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 2dvw_1_B DATA FIRST_RESID 336 DATA SEQUENCE MDRRQKRLIF STITSKMNLS EEVDLEDYVA RPDKISGADI NSICQESGML DATA SEQUENCE AVRENRYIVL AKDFEKAYKT VIK 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 336 M HA 0.000 nan 4.480 nan 0.000 0.000 336 M C 0.000 176.326 176.300 0.043 0.000 0.000 336 M CA 0.000 55.322 55.300 0.036 0.000 0.000 336 M CB 0.000 32.621 32.600 0.034 0.000 0.000 337 D N 1.394 121.816 120.400 0.036 0.000 2.583 337 D HA 0.058 4.700 4.640 0.003 0.000 0.232 337 D C 0.913 177.243 176.300 0.049 0.000 1.128 337 D CA 0.642 54.663 54.000 0.036 0.000 0.859 337 D CB 1.045 41.863 40.800 0.030 0.000 1.169 337 D HN 0.685 nan 8.370 nan 0.000 0.481 338 R N 3.271 123.798 120.500 0.044 0.000 2.115 338 R HA -0.118 4.224 4.340 0.003 0.000 0.230 338 R C 2.012 178.344 176.300 0.053 0.000 1.111 338 R CA 1.093 57.224 56.100 0.052 0.000 0.976 338 R CB 0.107 30.427 30.300 0.032 0.000 0.870 338 R HN 0.394 nan 8.270 nan 0.000 0.445 339 R N 0.030 120.554 120.500 0.039 0.000 2.075 339 R HA -0.180 4.162 4.340 0.003 0.000 0.232 339 R C 2.280 178.610 176.300 0.049 0.000 1.126 339 R CA 1.895 58.016 56.100 0.036 0.000 0.963 339 R CB -0.140 30.175 30.300 0.025 0.000 0.858 339 R HN 0.150 nan 8.270 nan 0.000 0.435 340 Q N 0.936 120.766 119.800 0.049 0.000 2.079 340 Q HA -0.166 4.176 4.340 0.003 0.000 0.200 340 Q C 1.837 177.883 176.000 0.076 0.000 0.974 340 Q CA 1.919 57.751 55.803 0.050 0.000 0.840 340 Q CB -0.102 28.658 28.738 0.037 0.000 0.898 340 Q HN 0.229 nan 8.270 nan 0.000 0.430 341 K N -0.174 120.288 120.400 0.104 0.000 2.103 341 K HA -0.204 4.118 4.320 0.003 0.000 0.207 341 K C 2.210 178.978 176.600 0.280 0.000 1.048 341 K CA 1.400 57.795 56.287 0.180 0.000 0.930 341 K CB -0.122 32.503 32.500 0.208 0.000 0.716 341 K HN 0.171 nan 8.250 nan 0.000 0.444 342 R N 0.668 121.280 120.500 0.187 0.000 2.073 342 R HA -0.037 4.305 4.340 0.003 0.000 0.229 342 R C 2.431 178.826 176.300 0.159 0.000 1.120 342 R CA 0.756 56.958 56.100 0.170 0.000 0.967 342 R CB -0.192 30.151 30.300 0.072 0.000 0.862 342 R HN 0.243 nan 8.270 nan 0.000 0.436 343 L N 0.888 122.174 121.223 0.105 0.000 2.012 343 L HA -0.202 4.140 4.340 0.003 0.000 0.210 343 L C 2.117 179.033 176.870 0.076 0.000 1.073 343 L CA 1.464 56.349 54.840 0.075 0.000 0.748 343 L CB -0.319 41.769 42.059 0.048 0.000 0.891 343 L HN 0.298 nan 8.230 nan 0.000 0.431 344 I N -0.618 119.991 120.570 0.065 0.000 2.179 344 I HA -0.321 3.851 4.170 0.003 0.000 0.242 344 I C 2.552 178.674 176.117 0.008 0.000 1.088 344 I CA 1.538 62.840 61.300 0.003 