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 2v90_1_A DATA FIRST_RESID 245 DATA SEQUENCE MKPRCLHLEK GPQGFGFLLR EEKGLDGRPG QFLWEVDPGL PAKKAGMQAG DATA SEQUENCE DRLVAVAGES VEGLGHEETV SRIQGQGSCV SLTVVDPEAD RETSV 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 245 M HA 0.000 nan 4.480 nan 0.000 0.227 245 M C 0.000 176.291 176.300 -0.015 0.000 1.140 245 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 245 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 246 K N 4.482 124.872 120.400 -0.016 0.000 2.322 246 K HA 0.539 4.860 4.320 0.001 0.000 0.283 246 K C -2.401 174.184 176.600 -0.025 0.000 1.042 246 K CA -1.423 54.853 56.287 -0.018 0.000 0.958 246 K CB 0.135 32.626 32.500 -0.015 0.000 0.984 246 K HN 0.309 nan 8.250 nan 0.000 0.473 247 P HA 0.041 nan 4.420 nan 0.000 0.267 247 P C -0.907 176.368 177.300 -0.042 0.000 1.200 247 P CA -0.021 63.054 63.100 -0.042 0.000 0.772 247 P CB 0.609 32.282 31.700 -0.045 0.000 0.855 248 R N 1.060 121.527 120.500 -0.055 0.000 2.599 248 R HA 0.562 4.903 4.340 0.001 0.000 0.295 248 R C -1.075 175.176 176.300 -0.081 0.000 0.963 248 R CA -0.657 55.411 56.100 -0.053 0.000 0.883 248 R CB 1.577 31.847 30.300 -0.050 0.000 1.171 248 R HN 0.458 nan 8.270 nan 0.000 0.450 249 C N 5.907 125.162 119.300 -0.075 0.000 2.251 249 C HA 0.552 5.013 4.460 0.001 0.000 0.323 249 C C -0.491 174.387 174.990 -0.188 0.000 1.241 249 C CA -0.571 58.361 59.018 -0.144 0.000 1.601 249 C CB -1.023 26.656 27.740 -0.102 0.000 2.251 249 C HN 0.690 nan 8.230 nan 0.000 0.488 250 L N 6.853 127.914 121.223 -0.271 0.000 2.331 250 L HA 0.605 4.946 4.340 0.001 0.000 0.275 250 L C 0.038 176.660 176.870 -0.413 0.000 1.022 250 L CA -0.458 54.255 54.840 -0.211 0.000 0.812 250 L CB 1.070 43.042 42.059 -0.145 0.000 1.257 250 L HN 0.563 nan 8.230 nan 0.000 0.435 251 H N 3.264 122.316 119.070 -0.030 0.000 2.646 251 H HA 0.505 5.062 4.556 0.001 0.000 0.328 251 H C -1.125 174.211 175.328 0.013 0.000 0.998 251 H CA -0.633 55.407 56.048 -0.014 0.000 1.225 251 H CB 2.117 31.879 29.762 0.000 0.000 1.457 251 H HN 0.242 nan 8.280 nan 0.000 0.505 252 L N 2.754 124.029 121.223 0.087 0.000 2.334 252 L HA 0.335 4.676 4.340 0.001 0.000 0.273 252 L C 0.061 177.099 176.870 0.281 0.000 1.013 252 L CA -0.590 54.341 54.840 0.152 0.000 0.816 252 L CB 1.796 43.895 42.059 0.066 0.000 1.278 252 L HN 0.533 nan 8.230 nan 0.000 0.431 253 E N 1.304 121.684 120.200 0.300 0.000 2.222 253 E HA 0.461 4.812 4.350 0.001 0.000 0.267 253 E C -1.034 175.698 176.600 0.221 0.000 0.884 253 E CA -0.748 55.809 56.400 0.261 0.000 0.764 253 E CB 1.899 31.684 29.700 0.141 0.000 1.169 253 E HN 0.256 nan 8.360 nan 0.000 0.413 254 K N 1.114 121.552 120.400 0.065 0.000 2.144 254 K HA 0.673 4.994 4.320 0.001 0.000 0.270 254 K C -0.018 176.486 176.600 -0.160 0.000 1.005 254 K CA -0.339 55.760 56.287 -0.314 0.000 0.932 254 K CB 0.862 32.969 32.500 -0.655 0.000 1.021 254 K HN 0.625 nan 8.250 nan 0.000 0.462 255 G N 2.053 110.751 108.800 -0.171 0.000 3.108 255 G HA2 0.326 4.287 3.960 0.001 0.000 0.268 255 G HA3 0.326 4.287 3.960 0.001 0.000 0.268 255 G C -2.083 172.748 174.900 -0.114 0.000 1.361 255 G CA -1.146 43.897 45.100 -0.094 0.000 1.047 255 G HN 0.457 nan 8.290 nan 0.000 0.540 256 P HA -0.034 nan 4.420 nan 0.000 0.221 256 P C 0.921 178.176 177.300 -0.074 0.000 