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 1by9_1_A DATA FIRST_RESID 283 DATA SEQUENCE TTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTXX XXXXXXAIVT DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS 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 283 T HA 0.000 nan 4.350 nan 0.000 0.228 283 T C 0.000 174.829 174.700 0.215 0.000 1.109 283 T CA 0.000 62.199 62.100 0.164 0.000 1.349 283 T CB 0.000 68.934 68.868 0.110 0.000 0.612 284 T N 4.331 119.000 114.554 0.192 0.000 2.756 284 T HA 0.650 5.000 4.350 0.000 0.000 0.290 284 T C -3.102 171.641 174.700 0.072 0.000 0.985 284 T CA -1.791 60.387 62.100 0.130 0.000 0.955 284 T CB 0.991 69.905 68.868 0.078 0.000 0.930 284 T HN 0.174 nan 8.240 nan 0.000 0.451 285 P HA 0.379 nan 4.420 nan 0.000 0.271 285 P C -0.527 176.720 177.300 -0.088 0.000 1.216 285 P CA -0.355 62.539 63.100 -0.344 0.000 0.776 285 P CB 0.353 31.846 31.700 -0.346 0.000 0.881 286 I N -0.920 119.550 120.570 -0.166 0.000 3.074 286 I HA 0.783 4.953 4.170 0.000 0.000 0.310 286 I C -1.337 174.773 176.117 -0.011 0.000 1.153 286 I CA -1.366 59.928 61.300 -0.010 0.000 0.993 286 I CB 2.452 40.437 38.000 -0.024 0.000 1.237 286 I HN -0.036 nan 8.210 nan 0.000 0.443 287 V N 1.988 121.959 119.914 0.095 0.000 2.841 287 V HA 0.482 4.602 4.120 0.000 0.000 0.310 287 V C -1.004 175.222 176.094 0.220 0.000 1.090 287 V CA -0.343 62.015 62.300 0.096 0.000 0.930 287 V CB 2.166 34.069 31.823 0.133 0.000 1.014 287 V HN 0.751 nan 8.190 nan 0.000 0.425 288 H N 4.122 123.223 119.070 0.051 0.000 2.489 288 H HA 0.625 5.181 4.556 -0.000 0.000 0.343 288 H C -1.114 174.221 175.328 0.010 0.000 1.086 288 H CA -0.790 55.279 56.048 0.036 0.000 1.198 288 H CB 1.919 31.721 29.762 0.066 0.000 1.490 288 H HN 0.363 nan 8.280 nan 0.000 0.504 289 L N 4.105 125.364 121.223 0.060 0.000 2.319 289 L HA 0.385 4.725 4.340 0.000 0.000 0.281 289 L C -0.260 176.559 176.870 -0.086 0.000 1.005 289 L CA -0.467 54.391 54.840 0.030 0.000 0.828 289 L CB 1.536 43.645 42.059 0.083 0.000 1.227 289 L HN 0.398 nan 8.230 nan 0.000 0.415 290 K N 2.631 122.996 120.400 -0.059 0.000 2.270 290 K HA 0.828 5.148 4.320 0.000 0.000 0.255 290 K C -0.314 176.243 176.600 -0.072 0.000 0.936 290 K CA -0.209 56.011 56.287 -0.112 0.000 0.809 290 K CB 2.252 34.713 32.500 -0.064 0.000 1.131 290 K HN 0.774 nan 8.250 nan 0.000 0.427 291 G N 2.227 110.969 108.800 -0.097 0.000 2.455 291 G HA2 -0.064 3.896 3.960 0.000 0.000 0.223 291 G HA3 -0.064 3.896 3.960 0.000 0.000 0.223 291 G C -1.604 173.250 174.900 -0.077 0.000 1.226 291 G CA -0.767 44.294 45.100 -0.065 0.000 0.948 291 G HN 0.626 nan 8.290 nan 0.000 0.478 292 D N 1.128 121.492 120.400 -0.061 0.000 2.425 292 D HA 0.391 5.031 4.640 0.000 0.000 0.247 292 D C 1.649 177.904 176.300 -0.075 0.000 1.147 292 D CA 0.498 54.461 54.000 -0.062 0.000 0.879 