0.000 1.357 344 I CB -1.383 36.579 38.000 -0.064 0.000 1.051 344 I HN 0.170 nan 8.210 nan 0.000 0.409 345 F N 1.888 121.862 119.950 0.039 0.000 2.095 345 F HA -0.255 4.274 4.527 0.003 0.000 0.298 345 F C 2.897 178.711 175.800 0.023 0.000 1.104 345 F CA 2.086 60.110 58.000 0.041 0.000 1.232 345 F CB -0.391 38.628 39.000 0.031 0.000 0.987 345 F HN 0.106 nan 8.300 nan 0.000 0.475 346 S N -1.649 114.179 115.700 0.213 0.000 2.423 346 S HA -0.137 4.335 4.470 0.003 0.000 0.231 346 S C 1.833 176.485 174.600 0.088 0.000 1.014 346 S CA 1.439 59.711 58.200 0.119 0.000 0.965 346 S CB -0.865 62.381 63.200 0.076 0.000 0.785 346 S HN 0.307 nan 8.310 nan 0.000 0.495 347 T N 3.011 117.610 114.554 0.074 0.000 2.732 347 T HA 0.119 4.471 4.350 0.003 0.000 0.261 347 T C 1.695 176.423 174.700 0.047 0.000 1.040 347 T CA 1.012 63.140 62.100 0.047 0.000 1.145 347 T CB -0.277 68.608 68.868 0.029 0.000 0.866 347 T HN 0.257 nan 8.240 nan 0.000 0.427 348 I N 2.382 122.978 120.570 0.044 0.000 2.394 348 I HA -0.082 4.090 4.170 0.003 0.000 0.251 348 I C 2.674 178.842 176.117 0.085 0.000 1.136 348 I CA 1.525 62.850 61.300 0.042 0.000 1.425 348 I CB -1.786 36.216 38.000 0.004 0.000 1.079 348 I HN 0.415 nan 8.210 nan 0.000 0.425 349 T N -2.296 112.335 114.554 0.129 0.000 3.107 349 T HA 0.034 4.386 4.350 0.003 0.000 0.249 349 T C 1.780 176.544 174.700 0.108 0.000 1.096 349 T CA 0.615 62.811 62.100 0.160 0.000 1.012 349 T CB -0.358 68.641 68.868 0.218 0.000 0.977 349 T HN 0.369 nan 8.240 nan 0.000 0.527 350 S N 1.605 117.353 115.700 0.080 0.000 2.423 350 S HA 0.030 4.502 4.470 0.003 0.000 0.231 350 S C 1.792 176.426 174.600 0.056 0.000 1.014 350 S CA 0.240 58.476 58.200 0.060 0.000 0.965 350 S CB -0.284 62.945 63.200 0.048 0.000 0.785 350 S HN 0.252 nan 8.310 nan 0.000 0.495 351 K N 0.500 120.934 120.400 0.057 0.000 2.374 351 K HA 0.405 4.727 4.320 0.003 0.000 0.196 351 K C 0.375 177.011 176.600 0.059 0.000 1.023 351 K CA 0.065 56.382 56.287 0.051 0.000 1.103 351 K CB -0.082 32.442 32.500 0.041 0.000 0.848 351 K HN 0.516 nan 8.250 nan 0.000 0.528 352 M N 0.336 119.981 119.600 0.074 0.000 2.368 352 M HA 0.148 4.630 4.480 0.003 0.000 0.311 352 M C 0.244 176.589 176.300 0.074 0.000 1.168 352 M CA -0.508 54.840 55.300 0.080 0.000 1.044 352 M CB 0.652 33.320 32.600 0.114 0.000 1.506 352 M HN -0.232 nan 8.290 nan 0.000 0.475 353 N N 2.050 120.784 118.700 0.057 0.000 2.949 353 N HA 0.342 5.084 4.740 0.003 0.000 0.243 353 N C -1.825 173.684 175.510 -0.001 0.000 1.113 353 N CA -0.269 52.797 53.050 0.028 0.000 0.980 353 N CB 0.053 38.552 38.487 0.020 0.000 