1.145 256 P CA 1.093 64.153 63.100 -0.067 0.000 0.795 256 P CB 0.243 31.919 31.700 -0.041 0.000 0.775 257 Q N -1.109 118.647 119.800 -0.073 0.000 2.188 257 Q HA 0.424 4.765 4.340 0.001 0.000 0.212 257 Q C 0.878 176.821 176.000 -0.094 0.000 0.846 257 Q CA 0.149 55.914 55.803 -0.064 0.000 0.989 257 Q CB 0.520 29.239 28.738 -0.032 0.000 1.114 257 Q HN 0.137 nan 8.270 nan 0.000 0.488 258 G N 0.319 109.016 108.800 -0.171 0.000 2.545 258 G HA2 -0.309 3.652 3.960 0.001 0.000 0.216 258 G HA3 -0.309 3.652 3.960 0.001 0.000 0.216 258 G C -0.133 174.589 174.900 -0.297 0.000 1.314 258 G CA -0.409 44.520 45.100 -0.285 0.000 0.906 258 G HN 0.176 nan 8.290 nan 0.000 0.563 259 F N 1.626 121.547 119.950 -0.048 0.000 2.335 259 F HA 0.378 4.906 4.527 0.002 0.000 0.296 259 F C 2.381 178.228 175.800 0.079 0.000 1.091 259 F CA 1.873 59.890 58.000 0.028 0.000 1.399 259 F CB -0.134 38.895 39.000 0.048 0.000 1.067 259 F HN 1.948 nan 8.300 nan 0.000 0.520 260 G N 0.835 109.733 108.800 0.164 0.000 2.325 260 G HA2 -0.207 3.754 3.960 0.001 0.000 0.248 260 G HA3 -0.207 3.754 3.960 0.001 0.000 0.248 260 G C -0.342 174.724 174.900 0.277 0.000 1.108 260 G CA -0.024 45.172 45.100 0.161 0.000 0.881 260 G HN 0.456 nan 8.290 nan 0.000 0.494 261 F N -1.938 118.096 119.950 0.140 0.000 2.631 261 F HA 0.812 5.340 4.527 0.001 0.000 0.308 261 F C -0.896 174.985 175.800 0.135 0.000 1.097 261 F CA -2.421 55.654 58.000 0.125 0.000 0.952 261 F CB 1.402 40.465 39.000 0.106 0.000 1.307 261 F HN 0.198 nan 8.300 nan 0.000 0.450 262 L N 3.852 125.291 121.223 0.360 0.000 2.257 262 L HA 0.590 4.931 4.340 0.001 0.000 0.290 262 L C -1.207 175.935 176.870 0.454 0.000 1.044 262 L CA -0.652 54.363 54.840 0.290 0.000 0.810 262 L CB 0.999 43.206 42.059 0.247 0.000 1.193 262 L HN 0.790 nan 8.230 nan 0.000 0.425 263 L N 6.147 127.617 121.223 0.411 0.000 2.276 263 L HA 0.515 4.856 4.340 0.001 0.000 0.286 263 L C -0.272 176.839 176.870 0.403 0.000 1.061 263 L CA 0.275 55.397 54.840 0.469 0.000 0.807 263 L CB 0.578 42.901 42.059 0.440 0.000 1.177 263 L HN 0.736 nan 8.230 nan 0.000 0.429 264 R N 3.973 124.697 120.500 0.373 0.000 2.621 264 R HA 0.347 4.688 4.340 0.001 0.000 0.292 264 R C -0.797 175.642 176.300 0.233 0.000 0.969 264 R CA -0.682 55.484 56.100 0.111 0.000 0.887 264 R CB 1.371 31.507 30.300 -0.273 0.000 1.180 264 R HN 0.757 nan 8.270 nan 0.000 0.450 265 E N 2.595 122.812 120.200 0.029 0.000 2.354 265 E HA 0.050 4.401 4.350 0.001 0.000 0.269 265 E C -0.952 175.750 176.600 0.169 0.000 1.036 265 E CA -0.164 56.330 56.400 0.155 0.000 0.876 265 E CB 0.903 30.628 29.700 0.041 0.000 1.009 265 E HN 0.384 nan 8.360 nan 0.000 0.416 266 E N 3.375 123.791 120.200 0.359 0.000 2.234 266 E HA 0.268 4.619 4.350 0.001 0.000 0.266 266 E C -1.040 175.701 176.600 0.236 0.000 0.877 266 E CA -0.713 55.836 56.400 0.249 0.000 0.758 266 E CB 1.870 31.696 29.700 0.210 0.000 1.170 266 E HN 0.414 nan 8.360 nan 0.000 0.415 267 K N 0.643 121.120 120.400 0.128 0.000 2.144 267 K HA 0.443 4.764 4.320 0.001 0.000 0.270 267 K C 0.672 177.332 176.600 0.100 0.000 1.005 267 K CA -0.498 55.852 56.287 0.105 0.000 0.932 267 K CB 1.134 33.670 32.500 0.061 0.000 1.021 267 K HN 0.553 nan 8.250 nan 0.000 0.462 268 G N 1.230 110.087 108.800 0.095 0.000 2.684 268 G HA2 0.009 3.970 3.960 0.001 0.000 0.255 268 G HA3 