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 1xod_1_A DATA FIRST_RESID 10 DATA SEQUENCE SYARVRAVVM TRDDSSGGWL QLGGGGLSSV TVSKTXXXXX XXXTEFLVHG DATA SEQUENCE ERLRDKTVVL ECVLRRDLVY NKVTPTFHHW RIGDKKFGLT FQSPADARAF DATA SEQUENCE DRGIRRAIED LSQG 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.503 174.600 -0.162 0.000 1.055 10 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 10 S CB 0.000 63.203 63.200 0.005 0.000 0.593 11 Y N 0.915 121.204 120.300 -0.019 0.000 2.395 11 Y HA 0.566 5.116 4.550 0.000 0.000 0.293 11 Y C 1.400 177.267 175.900 -0.054 0.000 1.123 11 Y CA 1.216 59.289 58.100 -0.045 0.000 1.227 11 Y CB 0.063 38.478 38.460 -0.075 0.000 1.012 11 Y HN 1.096 nan 8.280 nan 0.000 0.552 12 A N -0.155 122.739 122.820 0.123 0.000 2.594 12 A HA 0.711 5.031 4.320 0.000 0.000 0.296 12 A C -1.232 176.442 177.584 0.151 0.000 1.061 12 A CA -0.859 51.240 52.037 0.104 0.000 0.689 12 A CB 1.401 20.440 19.000 0.064 0.000 1.280 12 A HN 0.110 nan 8.150 nan 0.000 0.406 13 R N 0.689 121.285 120.500 0.160 0.000 2.510 13 R HA 0.646 4.986 4.340 0.000 0.000 0.287 13 R C -1.565 174.842 176.300 0.179 0.000 1.084 13 R CA -0.336 55.868 56.100 0.175 0.000 0.934 13 R CB 1.857 32.228 30.300 0.119 0.000 1.201 13 R HN 1.511 nan 8.270 nan 0.000 0.431 14 V N 0.522 120.566 119.914 0.218 0.000 3.078 14 V HA 0.675 4.795 4.120 0.000 0.000 0.311 14 V C -0.805 175.373 176.094 0.140 0.000 1.138 14 V CA -1.272 61.143 62.300 0.191 0.000 1.007 14 V CB 2.192 34.181 31.823 0.277 0.000 1.045 14 V HN 0.736 nan 8.190 nan 0.000 0.432 15 R N 1.627 122.190 120.500 0.105 0.000 2.229 15 R HA 0.858 5.198 4.340 0.000 0.000 0.332 15 R C -0.241 176.084 176.300 0.041 0.000 0.989 15 R CA 0.159 56.296 56.100 0.062 0.000 0.842 15 R CB 1.545 31.874 30.300 0.049 0.000 1.119 15 R HN 1.192 nan 8.270 nan 0.000 0.456 16 A N 2.350 125.160 122.820 -0.016 0.000 2.569 16 A HA 0.586 4.907 4.320 0.000 0.000 0.290 16 A C -1.117 176.396 177.584 -0.119 0.000 1.136 16 A CA -0.676 51.297 52.037 -0.107 0.000 0.710 16 A CB 1.632 20.460 19.000 -0.287 0.000 1.303 16 A HN 0.379 nan 8.150 nan 0.000 0.413 17 V N 1.359 121.180 119.914 -0.156 0.000 2.364 17 V HA 0.333 4.454 4.120 0.000 0.000 0.272 17 V C 0.109 176.126 176.094 -0.129 0.000 1.036 17 V CA -0.506 61.727 62.300 -0.112 0.000 0.880 17 V CB 1.038 32.808 31.823 -0.089 0.000 0.991 17 V HN 0.603 nan 8.190 nan 0.000 0.460 18 V N 6.893 126.760 119.914 -0.077 0.000 2.637 18 V HA 0.257 4.377 4.120 0.000 0.000 0.296 18 V C 0.398 176.487 176.094 -0.008 0.000 1.046 18 V CA 0.052 62.326 62.300 -0.044 0.000 