1.256 353 N HN 0.377 nan 8.380 nan 0.000 0.508 354 L N 1.345 122.596 121.223 0.046 0.000 2.375 354 L HA 0.396 4.738 4.340 0.003 0.000 0.271 354 L C 0.834 177.712 176.870 0.013 0.000 1.107 354 L CA -0.250 54.631 54.840 0.068 0.000 0.806 354 L CB 1.057 43.184 42.059 0.113 0.000 1.146 354 L HN 0.485 nan 8.230 nan 0.000 0.447 355 S N 0.972 116.676 115.700 0.007 0.000 2.593 355 S HA 0.136 4.608 4.470 0.003 0.000 0.269 355 S C 0.920 175.522 174.600 0.005 0.000 1.334 355 S CA -0.616 57.576 58.200 -0.013 0.000 1.015 355 S CB 0.733 63.925 63.200 -0.014 0.000 0.912 355 S HN 0.579 nan 8.310 nan 0.000 0.541 356 E N 1.328 121.528 120.200 0.001 0.000 2.160 356 E HA -0.170 4.182 4.350 0.003 0.000 0.195 356 E C 2.021 178.618 176.600 -0.004 0.000 0.991 356 E CA 1.346 57.746 56.400 0.001 0.000 0.810 356 E CB -0.201 29.500 29.700 0.002 0.000 0.742 356 E HN 0.923 nan 8.360 nan 0.000 0.466 357 E N 0.664 120.863 120.200 -0.002 0.000 2.427 357 E HA -0.036 4.316 4.350 0.003 0.000 0.196 357 E C 0.731 177.325 176.600 -0.010 0.000 1.028 357 E CA 0.075 56.471 56.400 -0.007 0.000 0.864 357 E CB -0.196 29.503 29.700 -0.003 0.000 0.813 357 E HN -0.088 nan 8.360 nan 0.000 0.514 358 V N 2.603 122.518 119.914 0.002 0.000 2.673 358 V HA 0.010 4.132 4.120 0.003 0.000 0.303 358 V C -0.048 176.009 176.094 -0.061 0.000 1.046 358 V CA 0.548 62.846 62.300 -0.004 0.000 1.126 358 V CB 0.840 32.675 31.823 0.021 0.000 0.934 358 V HN 0.165 nan 8.190 nan 0.000 0.487 359 D N 3.770 124.112 120.400 -0.098 0.000 2.421 359 D HA 0.292 4.935 4.640 0.003 0.000 0.254 359 D C 0.658 176.817 176.300 -0.236 0.000 1.238 359 D CA -0.456 53.454 54.000 -0.150 0.000 0.919 359 D CB 1.265 41.978 40.800 -0.146 0.000 1.152 359 D HN 0.351 nan 8.370 nan 0.000 0.552 360 L N 2.315 123.381 121.223 -0.261 0.000 2.353 360 L HA -0.090 4.252 4.340 0.003 0.000 0.220 360 L C 1.868 178.482 176.870 -0.426 0.000 1.133 360 L CA 0.693 55.319 54.840 -0.357 0.000 0.798 360 L CB -0.074 41.769 42.059 -0.361 0.000 0.922 360 L HN 0.401 nan 8.230 nan 0.000 0.445 361 E N 0.505 120.507 120.200 -0.330 0.000 2.265 361 E HA -0.214 4.138 4.350 0.003 0.000 0.196 361 E C 1.581 177.923 176.600 -0.430 0.000 0.996 361 E CA 0.920 57.137 56.400 -0.306 0.000 0.832 361 E CB -0.011 29.566 29.700 -0.205 0.000 0.756 361 E HN 0.336 nan 8.360 nan 0.000 0.491 362 D N -0.970 119.057 120.400 -0.623 0.000 2.182 362 D HA -0.175 4.467 4.640 0.003 0.000 0.201 362 D C 1.279 176.932 176.300 -1.078 0.000 0.986 362 D CA 1.124 54.621 54.000 -0.838 0.000 0.847 362 D CB -0.119 40.059 40.800 -1.037 0.000 0.942 362 D HN 0.439 nan 