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 3mup_1_B DATA FIRST_RESID 255 DATA SEQUENCE ISNLSMQTHA ARMRTFMYWP SSVPVQPEQL ASAGFYYVGR NDDVKCFCCD DATA SEQUENCE GGLRCWESGD DPWVEHAKWF PRCEFLIRMK GQEFVDEIQG RYPHLLEQLL 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 255 I HA 0.000 nan 4.170 nan 0.000 0.288 255 I C 0.000 176.137 176.117 0.033 0.000 1.063 255 I CA 0.000 61.321 61.300 0.036 0.000 1.566 255 I CB 0.000 38.072 38.000 0.119 0.000 1.214 256 S N 2.485 118.192 115.700 0.012 0.000 2.414 256 S HA 0.059 4.528 4.470 -0.001 0.000 0.227 256 S C 0.753 175.385 174.600 0.054 0.000 1.022 256 S CA 0.966 59.181 58.200 0.027 0.000 0.958 256 S CB -0.127 63.080 63.200 0.012 0.000 0.797 256 S HN 0.624 nan 8.310 nan 0.000 0.493 257 N N 0.607 119.359 118.700 0.087 0.000 2.609 257 N HA 0.303 5.043 4.740 -0.001 0.000 0.268 257 N C 0.164 175.702 175.510 0.046 0.000 1.106 257 N CA -0.119 52.959 53.050 0.046 0.000 0.823 257 N CB 0.788 39.279 38.487 0.006 0.000 1.263 257 N HN 0.077 nan 8.380 nan 0.000 0.533 258 L N 1.219 122.450 121.223 0.015 0.000 2.191 258 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 258 L C 2.089 178.920 176.870 -0.066 0.000 1.103 258 L CA 1.208 56.049 54.840 0.001 0.000 0.769 258 L CB -0.119 41.940 42.059 0.001 0.000 0.908 258 L HN 0.528 nan 8.230 nan 0.000 0.438 259 S N -1.369 114.268 115.700 -0.105 0.000 2.489 259 S HA -0.019 4.451 4.470 -0.001 0.000 0.228 259 S C 1.542 176.006 174.600 -0.228 0.000 0.995 259 S CA 0.464 58.575 58.200 -0.148 0.000 0.934 259 S CB 0.004 63.121 63.200 -0.139 0.000 0.771 259 S HN 0.282 nan 8.310 nan 0.000 0.522 260 M N 1.146 120.571 119.600 -0.292 0.000 2.549 260 M HA 0.304 4.784 4.480 -0.001 0.000 0.273 260 M C 1.355 177.310 176.300 -0.575 0.000 1.213 260 M CA 0.020 55.079 55.300 -0.401 0.000 0.976 260 M CB -0.415 31.800 32.600 -0.642 0.000 1.457 260 M HN 0.418 nan 8.290 nan 0.000 0.485 261 Q N 0.789 120.255 119.800 -0.558 0.000 2.170 261 Q HA -0.073 4.266 4.340 -0.001 0.000 0.203 261 Q C 0.625 176.169 176.000 -0.759 0.000 0.976 261 Q CA 1.292 56.599 55.803 -0.827 0.000 0.858 261 Q CB 0.080 28.631 28.738 -0.312 0.000 0.907 261 Q HN 0.568 nan 8.270 nan 0.000 0.433 262 T N -3.282 111.011 114.554 -0.434 0.000 2.824 262 T HA 0.125 4.475 4.350 -0.001 0.000 0.280 262 T C 0.666 175.264 174.700 -0.171 0.000 0.995 262 T CA -0.820 61.140 62.100 -0.234 0.000 1.009 262 T CB 1.662 70.451 68.868 -0.132 0.000 0.955 262 T HN 0.137 nan 8.240 nan 0.000 0.452 263 H N 2.746 121.723 119.070 -0.156 0.000 2.353 263 H HA -0.186 4.369 4.556 -0.000 0.000 0.298 263 H C 2.154 177.445 175.328 -0.062 0.000 1.103 263 H CA 2.348 58.343 56.048 -0.087 0.000 1.293 263 H CB -0.378 29.360 29.762 -0.039 0.000 1.372 263 H HN 0.865 nan 8.280 nan 0.000 0.501 264 A N 0.949 123.813 122.820 0.073 0.000 1.908 264 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 264 A C 2.752 180.319 177.584 -0.028 0.000 1.181 264 A CA 2.103 54.160 52.037 0.033 0.000 0.627 264 A CB -1.070 17.942 19.000 0.020 0.000 0.818 264 A HN 0.576 nan 8.150 nan 0.000 0.445 265 A N -0.416 122.361 122.820 -0.072 0.000 1.930 265 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 265 A C 2.249 179.781 177.584 -0.086 0.000 1.175 265 A CA 1.356 53.336 52.037 -0.094 0.000 0.627 265 A CB -0.409 18.503 19.000 -0.147 0.000 0.815 265 A HN 0.559 nan 8.150 nan 0.000 0.443 266 R N -1.260 119.181 120.500 -0.098 0.000 2.075 266 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 266 R C 2.007 178.375 176.300 0.112 0.000 1.126 266 R CA 1.335 57.438 56.100 0.004 0.000 0.963 266 R CB -0.348 29.945 30.300 -0.012 0.000 0.858 266 R HN 0.367 nan 8.270 nan 0.000 0.435 267 M N 0.449 120.034 119.600 -0.024 0.000 2.279 267 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 267 M C 1.959 178.321 176.300 0.104 0.000 1.062 267 M CA 1.463 56.776 55.300 0.022 0.000 1.099 267 M CB -0.657 31.903 32.600 -0.067 0.000 1.394 267 M HN 0.100 nan 8.290 nan 0.000 0.426 268 R N -0.435 120.099 120.500 0.058 0.000 2.148 268 R HA -0.097 4.242 4.340 -0.001 0.000 0.227 268 R C 2.134 178.481 176.300 0.078 0.000 1.103 268 R CA 1.851 57.982 56.100 0.051 0.000 0.983 268 R CB -0.377 29.933 30.300 0.017 0.000 0.874 268 R HN 0.549 nan 8.270 nan 0.000 0.451 269 T N -2.270 112.325 114.554 0.069 0.000 2.995 269 T HA -0.056 4.294 4.350 -0.001 0.000 0.269 269 T C 1.254 176.005 174.700 0.086 0.000 1.091 269 T CA 0.755 62.872 62.100 0.029 0.000 1.128 269 T CB -0.161 68.671 68.868 -0.062 0.000 0.891 269 T HN 0.068 nan 8.240 nan 0.000 0.492 270 F N 0.450 120.455 119.950 0.093 0.000 2.693 270 F HA 0.477 5.003 4.527 -0.001 0.000 0.303 270 F C 1.900 177.735 175.800 0.058 0.000 1.143 270 F CA -0.579 57.440 58.000 0.032 0.000 1.389 270 F CB -0.390 38.444 39.000 -0.276 0.000 1.060 270 F HN 0.084 nan 8.300 nan 0.000 0.535 271 M N -0.339 119.371 119.600 0.184 0.000 2.065 271 M HA -0.226 4.254 4.480 -0.001 0.000 0.259 271 M C 0.644 176.841 176.300 -0.172 0.000 1.071 271 M CA 2.177 57.450 55.300 -0.046 0.000 1.109 271 M CB -0.416 32.125 32.600 -0.099 0.000 1.313 271 M HN 0.176 nan 8.290 nan 0.000 0.408 272 Y N -0.564 119.878 120.300 0.236 0.000 2.867 272 Y HA 0.141 4.690 4.550 -0.000 0.000 0.351 272 Y C -0.363 175.709 175.900 0.287 0.000 1.046 272 Y CA -0.929 57.302 58.100 0.219 0.000 1.520 272 Y CB -0.790 37.766 38.460 0.159 0.000 1.337 272 Y HN 0.312 nan 8.280 nan 0.000 0.525 273 W N 4.478 125.827 121.300 0.081 0.000 2.238 273 W HA 0.264 4.924 4.660 -0.000 0.000 0.321 273 W C -2.567 173.911 176.519 -0.069 0.000 1.293 273 W CA -2.205 55.033 57.345 -0.177 0.000 1.204 273 W CB 1.156 30.540 29.460 -0.126 0.000 1.167 273 W HN 0.138 nan 8.180 nan 0.000 0.553 274 P HA 0.039 nan 4.420 nan 0.000 0.268 274 P C 0.401 177.481 177.300 -0.367 0.000 1.204 274 P CA 0.218 63.074 63.100 -0.407 0.000 0.768 274 P CB 0.999 32.432 31.700 -0.446 0.000 0.842 275 S N 0.962 116.579 115.700 -0.139 0.000 2.428 275 S HA -0.125 4.345 4.470 -0.001 0.000 0.230 275 S C 1.801 176.356 174.600 -0.075 0.000 1.014 275 S CA 1.244 59.408 58.200 -0.059 0.000 0.957 275 S CB -0.616 62.575 63.200 -0.016 0.000 0.784 275 S HN 0.693 nan 8.310 nan 0.000 0.499 276 S N 1.385 117.018 115.700 -0.112 0.000 2.423 276 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 276 S C 0.781 175.326 174.600 -0.091 0.000 1.014 276 S CA 0.109 58.257 58.200 -0.087 0.000 0.965 276 S CB -0.775 62.373 63.200 -0.086 0.000 0.785 276 S HN 0.220 nan 8.310 nan 0.000 0.495 277 V N 4.288 124.095 119.914 -0.177 0.000 2.485 277 V HA 0.126 4.246 4.120 -0.001 0.000 0.287 277 V C -1.083 175.032 176.094 0.036 0.000 1.022 277 V CA -1.074 61.155 62.300 -0.119 0.000 1.067 277 V CB 0.365 31.974 31.823 -0.358 0.000 0.967 277 V HN 0.281 nan 8.190 nan 0.000 0.479 278 P HA -0.034 nan 4.420 nan 0.000 0.219 278 P C 0.350 177.707 177.300 0.094 0.000 1.150 278 P CA 0.564 63.717 63.100 0.087 0.000 0.814 278 P CB 0.081 31.840 31.700 0.097 0.000 0.787 279 V N 2.010 121.994 119.914 0.117 0.000 2.488 279 V HA 0.049 4.169 4.120 -0.001 0.000 0.277 279 V C 0.737 176.814 176.094 -0.028 0.000 1.046 279 V CA -0.226 62.075 62.300 0.002 0.000 0.986 279 V CB 0.507 32.247 31.823 -0.139 