1.066 18 V CB 0.966 32.788 31.823 -0.001 0.000 0.968 18 V HN 0.712 nan 8.190 nan 0.000 0.483 19 M N 3.832 123.451 119.600 0.031 0.000 2.664 19 M HA 0.663 5.143 4.480 0.000 0.000 0.314 19 M C -0.262 176.191 176.300 0.256 0.000 1.200 19 M CA -0.390 54.996 55.300 0.143 0.000 0.916 19 M CB 2.009 34.719 32.600 0.183 0.000 1.717 19 M HN 0.714 nan 8.290 nan 0.000 0.470 20 T N -0.014 114.709 114.554 0.282 0.000 2.894 20 T HA 0.561 4.912 4.350 0.000 0.000 0.309 20 T C -0.182 174.417 174.700 -0.168 0.000 1.208 20 T CA -1.071 61.085 62.100 0.094 0.000 1.016 20 T CB 2.101 70.936 68.868 -0.054 0.000 1.192 20 T HN 0.403 nan 8.240 nan 0.000 0.491 21 R N 2.114 122.203 120.500 -0.685 0.000 2.679 21 R HA 0.278 4.618 4.340 0.000 0.000 0.268 21 R C 0.155 176.195 176.300 -0.433 0.000 1.044 21 R CA 0.022 55.595 56.100 -0.878 0.000 1.105 21 R CB 0.346 30.092 30.300 -0.923 0.000 0.989 21 R HN 0.883 nan 8.270 nan 0.000 0.447 22 D N -0.157 120.025 120.400 -0.363 0.000 2.541 22 D HA 0.011 4.651 4.640 0.000 0.000 0.276 22 D C 0.388 176.564 176.300 -0.207 0.000 1.190 22 D CA -0.411 53.457 54.000 -0.220 0.000 1.095 22 D CB 0.016 40.727 40.800 -0.149 0.000 1.173 22 D HN 0.419 nan 8.370 nan 0.000 0.604 23 D N -1.427 118.886 120.400 -0.145 0.000 2.328 23 D HA 0.029 4.669 4.640 0.000 0.000 0.221 23 D C 0.468 176.702 176.300 -0.109 0.000 1.072 23 D CA -0.224 53.702 54.000 -0.122 0.000 0.850 23 D CB -0.547 40.198 40.800 -0.092 0.000 0.922 23 D HN 0.301 nan 8.370 nan 0.000 0.516 24 S N -0.110 115.520 115.700 -0.117 0.000 2.634 24 S HA 0.202 4.672 4.470 0.000 0.000 0.261 24 S C 1.541 176.076 174.600 -0.109 0.000 1.271 24 S CA 0.022 58.166 58.200 -0.095 0.000 0.985 24 S CB 1.333 64.486 63.200 -0.079 0.000 0.968 24 S HN 0.169 nan 8.310 nan 0.000 0.568 25 S N -0.149 115.505 115.700 -0.076 0.000 2.402 25 S HA 0.149 4.620 4.470 0.000 0.000 0.229 25 S C 1.312 175.863 174.600 -0.081 0.000 1.021 25 S CA 0.602 58.761 58.200 -0.069 0.000 0.974 25 S CB -0.769 62.409 63.200 -0.036 0.000 0.800 25 S HN 1.323 nan 8.310 nan 0.000 0.484 26 G N 0.018 108.776 108.800 -0.070 0.000 4.162 26 G HA2 0.519 4.479 3.960 0.000 0.000 0.252 26 G HA3 0.519 4.479 3.960 0.000 0.000 0.252 26 G C 0.240 175.121 174.900 -0.031 0.000 1.064 26 G CA 0.022 45.097 45.100 -0.042 0.000 0.850 26 G HN 0.701 nan 8.290 nan 0.000 0.454 27 G N -0.490 108.247 108.800 -0.104 0.000 2.504 27 G HA2 0.499 4.459 3.960 0.000 0.000 0.288 27 G HA3 0.499 4.459 3.960 0.000 0.000 0.288 27 G C -1.136 173.633 174.900 -0.220 0.000 1.182 27 G CA -0.727 44.353 45.100 -0.033 0.000 0.894 