292 D CB 1.601 42.371 40.800 -0.049 0.000 1.179 292 D HN 0.617 nan 8.370 nan 0.000 0.456 293 A N 5.094 127.867 122.820 -0.077 0.000 1.933 293 A HA -0.219 4.101 4.320 0.000 0.000 0.218 293 A C 1.882 179.423 177.584 -0.072 0.000 1.175 293 A CA 1.087 53.076 52.037 -0.080 0.000 0.628 293 A CB -0.203 18.756 19.000 -0.068 0.000 0.814 293 A HN 0.687 nan 8.150 nan 0.000 0.444 294 N N -0.391 118.271 118.700 -0.063 0.000 2.142 294 N HA -0.096 4.645 4.740 0.000 0.000 0.186 294 N C 1.688 177.156 175.510 -0.069 0.000 1.023 294 N CA 1.853 54.866 53.050 -0.062 0.000 0.852 294 N CB -0.630 37.825 38.487 -0.055 0.000 0.998 294 N HN 0.472 nan 8.380 nan 0.000 0.424 295 T N 2.173 116.687 114.554 -0.068 0.000 2.777 295 T HA 0.026 4.376 4.350 0.000 0.000 0.266 295 T C 2.155 176.798 174.700 -0.096 0.000 1.040 295 T CA 0.562 62.620 62.100 -0.071 0.000 1.141 295 T CB -0.139 68.695 68.868 -0.057 0.000 0.868 295 T HN 0.138 nan 8.240 nan 0.000 0.444 296 L N 0.565 121.729 121.223 -0.099 0.000 2.093 296 L HA -0.046 4.294 4.340 0.000 0.000 0.208 296 L C 2.665 179.450 176.870 -0.141 0.000 1.085 296 L CA 1.219 55.986 54.840 -0.123 0.000 0.755 296 L CB -0.412 41.578 42.059 -0.116 0.000 0.904 296 L HN 0.216 nan 8.230 nan 0.000 0.435 297 K N -0.425 119.913 120.400 -0.104 0.000 2.097 297 K HA -0.218 4.103 4.320 0.000 0.000 0.205 297 K C 2.360 178.913 176.600 -0.079 0.000 1.050 297 K CA 1.548 57.786 56.287 -0.082 0.000 0.938 297 K CB -0.222 32.241 32.500 -0.062 0.000 0.718 297 K HN 0.343 nan 8.250 nan 0.000 0.442 298 C N 0.811 120.057 119.300 -0.090 0.000 2.446 298 C HA 0.003 4.463 4.460 0.000 0.000 0.277 298 C C 2.414 177.344 174.990 -0.100 0.000 1.275 298 C CA 0.457 59.441 59.018 -0.056 0.000 1.727 298 C CB -0.955 26.747 27.740 -0.063 0.000 2.010 298 C HN 0.525 nan 8.230 nan 0.000 0.486 299 L N 0.391 121.448 121.223 -0.277 0.000 2.017 299 L HA -0.136 4.204 4.340 0.000 0.000 0.208 299 L C 2.920 179.125 176.870 -1.107 0.000 1.073 299 L CA 1.990 56.429 54.840 -0.669 0.000 0.745 299 L CB -0.819 40.824 42.059 -0.693 0.000 0.894 299 L HN 0.358 nan 8.230 nan 0.000 0.432 300 R N -0.748 119.345 120.500 -0.678 0.000 2.105 300 R HA -0.263 4.078 4.340 0.000 0.000 0.239 300 R C 2.449 178.675 176.300 -0.124 0.000 1.135 300 R CA 1.806 57.682 56.100 -0.372 0.000 0.967 300 R CB -0.460 29.770 30.300 -0.117 0.000 0.861 300 R HN 0.316 nan 8.270 nan 0.000 0.442 301 Y N 0.805 121.001 120.300 -0.174 0.000 2.114 301 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 301 Y C 2.012 177.907 175.900 -0.007 0.000 1.143 301 Y CA 1.894 59.958 58.100 -0.060 0.000 1.135 301 Y CB -0.189 38.232 38.460 -0.064 0.000 0.980 301 Y HN -0.043 nan 8.280 nan 0.000 0.499 302 R N -0.966 119.431 120.500 -0.171 0.000 2.148 302 R HA -0.126 4.214 4.340 0.000 0.000 0.227 302 R C 1.976 178.360 176.300 0.141 0.000 1.103 302 R CA 1.285 57.310 