0.000 0.989 279 V HN 0.081 nan 8.190 nan 0.000 0.475 280 Q N 5.764 125.488 119.800 -0.125 0.000 2.299 280 Q HA 0.225 4.565 4.340 -0.001 0.000 0.246 280 Q C -1.631 174.064 176.000 -0.508 0.000 0.935 280 Q CA -1.714 53.974 55.803 -0.192 0.000 0.887 280 Q CB 1.353 30.014 28.738 -0.129 0.000 1.223 280 Q HN 0.433 nan 8.270 nan 0.000 0.439 281 P HA -0.174 nan 4.420 nan 0.000 0.222 281 P C 0.928 177.687 177.300 -0.902 0.000 1.147 281 P CA 1.003 63.297 63.100 -1.344 0.000 0.790 281 P CB 0.400 31.312 31.700 -1.312 0.000 0.780 282 E N 0.925 120.842 120.200 -0.471 0.000 2.058 282 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 282 E C 1.936 178.411 176.600 -0.208 0.000 0.997 282 E CA 1.829 58.084 56.400 -0.241 0.000 0.801 282 E CB -0.914 28.714 29.700 -0.120 0.000 0.746 282 E HN 0.273 nan 8.360 nan 0.000 0.450 283 Q N -0.131 119.520 119.800 -0.248 0.000 2.079 283 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 283 Q C 2.520 178.351 176.000 -0.283 0.000 0.974 283 Q CA 1.503 57.187 55.803 -0.199 0.000 0.840 283 Q CB -0.201 28.438 28.738 -0.166 0.000 0.898 283 Q HN 0.290 nan 8.270 nan 0.000 0.430 284 L N 0.442 121.393 121.223 -0.452 0.000 1.976 284 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 284 L C 2.592 179.342 176.870 -0.200 0.000 1.071 284 L CA 1.202 55.810 54.840 -0.387 0.000 0.746 284 L CB -0.706 40.916 42.059 -0.728 0.000 0.890 284 L HN 0.243 nan 8.230 nan 0.000 0.432 285 A N -0.805 121.791 122.820 -0.372 0.000 1.940 285 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 285 A C 2.453 179.933 177.584 -0.173 0.000 1.176 285 A CA 2.150 54.017 52.037 -0.284 0.000 0.631 285 A CB -0.660 17.987 19.000 -0.588 0.000 0.814 285 A HN 0.422 nan 8.150 nan 0.000 0.446 286 S N -0.416 115.265 115.700 -0.031 0.000 2.419 286 S HA 0.042 4.512 4.470 -0.001 0.000 0.233 286 S C 1.831 176.405 174.600 -0.044 0.000 1.016 286 S CA 0.942 59.248 58.200 0.177 0.000 0.974 286 S CB -0.239 63.055 63.200 0.157 0.000 0.786 286 S HN 0.787 nan 8.310 nan 0.000 0.492 287 A N 0.140 122.685 122.820 -0.459 0.000 2.337 287 A HA 0.544 4.863 4.320 -0.001 0.000 0.227 287 A C 1.526 178.812 177.584 -0.497 0.000 1.259 287 A CA 0.583 51.941 52.037 -1.132 0.000 0.870 287 A CB -0.694 17.704 19.000 -1.003 0.000 0.927 287 A HN 0.757 nan 8.150 nan 0.000 0.497 288 G N -1.705 107.026 108.800 -0.115 0.000 2.176 288 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.253 288 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.253 288 G C -0.091 174.716 174.900 -0.154 0.000 0.979 288 G CA 0.152 45.177 45.100 -0.125 0.000 0.641 288 G HN 0.344 nan 8.290 nan 0.000 0.530 289 F N 0.711 120.709 119.950 0.079 0.000 2.379 289 F HA 0.701 5.228 4.527 -0.000 0.000 0.332 289 F C 0.617 176.541 175.800 0.206 0.000 1.096 289 F CA -1.099 56.937 58.000 0.060 0.000 1.105 289 F CB 0.769 39.769 39.000 -0.001 0.000 1.189 289 F HN 0.287 nan 8.300 nan 0.000 0.515 290 Y N 0.372 120.814 120.300 0.237 0.000 2.499 290 Y HA 0.575 5.125 4.550 -0.001 0.000 0.347 290 Y C -1.303 174.463 175.900 -0.223 0.000 0.987 290 Y CA -2.104 55.992 58.100 -0.007 0.000 1.044 290 Y CB 0.484 38.925 38.460 -0.032 0.000 1.245 290 Y HN 0.544 nan 8.280 nan 0.000 0.461 291 Y N 2.496 122.311 120.300 -0.809 0.000 2.442 291 Y HA 0.288 4.837 4.550 -0.001 0.000 0.330 291 Y C 0.467 176.246 175.900 -0.202 0.000 1.129 291 Y CA -0.783 56.913 58.100 -0.674 0.000 1.365 291 Y CB 1.469 39.349 38.460 -0.968 0.000 1.233 291 Y HN 0.730 nan 8.280 nan 0.000 0.529 292 V N 5.294 124.994 119.914 -0.357 0.000 3.608 292 V HA 0.110 4.230 4.120 -0.001 0.000 0.269 292 