27 G HN 0.118 nan 8.290 nan 0.000 0.521 28 W N -0.308 120.923 121.300 -0.114 0.000 2.819 28 W HA 0.648 5.308 4.660 0.000 0.000 0.337 28 W C -0.385 176.044 176.519 -0.150 0.000 1.077 28 W CA -0.619 56.648 57.345 -0.131 0.000 1.226 28 W CB 1.873 31.239 29.460 -0.157 0.000 1.419 28 W HN 0.230 nan 8.180 nan 0.000 0.502 29 L N 1.556 122.834 121.223 0.091 0.000 2.303 29 L HA 0.462 4.802 4.340 0.000 0.000 0.266 29 L C 0.089 176.980 176.870 0.036 0.000 1.011 29 L CA -1.419 53.433 54.840 0.021 0.000 0.818 29 L CB 1.617 43.662 42.059 -0.023 0.000 1.326 29 L HN 0.303 nan 8.230 nan 0.000 0.435 30 Q N 1.712 121.509 119.800 -0.004 0.000 2.297 30 Q HA 0.232 4.572 4.340 0.000 0.000 0.267 30 Q C -0.465 175.533 176.000 -0.003 0.000 1.006 30 Q CA -0.146 55.652 55.803 -0.009 0.000 0.896 30 Q CB 1.209 29.931 28.738 -0.027 0.000 1.186 30 Q HN 0.376 nan 8.270 nan 0.000 0.392 31 L N 2.432 123.659 121.223 0.006 0.000 2.513 31 L HA 0.061 4.401 4.340 0.000 0.000 0.272 31 L C 0.990 177.856 176.870 -0.007 0.000 1.187 31 L CA 1.005 55.846 54.840 0.002 0.000 0.895 31 L CB 0.011 42.078 42.059 0.013 0.000 1.147 31 L HN 1.015 nan 8.230 nan 0.000 0.483 32 G N 2.999 111.792 108.800 -0.012 0.000 2.168 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 32 G C 0.938 175.830 174.900 -0.013 0.000 0.997 32 G CA 0.404 45.497 45.100 -0.012 0.000 0.708 32 G HN 1.875 nan 8.290 nan 0.000 0.520 33 G N -2.223 106.568 108.800 -0.016 0.000 2.175 33 G HA2 0.383 4.343 3.960 0.000 0.000 0.244 33 G HA3 0.383 4.343 3.960 0.000 0.000 0.244 33 G C 1.438 176.328 174.900 -0.017 0.000 0.982 33 G CA 0.517 45.607 45.100 -0.017 0.000 0.641 33 G HN 2.902 nan 8.290 nan 0.000 0.527 34 G N -0.879 107.911 108.800 -0.017 0.000 2.499 34 G HA2 0.481 4.441 3.960 0.000 0.000 0.232 34 G HA3 0.481 4.441 3.960 0.000 0.000 0.232 34 G C 1.158 176.048 174.900 -0.017 0.000 1.251 34 G CA 1.466 46.553 45.100 -0.021 0.000 0.917 34 G HN 2.735 nan 8.290 nan 0.000 0.580 35 G N -1.956 106.833 108.800 -0.018 0.000 2.758 35 G HA2 0.251 4.211 3.960 0.000 0.000 0.686 35 G HA3 0.251 4.211 3.960 0.000 0.000 0.686 35 G C -0.098 174.791 174.900 -0.018 0.000 1.389 35 G CA 0.069 45.160 45.100 -0.014 0.000 0.845 35 G HN 1.546 nan 8.290 nan 0.000 0.572 36 L N 0.536 121.752 121.223 -0.012 0.000 2.395 36 L HA 0.600 4.940 4.340 0.000 0.000 0.269 36 L C 0.874 177.738 176.870 -0.010 0.000 1.133 36 L CA -0.460 54.372 54.840 -0.013 0.000 0.812 36 L CB 1.478 43.536 42.059 -0.002 0.000 1.125 36 L HN 0.611 nan 8.230 nan 0.000 0.452 37 S N 0.376 116.068 115.700 -0.015 0.000 2.536 37 S HA 0.283 