C 2.327 179.895 177.584 -0.027 0.000 1.175 311 A CA 2.297 54.349 52.037 0.026 0.000 0.651 311 A CB -0.781 18.221 19.000 0.003 0.000 0.815 311 A HN 0.566 nan 8.150 nan 0.000 0.459 312 R N -0.082 120.382 120.500 -0.060 0.000 2.062 312 R HA -0.113 4.227 4.340 0.001 0.000 0.229 312 R C 1.967 178.210 176.300 -0.095 0.000 1.128 312 R CA 1.692 57.747 56.100 -0.075 0.000 0.960 312 R CB -0.392 29.857 30.300 -0.085 0.000 0.855 312 R HN 0.652 nan 8.270 nan 0.000 0.432 313 E N 0.529 120.650 120.200 -0.132 0.000 2.038 313 E HA -0.224 4.126 4.350 0.001 0.000 0.195 313 E C 1.936 178.453 176.600 -0.139 0.000 1.000 313 E CA 1.370 57.675 56.400 -0.159 0.000 0.803 313 E CB -0.076 29.482 29.700 -0.237 0.000 0.750 313 E HN 0.089 nan 8.360 nan 0.000 0.448 314 K N 0.739 121.070 120.400 -0.116 0.000 2.097 314 K HA -0.175 4.145 4.320 0.001 0.000 0.214 314 K C 1.917 178.475 176.600 -0.071 0.000 1.052 314 K CA 1.143 57.393 56.287 -0.062 0.000 0.932 314 K CB -0.520 31.977 32.500 -0.005 0.000 0.716 314 K HN 0.079 nan 8.250 nan 0.000 0.455 315 L N 0.065 121.247 121.223 -0.067 0.000 2.201 315 L HA -0.102 4.239 4.340 0.001 0.000 0.212 315 L C 2.103 178.914 176.870 -0.099 0.000 1.105 315 L CA 1.173 55.973 54.840 -0.066 0.000 0.775 315 L CB -0.649 41.380 42.059 -0.050 0.000 0.913 315 L HN 0.002 nan 8.230 nan 0.000 0.440 316 V N 0.407 120.249 119.914 -0.120 0.000 2.591 316 V HA -0.199 3.921 4.120 0.001 0.000 0.249 316 V C 2.493 178.459 176.094 -0.215 0.000 1.053 316 V CA 1.524 63.742 62.300 -0.137 0.000 1.068 316 V CB -0.312 31.437 31.823 -0.122 0.000 0.689 316 V HN 0.576 nan 8.190 nan 0.000 0.462 317 E N 0.608 120.641 120.200 -0.278 0.000 2.122 317 E HA -0.248 4.102 4.350 0.001 0.000 0.190 317 E C 2.085 178.299 176.600 -0.643 0.000 0.977 317 E CA 1.019 57.089 56.400 -0.551 0.000 0.820 317 E CB -0.301 29.090 29.700 -0.514 0.000 0.770 317 E HN 0.377 nan 8.360 nan 0.000 0.462 318 K N 1.946 122.180 120.400 -0.278 0.000 2.211 318 K HA -0.138 4.182 4.320 0.001 0.000 0.204 318 K C 2.050 178.595 176.600 -0.093 0.000 1.047 318 K CA 1.407 57.634 56.287 -0.100 0.000 0.935 318 K CB -0.091 32.398 32.500 -0.018 0.000 0.728 318 K HN 0.120 nan 8.250 nan 0.000 0.452 319 K N 0.193 120.511 120.400 -0.137 0.000 2.076 319 K HA -0.153 4.167 4.320 0.001 0.000 0.204 319 K C 1.914 178.455 176.600 -0.099 0.000 1.051 319 K CA 1.511 57.743 56.287 -0.092 0.000 0.949 319 K CB -0.033 32.414 32.500 -0.088 0.000 0.726 319 K HN 0.177 nan 8.250 nan 0.000 0.443 320 E N -0.253 119.828 120.200 -0.199 0.000 2.077 320 E HA -0.199 4.151 4.350 0.001 0.000 0.193 320 E C 1.687 178.265 176.600 -0.037 0.000 0.989 320 E CA 1.527 57.823 56.400 -0.173 0.000 0.800 320 E CB -0.154 29.361 29.700 -0.309 0.000 0.746 320 E HN 0.320 nan 8.360 nan 0.000 0.452 321 Y N 0.184 120.477 120.300 -0.011 0.000 2.220 321 Y HA -0.002 4.548 4.550 0.001 0.000 0.291 321 Y C 2.169 178.065 175.900 -0.007 0.000 1.129 321 Y CA 0.606 58.701 58.100 -0.008 0.000 1.161 321 Y CB -0.701 37.754 38.460 -0.008 0.000 0.997 321 Y HN 0.078 nan 8.280 nan 0.000 0.522 322 L N -0.289 121.017 121.223 0.138 0.000 2.131 322 L HA -0.252 4.088 4.340 0.001 0.000 0.210 322 L C 2.380 179.278 176.870 0.046 0.000 1.092 322 L CA 1.302 56.185 54.840 0.072 0.000 0.759 322 L CB -0.367 41.715 42.059 0.038 0.000 0.903 322 L HN 0.285 nan 8.230 nan 0.000 0.435 323 Q N -0.566 119.256 119.800 0.036 0.000 2.224 323 Q HA -0.202 4.139 4.340 0.001 0.000 0.203 323 Q C 1.851 177.871 176.000 0.033 0.000 0.970 323 Q CA 1.206 57.022 55.803 0.022 0.000 0.865 323 Q CB 0.211 28.952 28.738 0.005 0.000 0.922 323 Q HN 0.566 nan 8.270 nan 0.000 0.445 324 E N -0.367 119.868 120.200 0.059 0.000 2.140 324 E HA -0.116 4.234 4.350 0.001 0.000 0.191 324 E C 2.022 178.649 176.600 0.043 0.000 0.973 324 E CA 0.359 56.793 56.400 0.056 0.000 0.829 324 E CB 0.200 29.950 29.700 0.083 0.000 0.781 324 E HN 0.304 nan 8.360 nan 0.000 0.466 325 Q N 0.650 120.479 119.800 0.048 0.000 2.152 325 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 325 Q C 2.346 178.361 176.000 0.024 0.000 0.985 325 Q CA 1.139 56.962 55.803 0.033 0.000 0.863 325 Q CB -0.308 28.451 28.738 0.035 0.000 0.904 325 Q HN 0.355 nan 8.270 nan 0.000 0.422 326 L N 0.705 121.940 121.223 0.020 0.000 2.027 326 L HA -0.164 4.177 4.340 0.001 0.000 0.206 326 L C 2.518 179.394 176.870 0.010 0.000 1.074 326 L CA 0.972 55.816 54.840 0.007 0.000 0.745 326 L CB -0.280 41.779 42.059 -0.001 0.000 0.898 326 L HN 0.121 nan 8.230 nan 0.000 0.433 327 E N -0.292 119.917 120.200 0.015 0.000 2.085 327 E HA -0.278 4.072 4.350 0.001 0.000 0.194 327 E C 1.973 178.588 176.600 0.026 0.000 0.994 327 E CA 1.189 57.600 56.400 0.018 0.000 0.801 327 E CB -0.177 29.534 29.700 0.019 0.000 0.743 327 E HN 0.381 nan 8.360 nan 0.000 0.453 328 Q N 0.883 120.700 119.800 0.027 0.000 1.975 328 Q HA -0.119 4.222 4.340 0.001 0.000 0.205 328 Q C 2.162 178.186 176.000 0.041 0.000 0.990 328 Q CA 1.154 56.975 55.803 0.030 0.000 0.845 328 Q CB -0.638 28.115 28.738 0.025 0.000 0.913 328 Q HN 0.220 nan 