56.100 -0.125 0.000 0.983 302 R CB -0.421 29.880 30.300 0.002 0.000 0.874 302 R HN 0.300 nan 8.270 nan 0.000 0.451 303 F N 1.487 121.476 119.950 0.065 0.000 2.269 303 F HA -0.125 4.401 4.527 -0.001 0.000 0.301 303 F C 1.922 177.907 175.800 0.307 0.000 1.082 303 F CA 0.938 59.059 58.000 0.202 0.000 1.360 303 F CB -0.415 38.638 39.000 0.089 0.000 1.041 303 F HN -0.154 nan 8.300 nan 0.000 0.512 304 K N 0.475 121.064 120.400 0.315 0.000 2.281 304 K HA -0.145 4.175 4.320 0.000 0.000 0.203 304 K C 1.703 178.376 176.600 0.121 0.000 1.046 304 K CA 0.760 57.170 56.287 0.204 0.000 0.938 304 K CB -0.353 32.169 32.500 0.036 0.000 0.737 304 K HN 0.234 nan 8.250 nan 0.000 0.458 305 K N 0.268 120.725 120.400 0.094 0.000 2.366 305 K HA -0.053 4.267 4.320 0.000 0.000 0.198 305 K C 0.391 176.891 176.600 -0.167 0.000 1.044 305 K CA 0.778 57.034 56.287 -0.051 0.000 0.973 305 K CB -0.077 32.369 32.500 -0.089 0.000 0.767 305 K HN 0.347 nan 8.250 nan 0.000 0.475 306 H N -0.692 118.473 119.070 0.158 0.000 2.591 306 H HA 0.103 4.659 4.556 -0.001 0.000 0.241 306 H C 1.170 176.608 175.328 0.184 0.000 1.292 306 H CA -0.653 55.492 56.048 0.161 0.000 1.022 306 H CB -0.426 29.439 29.762 0.171 0.000 1.875 306 H HN 0.171 nan 8.280 nan 0.000 0.570 307 C N -1.434 117.934 119.300 0.114 0.000 2.409 307 C HA -0.131 4.330 4.460 0.000 0.000 0.288 307 C C 2.367 177.134 174.990 -0.372 0.000 1.395 307 C CA 0.972 59.873 59.018 -0.195 0.000 1.792 307 C CB -1.367 26.311 27.740 -0.103 0.000 1.847 307 C HN 0.708 nan 8.230 nan 0.000 0.534 308 T N -1.869 112.609 114.554 -0.126 0.000 3.129 308 T HA 0.252 4.603 4.350 0.000 0.000 0.251 308 T C 1.176 175.869 174.700 -0.012 0.000 1.117 308 T CA 0.342 62.388 62.100 -0.089 0.000 1.034 308 T CB -0.460 68.400 68.868 -0.013 0.000 0.968 308 T HN 0.610 nan 8.240 nan 0.000 0.526 309 L N 0.560 121.833 121.223 0.084 0.000 2.592 309 L HA 0.363 4.703 4.340 0.000 0.000 0.227 309 L C -0.018 177.073 176.870 0.370 0.000 1.127 309 L CA -0.454 54.562 54.840 0.292 0.000 0.884 309 L CB -0.312 42.038 42.059 0.485 0.000 1.065 309 L HN 0.517 nan 8.230 nan 0.000 0.457 310 Y N -5.977 114.344 120.300 0.036 0.000 2.609 310 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 310 Y C 0.604 176.370 175.900 -0.223 0.000 1.129 310 Y CA -1.089 56.839 58.100 -0.287 0.000 1.040 310 Y CB 0.716 38.762 38.460 -0.690 0.000 1.310 310 Y HN -0.279 nan 8.280 nan 0.000 0.460 311 T N 0.949 115.393 114.554 -0.183 0.000 2.901 311 T HA 0.535 4.886 4.350 0.000 0.000 0.252 311 T C 0.355 175.030 174.700 -0.042 0.000 1.035 311 T CA 1.364 63.389 62.100 -0.125 0.000 1.142 311 T CB -0.093 68.720 68.868 -0.092 0.000 0.869 311 T HN 0.923 nan 8.240 nan 0.000 0.442 312 A N 0.046 122.878 122.820 0.021 0.000 2.606 312 A HA 0.735 5.055 4.320 0.000 0.000 0.293 312 A C -1.783 175.806 177.584 0.008 0.000 1.082 312 A