8.370 nan 0.000 0.467 363 Y N -0.255 119.791 120.300 -0.425 0.000 2.301 363 Y HA 0.011 4.563 4.550 0.003 0.000 0.295 363 Y C 2.511 178.230 175.900 -0.302 0.000 1.119 363 Y CA -0.032 57.785 58.100 -0.471 0.000 1.162 363 Y CB -0.465 37.663 38.460 -0.553 0.000 1.046 363 Y HN -0.228 nan 8.280 nan 0.000 0.538 364 V N 0.396 120.120 119.914 -0.316 0.000 2.392 364 V HA -0.338 3.784 4.120 0.003 0.000 0.249 364 V C 2.366 178.428 176.094 -0.053 0.000 1.059 364 V CA 1.968 64.204 62.300 -0.107 0.000 1.051 364 V CB -1.099 30.648 31.823 -0.127 0.000 0.658 364 V HN 0.485 nan 8.190 nan 0.000 0.455 365 A N -0.711 122.024 122.820 -0.141 0.000 2.206 365 A HA 0.018 4.340 4.320 0.003 0.000 0.211 365 A C 1.320 178.860 177.584 -0.073 0.000 1.158 365 A CA 0.171 52.146 52.037 -0.104 0.000 0.761 365 A CB -0.296 18.618 19.000 -0.144 0.000 0.801 365 A HN 0.508 nan 8.150 nan 0.000 0.473 366 R N 0.322 120.781 120.500 -0.069 0.000 2.643 366 R HA 0.145 4.487 4.340 0.003 0.000 0.270 366 R C -1.438 174.903 176.300 0.068 0.000 1.061 366 R CA -0.911 55.180 56.100 -0.014 0.000 1.107 366 R CB 0.228 30.512 30.300 -0.026 0.000 0.999 366 R HN 0.199 nan 8.270 nan 0.000 0.460 367 P HA -0.072 nan 4.420 nan 0.000 0.229 367 P C -0.631 176.728 177.300 0.100 0.000 1.160 367 P CA 0.670 63.812 63.100 0.070 0.000 0.777 367 P CB 0.202 31.930 31.700 0.047 0.000 0.814 368 D N 1.819 122.311 120.400 0.154 0.000 2.493 368 D HA 0.007 4.649 4.640 0.003 0.000 0.240 368 D C 0.205 176.576 176.300 0.118 0.000 1.142 368 D CA 0.581 54.668 54.000 0.144 0.000 0.872 368 D CB 0.893 41.812 40.800 0.199 0.000 1.173 368 D HN 0.065 nan 8.370 nan 0.000 0.467 369 K N 2.272 122.716 120.400 0.073 0.000 2.310 369 K HA 0.297 4.619 4.320 0.003 0.000 0.290 369 K C 0.095 176.721 176.600 0.043 0.000 1.077 369 K CA -0.233 56.089 56.287 0.058 0.000 0.922 369 K CB 0.314 32.837 32.500 0.039 0.000 1.057 369 K HN 0.448 nan 8.250 nan 0.000 0.479 370 I N -0.233 120.369 120.570 0.053 0.000 2.785 370 I HA 0.536 4.708 4.170 0.003 0.000 0.302 370 I C -0.095 176.029 176.117 0.011 0.000 1.069 370 I CA -0.882 60.430 61.300 0.021 0.000 1.045 370 I CB 2.185 40.199 38.000 0.024 0.000 1.236 370 I HN 0.478 nan 8.210 nan 0.000 0.429 371 S N 2.704 118.394 115.700 -0.018 0.000 2.669 371 S HA 0.458 4.930 4.470 0.003 0.000 0.270 371 S C 1.147 175.719 174.600 -0.047 0.000 1.225 371 S CA -0.114 58.071 58.200 -0.024 0.000 0.991 371 S CB 1.247 64.430 63.200 -0.029 0.000 0.987 371 S HN 1.000 nan 8.310 nan 0.000 0.552 372 G N 0.008 108.780 108.800 -0.046 0.000 2.448 372 G HA2 0.065 4.027 3.960 0.003 0.000 0.219 372 G HA3 