0.009 3.970 3.960 0.001 0.000 0.255 268 G C 0.992 175.922 174.900 0.049 0.000 1.219 268 G CA -0.475 44.670 45.100 0.074 0.000 0.901 268 G HN 0.608 nan 8.290 nan 0.000 0.548 269 L N -0.017 121.230 121.223 0.039 0.000 2.187 269 L HA -0.083 4.257 4.340 0.001 0.000 0.213 269 L C 2.233 179.118 176.870 0.025 0.000 1.100 269 L CA 1.561 56.418 54.840 0.028 0.000 0.765 269 L CB -0.341 41.732 42.059 0.023 0.000 0.904 269 L HN 0.692 nan 8.230 nan 0.000 0.437 270 D N -0.689 119.728 120.400 0.029 0.000 2.328 270 D HA 0.045 4.685 4.640 0.001 0.000 0.226 270 D C 1.511 177.827 176.300 0.026 0.000 1.066 270 D CA 0.713 54.728 54.000 0.025 0.000 0.861 270 D CB 0.163 40.978 40.800 0.024 0.000 0.912 270 D HN 0.263 nan 8.370 nan 0.000 0.521 271 G N 0.599 109.418 108.800 0.031 0.000 2.199 271 G HA2 -0.367 3.594 3.960 0.001 0.000 0.254 271 G HA3 -0.367 3.594 3.960 0.001 0.000 0.254 271 G C 0.390 175.314 174.900 0.039 0.000 0.982 271 G CA 0.064 45.183 45.100 0.031 0.000 0.632 271 G HN 0.625 nan 8.290 nan 0.000 0.529 272 R N 2.013 122.538 120.500 0.043 0.000 2.401 272 R HA 0.418 4.759 4.340 0.001 0.000 0.299 272 R C -2.040 174.298 176.300 0.063 0.000 1.064 272 R CA -1.047 55.080 56.100 0.045 0.000 1.000 272 R CB 0.585 30.909 30.300 0.039 0.000 0.973 272 R HN 0.182 nan 8.270 nan 0.000 0.438 273 P HA 0.200 nan 4.420 nan 0.000 0.279 273 P C -0.810 176.534 177.300 0.073 0.000 1.239 273 P CA -0.297 62.852 63.100 0.083 0.000 0.789 273 P CB 1.643 33.387 31.700 0.074 0.000 0.933 274 G N 2.153 111.024 108.800 0.118 0.000 2.481 274 G HA2 0.502 4.463 3.960 0.001 0.000 0.315 274 G HA3 0.502 4.463 3.960 0.001 0.000 0.315 274 G C -1.182 173.697 174.900 -0.035 0.000 1.231 274 G CA -0.470 44.621 45.100 -0.016 0.000 0.968 274 G HN 0.361 nan 8.290 nan 0.000 0.482 275 Q N 0.688 120.328 119.800 -0.265 0.000 2.322 275 Q HA 0.496 4.836 4.340 0.001 0.000 0.265 275 Q C -1.393 174.404 176.000 -0.338 0.000 0.985 275 Q CA -0.342 55.411 55.803 -0.083 0.000 0.849 275 Q CB 2.375 31.124 28.738 0.017 0.000 1.274 275 Q HN 0.448 nan 8.270 nan 0.000 0.449 276 F N 1.147 121.233 119.950 0.228 0.000 2.532 276 F HA 0.374 4.902 4.527 0.001 0.000 0.321 276 F C -0.036 175.922 175.800 0.265 0.000 1.089 276 F CA -1.086 57.046 58.000 0.219 0.000 0.926 276 F CB 1.262 40.439 39.000 0.295 0.000 1.168 276 F HN 0.277 nan 8.300 nan 0.000 0.459 277 L N 3.697 125.088 121.223 0.280 0.000 2.385 277 L HA 0.051 4.391 4.340 0.001 0.000 0.285 277 L C 0.633 177.660 176.870 0.263 0.000 1.125 277 L CA 0.393 55.362 54.840 0.214 0.000 0.890 277 L CB 0.145 42.168 42.059 -0.061 0.000 1.251 277 L HN 0.748 nan 8.230 nan 0.000 0.445 278 W N 2.761 124.171 121.300 0.182 0.000 2.494 278 W HA 0.098 4.758 4.660 0.001 0.000 0.286 278 W C 0.135 176.715 176.519 0.101 0.000 1.218 278 W CA 0.456 57.879 57.345 0.130 0.000 1.313 278 W CB 0.673 30.205 29.460 0.120 0.000 1.105 278 W HN 0.468 nan 8.180 nan 0.000 0.561 279 E N -0.144 120.260 120.200 0.339 0.000 2.331 279 E HA 0.312 4.663 4.350 0.001 0.000 0.275 279 E C -1.450 175.282 176.600 0.220 0.000 0.895 279 E CA -0.595 55.937 56.400 0.220 0.000 0.753 279 E CB 3.004 32.844 29.700 0.232 0.000 1.216 279 E HN -0.417 nan 8.360 nan 0.000 0.434 280 V N 2.379 122.385 119.914 0.153 0.000 2.407 280 V HA 0.171 4.292 4.120 0.001 0.000 0.291 280 V C -0.656 175.516 176.094 0.130 0.000 