CA -0.590 51.491 52.037 0.073 0.000 0.685 312 A CB 1.710 20.709 19.000 -0.003 0.000 1.284 312 A HN 0.145 nan 8.150 nan 0.000 0.408 313 V N 1.499 121.427 119.914 0.024 0.000 2.709 313 V HA 0.739 4.860 4.120 0.000 0.000 0.308 313 V C 0.283 176.382 176.094 0.008 0.000 1.062 313 V CA 0.282 62.540 62.300 -0.070 0.000 0.901 313 V CB 2.017 33.756 31.823 -0.141 0.000 1.003 313 V HN 1.792 nan 8.190 nan 0.000 0.425 314 S N 4.815 120.531 115.700 0.026 0.000 2.681 314 S HA 0.630 5.100 4.470 0.000 0.000 0.270 314 S C 0.362 175.008 174.600 0.076 0.000 1.209 314 S CA 0.068 58.309 58.200 0.069 0.000 0.988 314 S CB 1.376 64.664 63.200 0.146 0.000 1.006 314 S HN 1.527 nan 8.310 nan 0.000 0.558 315 S N 0.356 116.110 115.700 0.091 0.000 2.634 315 S HA 0.400 4.870 4.470 0.000 0.000 0.261 315 S C -0.051 174.616 174.600 0.111 0.000 1.271 315 S CA -0.739 57.507 58.200 0.076 0.000 0.985 315 S CB -0.157 63.080 63.200 0.062 0.000 0.968 315 S HN 0.789 nan 8.310 nan 0.000 0.568 316 T N 2.890 117.473 114.554 0.048 0.000 2.794 316 T HA 0.354 4.704 4.350 0.000 0.000 0.296 316 T C -0.081 174.654 174.700 0.058 0.000 0.949 316 T CA -0.444 61.641 62.100 -0.025 0.000 1.101 316 T CB -0.270 68.563 68.868 -0.058 0.000 0.905 316 T HN 0.682 nan 8.240 nan 0.000 0.516 317 W N 3.417 124.622 121.300 -0.158 0.000 2.958 317 W HA 0.731 5.392 4.660 0.001 0.000 0.339 317 W C -0.528 175.851 176.519 -0.234 0.000 1.174 317 W CA -1.146 56.060 57.345 -0.232 0.000 1.064 317 W CB 0.679 29.942 29.460 -0.329 0.000 1.471 317 W HN 0.818 nan 8.180 nan 0.000 0.599 318 H N -3.667 115.454 119.070 0.086 0.000 2.960 318 H HA 0.473 5.029 4.556 0.000 0.000 0.323 318 H C -2.015 173.331 175.328 0.030 0.000 1.326 318 H CA -1.515 54.456 56.048 -0.129 0.000 1.124 318 H CB 0.908 30.636 29.762 -0.057 0.000 1.853 318 H HN 0.466 nan 8.280 nan 0.000 0.536 319 W N 1.364 122.856 121.300 0.321 0.000 2.437 319 W HA 0.539 5.199 4.660 -0.000 0.000 0.312 319 W C 0.702 177.379 176.519 0.264 0.000 1.242 319 W CA 0.216 57.710 57.345 0.248 0.000 1.340 319 W CB 0.650 30.222 29.460 0.187 0.000 1.327 319 W HN 0.965 nan 8.180 nan 0.000 0.476 330 I N 1.304 121.444 120.570 -0.717 0.000 2.722 330 I HA 0.609 4.779 4.170 0.000 0.000 0.295 330 I C -0.847 174.662 176.117 -1.013 0.000 1.161 330 I CA -1.138 59.567 61.300 -0.993 0.000 1.032 330 I CB 2.373 39.352 38.000 -1.701 0.000 1.244 330 I HN 0.414 nan 8.210 nan 0.000 0.421 331 V N 3.300 122.872 119.914 -0.569 0.000 2.680 331 V HA 0.548 4.668 4.120 0.000 0.000 0.309 331 V C -0.260 175.770 176.094 -0.106 0.000 1.052 331 V CA -0.384 61.759 62.300 -0.262 0.000 0.908 331 V CB 2.369 34.134 31.823 -0.096 0.000 1.001 331 V HN 0.768 nan 8.190 nan 0.000 0.431 332 T N 5.606 120.218 114.554 0.098 0.000 2.823 332 T HA 0.795 5.145 4.350 0.000 0.000 0.279 332 T C -0.810 173.917 174.700 0.044 0.000 0.998 332 T CA -0.326 61.889 62.100 0.191 0.000 0.994 332 T CB 1.291 70.356 68.868 0.328 0.000 0.960 332 T HN 0.291 nan 8.240 nan 0.000 0.448 333 L N 2.696 123.901 121.223 -0.030 0.000 2.381 333 L HA 0.700 5.040 4.340 0.000 0.000 0.268 333 L C 0.533 177.198 176.870 -0.342 0.000 0.997 333 L CA -0.702 53.959 54.840 -0.297 0.000 0.818 333 L CB 2.388 44.098 42.059 -0.581 0.000 1.310 333 L HN 0.789 nan 8.230 nan 0.000 0.416 334 T N -2.057 112.217 114.554 -0.466 0.000 2.942 334 T HA 0.824 5.174 4.350 0.000 0.000 0.289 334 T C -0.895 173.404 174.700 -0.668 0.000 1.044 334 T CA -0.711 61.182 62.100 -0.345 0.000 1.023 334 T CB 1.537 70.323 68.868 -0.137 0.000 1.123 334 T HN 0.281 nan 8.240 nan 0.000 0.512 335 Y N -0.981 119.274 120.300 -0.074 0.000 2.638 335 Y HA 0.431 4.982 4.550 0.000 0.000 0.339 335 Y C 0.805 176.694 175.900 -0.017 0.000 1.084 335 Y CA -1.286 56.782 58.100 -0.053 0.000 1.068 335 Y CB 1.452 39.861 38.460 -0.084 0.000 1.294 335 Y HN 0.587 nan 8.280 nan 0.000 0.480 336 D N 0.063 120.565 120.400 0.171 0.000 2.289 336 D HA 0.045 4.686 4.640 0.000 0.000 0.207 336 D C 0.049 176.431 176.300 0.136 0.000 0.966 336 D CA 1.050 55.122 54.000 0.119 0.000 0.868 336 D CB 0.416 41.274 40.800 0.097 0.000 0.943 336 D HN 0.453 nan 8.370 nan 0.000 0.514 337 S N -1.555 114.244 115.700 0.165 0.000 2.636 337 S HA 0.241 4.711 4.470 0.000 0.000 0.268 337 S C 0.475 175.141 174.600 0.110 0.000 1.159 337 S CA -0.828 57.465 58.200 0.155 0.000 0.815 337 S CB 1.775 65.085 63.200 0.183 0.000 1.130 337 S HN -0.164 nan 8.310 nan 0.000 0.471 338 E N 0.064 120.338 120.200 0.124 0.000 2.150 338 E HA -0.099 4.251 4.350 0.000 0.000 0.193 338 E C 1.294 177.915 176.600 0.034 0.000 0.985 338 E CA 1.177 57.608 56.400 0.052 0.000 0.814 338 E CB -0.068 29.718 29.700 0.143 0.000 0.752 338 E HN 0.688 nan 8.360 nan 0.000 0.466 339 W N 2.203 123.497 121.300 -0.010 0.000 2.355 339 W HA -0.232 4.429 4.660 0.001 0.000 0.309 339 W C 2.014 178.523 176.519 -0.016 0.000 1.206 339 W CA 1.598 58.938 57.345 -0.008 0.000 1.284 339 W CB -0.126 29.341 29.460 0.013 0.000 1.145 339 W HN 0.109 nan 8.180 nan 0.000 0.502 340 Q N 0.584 120.425 119.800 0.068 0.000 2.084 340 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 340 Q C 2.569 178.469 176.000 -0.167 0.000 0.978 340 Q CA 1.744 57.561 55.803 0.023 0.000 0.844 340 Q CB -0.475 28.383 28.738 0.200 0.000 0.898 340 Q HN 0.224 nan 8.270 nan 0.000 0.426 341 R N 0.138 120.389 120.500 -0.415 0.000 2.083 341 R HA -0.172 4.168 4.340 0.000 0.000 0.237 341 R C 1.277 177.284 176.300 -0.488 0.000 1.137 341 R CA 1.971 57.496 56.100 -0.959 0.000 0.951 341 R CB -0.103 29.634 30.300 -0.937 0.000 0.851 341 R HN 0.318 nan 8.270 nan 0.000 0.434 342 D N 0.351 120.515 120.400 -0.393 0.000 2.178 342 D HA -0.134 4.506 4.640 0.000 0.000 0.202 342 D C 2.033 178.101 176.300 -0.385 0.000 0.974 342 