0.065 4.027 3.960 0.003 0.000 0.219 372 G C 1.388 176.235 174.900 -0.089 0.000 1.127 372 G CA 0.638 45.696 45.100 -0.070 0.000 0.766 372 G HN 1.042 nan 8.290 nan 0.000 0.552 373 A N 1.058 123.837 122.820 -0.068 0.000 1.929 373 A HA 0.023 4.345 4.320 0.003 0.000 0.216 373 A C 2.061 179.595 177.584 -0.084 0.000 1.176 373 A CA 1.801 53.798 52.037 -0.068 0.000 0.628 373 A CB -0.227 18.743 19.000 -0.049 0.000 0.816 373 A HN 0.249 nan 8.150 nan 0.000 0.444 374 D N 0.338 120.686 120.400 -0.088 0.000 2.117 374 D HA -0.120 4.522 4.640 0.003 0.000 0.197 374 D C 1.851 178.070 176.300 -0.135 0.000 0.987 374 D CA 1.161 55.100 54.000 -0.102 0.000 0.829 374 D CB -0.347 40.394 40.800 -0.099 0.000 0.961 374 D HN 0.526 nan 8.370 nan 0.000 0.460 375 I N 1.165 121.614 120.570 -0.202 0.000 2.226 375 I HA -0.225 3.947 4.170 0.003 0.000 0.245 375 I C 2.178 178.113 176.117 -0.303 0.000 1.100 375 I CA 0.743 61.791 61.300 -0.421 0.000 1.374 375 I CB -0.243 37.351 38.000 -0.675 0.000 1.057 375 I HN -0.014 nan 8.210 nan 0.000 0.413 376 N N 0.459 119.043 118.700 -0.193 0.000 2.120 376 N HA -0.125 4.618 4.740 0.003 0.000 0.188 376 N C 2.013 177.475 175.510 -0.081 0.000 1.024 376 N CA 1.571 54.551 53.050 -0.118 0.000 0.852 376 N CB -0.034 38.401 38.487 -0.086 0.000 1.003 376 N HN 0.272 nan 8.380 nan 0.000 0.424 377 S N 1.370 117.021 115.700 -0.081 0.000 2.371 377 S HA 0.041 4.513 4.470 0.003 0.000 0.224 377 S C 2.145 176.711 174.600 -0.056 0.000 1.029 377 S CA 0.436 58.597 58.200 -0.064 0.000 0.978 377 S CB -0.096 63.065 63.200 -0.065 0.000 0.833 377 S HN 0.247 nan 8.310 nan 0.000 0.466 378 I N 1.250 121.793 120.570 -0.046 0.000 2.194 378 I HA -0.281 3.891 4.170 0.003 0.000 0.246 378 I C 2.300 178.427 176.117 0.016 0.000 1.093 378 I CA 0.940 62.249 61.300 0.015 0.000 1.355 378 I CB -0.477 37.607 38.000 0.140 0.000 1.046 378 I HN 0.369 nan 8.210 nan 0.000 0.413 379 C N 0.122 119.454 119.300 0.053 0.000 2.446 379 C HA -0.146 4.316 4.460 0.003 0.000 0.277 379 C C 2.815 177.776 174.990 -0.048 0.000 1.275 379 C CA 0.684 59.750 59.018 0.080 0.000 1.727 379 C CB -1.080 26.735 27.740 0.125 0.000 2.010 379 C HN 0.523 nan 8.230 nan 0.000 0.486 380 Q N 0.485 120.256 119.800 -0.048 0.000 2.079 380 Q HA -0.209 4.133 4.340 0.003 0.000 0.200 380 Q C 2.128 178.075 176.000 -0.087 0.000 0.974 380 Q CA 1.475 57.243 55.803 -0.057 0.000 0.840 380 Q CB -0.272 28.439 28.738 -0.044 0.000 0.898 380 Q HN 0.596 nan 8.270 nan 0.000 0.430 381 E N 0.675 120.817 120.200 -0.097 0.000 2.153 381 E HA -0.130 4.222 4.350 0.003 0.000 0.194 381 E C 1.876 178.374 176.600 -0.170 