V C 1.457 177.240 176.094 -0.518 0.000 1.245 292 V CA 1.287 63.387 62.300 -0.333 0.000 1.138 292 V CB -0.370 31.352 31.823 -0.169 0.000 0.841 292 V HN 1.209 nan 8.190 nan 0.000 0.451 293 G N 1.134 109.216 108.800 -1.197 0.000 2.176 293 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.253 293 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.253 293 G C 0.136 174.836 174.900 -0.333 0.000 0.979 293 G CA 0.188 44.794 45.100 -0.822 0.000 0.641 293 G HN 0.519 nan 8.290 nan 0.000 0.530 294 R N 0.519 120.912 120.500 -0.178 0.000 2.561 294 R HA 0.620 4.960 4.340 -0.001 0.000 0.297 294 R C 0.938 177.328 176.300 0.150 0.000 0.969 294 R CA -0.229 55.877 56.100 0.009 0.000 0.879 294 R CB 1.056 31.346 30.300 -0.017 0.000 1.178 294 R HN 0.227 nan 8.270 nan 0.000 0.445 295 N N 1.574 120.347 118.700 0.120 0.000 1.156 295 N HA -0.274 4.466 4.740 -0.001 0.000 0.125 295 N C -0.088 175.493 175.510 0.119 0.000 0.726 295 N CA 1.967 55.067 53.050 0.084 0.000 0.887 295 N CB -0.647 37.870 38.487 0.050 0.000 1.163 295 N HN 0.857 nan 8.380 nan 0.000 0.564 296 D N 0.933 121.394 120.400 0.102 0.000 2.593 296 D HA 0.219 4.859 4.640 -0.001 0.000 0.241 296 D C -0.965 175.650 176.300 0.525 0.000 1.257 296 D CA -0.270 53.806 54.000 0.126 0.000 0.828 296 D CB -0.573 40.224 40.800 -0.005 0.000 1.049 296 D HN 0.204 nan 8.370 nan 0.000 0.490 297 D N 0.993 121.651 120.400 0.430 0.000 2.371 297 D HA 0.213 4.853 4.640 -0.001 0.000 0.256 297 D C 0.496 177.004 176.300 0.347 0.000 1.193 297 D CA -0.051 54.127 54.000 0.297 0.000 0.881 297 D CB 1.637 42.514 40.800 0.129 0.000 1.143 297 D HN 0.197 nan 8.370 nan 0.000 0.473 298 V N -0.379 119.670 119.914 0.224 0.000 3.001 298 V HA 0.678 4.797 4.120 -0.001 0.000 0.314 298 V C -0.454 175.581 176.094 -0.098 0.000 1.099 298 V CA -0.892 61.444 62.300 0.060 0.000 0.989 298 V CB 2.504 34.388 31.823 0.101 0.000 1.040 298 V HN 0.261 nan 8.190 nan 0.000 0.434 299 K N 1.521 121.748 120.400 -0.289 0.000 2.426 299 K HA 0.575 4.895 4.320 -0.001 0.000 0.251 299 K C -1.375 175.126 176.600 -0.166 0.000 0.941 299 K CA -0.484 55.619 56.287 -0.307 0.000 0.808 299 K CB 2.166 34.359 32.500 -0.512 0.000 1.265 299 K HN 1.028 nan 8.250 nan 0.000 0.432 300 C N 4.420 123.708 119.300 -0.020 0.000 2.415 300 C HA 0.236 4.696 4.460 -0.001 0.000 0.369 300 C C 1.928 176.917 174.990 -0.002 0.000 1.279 300 C CA -0.679 58.251 59.018 -0.147 0.000 1.886 300 C CB -1.462 26.058 27.740 -0.368 0.000 2.468 300 C HN 0.938 nan 8.230 nan 0.000 0.553 301 F N 3.899 123.915 119.950 0.111 0.000 2.307 301 F HA -0.033 4.493 4.527 -0.001 0.000 0.301 301 F C 1.761 177.560 175.800 -0.002 0.000 1.076 301 F CA 1.662 59.731 58.000 0.115 0.000 1.383 301 F CB -0.896 38.061 39.000 -0.072 0.000 1.055 301 F HN 0.621 nan 8.300 nan 0.000 0.526 302 C N 0.832 119.601 119.300 -0.886 0.000 2.823 302 C HA 0.033 4.492 4.460 -0.001 0.000 0.284 302 C C 3.097 177.945 174.990 -0.237 0.000 1.358 302 C CA 0.723 59.343 59.018 -0.664 0.000 1.697 302 C CB -0.910 26.307 27.740 -0.871 0.000 2.137 302 C HN 0.754 nan 8.230 nan 0.000 0.564 303 C N 0.205 119.403 119.300 -0.169 0.000 2.626 303 C HA 0.304 4.764 4.460 -0.001 0.000 0.266 303 C C 1.261 176.174 174.990 -0.129 0.000 1.317 303 C CA 0.786 59.758 59.018 -0.078 0.000 1.716 303 C CB -1.456 26.300 27.740 0.026 0.000 1.819 303 C HN 0.767 nan 8.230 nan 0.000 0.578 304 D N 0.140 120.453 120.400 -0.145 0.000 3.077 304 D HA -0.082 4.558 4.640 -0.001 0.000 0.217 304 D C 0.592 176.730 176.300 -0.271 0.000 1.162 304 D CA 1.300 55.222 54.000 -0.129 0.000 0.943 304 D CB -1.342 39.425 