1.018 280 V CA -1.025 61.374 62.300 0.165 0.000 0.842 280 V CB 1.535 33.421 31.823 0.105 0.000 0.996 280 V HN 0.632 nan 8.190 nan 0.000 0.426 281 D N 6.576 127.062 120.400 0.143 0.000 2.417 281 D HA 0.217 4.858 4.640 0.001 0.000 0.250 281 D C -2.343 174.008 176.300 0.085 0.000 1.166 281 D CA -1.052 53.009 54.000 0.102 0.000 0.881 281 D CB 1.170 42.028 40.800 0.096 0.000 1.164 281 D HN 0.278 nan 8.370 nan 0.000 0.467 282 P HA 0.076 nan 4.420 nan 0.000 0.266 282 P C 1.002 178.333 177.300 0.051 0.000 1.195 282 P CA 0.242 63.374 63.100 0.052 0.000 0.768 282 P CB 0.542 32.266 31.700 0.040 0.000 0.838 283 G N 0.948 109.777 108.800 0.049 0.000 2.162 283 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 283 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 283 G C -0.161 174.770 174.900 0.052 0.000 0.976 283 G CA -0.041 45.086 45.100 0.044 0.000 0.655 283 G HN 0.458 nan 8.290 nan 0.000 0.533 284 L N -1.173 120.093 121.223 0.071 0.000 2.286 284 L HA 0.463 4.804 4.340 0.001 0.000 0.265 284 L C -1.266 175.674 176.870 0.118 0.000 1.012 284 L CA -2.501 52.390 54.840 0.086 0.000 0.818 284 L CB 1.781 43.894 42.059 0.090 0.000 1.337 284 L HN -0.201 nan 8.230 nan 0.000 0.438 285 P HA -0.186 nan 4.420 nan 0.000 0.216 285 P C 1.161 178.573 177.300 0.187 0.000 1.150 285 P CA 1.579 64.786 63.100 0.178 0.000 0.843 285 P CB 0.210 32.063 31.700 0.255 0.000 0.787 286 A N -0.137 122.828 122.820 0.242 0.000 1.851 286 A HA -0.273 4.048 4.320 0.001 0.000 0.216 286 A C 2.291 179.936 177.584 0.102 0.000 1.195 286 A CA 2.442 54.595 52.037 0.193 0.000 0.622 286 A CB -1.361 17.837 19.000 0.330 0.000 0.831 286 A HN 0.049 nan 8.150 nan 0.000 0.444 287 K N 0.168 120.634 120.400 0.110 0.000 2.044 287 K HA -0.167 4.154 4.320 0.001 0.000 0.210 287 K C 1.915 178.547 176.600 0.053 0.000 1.049 287 K CA 2.219 58.548 56.287 0.069 0.000 0.927 287 K CB -0.251 32.292 32.500 0.072 0.000 0.713 287 K HN 0.511 nan 8.250 nan 0.000 0.443 288 K N -0.682 119.757 120.400 0.064 0.000 2.211 288 K HA 0.007 4.328 4.320 0.001 0.000 0.203 288 K C 1.560 178.189 176.600 0.049 0.000 1.050 288 K CA 0.975 57.294 56.287 0.053 0.000 0.945 288 K CB 0.039 32.574 32.500 0.058 0.000 0.732 288 K HN 0.197 nan 8.250 nan 0.000 0.451 289 A N 0.583 123.436 122.820 0.056 0.000 2.302 289 A HA 0.253 4.574 4.320 0.001 0.000 0.219 289 A C 1.249 178.843 177.584 0.017 0.000 1.243 289 A CA 0.615 52.679 52.037 0.044 0.000 0.856 289 A CB -0.368 18.666 19.000 0.056 0.000 0.893 289 A HN 0.393 nan 8.150 nan 0.000 0.491 290 G N -0.944 107.863 108.800 0.013 0.000 2.157 290 G HA2 -0.290 3.670 3.960 0.001 0.000 0.248 290 G HA3 -0.290 3.670 3.960 0.001 0.000 0.248 290 G C 0.290 175.175 174.900 -0.025 0.000 0.979 290 G CA 0.310 45.408 45.100 -0.003 0.000 0.650 290 G HN 0.948 nan 8.290 nan 0.000 0.529 291 M N 0.801 120.380 119.600 -0.036 0.000 2.245 291 M HA 0.549 5.030 4.480 0.001 0.000 0.344 291 M C 0.167 176.439 176.300 -0.046 0.000 1.170 291 M CA 0.349 55.605 55.300 -0.073 0.000 1.135 291 M CB 0.424 32.945 32.600 -0.131 0.000 1.574 291 M HN 0.254 nan 8.290 nan 0.000 0.452 292 Q N 3.251 123.017 119.800 -0.057 0.000 2.337 292 Q HA 0.632 4.973 4.340 0.001 0.000 0.266 292 Q C -0.622 175.353 176.000 -0.043 0.000 1.023 292 Q CA -0.943 54.836 55.803 -0.040 0.000 0.829 292 Q CB 2.006 30.720 28.738 -0.041 0.000 