0.000 0.988 381 E CA 1.409 57.744 56.400 -0.107 0.000 0.811 381 E CB -0.052 29.594 29.700 -0.090 0.000 0.746 381 E HN 0.136 nan 8.360 nan 0.000 0.466 382 S N -0.605 114.926 115.700 -0.280 0.000 2.368 382 S HA -0.085 4.387 4.470 0.003 0.000 0.225 382 S C 1.958 176.374 174.600 -0.307 0.000 1.030 382 S CA 1.041 58.962 58.200 -0.466 0.000 0.999 382 S CB -0.710 61.846 63.200 -1.072 0.000 0.844 382 S HN 0.540 nan 8.310 nan 0.000 0.459 383 G N 1.915 110.587 108.800 -0.212 0.000 2.418 383 G HA2 -0.166 3.796 3.960 0.003 0.000 0.217 383 G HA3 -0.166 3.796 3.960 0.003 0.000 0.217 383 G C 1.381 176.228 174.900 -0.089 0.000 1.158 383 G CA 0.782 45.811 45.100 -0.120 0.000 0.771 383 G HN 0.301 nan 8.290 nan 0.000 0.545 384 M N 0.152 119.700 119.600 -0.086 0.000 2.086 384 M HA 0.055 4.537 4.480 0.003 0.000 0.261 384 M C 2.691 178.953 176.300 -0.062 0.000 1.067 384 M CA 1.001 56.264 55.300 -0.061 0.000 1.116 384 M CB -1.057 31.509 32.600 -0.057 0.000 1.348 384 M HN 0.191 nan 8.290 nan 0.000 0.407 385 L N -0.123 121.048 121.223 -0.087 0.000 2.083 385 L HA -0.176 4.166 4.340 0.003 0.000 0.209 385 L C 2.824 179.654 176.870 -0.066 0.000 1.083 385 L CA 1.097 55.891 54.840 -0.077 0.000 0.752 385 L CB -0.898 41.102 42.059 -0.098 0.000 0.899 385 L HN 0.276 nan 8.230 nan 0.000 0.433 386 A N -0.231 122.539 122.820 -0.083 0.000 1.858 386 A HA -0.170 4.152 4.320 0.003 0.000 0.216 386 A C 2.331 179.898 177.584 -0.027 0.000 1.190 386 A CA 1.873 53.874 52.037 -0.060 0.000 0.617 386 A CB -0.941 18.016 19.000 -0.073 0.000 0.827 386 A HN 0.170 nan 8.150 nan 0.000 0.443 387 V N 0.204 120.104 119.914 -0.022 0.000 2.380 387 V HA -0.301 3.821 4.120 0.003 0.000 0.251 387 V C 2.586 178.678 176.094 -0.004 0.000 1.063 387 V CA 2.271 64.569 62.300 -0.003 0.000 1.055 387 V CB -0.874 30.946 31.823 -0.005 0.000 0.657 387 V HN 0.515 nan 8.190 nan 0.000 0.455 388 R N -0.225 120.267 120.500 -0.014 0.000 2.193 388 R HA -0.130 4.212 4.340 0.003 0.000 0.229 388 R C 1.666 177.963 176.300 -0.005 0.000 1.110 388 R CA 1.127 57.221 56.100 -0.011 0.000 0.988 388 R CB -0.127 30.163 30.300 -0.017 0.000 0.871 388 R HN 0.622 nan 8.270 nan 0.000 0.458 389 E N 0.268 120.465 120.200 -0.004 0.000 2.465 389 E HA 0.064 4.416 4.350 0.003 0.000 0.195 389 E C -0.375 176.234 176.600 0.016 0.000 1.028 389 E CA -0.239 56.163 56.400 0.003 0.000 0.899 389 E CB 0.336 30.035 29.700 -0.002 0.000 1.032 389 E HN 0.255 nan 8.360 nan 0.000 0.468 390 N N 1.389 120.102 118.700 0.020 0.000 2.708 390 N HA -0.234 4.508 4.740 0.003 0.000 0.251 390 N C -0.044 175.504 175.510 0.064 0.000 1.123 