40.800 -0.055 0.000 1.122 304 D HN 0.845 nan 8.370 nan 0.000 0.413 305 G N -0.207 108.263 108.800 -0.551 0.000 2.364 305 G HA2 0.535 4.494 3.960 -0.001 0.000 0.267 305 G HA3 0.535 4.494 3.960 -0.001 0.000 0.267 305 G C 0.530 175.008 174.900 -0.703 0.000 1.233 305 G CA 0.029 44.381 45.100 -1.246 0.000 0.885 305 G HN 0.402 nan 8.290 nan 0.000 0.490 306 G N 0.683 109.297 108.800 -0.311 0.000 2.371 306 G HA2 0.609 4.568 3.960 -0.001 0.000 0.326 306 G HA3 0.609 4.568 3.960 -0.001 0.000 0.326 306 G C -0.613 174.317 174.900 0.050 0.000 1.127 306 G CA -0.615 44.440 45.100 -0.076 0.000 0.885 306 G HN 0.622 nan 8.290 nan 0.000 0.477 307 L N 1.000 122.186 121.223 -0.063 0.000 2.371 307 L HA 0.804 5.143 4.340 -0.001 0.000 0.262 307 L C 0.161 176.906 176.870 -0.207 0.000 1.006 307 L CA -1.089 53.616 54.840 -0.226 0.000 0.818 307 L CB 2.730 44.580 42.059 -0.348 0.000 1.354 307 L HN 0.899 nan 8.230 nan 0.000 0.415 308 R N -0.079 120.163 120.500 -0.430 0.000 2.844 308 R HA 0.580 4.919 4.340 -0.001 0.000 0.264 308 R C -0.812 175.190 176.300 -0.497 0.000 1.077 308 R CA -0.802 55.120 56.100 -0.297 0.000 0.953 308 R CB 0.969 31.202 30.300 -0.111 0.000 1.272 308 R HN 0.543 nan 8.270 nan 0.000 0.447 309 C N -0.538 118.625 119.300 -0.229 0.000 4.300 309 C HA -0.090 4.370 4.460 -0.001 0.000 0.304 309 C C -0.501 174.390 174.990 -0.164 0.000 1.367 309 C CA 0.099 59.020 59.018 -0.161 0.000 2.032 309 C CB -2.541 25.101 27.740 -0.163 0.000 1.285 309 C HN 0.629 nan 8.230 nan 0.000 0.737 310 W N 1.337 122.646 121.300 0.015 0.000 2.308 310 W HA 0.454 5.113 4.660 -0.001 0.000 0.324 310 W C 0.729 177.268 176.519 0.033 0.000 1.387 310 W CA 0.238 57.611 57.345 0.046 0.000 1.250 310 W CB 0.341 29.868 29.460 0.111 0.000 1.257 310 W HN 0.431 nan 8.180 nan 0.000 0.554 311 E N 1.134 121.482 120.200 0.247 0.000 2.299 311 E HA 0.360 4.710 4.350 -0.001 0.000 0.260 311 E C -0.571 176.132 176.600 0.170 0.000 0.944 311 E CA -1.166 55.329 56.400 0.157 0.000 0.815 311 E CB 1.427 31.183 29.700 0.093 0.000 1.252 311 E HN 0.097 nan 8.360 nan 0.000 0.418 312 S N 0.387 116.158 115.700 0.118 0.000 2.544 312 S HA 0.270 4.740 4.470 -0.001 0.000 0.290 312 S C 0.967 175.635 174.600 0.114 0.000 1.276 312 S CA 0.991 59.254 58.200 0.105 0.000 1.075 312 S CB 0.192 63.437 63.200 0.075 0.000 0.849 312 S HN 0.848 nan 8.310 nan 0.000 0.494 313 G N 3.525 112.398 108.800 0.121 0.000 2.217 313 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.246 313 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.246 313 G C -0.313 174.686 174.900 0.166 0.000 0.990 313 G CA -0.189 44.986 45.100 0.126 0.000 0.627 313 G HN 0.648 nan 8.290 nan 0.000 0.522 314 D N 1.369 121.897 120.400 0.212 0.000 2.450 314 D HA 0.422 5.062 4.640 -0.001 0.000 0.247 314 D C 0.014 176.511 176.300 0.328 0.000 1.162 314 D CA 0.430 54.604 54.000 0.291 0.000 0.879 314 D CB 1.212 42.253 40.800 0.401 0.000 1.163 314 D HN 0.351 nan 8.370 nan 0.000 0.472 315 D N 2.479 123.077 120.400 0.329 0.000 2.280 315 D HA 0.245 4.885 4.640 -0.001 0.000 0.236 315 D C -1.835 174.730 176.300 0.442 0.000 1.082 315 D CA -2.079 52.117 54.000 0.328 0.000 0.834 315 D CB 1.695 42.684 40.800 0.315 0.000 1.100 315 D HN -0.051 nan 8.370 nan 0.000 0.486 316 P HA -0.086 nan 4.420 nan 0.000 0.216 316 P C 0.910 178.572 177.300 0.603 0.000 1.150 316 P CA 1.092 64.461 63.100 0.449 0.000 0.837 316 P CB 0.092 31.850 31.700 0.096 0.000 0.786 317 W N -0.917 120.657 121.300 0.457 0.000 2.418 317 W HA -0.110 4.550 4.660 -0.000 0.000 0.292 317 W C 2.177 179.042 176.519 0.578 0.000 1.213 317 