4.753 4.470 0.000 0.000 0.298 37 S C -0.496 174.108 174.600 0.007 0.000 1.083 37 S CA -0.545 57.648 58.200 -0.011 0.000 0.995 37 S CB 1.943 65.128 63.200 -0.026 0.000 1.058 37 S HN 0.581 nan 8.310 nan 0.000 0.488 38 S N 2.103 117.815 115.700 0.020 0.000 2.448 38 S HA 0.415 4.885 4.470 0.000 0.000 0.279 38 S C -0.611 174.028 174.600 0.064 0.000 1.195 38 S CA -0.477 57.754 58.200 0.053 0.000 1.051 38 S CB -0.324 62.915 63.200 0.064 0.000 0.948 38 S HN 0.460 nan 8.310 nan 0.000 0.493 39 V N 5.371 125.350 119.914 0.108 0.000 2.384 39 V HA 0.508 4.628 4.120 0.000 0.000 0.287 39 V C 0.437 176.686 176.094 0.258 0.000 1.020 39 V CA -0.687 61.713 62.300 0.165 0.000 0.850 39 V CB 1.500 33.415 31.823 0.153 0.000 0.987 39 V HN 0.848 nan 8.190 nan 0.000 0.436 40 T N 4.482 119.196 114.554 0.265 0.000 2.829 40 T HA 0.663 5.013 4.350 0.000 0.000 0.280 40 T C -0.889 173.957 174.700 0.242 0.000 0.999 40 T CA -0.351 61.894 62.100 0.243 0.000 0.983 40 T CB 1.491 70.480 68.868 0.202 0.000 0.968 40 T HN 0.355 nan 8.240 nan 0.000 0.446 41 V N 5.349 125.371 119.914 0.181 0.000 2.370 41 V HA 0.719 4.839 4.120 0.000 0.000 0.283 41 V C 0.135 176.374 176.094 0.240 0.000 1.023 41 V CA -0.594 61.783 62.300 0.127 0.000 0.857 41 V CB 1.045 32.824 31.823 -0.073 0.000 0.985 41 V HN 1.068 nan 8.190 nan 0.000 0.443 42 S N 3.051 118.896 115.700 0.242 0.000 2.618 42 S HA 0.937 5.408 4.470 0.000 0.000 0.277 42 S C -0.564 174.153 174.600 0.195 0.000 1.138 42 S CA -0.588 57.726 58.200 0.190 0.000 0.844 42 S CB 2.082 65.311 63.200 0.047 0.000 1.127 42 S HN 0.963 nan 8.310 nan 0.000 0.474 43 K N -0.421 120.010 120.400 0.052 0.000 2.235 43 K HA 0.906 5.226 4.320 0.000 0.000 0.266 43 K C 0.146 176.607 176.600 -0.232 0.000 0.980 43 K CA -0.010 56.146 56.287 -0.218 0.000 0.849 43 K CB 0.292 32.668 32.500 -0.208 0.000 1.098 43 K HN 1.893 nan 8.250 nan 0.000 0.445 54 E N 1.650 121.686 120.200 -0.273 0.000 2.256 54 E HA 0.799 5.149 4.350 0.000 0.000 0.267 54 E C -1.467 174.896 176.600 -0.395 0.000 0.892 54 E CA -0.849 55.458 56.400 -0.155 0.000 0.775 54 E CB 1.263 30.931 29.700 -0.053 0.000 1.207 54 E HN 0.436 nan 8.360 nan 0.000 0.420 55 F N 3.799 123.758 119.950 0.016 0.000 2.427 55 F HA 0.436 4.963 4.527 0.000 0.000 0.348 55 F C -0.642 175.158 175.800 -0.001 0.000 1.125 55 F CA -0.804 57.202 58.000 0.010 0.000 0.989 55 F CB 1.244 40.213 39.000 -0.052 0.000 1.165 55 F HN 0.269 nan 8.300 nan 0.000 0.442 56 L N 4.290 125.594 121.223 0.134 0.000 2.365 56 L HA 0.802 5.142 4.340 0.000 0.000 0.273 56 L C -1.302 175.641 176.870 0.122 0.000 