390 N CA 0.917 53.989 53.050 0.036 0.000 0.739 390 N CB -1.097 37.408 38.487 0.030 0.000 1.113 390 N HN 0.264 nan 8.380 nan 0.000 0.561 391 R N 0.745 121.278 120.500 0.055 0.000 2.312 391 R HA 0.195 4.537 4.340 0.003 0.000 0.311 391 R C 1.273 177.625 176.300 0.086 0.000 1.004 391 R CA -0.602 55.538 56.100 0.067 0.000 0.902 391 R CB 0.437 30.740 30.300 0.006 0.000 1.073 391 R HN 0.219 nan 8.270 nan 0.000 0.457 392 Y N 3.422 123.725 120.300 0.004 0.000 2.482 392 Y HA 0.328 4.878 4.550 0.001 0.000 0.270 392 Y C -0.022 175.886 175.900 0.013 0.000 1.152 392 Y CA -0.528 57.575 58.100 0.006 0.000 1.292 392 Y CB 0.199 38.663 38.460 0.008 0.000 1.070 392 Y HN 0.340 nan 8.280 nan 0.000 0.528 393 I N 1.697 121.888 120.570 -0.632 0.000 2.412 393 I HA 0.424 4.596 4.170 0.003 0.000 0.296 393 I C -0.846 175.145 176.117 -0.210 0.000 0.987 393 I CA -1.136 59.841 61.300 -0.538 0.000 1.180 393 I CB 1.614 39.250 38.000 -0.607 0.000 1.340 393 I HN -0.157 nan 8.210 nan 0.000 0.455 394 V N 7.728 127.577 119.914 -0.108 0.000 2.481 394 V HA 0.394 4.516 4.120 0.003 0.000 0.286 394 V C 0.218 176.332 176.094 0.033 0.000 1.042 394 V CA -0.420 61.857 62.300 -0.039 0.000 0.928 394 V CB 1.464 33.286 31.823 -0.002 0.000 0.986 394 V HN 0.546 nan 8.190 nan 0.000 0.462 395 L N 2.723 123.966 121.223 0.035 0.000 2.304 395 L HA 0.592 4.934 4.340 0.003 0.000 0.268 395 L C 1.619 178.598 176.870 0.181 0.000 1.010 395 L CA -0.584 54.306 54.840 0.083 0.000 0.813 395 L CB 1.384 43.462 42.059 0.032 0.000 1.315 395 L HN 0.674 nan 8.230 nan 0.000 0.445 396 A N 0.848 123.773 122.820 0.175 0.000 1.917 396 A HA -0.217 4.105 4.320 0.003 0.000 0.219 396 A C 2.086 179.794 177.584 0.207 0.000 1.182 396 A CA 2.226 54.403 52.037 0.232 0.000 0.633 396 A CB -0.665 18.421 19.000 0.143 0.000 0.819 396 A HN 0.892 nan 8.150 nan 0.000 0.448 397 K N -0.647 119.820 120.400 0.112 0.000 2.103 397 K HA -0.207 4.115 4.320 0.003 0.000 0.207 397 K C 1.038 177.657 176.600 0.030 0.000 1.048 397 K CA 1.699 58.028 56.287 0.070 0.000 0.930 397 K CB -0.485 32.038 32.500 0.037 0.000 0.716 397 K HN 0.354 nan 8.250 nan 0.000 0.444 398 D N 0.650 121.040 120.400 -0.016 0.000 2.117 398 D HA -0.117 4.525 4.640 0.003 0.000 0.197 398 D C 1.884 178.050 176.300 -0.224 0.000 0.987 398 D CA 1.134 55.048 54.000 -0.144 0.000 0.829 398 D CB -0.366 40.291 40.800 -0.238 0.000 0.961 398 D HN 0.235 nan 8.370 nan 0.000 0.460 399 F N 1.574 121.466 119.950 -0.097 0.000 2.134 399 F HA -0.116 4.413 4.527 0.004 0.000 0.299 399 F C 2.566 178.188 175.800 -0.297 0.000 1.097 399 F CA 0.834 58.667 58.000 -0.278 0.000 