1.306 292 Q HN 0.915 nan 8.270 nan 0.000 0.449 293 A N 1.068 123.869 122.820 -0.031 0.000 2.540 293 A HA 0.397 4.718 4.320 0.001 0.000 0.239 293 A C 1.209 178.734 177.584 -0.098 0.000 1.061 293 A CA 1.064 53.072 52.037 -0.049 0.000 0.758 293 A CB -0.586 18.381 19.000 -0.054 0.000 0.991 293 A HN 1.074 nan 8.150 nan 0.000 0.502 294 G N 1.844 110.565 108.800 -0.131 0.000 2.195 294 G HA2 -0.196 3.764 3.960 0.001 0.000 0.246 294 G HA3 -0.196 3.764 3.960 0.001 0.000 0.246 294 G C -0.023 174.883 174.900 0.010 0.000 0.984 294 G CA 0.289 45.311 45.100 -0.130 0.000 0.633 294 G HN 0.863 nan 8.290 nan 0.000 0.525 295 D N 0.437 120.837 120.400 -0.000 0.000 2.443 295 D HA 0.315 4.956 4.640 0.001 0.000 0.239 295 D C 0.905 177.230 176.300 0.043 0.000 1.136 295 D CA 0.122 54.117 54.000 -0.009 0.000 0.879 295 D CB 0.591 41.338 40.800 -0.088 0.000 1.195 295 D HN 0.477 nan 8.370 nan 0.000 0.443 296 R N 2.570 123.062 120.500 -0.014 0.000 2.297 296 R HA 0.275 4.616 4.340 0.001 0.000 0.308 296 R C -0.787 175.377 176.300 -0.227 0.000 1.029 296 R CA -0.803 55.164 56.100 -0.221 0.000 0.929 296 R CB 0.526 30.683 30.300 -0.237 0.000 1.046 296 R HN 0.257 nan 8.270 nan 0.000 0.461 297 L N 6.732 127.793 121.223 -0.270 0.000 2.278 297 L HA 0.107 4.448 4.340 0.001 0.000 0.287 297 L C 0.596 177.355 176.870 -0.185 0.000 1.072 297 L CA 0.257 54.973 54.840 -0.206 0.000 0.819 297 L CB 1.575 43.532 42.059 -0.170 0.000 1.176 297 L HN 0.668 nan 8.230 nan 0.000 0.435 298 V N 2.230 122.055 119.914 -0.149 0.000 3.523 298 V HA 0.734 4.854 4.120 0.001 0.000 0.255 298 V C 0.564 176.601 176.094 -0.094 0.000 1.226 298 V CA 0.569 62.798 62.300 -0.117 0.000 1.092 298 V CB -0.239 31.525 31.823 -0.098 0.000 0.817 298 V HN 0.829 nan 8.190 nan 0.000 0.458 299 A N -0.274 122.486 122.820 -0.100 0.000 2.574 299 A HA 0.818 5.139 4.320 0.001 0.000 0.297 299 A C -1.260 176.267 177.584 -0.095 0.000 1.062 299 A CA -0.416 51.571 52.037 -0.084 0.000 0.686 299 A CB 2.236 21.192 19.000 -0.073 0.000 1.285 299 A HN 0.445 nan 8.150 nan 0.000 0.403 300 V N 1.196 121.065 119.914 -0.075 0.000 2.531 300 V HA 0.627 4.748 4.120 0.001 0.000 0.301 300 V C 0.898 176.959 176.094 -0.055 0.000 1.034 300 V CA 0.424 62.679 62.300 -0.075 0.000 0.865 300 V CB 1.094 32.884 31.823 -0.056 0.000 0.995 300 V HN 2.563 nan 8.190 nan 0.000 0.424 301 A N 3.830 126.616 122.820 -0.057 0.000 2.783 301 A HA 0.006 4.326 4.320 0.001 0.000 0.292 301 A C 1.779 179.350 177.584 -0.021 0.000 1.495 301 A CA 1.485 53.506 52.037 -0.027 0.000 0.787 301 A CB -1.580 17.415 19.000 -0.009 0.000 1.017 301 A HN 2.728 nan 8.150 nan 0.000 0.516 302 G N -2.293 106.486 108.800 -0.035 0.000 2.179 302 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 302 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 302 G C -0.162 174.723 174.900 -0.025 0.000 0.977 302 G CA 0.879 45.965 45.100 -0.025 0.000 0.641 302 G HN 1.218 nan 8.290 nan 0.000 0.533 303 E N 0.528 120.711 120.200 -0.029 0.000 2.183 303 E HA 0.511 4.862 4.350 0.001 0.000 0.271 303 E C 0.012 176.592 176.600 -0.034 0.000 0.919 303 E CA -0.261 56.123 56.400 -0.025 0.000 0.781 303 E CB 1.645 31.333 29.700 -0.019 0.000 1.140 303 E HN 0.170 nan 8.360 nan 0.000 0.402 304 S N 1.251 116.933 115.700 -0.031 0.000 2.549 304 S HA 0.030 4.501 4.470 0.001 0.000 0.283 304 S C 0.683 175.260 