1.000 56 L CA -0.715 54.189 54.840 0.107 0.000 0.819 56 L CB 2.019 44.125 42.059 0.079 0.000 1.284 56 L HN 0.315 nan 8.230 nan 0.000 0.418 57 V N 4.215 124.205 119.914 0.127 0.000 2.350 57 V HA 0.397 4.517 4.120 0.000 0.000 0.276 57 V C -0.914 175.332 176.094 0.254 0.000 1.028 57 V CA -0.495 61.923 62.300 0.196 0.000 0.860 57 V CB 0.848 32.810 31.823 0.231 0.000 0.990 57 V HN 0.853 nan 8.190 nan 0.000 0.453 58 H N 3.071 122.237 119.070 0.160 0.000 2.609 58 H HA 0.721 5.277 4.556 0.000 0.000 0.344 58 H C -0.037 175.378 175.328 0.146 0.000 1.040 58 H CA -0.107 56.020 56.048 0.131 0.000 1.216 58 H CB 1.817 31.637 29.762 0.097 0.000 1.529 58 H HN 0.782 nan 8.280 nan 0.000 0.519 59 G N 3.884 112.492 108.800 -0.321 0.000 2.557 59 G HA2 0.366 4.326 3.960 0.000 0.000 0.310 59 G HA3 0.366 4.326 3.960 0.000 0.000 0.310 59 G C -1.262 173.429 174.900 -0.347 0.000 1.328 59 G CA -0.710 44.261 45.100 -0.215 0.000 0.945 59 G HN 0.662 nan 8.290 nan 0.000 0.494 60 E N 2.224 122.279 120.200 -0.242 0.000 2.155 60 E HA 0.318 4.668 4.350 0.000 0.000 0.264 60 E C 0.065 176.640 176.600 -0.042 0.000 0.886 60 E CA -0.834 55.486 56.400 -0.133 0.000 0.752 60 E CB 1.363 31.041 29.700 -0.037 0.000 1.133 60 E HN 0.476 nan 8.360 nan 0.000 0.414 61 R N 4.392 124.876 120.500 -0.026 0.000 2.522 61 R HA 0.041 4.381 4.340 0.000 0.000 0.284 61 R C 1.157 177.459 176.300 0.004 0.000 1.032 61 R CA 0.082 56.177 56.100 -0.009 0.000 1.049 61 R CB 0.475 30.772 30.300 -0.005 0.000 0.956 61 R HN 0.726 nan 8.270 nan 0.000 0.422 62 L N 4.828 126.055 121.223 0.006 0.000 2.083 62 L HA -0.199 4.142 4.340 0.000 0.000 0.209 62 L C 2.459 179.337 176.870 0.013 0.000 1.083 62 L CA 1.701 56.549 54.840 0.013 0.000 0.752 62 L CB -0.436 41.631 42.059 0.013 0.000 0.899 62 L HN 0.722 nan 8.230 nan 0.000 0.433 63 R N 0.367 120.873 120.500 0.009 0.000 2.148 63 R HA -0.130 4.211 4.340 0.000 0.000 0.227 63 R C 0.865 177.172 176.300 0.011 0.000 1.103 63 R CA 1.696 57.801 56.100 0.009 0.000 0.983 63 R CB -0.288 30.015 30.300 0.005 0.000 0.874 63 R HN 0.470 nan 8.270 nan 0.000 0.451 64 D N -1.205 119.202 120.400 0.012 0.000 2.530 64 D HA 0.045 4.685 4.640 0.000 0.000 0.253 64 D C -0.285 176.027 176.300 0.021 0.000 1.338 64 D CA -0.442 53.567 54.000 0.015 0.000 0.806 64 D CB 0.276 41.083 40.800 0.012 0.000 1.160 64 D HN 0.029 nan 8.370 nan 0.000 0.514 65 K N 0.138 120.552 120.400 0.023 0.000 3.209 65 K HA -0.130 4.191 4.320 0.000 0.000 0.289 65 K C -0.217 176.404 176.600 0.036 0.000 1.191 65 K CA 0.775 57.082 56.287 0.033 0.000 0.851 65 K CB -3.151 29.374 