W CA 0.169 57.776 57.345 0.437 0.000 1.283 317 W CB -0.659 28.900 29.460 0.165 0.000 1.119 317 W HN -0.277 nan 8.180 nan 0.000 0.542 318 V N 0.312 120.691 119.914 0.775 0.000 2.358 318 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 318 V C 2.168 178.462 176.094 0.333 0.000 1.047 318 V CA 1.712 64.315 62.300 0.505 0.000 1.035 318 V CB -0.685 31.351 31.823 0.356 0.000 0.658 318 V HN 0.086 nan 8.190 nan 0.000 0.452 319 E N -0.536 119.905 120.200 0.402 0.000 2.106 319 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 319 E C 2.091 178.995 176.600 0.506 0.000 0.984 319 E CA 1.395 58.002 56.400 0.345 0.000 0.806 319 E CB -0.406 29.492 29.700 0.330 0.000 0.750 319 E HN 0.783 nan 8.360 nan 0.000 0.458 320 H N 0.141 119.588 119.070 0.628 0.000 2.352 320 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 320 H C 1.946 177.574 175.328 0.499 0.000 1.097 320 H CA 1.291 57.796 56.048 0.760 0.000 1.311 320 H CB 0.264 30.511 29.762 0.809 0.000 1.377 320 H HN 0.184 nan 8.280 nan 0.000 0.504 321 A N 0.563 123.703 122.820 0.534 0.000 1.929 321 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 321 A C 2.212 179.814 177.584 0.030 0.000 1.176 321 A CA 1.336 53.536 52.037 0.272 0.000 0.628 321 A CB -0.174 18.974 19.000 0.248 0.000 0.816 321 A HN 0.362 nan 8.150 nan 0.000 0.444 322 K N -1.233 119.078 120.400 -0.149 0.000 2.001 322 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 322 K C 1.740 177.971 176.600 -0.614 0.000 1.048 322 K CA 1.887 57.847 56.287 -0.545 0.000 0.932 322 K CB -0.263 31.599 32.500 -1.063 0.000 0.715 322 K HN 0.730 nan 8.250 nan 0.000 0.437 323 W N -0.737 120.377 121.300 -0.310 0.000 2.539 323 W HA 0.120 4.780 4.660 -0.000 0.000 0.281 323 W C 0.335 176.407 176.519 -0.745 0.000 1.220 323 W CA -0.199 56.740 57.345 -0.676 0.000 1.332 323 W CB 0.233 29.031 29.460 -1.102 0.000 1.095 323 W HN -0.130 nan 8.180 nan 0.000 0.571 324 F N 0.915 121.101 119.950 0.394 0.000 2.530 324 F HA 0.349 4.875 4.527 -0.001 0.000 0.318 324 F C -1.749 174.209 175.800 0.264 0.000 1.356 324 F CA -2.892 55.310 58.000 0.336 0.000 1.135 324 F CB -0.196 39.052 39.000 0.413 0.000 1.315 324 F HN -0.260 nan 8.300 nan 0.000 0.549 325 P HA -0.117 nan 4.420 nan 0.000 0.225 325 P C 1.232 178.614 177.300 0.136 0.000 1.148 325 P CA 0.971 64.162 63.100 0.153 0.000 0.779 325 P CB 0.334 32.075 31.700 0.067 0.000 0.780 326 R N -1.164 119.431 120.500 0.159 0.000 2.359 326 R HA 0.121 4.460 4.340 -0.001 0.000 0.231 326 R C 0.376 176.752 176.300 0.127 0.000 0.913 326 R CA -0.161 56.012 56.100 0.121 0.000 1.075 326 R CB -1.220 29.143 30.300 0.105 0.000 1.087 326 R HN 0.150 nan 8.270 nan 0.000 0.515 327 C N 1.142 120.544 119.300 0.170 0.000 2.651 327 C HA 0.067 4.527 4.460 -0.001 0.000 0.410 327 C C 1.964 177.008 174.990 0.090 0.000 1.372 327 C CA -0.529 58.580 59.018 0.151 0.000 1.707 327 C CB 0.139 28.022 27.740 0.239 0.000 2.501 327 C HN 0.562 nan 8.230 nan 0.000 0.598 328 E N 3.249 123.497 120.200 0.079 0.000 2.085 328 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 328 E C 1.410 178.063 176.600 0.089 0.000 0.994 328 E CA 1.806 58.247 56.400 0.068 0.000 0.801 328 E CB -0.319 29.421 29.700 0.068 0.000 0.743 328 E HN 0.875 nan 8.360 nan 0.000 0.453 329 F N 0.309 120.240 119.950 -0.033 0.000 2.102 329 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 329 F C 1.995 177.818 175.800 0.037 0.000 1.105 329 F CA 1.486 59.493 58.000 0.012 0.000 1.239 329 F CB -0.543 38.418 39.000 -0.065 0.000 0.991 329 F HN 0.185 nan 8.300 nan 0.000 0.474 330 L N 0.389 121.567 121.223 -0.075 0.000 