174.600 -0.038 0.000 1.320 304 S CA -0.531 57.647 58.200 -0.037 0.000 1.058 304 S CB 0.442 63.623 63.200 -0.032 0.000 0.882 304 S HN 0.438 nan 8.310 nan 0.000 0.498 305 V N 1.744 121.628 119.914 -0.050 0.000 3.214 305 V HA 0.450 4.571 4.120 0.001 0.000 0.330 305 V C 0.251 176.314 176.094 -0.051 0.000 1.403 305 V CA -0.466 61.805 62.300 -0.048 0.000 1.143 305 V CB -0.851 30.939 31.823 -0.054 0.000 1.098 305 V HN 0.807 nan 8.190 nan 0.000 0.463 306 E N 1.750 121.921 120.200 -0.049 0.000 2.376 306 E HA 0.442 4.793 4.350 0.001 0.000 0.266 306 E C 1.339 177.924 176.600 -0.026 0.000 1.009 306 E CA 0.620 56.992 56.400 -0.046 0.000 0.902 306 E CB 0.769 30.444 29.700 -0.040 0.000 0.972 306 E HN 0.680 nan 8.360 nan 0.000 0.439 307 G N 3.007 111.796 108.800 -0.019 0.000 2.184 307 G HA2 -0.299 3.662 3.960 0.001 0.000 0.264 307 G HA3 -0.299 3.662 3.960 0.001 0.000 0.264 307 G C 0.185 175.088 174.900 0.005 0.000 0.975 307 G CA -0.041 45.058 45.100 -0.001 0.000 0.642 307 G HN 0.403 nan 8.290 nan 0.000 0.536 308 L N 0.628 121.850 121.223 -0.002 0.000 2.357 308 L HA 0.636 4.977 4.340 0.001 0.000 0.273 308 L C 1.516 178.400 176.870 0.023 0.000 1.080 308 L CA -0.358 54.485 54.840 0.005 0.000 0.803 308 L CB 1.145 43.200 42.059 -0.008 0.000 1.174 308 L HN 0.199 nan 8.230 nan 0.000 0.443 309 G N -0.856 107.965 108.800 0.034 0.000 2.653 309 G HA2 0.027 3.988 3.960 0.001 0.000 0.265 309 G HA3 0.027 3.988 3.960 0.001 0.000 0.265 309 G C 0.443 175.395 174.900 0.086 0.000 1.237 309 G CA 0.009 45.148 45.100 0.066 0.000 0.946 309 G HN 0.811 nan 8.290 nan 0.000 0.522 310 H N -0.650 118.432 119.070 0.019 0.000 2.294 310 H HA -0.092 4.465 4.556 0.001 0.000 0.306 310 H C 2.568 177.909 175.328 0.021 0.000 1.065 310 H CA 2.176 58.239 56.048 0.025 0.000 1.343 310 H CB -0.029 29.747 29.762 0.024 0.000 1.396 310 H HN 0.716 nan 8.280 nan 0.000 0.506 311 E N 0.003 120.226 120.200 0.039 0.000 2.097 311 E HA -0.298 4.053 4.350 0.001 0.000 0.196 311 E C 2.088 178.657 176.600 -0.052 0.000 1.000 311 E CA 1.682 58.069 56.400 -0.022 0.000 0.804 311 E CB -0.236 29.484 29.700 0.033 0.000 0.740 311 E HN 0.528 nan 8.360 nan 0.000 0.454 312 E N 0.722 120.906 120.200 -0.025 0.000 2.110 312 E HA -0.138 4.212 4.350 0.001 0.000 0.193 312 E C 1.877 178.451 176.600 -0.044 0.000 0.988 312 E CA 2.126 58.511 56.400 -0.025 0.000 0.804 312 E CB -0.357 29.339 29.700 -0.007 0.000 0.745 312 E HN 0.364 nan 8.360 nan 0.000 0.458 313 T N -0.451 114.060 114.554 -0.072 0.000 2.851 313 T HA -0.043 4.308 4.350 0.001 0.000 0.262 313 T C 1.880 176.526 174.700 -0.090 0.000 1.043 313 T CA 1.049 63.104 62.100 -0.075 0.000 1.140 313 T CB -0.288 68.537 68.868 -0.070 0.000 0.872 313 T HN 0.003 nan 8.240 nan 0.000 0.446 314 V N 2.477 122.287 119.914 -0.172 0.000 2.282 314 V HA -0.220 3.901 4.120 0.001 0.000 0.249 314 V C 2.888 178.947 176.094 -0.057 0.000 1.057 314 V CA 2.236 64.454 62.300 -0.137 0.000 1.032 314 V CB -1.026 30.668 31.823 -0.215 0.000 0.645 314 V HN 0.679 nan 8.190 nan 0.000 0.447 315 S N 0.197 115.867 115.700 -0.050 0.000 2.382 315 S HA -0.259 4.212 4.470 0.001 0.000 0.228 315 S C 2.089 176.685 174.600 -0.008 0.000 1.027 315 S CA 1.655 59.843 58.200 -0.021 0.000 0.991 315 S CB -0.466 62.724 63.200 -0.017 0.000 0.823 315 S HN 0.584 nan 8.310 nan 0.000 0.469 316 R N 0.430 120.921 