32.500 0.041 0.000 1.242 65 K HN 0.350 nan 8.250 nan 0.000 0.480 66 T N 1.362 115.930 114.554 0.024 0.000 2.888 66 T HA 0.225 4.576 4.350 0.000 0.000 0.301 66 T C 0.675 175.383 174.700 0.014 0.000 1.001 66 T CA -0.336 61.779 62.100 0.025 0.000 1.147 66 T CB 1.094 69.973 68.868 0.017 0.000 0.931 66 T HN -0.008 nan 8.240 nan 0.000 0.541 67 V N 5.673 125.606 119.914 0.032 0.000 2.439 67 V HA 0.093 4.214 4.120 0.000 0.000 0.271 67 V C 1.280 177.380 176.094 0.010 0.000 1.040 67 V CA 0.041 62.344 62.300 0.005 0.000 1.002 67 V CB 0.635 32.524 31.823 0.111 0.000 1.000 67 V HN 0.884 nan 8.190 nan 0.000 0.477 68 V N 3.040 122.943 119.914 -0.019 0.000 3.528 68 V HA 0.492 4.612 4.120 0.000 0.000 0.294 68 V C -0.048 176.079 176.094 0.055 0.000 1.404 68 V CA 0.069 62.380 62.300 0.019 0.000 1.065 68 V CB 0.807 32.635 31.823 0.008 0.000 0.904 68 V HN 0.516 nan 8.190 nan 0.000 0.435 69 L N 0.941 122.190 121.223 0.043 0.000 2.505 69 L HA 0.762 5.103 4.340 0.000 0.000 0.266 69 L C -1.151 175.790 176.870 0.118 0.000 0.954 69 L CA -0.353 54.561 54.840 0.123 0.000 0.852 69 L CB 1.894 44.033 42.059 0.133 0.000 1.282 69 L HN 0.143 nan 8.230 nan 0.000 0.403 70 E N 4.194 124.496 120.200 0.170 0.000 2.768 70 E HA 0.396 4.746 4.350 0.000 0.000 0.290 70 E C -1.830 174.839 176.600 0.115 0.000 1.100 70 E CA -0.415 56.092 56.400 0.179 0.000 0.768 70 E CB 0.859 30.675 29.700 0.194 0.000 1.501 70 E HN 0.839 nan 8.360 nan 0.000 0.384 71 C N 4.988 124.303 119.300 0.027 0.000 2.316 71 C HA 0.699 5.159 4.460 0.000 0.000 0.324 71 C C -0.110 174.886 174.990 0.010 0.000 1.226 71 C CA -0.273 58.664 59.018 -0.135 0.000 1.450 71 C CB -0.212 27.209 27.740 -0.532 0.000 2.123 71 C HN 0.700 nan 8.230 nan 0.000 0.454 72 V N 8.167 128.116 119.914 0.058 0.000 2.455 72 V HA 0.205 4.325 4.120 0.000 0.000 0.273 72 V C 0.552 176.699 176.094 0.088 0.000 1.045 72 V CA 0.063 62.415 62.300 0.087 0.000 0.976 72 V CB 0.868 32.749 31.823 0.097 0.000 0.993 72 V HN 0.774 nan 8.190 nan 0.000 0.475 73 L N 5.904 127.177 121.223 0.082 0.000 2.439 73 L HA 0.411 4.751 4.340 0.000 0.000 0.269 73 L C 0.547 177.443 176.870 0.045 0.000 1.179 73 L CA -0.028 54.835 54.840 0.039 0.000 0.828 73 L CB 0.550 42.586 42.059 -0.039 0.000 1.106 73 L HN 0.581 nan 8.230 nan 0.000 0.467 74 R N 1.042 121.560 120.500 0.031 0.000 2.795 74 R HA 0.395 4.735 4.340 0.000 0.000 0.275 74 R C 0.671 176.959 176.300 -0.021 0.000 0.981 74 R CA -0.889 55.223 56.100 0.021 0.000 0.917 74 R CB 1.650 31.989 30.300 0.066 0.000 1.202 74 R HN 0.646 nan 8.270 nan 0.000 0.469 75 R N 0.939 