2.042 330 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 330 L C 2.168 178.881 176.870 -0.261 0.000 1.076 330 L CA 1.725 56.444 54.840 -0.203 0.000 0.749 330 L CB -0.859 41.056 42.059 -0.240 0.000 0.893 330 L HN 0.180 nan 8.230 nan 0.000 0.432 331 I N -0.315 120.175 120.570 -0.133 0.000 2.226 331 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 331 I C 2.736 178.760 176.117 -0.154 0.000 1.100 331 I CA 1.382 62.619 61.300 -0.105 0.000 1.374 331 I CB -1.124 36.857 38.000 -0.032 0.000 1.057 331 I HN 0.436 nan 8.210 nan 0.000 0.413 332 R N 0.159 120.566 120.500 -0.155 0.000 2.096 332 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 332 R C 2.250 178.402 176.300 -0.246 0.000 1.127 332 R CA 1.282 57.293 56.100 -0.148 0.000 0.968 332 R CB 0.115 30.373 30.300 -0.069 0.000 0.861 332 R HN 0.214 nan 8.270 nan 0.000 0.440 333 M N -0.022 119.322 119.600 -0.427 0.000 2.216 333 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 333 M C 1.720 177.646 176.300 -0.624 0.000 1.080 333 M CA 1.402 56.379 55.300 -0.538 0.000 1.153 333 M CB -0.292 31.857 32.600 -0.752 0.000 1.356 333 M HN -0.085 nan 8.290 nan 0.000 0.432 334 K N -0.120 119.844 120.400 -0.728 0.000 2.308 334 K HA 0.331 4.651 4.320 -0.001 0.000 0.197 334 K C 0.806 177.192 176.600 -0.356 0.000 1.049 334 K CA 0.682 56.522 56.287 -0.744 0.000 0.991 334 K CB 0.142 31.988 32.500 -1.090 0.000 0.836 334 K HN 0.443 nan 8.250 nan 0.000 0.500 335 G N 1.581 110.244 108.800 -0.229 0.000 2.730 335 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.686 335 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.686 335 G C 0.230 175.114 174.900 -0.027 0.000 1.343 335 G CA -0.005 45.030 45.100 -0.107 0.000 0.826 335 G HN 0.104 nan 8.290 nan 0.000 0.582 336 Q N -0.291 119.499 119.800 -0.017 0.000 2.224 336 Q HA 0.034 4.374 4.340 -0.001 0.000 0.203 336 Q C 2.391 178.400 176.000 0.015 0.000 0.970 336 Q CA 2.628 58.433 55.803 0.002 0.000 0.865 336 Q CB -0.132 28.602 28.738 -0.007 0.000 0.922 336 Q HN 0.758 nan 8.270 nan 0.000 0.445 337 E N -1.003 119.208 120.200 0.019 0.000 2.051 337 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 337 E C 1.636 178.263 176.600 0.046 0.000 0.991 337 E CA 1.076 57.488 56.400 0.021 0.000 0.799 337 E CB -0.254 29.456 29.700 0.017 0.000 0.748 337 E HN 0.398 nan 8.360 nan 0.000 0.449 338 F N 1.527 121.434 119.950 -0.072 0.000 2.051 338 F HA -0.251 4.276 4.527 -0.001 0.000 0.296 338 F C 2.217 177.993 175.800 -0.041 0.000 1.122 338 F CA 1.282 59.242 58.000 -0.067 0.000 1.201 338 F CB -0.410 38.519 39.000 -0.119 0.000 0.978 338 F HN -0.217 nan 8.300 nan 0.000 0.472 339 V N 0.748 120.725 119.914 0.104 0.000 2.282 339 V HA -0.369 3.750 4.120 -0.001 0.000 0.249 339 V C 2.116 178.168 176.094 -0.069 0.000 1.057 339 V CA 2.325 64.636 62.300 0.019 0.000 1.032 339 V CB -0.865 31.002 31.823 0.074 0.000 0.645 339 V HN 0.329 nan 8.190 nan 0.000 0.447 340 D N -0.337 120.032 120.400 -0.052 0.000 2.097 340 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 340 D C 2.304 178.544 176.300 -0.101 0.000 0.989 340 D CA 1.316 55.278 54.000 -0.063 0.000 0.827 340 D CB -0.268 40.507 40.800 -0.041 0.000 0.966 340 D HN 0.529 nan 8.370 nan 0.000 0.456 341 E N -0.085 120.037 120.200 -0.130 0.000 2.085 341 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 341 E C 2.079 178.565 176.600 -0.191 0.000 0.994 341 E CA 0.592 56.899 56.400 -0.155 0.000 0.801 341 E CB 0.033 29.638 29.700 -0.159 0.000 0.743 341 E HN 0.253 nan 8.360 nan 0.000 0.453 342 I N 1.127 121.539 120.570 -0.264 0.000 2.252 342 