D CA 0.985 54.769 54.000 -0.359 0.000 0.841 342 D CB -0.160 40.412 40.800 -0.380 0.000 0.953 342 D HN 0.407 nan 8.370 nan 0.000 0.478 343 Q N -0.486 119.031 119.800 -0.472 0.000 2.050 343 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 343 Q C 2.083 177.986 176.000 -0.162 0.000 0.980 343 Q CA 0.868 56.459 55.803 -0.353 0.000 0.840 343 Q CB -0.266 28.309 28.738 -0.271 0.000 0.898 343 Q HN 0.287 nan 8.270 nan 0.000 0.424 344 F N 1.464 121.282 119.950 -0.220 0.000 2.069 344 F HA -0.231 4.299 4.527 0.004 0.000 0.298 344 F C 1.871 177.544 175.800 -0.211 0.000 1.113 344 F CA 1.440 59.346 58.000 -0.157 0.000 1.214 344 F CB -0.215 38.752 39.000 -0.056 0.000 0.978 344 F HN -0.040 nan 8.300 nan 0.000 0.474 345 L N -0.019 121.129 121.223 -0.125 0.000 2.191 345 L HA -0.185 4.156 4.340 0.000 0.000 0.212 345 L C 2.562 179.293 176.870 -0.230 0.000 1.103 345 L CA 1.368 56.097 54.840 -0.186 0.000 0.769 345 L CB -0.912 41.089 42.059 -0.097 0.000 0.908 345 L HN 0.369 nan 8.230 nan 0.000 0.438 346 S N -1.604 113.960 115.700 -0.226 0.000 2.470 346 S HA -0.059 4.411 4.470 0.000 0.000 0.225 346 S C 1.783 176.265 174.600 -0.197 0.000 1.006 346 S CA 0.129 58.215 58.200 -0.189 0.000 0.934 346 S CB 0.074 63.165 63.200 -0.183 0.000 0.778 346 S HN 0.409 nan 8.310 nan 0.000 0.517 347 Q N 0.993 120.628 119.800 -0.274 0.000 2.349 347 Q HA 0.243 4.584 4.340 0.000 0.000 0.209 347 Q C 0.856 176.596 176.000 -0.433 0.000 0.920 347 Q CA 0.642 56.271 55.803 -0.291 0.000 0.901 347 Q CB 0.507 29.085 28.738 -0.266 0.000 1.021 347 Q HN 0.668 nan 8.270 nan 0.000 0.519 348 V N 0.456 120.022 119.914 -0.580 0.000 2.427 348 V HA 0.384 4.504 4.120 0.000 0.000 0.286 348 V C -0.293 175.642 176.094 -0.265 0.000 1.034 348 V CA -1.076 60.921 62.300 -0.506 0.000 0.893 348 V CB 1.156 32.535 31.823 -0.741 0.000 0.982 348 V HN 0.127 nan 8.190 nan 0.000 0.452 349 K N 5.691 126.007 120.400 -0.140 0.000 2.284 349 K HA 0.597 4.917 4.320 0.000 0.000 0.287 349 K C -0.823 175.760 176.600 -0.028 0.000 1.081 349 K CA -0.403 55.839 56.287 -0.074 0.000 0.910 349 K CB 1.013 33.486 32.500 -0.046 0.000 1.088 349 K HN 0.727 nan 8.250 nan 0.000 0.478 350 I N 4.521 125.081 120.570 -0.018 0.000 2.336 350 I HA 0.196 4.366 4.170 0.000 0.000 0.292 350 I C -1.956 174.167 176.117 0.009 0.000 0.991 350 I CA -2.609 58.705 61.300 0.023 0.000 1.227 350 I CB 1.304 39.336 38.000 0.054 0.000 1.366 350 I HN 0.430 nan 8.210 nan 0.000 0.466 351 P HA -0.010 nan 4.420 nan 0.000 0.265 351 P C 0.474 177.775 177.300 0.002 0.000 1.187 351 P CA -0.219 62.880 63.100 -0.001 0.000 0.766 351 P CB 0.479 32.175 31.700 -0.007 0.000 0.820 352 K N 0.463 120.862 120.400 -0.001 0.000 2.360 352 K HA -0.120 4.200 4.320 0.000 0.000 0.201 352 K C 1.021 177.622 176.600 0.001 0.000 1.046 352 K CA 1.685 57.972 56.287 0.000 0.000 0.945 352 K CB -0.794 31.704 