121.415 120.500 -0.041 0.000 2.152 75 R HA -0.106 4.234 4.340 0.000 0.000 0.232 75 R C 0.842 177.124 176.300 -0.030 0.000 1.117 75 R CA 1.782 57.843 56.100 -0.066 0.000 0.981 75 R CB -0.032 30.230 30.300 -0.064 0.000 0.870 75 R HN 0.727 nan 8.270 nan 0.000 0.451 76 D N 1.207 121.612 120.400 0.009 0.000 2.336 76 D HA -0.017 4.623 4.640 0.000 0.000 0.228 76 D C 0.489 176.831 176.300 0.070 0.000 1.120 76 D CA -0.298 53.721 54.000 0.032 0.000 0.839 76 D CB -0.400 40.423 40.800 0.040 0.000 0.932 76 D HN 0.081 nan 8.370 nan 0.000 0.509 77 L N -1.126 120.146 121.223 0.082 0.000 2.467 77 L HA 0.358 4.698 4.340 0.000 0.000 0.270 77 L C -0.223 176.748 176.870 0.168 0.000 1.205 77 L CA -0.746 54.190 54.840 0.161 0.000 0.828 77 L CB 0.693 42.871 42.059 0.198 0.000 1.101 77 L HN -0.215 nan 8.230 nan 0.000 0.479 78 V N 3.194 123.247 119.914 0.232 0.000 2.435 78 V HA 0.381 4.501 4.120 0.000 0.000 0.290 78 V C -0.818 175.465 176.094 0.316 0.000 1.030 78 V CA -0.305 62.127 62.300 0.219 0.000 0.881 78 V CB 0.895 32.829 31.823 0.186 0.000 0.983 78 V HN 0.761 nan 8.190 nan 0.000 0.445 79 Y N 4.120 124.485 120.300 0.109 0.000 2.361 79 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 79 Y C -0.346 175.527 175.900 -0.046 0.000 0.965 79 Y CA -0.772 57.383 58.100 0.092 0.000 1.091 79 Y CB 1.842 40.306 38.460 0.005 0.000 1.182 79 Y HN 0.696 nan 8.280 nan 0.000 0.450 80 N N 4.985 123.452 118.700 -0.389 0.000 2.483 80 N HA 0.292 5.032 4.740 0.000 0.000 0.267 80 N C -1.470 173.698 175.510 -0.569 0.000 0.998 80 N CA -0.822 51.963 53.050 -0.442 0.000 0.918 80 N CB 1.278 39.355 38.487 -0.683 0.000 1.215 80 N HN 0.424 nan 8.380 nan 0.000 0.500 81 K N 2.081 122.283 120.400 -0.331 0.000 2.187 81 K HA 0.143 4.463 4.320 0.000 0.000 0.242 81 K C 0.650 177.183 176.600 -0.113 0.000 1.179 81 K CA -0.155 55.960 56.287 -0.288 0.000 1.097 81 K CB 0.393 32.722 32.500 -0.285 0.000 1.634 81 K HN 0.303 nan 8.250 nan 0.000 0.335 82 V N 0.798 120.601 119.914 -0.185 0.000 2.295 82 V HA -0.190 3.931 4.120 0.000 0.000 0.246 82 V C 1.342 177.491 176.094 0.091 0.000 1.049 82 V CA 1.927 64.192 62.300 -0.057 0.000 1.024 82 V CB -0.450 31.344 31.823 -0.048 0.000 0.648 82 V HN 0.826 nan 8.190 nan 0.000 0.447 83 T N -4.439 110.212 114.554 0.161 0.000 2.838 83 T HA 0.425 4.775 4.350 0.000 0.000 0.292 83 T C -2.611 172.210 174.700 0.202 0.000 1.113 83 T CA -1.586 60.617 62.100 0.172 0.000 1.008 83 T CB 1.743 70.723 68.868 0.187 0.000 1.259 83 T HN -0.048 nan 8.240 nan 0.000 0.520 84 P HA 0.097 nan 4.420 nan 0.000 0.234 84 P C 0.906 178.251 