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 342 I C 2.334 178.433 176.117 -0.030 0.000 1.102 342 I CA 1.166 62.365 61.300 -0.168 0.000 1.385 342 I CB -1.137 36.681 38.000 -0.303 0.000 1.064 342 I HN 0.117 nan 8.210 nan 0.000 0.414 343 Q N 0.602 120.351 119.800 -0.086 0.000 2.170 343 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 343 Q C 2.291 178.230 176.000 -0.101 0.000 0.976 343 Q CA 1.516 57.273 55.803 -0.076 0.000 0.858 343 Q CB -0.492 28.200 28.738 -0.077 0.000 0.907 343 Q HN 0.579 nan 8.270 nan 0.000 0.433 344 G N 0.581 109.308 108.800 -0.121 0.000 2.403 344 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 344 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 344 G C 1.562 176.341 174.900 -0.203 0.000 1.154 344 G CA 0.013 45.026 45.100 -0.145 0.000 0.784 344 G HN 0.198 nan 8.290 nan 0.000 0.538 345 R N -0.754 119.587 120.500 -0.266 0.000 2.148 345 R HA 0.009 4.349 4.340 -0.001 0.000 0.223 345 R C 0.023 175.874 176.300 -0.748 0.000 1.088 345 R CA 0.608 56.408 56.100 -0.499 0.000 0.985 345 R CB -0.060 29.866 30.300 -0.624 0.000 0.880 345 R HN 0.484 nan 8.270 nan 0.000 0.451 346 Y N 0.382 120.570 120.300 -0.187 0.000 2.747 346 Y HA 0.264 4.814 4.550 -0.000 0.000 0.362 346 Y C -1.677 174.064 175.900 -0.263 0.000 1.026 346 Y CA -2.103 55.868 58.100 -0.215 0.000 1.135 346 Y CB 1.128 39.420 38.460 -0.279 0.000 1.175 346 Y HN -0.001 nan 8.280 nan 0.000 0.643 347 P HA -0.023 nan 4.420 nan 0.000 0.245 347 P C 0.109 177.081 177.300 -0.546 0.000 1.206 347 P CA 1.149 63.985 63.100 -0.439 0.000 0.781 347 P CB 0.491 31.845 31.700 -0.576 0.000 0.994 348 H N -0.703 118.353 119.070 -0.023 0.000 2.587 348 H HA 0.212 4.768 4.556 -0.001 0.000 0.245 348 H C 1.129 176.454 175.328 -0.006 0.000 1.238 348 H CA -0.687 55.354 56.048 -0.011 0.000 0.963 348 H CB 0.430 30.189 29.762 -0.005 0.000 1.904 348 H HN -0.057 nan 8.280 nan 0.000 0.584 349 L N 0.656 121.882 121.223 0.006 0.000 1.994 349 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 349 L C 2.378 179.299 176.870 0.085 0.000 1.071 349 L CA 1.268 56.077 54.840 -0.051 0.000 0.745 349 L CB -0.873 41.000 42.059 -0.310 0.000 0.892 349 L HN 0.294 nan 8.230 nan 0.000 0.431 350 L N -0.133 121.140 121.223 0.083 0.000 1.990 350 L HA -0.253 4.087 4.340 -0.001 0.000 0.213 350 L C 2.544 179.475 176.870 0.101 0.000 1.072 350 L CA 2.050 56.955 54.840 0.108 0.000 0.755 350 L CB -0.820 41.287 42.059 0.080 0.000 0.889 350 L HN 0.465 nan 8.230 nan 0.000 0.432 351 E N -1.197 119.063 120.200 0.099 0.000 2.130 351 E HA -0.313 4.036 4.350 -0.001 0.000 0.196 351 E C 2.132 178.777 176.600 0.074 0.000 0.998 351 E CA 1.463 57.911 56.400 0.080 0.000 0.806 351 E CB -0.213 29.538 29.700 0.085 0.000 0.738 351 E HN 0.697 nan 8.360 nan 0.000 0.459 352 Q N 0.681 120.542 119.800 0.101 0.000 1.993 352 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 352 Q C 2.531 178.589 176.000 0.097 0.000 0.984 352 Q CA 1.925 57.789 55.803 0.102 0.000 0.837 352 Q CB -0.270 28.547 28.738 0.132 0.000 0.902 352 Q HN 0.435 nan 8.270 nan 0.000 0.423 353 L N -0.151 121.146 121.223 0.124 0.000 2.376 353 L HA 0.126 4.466 4.340 -0.001 0.000 0.219 353 L C 0.484 177.386 176.870 0.054 0.000 1.133 353 L CA 0.690 55.585 54.840 0.091 0.000 0.816 353 L CB -0.158 41.966 42.059 0.107 0.000 0.933 353 L HN 0.045 nan 8.230 nan 0.000 0.449 354 L N 0.000 121.256 121.223 0.055 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 354 L CA 0.000 54.862 54.840 0.037 0.000 0.813 354 L CB 0.000 42.083 42.059 0.040 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502