8.270 nan 0.000 0.420 329 L N 0.369 121.616 121.223 0.040 0.000 2.189 329 L HA -0.232 4.108 4.340 0.001 0.000 0.214 329 L C 2.198 179.120 176.870 0.086 0.000 1.097 329 L CA 1.791 56.665 54.840 0.057 0.000 0.764 329 L CB -0.651 41.431 42.059 0.038 0.000 0.900 329 L HN 0.487 nan 8.230 nan 0.000 0.436 330 Q N -0.238 119.598 119.800 0.060 0.000 2.020 330 Q HA -0.175 4.166 4.340 0.001 0.000 0.198 330 Q C 2.228 178.306 176.000 0.129 0.000 0.974 330 Q CA 1.259 57.108 55.803 0.076 0.000 0.829 330 Q CB -0.117 28.637 28.738 0.028 0.000 0.894 330 Q HN 0.496 nan 8.270 nan 0.000 0.433 331 R N 0.529 121.079 120.500 0.083 0.000 2.103 331 R HA -0.174 4.167 4.340 0.001 0.000 0.242 331 R C 2.105 178.452 176.300 0.079 0.000 1.142 331 R CA 1.582 57.725 56.100 0.072 0.000 0.960 331 R CB -0.155 30.172 30.300 0.045 0.000 0.858 331 R HN 0.388 nan 8.270 nan 0.000 0.439 332 E N -0.593 119.657 120.200 0.084 0.000 2.204 332 E HA -0.186 4.164 4.350 0.001 0.000 0.194 332 E C 1.540 178.200 176.600 0.100 0.000 0.989 332 E CA 0.927 57.371 56.400 0.073 0.000 0.824 332 E CB -0.057 29.682 29.700 0.066 0.000 0.756 332 E HN 0.315 nan 8.360 nan 0.000 0.477 333 F N 1.596 121.547 119.950 0.001 0.000 2.219 333 F HA 0.010 4.537 4.527 0.001 0.000 0.294 333 F C 1.647 177.447 175.800 0.001 0.000 1.086 333 F CA 0.696 58.697 58.000 0.001 0.000 1.330 333 F CB 0.221 39.222 39.000 0.002 0.000 1.047 333 F HN -0.112 nan 8.300 nan 0.000 0.495 334 N N 0.853 119.700 118.700 0.245 0.000 2.512 334 N HA -0.097 4.643 4.740 0.001 0.000 0.183 334 N C 1.481 176.989 175.510 -0.002 0.000 1.073 334 N CA 0.630 53.764 53.050 0.140 0.000 0.911 334 N CB -0.228 38.352 38.487 0.155 0.000 0.964 334 N HN 0.414 nan 8.380 nan 0.000 0.447 335 K N 0.823 121.209 120.400 -0.024 0.000 1.984 335 K HA -0.002 4.318 4.320 0.001 0.000 0.209 335 K C 1.663 178.210 176.600 -0.088 0.000 1.046 335 K CA 0.947 57.208 56.287 -0.042 0.000 0.934 335 K CB -0.127 32.357 32.500 -0.027 0.000 0.717 335 K HN 0.176 nan 8.250 nan 0.000 0.438 336 L N 0.224 121.354 121.223 -0.155 0.000 2.599 336 L HA 0.185 4.526 4.340 0.001 0.000 0.230 336 L C -0.105 176.644 176.870 -0.202 0.000 1.141 336 L CA -0.241 54.497 54.840 -0.169 0.000 0.877 336 L CB -0.800 41.149 42.059 -0.183 0.000 1.009 336 L HN 0.038 nan 8.230 nan 0.000 0.447 337 K N 0.000 120.270 120.400 -0.217 0.000 2.780 337 K HA 0.000 4.320 4.320 0.001 0.000 0.191 337 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 337 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543