120.500 -0.015 0.000 2.096 316 R HA 0.147 4.488 4.340 0.001 0.000 0.235 316 R C 2.325 178.627 176.300 0.003 0.000 1.127 316 R CA 1.727 57.823 56.100 -0.008 0.000 0.968 316 R CB -0.541 29.748 30.300 -0.018 0.000 0.861 316 R HN 0.491 nan 8.270 nan 0.000 0.440 317 I N 0.747 121.321 120.570 0.007 0.000 2.202 317 I HA -0.290 3.880 4.170 0.001 0.000 0.242 317 I C 2.311 178.478 176.117 0.083 0.000 1.091 317 I CA 1.408 62.727 61.300 0.030 0.000 1.368 317 I CB -0.253 37.777 38.000 0.049 0.000 1.058 317 I HN 0.200 nan 8.210 nan 0.000 0.410 318 Q N 0.408 120.249 119.800 0.069 0.000 2.170 318 Q HA -0.149 4.191 4.340 0.001 0.000 0.203 318 Q C 2.271 178.309 176.000 0.063 0.000 0.976 318 Q CA 1.439 57.287 55.803 0.076 0.000 0.858 318 Q CB -0.405 28.354 28.738 0.034 0.000 0.907 318 Q HN 0.658 nan 8.270 nan 0.000 0.433 319 G N 0.147 108.973 108.800 0.043 0.000 2.598 319 G HA2 -0.188 3.773 3.960 0.001 0.000 0.215 319 G HA3 -0.188 3.773 3.960 0.001 0.000 0.215 319 G C 1.286 176.213 174.900 0.045 0.000 1.131 319 G CA 0.198 45.318 45.100 0.034 0.000 0.785 319 G HN 0.159 nan 8.290 nan 0.000 0.539 320 Q N -0.071 119.769 119.800 0.066 0.000 2.392 320 Q HA 0.218 4.559 4.340 0.001 0.000 0.203 320 Q C 1.763 177.827 176.000 0.106 0.000 0.917 320 Q CA 0.564 56.413 55.803 0.076 0.000 0.939 320 Q CB 0.462 29.242 28.738 0.070 0.000 1.063 320 Q HN 0.457 nan 8.270 nan 0.000 0.516 321 G N 0.879 109.748 108.800 0.115 0.000 2.531 321 G HA2 -0.360 3.600 3.960 0.001 0.000 0.274 321 G HA3 -0.360 3.600 3.960 0.001 0.000 0.274 321 G C 0.916 175.900 174.900 0.141 0.000 1.159 321 G CA 0.451 45.608 45.100 0.096 0.000 0.969 321 G HN 0.296 nan 8.290 nan 0.000 0.554 322 S N -0.672 115.084 115.700 0.094 0.000 2.428 322 S HA 0.140 4.611 4.470 0.001 0.000 0.230 322 S C 0.866 175.584 174.600 0.196 0.000 1.014 322 S CA 1.345 59.591 58.200 0.077 0.000 0.957 322 S CB -0.111 63.111 63.200 0.035 0.000 0.784 322 S HN 0.840 nan 8.310 nan 0.000 0.499 323 C N 1.371 120.792 119.300 0.201 0.000 2.408 323 C HA 0.826 5.287 4.460 0.001 0.000 0.321 323 C C -0.090 175.009 174.990 0.182 0.000 1.245 323 C CA -0.941 58.204 59.018 0.212 0.000 1.523 323 C CB 0.995 28.817 27.740 0.137 0.000 2.178 323 C HN 0.231 nan 8.230 nan 0.000 0.488 324 V N 3.457 123.449 119.914 0.130 0.000 2.733 324 V HA 0.646 4.767 4.120 0.001 0.000 0.306 324 V C -0.186 175.862 176.094 -0.075 0.000 1.084 324 V CA 0.024 62.319 62.300 -0.008 0.000 0.905 324 V CB 2.270 34.002 31.823 -0.152 0.000 1.010 324 V HN 0.929 nan 8.190 nan 0.000 0.424 325 S N 7.023 122.674 115.700 -0.082 0.000 2.499 325 S HA 0.703 5.174 4.470 0.001 0.000 0.275 325 S C -0.796 173.661 174.600 -0.238 0.000 1.257 325 S CA -0.357 57.701 58.200 -0.237 0.000 1.050 325 S CB 0.069 63.172 63.200 -0.161 0.000 0.937 325 S HN 0.625 nan 8.310 nan 0.000 0.490 326 L N 4.444 125.487 121.223 -0.299 0.000 2.381 326 L HA 0.455 4.796 4.340 0.001 0.000 0.274 326 L C -0.327 176.402 176.870 -0.236 0.000 0.988 326 L CA -0.706 53.985 54.840 -0.248 0.000 0.824 326 L CB 2.448 44.338 42.059 -0.283 0.000 1.263 326 L HN 0.530 nan 8.230 nan 0.000 0.410 327 T N 2.800 117.243 114.554 -0.184 0.000 2.771 327 T HA 0.569 4.920 4.350 0.001 0.000 0.281 327 T C -0.128 174.484 174.700 -0.147 0.000 0.982 327 T CA -0.517 61.491 62.100 -0.153 0.000 0.978 327 T CB 1.737 70.535 68.868 -0.115 