1.264 399 F CB -0.038 38.667 39.000 -0.492 0.000 1.001 399 F HN -0.178 nan 8.300 nan 0.000 0.479 400 E N 0.459 120.702 120.200 0.072 0.000 2.058 400 E HA -0.215 4.138 4.350 0.003 0.000 0.194 400 E C 2.262 178.930 176.600 0.113 0.000 0.997 400 E CA 0.979 57.467 56.400 0.145 0.000 0.801 400 E CB -0.345 29.453 29.700 0.162 0.000 0.746 400 E HN 0.209 nan 8.360 nan 0.000 0.450 401 K N 0.469 120.900 120.400 0.052 0.000 1.985 401 K HA -0.071 4.251 4.320 0.003 0.000 0.210 401 K C 2.056 178.671 176.600 0.024 0.000 1.047 401 K CA 1.250 57.555 56.287 0.030 0.000 0.932 401 K CB -0.411 32.083 32.500 -0.009 0.000 0.716 401 K HN 0.079 nan 8.250 nan 0.000 0.439 402 A N 0.081 122.885 122.820 -0.026 0.000 1.908 402 A HA -0.215 4.107 4.320 0.003 0.000 0.218 402 A C 2.204 179.811 177.584 0.040 0.000 1.181 402 A CA 1.584 53.600 52.037 -0.035 0.000 0.627 402 A CB -0.890 18.036 19.000 -0.123 0.000 0.818 402 A HN 0.471 nan 8.150 nan 0.000 0.445 403 Y N 0.336 120.618 120.300 -0.031 0.000 2.128 403 Y HA -0.264 4.287 4.550 0.003 0.000 0.284 403 Y C 2.444 178.373 175.900 0.049 0.000 1.154 403 Y CA 2.500 60.621 58.100 0.035 0.000 1.149 403 Y CB -0.199 38.297 38.460 0.060 0.000 0.976 403 Y HN 0.298 nan 8.280 nan 0.000 0.505 404 K N -0.907 119.643 120.400 0.250 0.000 2.097 404 K HA -0.149 4.173 4.320 0.003 0.000 0.206 404 K C 1.947 178.574 176.600 0.044 0.000 1.049 404 K CA 1.893 58.275 56.287 0.158 0.000 0.933 404 K CB -0.210 32.376 32.500 0.143 0.000 0.717 404 K HN 0.304 nan 8.250 nan 0.000 0.442 405 T N 0.124 114.689 114.554 0.019 0.000 2.701 405 T HA -0.110 4.242 4.350 0.003 0.000 0.263 405 T C 1.817 176.493 174.700 -0.040 0.000 1.040 405 T CA 1.480 63.574 62.100 -0.011 0.000 1.147 405 T CB -0.166 68.692 68.868 -0.018 0.000 0.865 405 T HN -0.039 nan 8.240 nan 0.000 0.426 406 V N 1.220 121.093 119.914 -0.070 0.000 2.244 406 V HA -0.003 4.119 4.120 0.003 0.000 0.244 406 V C 1.452 177.471 176.094 -0.125 0.000 1.042 406 V CA 1.073 63.314 62.300 -0.098 0.000 1.006 406 V CB -0.510 31.241 31.823 -0.119 0.000 0.641 406 V HN 0.437 nan 8.190 nan 0.000 0.446 407 I N 1.580 122.023 120.570 -0.210 0.000 2.455 407 I HA 0.068 4.240 4.170 0.003 0.000 0.303 407 I C 0.519 176.583 176.117 -0.087 0.000 1.180 407 I CA 0.626 61.803 61.300 -0.204 0.000 1.469 407 I CB -1.160 36.588 38.000 -0.420 0.000 1.480 407 I HN 0.361 nan 8.210 nan 0.000 0.669 408 K N 0.000 120.366 120.400 -0.056 0.000 2.780 408 K HA 0.000 4.322 4.320 0.003 0.000 0.191 408 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 408 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543