32.500 -0.002 0.000 0.750 352 K HN 0.508 nan 8.250 nan 0.000 0.464 353 T N -1.046 113.507 114.554 -0.002 0.000 3.148 353 T HA 0.189 4.539 4.350 0.000 0.000 0.253 353 T C 0.672 175.370 174.700 -0.003 0.000 1.134 353 T CA -0.280 61.818 62.100 -0.004 0.000 1.051 353 T CB -0.091 68.771 68.868 -0.009 0.000 0.959 353 T HN 0.019 nan 8.240 nan 0.000 0.525 354 I N 2.524 123.095 120.570 0.002 0.000 2.354 354 I HA 0.302 4.472 4.170 0.000 0.000 0.292 354 I C 0.035 176.163 176.117 0.018 0.000 0.989 354 I CA -0.556 60.748 61.300 0.006 0.000 1.188 354 I CB 1.301 39.310 38.000 0.014 0.000 1.342 354 I HN 0.063 nan 8.210 nan 0.000 0.457 355 T N 5.987 120.552 114.554 0.019 0.000 2.780 355 T HA 0.404 4.754 4.350 0.000 0.000 0.294 355 T C 0.154 174.883 174.700 0.048 0.000 0.949 355 T CA -0.288 61.831 62.100 0.032 0.000 1.074 355 T CB 1.199 70.089 68.868 0.036 0.000 0.910 355 T HN 0.248 nan 8.240 nan 0.000 0.501 356 V N 3.734 123.680 119.914 0.054 0.000 2.384 356 V HA 0.518 4.638 4.120 0.000 0.000 0.287 356 V C 0.035 176.168 176.094 0.065 0.000 1.020 356 V CA -0.602 61.738 62.300 0.068 0.000 0.850 356 V CB 1.684 33.543 31.823 0.059 0.000 0.987 356 V HN 0.933 nan 8.190 nan 0.000 0.436 357 S N 2.663 118.413 115.700 0.082 0.000 2.526 357 S HA 0.784 5.254 4.470 0.000 0.000 0.293 357 S C -0.007 174.603 174.600 0.017 0.000 1.092 357 S CA -0.720 57.517 58.200 0.061 0.000 0.980 357 S CB 2.170 65.426 63.200 0.093 0.000 1.048 357 S HN 0.935 nan 8.310 nan 0.000 0.483 358 T N -0.518 114.029 114.554 -0.012 0.000 2.932 358 T HA 0.957 5.308 4.350 0.000 0.000 0.289 358 T C 0.145 174.805 174.700 -0.066 0.000 1.039 358 T CA -0.700 61.358 62.100 -0.070 0.000 1.024 358 T CB 1.792 70.617 68.868 -0.073 0.000 1.090 358 T HN 0.906 nan 8.240 nan 0.000 0.496 359 G N 0.064 108.768 108.800 -0.160 0.000 2.489 359 G HA2 0.582 4.542 3.960 0.000 0.000 0.305 359 G HA3 0.582 4.542 3.960 0.000 0.000 0.305 359 G C -2.310 172.454 174.900 -0.226 0.000 1.311 359 G CA -0.943 44.145 45.100 -0.020 0.000 0.813 359 G HN 0.616 nan 8.290 nan 0.000 0.480 360 F N -0.358 119.591 119.950 -0.002 0.000 2.601 360 F HA 0.759 5.286 4.527 0.000 0.000 0.309 360 F C -0.109 175.700 175.800 0.015 0.000 1.089 360 F CA -0.980 57.029 58.000 0.015 0.000 0.940 360 F CB 2.620 41.629 39.000 0.016 0.000 1.273 360 F HN 0.117 nan 8.300 nan 0.000 0.450 361 M N 2.228 121.938 119.600 0.183 0.000 2.268 361 M HA 0.550 5.030 4.480 0.000 0.000 0.344 361 M C 0.256 176.627 176.300 0.119 0.000 1.106 361 M CA -0.581 54.789 55.300 0.116 0.000 1.010 361 M CB 1.051 33.693 32.600 0.070 0.000 1.649 361 M HN 0.873 nan 8.290 nan 0.000 0.443 362 S N 0.000 115.752 115.700 0.087 0.000 2.498 362 S HA 0.000 4.470 4.470 0.000 0.000 0.327 362 S CA 0.000 58.239 58.200 0.065 0.000 1.107 362 S CB 0.000 63.227 63.200 0.045 0.000 0.593 362 S HN 0.000 nan 8.310 nan 0.000 0.517