0.000 0.930 327 T HN 0.404 nan 8.240 nan 0.000 0.447 328 V N 0.813 120.645 119.914 -0.136 0.000 2.960 328 V HA 0.877 4.998 4.120 0.001 0.000 0.315 328 V C -0.654 175.384 176.094 -0.094 0.000 1.087 328 V CA -0.981 61.240 62.300 -0.131 0.000 0.982 328 V CB 2.015 33.748 31.823 -0.149 0.000 1.039 328 V HN 0.545 nan 8.190 nan 0.000 0.437 329 V N 2.575 122.439 119.914 -0.082 0.000 2.378 329 V HA 0.410 4.531 4.120 0.001 0.000 0.288 329 V C -0.334 175.739 176.094 -0.036 0.000 1.016 329 V CA -0.371 61.898 62.300 -0.051 0.000 0.840 329 V CB 1.032 32.831 31.823 -0.040 0.000 0.994 329 V HN 0.993 nan 8.190 nan 0.000 0.431 330 D N 7.003 127.382 120.400 -0.034 0.000 2.362 330 D HA 0.254 4.895 4.640 0.001 0.000 0.242 330 D C -2.096 174.194 176.300 -0.015 0.000 1.132 330 D CA -0.668 53.315 54.000 -0.029 0.000 0.907 330 D CB 1.534 42.315 40.800 -0.032 0.000 1.195 330 D HN 0.305 nan 8.370 nan 0.000 0.429 331 P HA 0.191 nan 4.420 nan 0.000 0.279 331 P C -0.799 176.485 177.300 -0.027 0.000 1.282 331 P CA -0.453 62.634 63.100 -0.021 0.000 0.788 331 P CB 0.710 32.384 31.700 -0.043 0.000 1.139 332 E N -0.389 119.794 120.200 -0.029 0.000 1.996 332 E HA 0.329 4.680 4.350 0.001 0.000 0.280 332 E C 0.933 177.510 176.600 -0.039 0.000 1.092 332 E CA -0.230 56.153 56.400 -0.030 0.000 0.862 332 E CB 0.041 29.726 29.700 -0.025 0.000 1.066 332 E HN 0.343 nan 8.360 nan 0.000 0.396 333 A N 3.836 126.634 122.820 -0.037 0.000 2.172 333 A HA -0.169 4.152 4.320 0.001 0.000 0.216 333 A C 1.469 179.030 177.584 -0.039 0.000 1.154 333 A CA 1.290 53.301 52.037 -0.042 0.000 0.701 333 A CB -0.150 18.828 19.000 -0.036 0.000 0.789 333 A HN 0.641 nan 8.150 nan 0.000 0.465 334 D N -0.575 119.806 120.400 -0.032 0.000 2.355 334 D HA -0.073 4.568 4.640 0.001 0.000 0.218 334 D C 0.795 177.076 176.300 -0.031 0.000 1.004 334 D CA 0.156 54.139 54.000 -0.028 0.000 0.880 334 D CB -0.350 40.437 40.800 -0.021 0.000 0.911 334 D HN 0.404 nan 8.370 nan 0.000 0.528 335 R N 1.211 121.689 120.500 -0.038 0.000 4.306 335 R HA 0.222 4.563 4.340 0.001 0.000 0.266 335 R C -0.262 176.006 176.300 -0.054 0.000 1.624 335 R CA -0.123 55.952 56.100 -0.041 0.000 1.487 335 R CB -0.060 30.216 30.300 -0.040 0.000 1.441 335 R HN 0.438 nan 8.270 nan 0.000 0.750 336 E N -0.392 119.779 120.200 -0.049 0.000 2.331 336 E HA 0.434 4.785 4.350 0.001 0.000 0.275 336 E C -1.226 175.351 176.600 -0.038 0.000 0.895 336 E CA -0.960 55.407 56.400 -0.055 0.000 0.753 336 E CB 2.172 31.831 29.700 -0.067 0.000 1.216 336 E HN -0.163 nan 8.360 nan 0.000 0.434 337 T N 1.132 115.667 114.554 -0.033 0.000 3.071 337 T HA 0.267 4.618 4.350 0.001 0.000 0.311 337 T C -0.939 173.751 174.700 -0.017 0.000 1.042 337 T CA -0.838 61.248 62.100 -0.022 0.000 1.028 337 T CB 1.679 70.536 68.868 -0.019 0.000 1.068 337 T HN 0.434 nan 8.240 nan 0.000 0.451 338 S N 2.731 118.424 115.700 -0.012 0.000 2.465 338 S HA 0.589 5.059 4.470 0.001 0.000 0.279 338 S C 0.385 174.983 174.600 -0.004 0.000 1.201 338 S CA -0.583 57.613 58.200 -0.006 0.000 1.053 338 S CB -0.412 62.785 63.200 -0.003 0.000 0.953 338 S HN 0.652 nan 8.310 nan 0.000 0.488 339 V N 0.000 119.913 119.914 -0.002 0.000 2.409 339 V HA 0.000 4.121 4.120 0.001 0.000 0.244 339 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 339 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556