177.300 0.076 0.000 1.167 84 P CA 0.810 63.988 63.100 0.130 0.000 0.763 84 P CB -0.064 31.683 31.700 0.078 0.000 0.835 85 T N -6.293 108.336 114.554 0.126 0.000 3.170 85 T HA 0.291 4.641 4.350 0.000 0.000 0.288 85 T C -0.373 174.508 174.700 0.303 0.000 0.992 85 T CA -0.374 61.836 62.100 0.184 0.000 0.909 85 T CB -0.560 68.396 68.868 0.147 0.000 1.133 85 T HN -0.123 nan 8.240 nan 0.000 0.530 86 F N 2.453 122.439 119.950 0.059 0.000 2.671 86 F HA 0.558 5.085 4.527 0.001 0.000 0.332 86 F C -1.254 174.601 175.800 0.093 0.000 1.189 86 F CA -1.572 56.415 58.000 -0.022 0.000 0.988 86 F CB 1.009 39.962 39.000 -0.078 0.000 1.258 86 F HN 0.219 nan 8.300 nan 0.000 0.471 87 H N 4.063 122.891 119.070 -0.403 0.000 2.622 87 H HA 0.573 5.130 4.556 0.001 0.000 0.363 87 H C -1.042 173.808 175.328 -0.796 0.000 1.151 87 H CA -1.061 54.646 56.048 -0.570 0.000 1.184 87 H CB 1.956 31.699 29.762 -0.031 0.000 1.643 87 H HN 0.728 nan 8.280 nan 0.000 0.531 88 H N -0.355 118.298 119.070 -0.694 0.000 2.928 88 H HA 0.527 5.083 4.556 0.000 0.000 0.371 88 H C -1.459 173.760 175.328 -0.181 0.000 1.186 88 H CA -1.266 54.449 56.048 -0.556 0.000 1.134 88 H CB 1.243 30.438 29.762 -0.945 0.000 1.824 88 H HN 0.779 nan 8.280 nan 0.000 0.554 89 W N 0.528 121.894 121.300 0.109 0.000 3.062 89 W HA 0.788 5.448 4.660 0.000 0.000 0.336 89 W C -1.556 175.181 176.519 0.363 0.000 1.224 89 W CA -1.400 56.047 57.345 0.171 0.000 1.159 89 W CB 1.701 31.268 29.460 0.178 0.000 1.454 89 W HN 0.857 nan 8.180 nan 0.000 0.569 90 R N 1.982 122.786 120.500 0.507 0.000 2.564 90 R HA 0.664 5.004 4.340 0.000 0.000 0.284 90 R C -1.993 174.533 176.300 0.378 0.000 1.031 90 R CA -0.670 55.641 56.100 0.353 0.000 0.904 90 R CB 1.638 32.075 30.300 0.229 0.000 1.199 90 R HN 0.761 nan 8.270 nan 0.000 0.443 91 I N 5.186 125.977 120.570 0.370 0.000 2.439 91 I HA 0.401 4.571 4.170 0.000 0.000 0.283 91 I C 0.887 177.126 176.117 0.203 0.000 1.023 91 I CA -0.044 61.430 61.300 0.291 0.000 1.100 91 I CB 1.790 39.995 38.000 0.341 0.000 1.238 91 I HN 1.044 nan 8.210 nan 0.000 0.445 92 G N 4.415 113.300 108.800 0.142 0.000 2.574 92 G HA2 -0.411 3.549 3.960 0.000 0.000 0.301 92 G HA3 -0.411 3.549 3.960 0.000 0.000 0.301 92 G C 0.453 175.398 174.900 0.075 0.000 1.166 92 G CA 0.718 45.876 45.100 0.096 0.000 0.971 92 G HN 0.690 nan 8.290 nan 0.000 0.542 93 D N 1.010 121.438 120.400 0.046 0.000 2.440 93 D HA 0.484 5.124 4.640 0.000 0.000 0.216 93 D C 0.772 177.046 176.300 -0.043 0.000 1.150 93 D CA 0.884 54.885 54.000 0.003 0.000 0.832 93 D CB 0.048 40.839 40.800 -0.015 0.000 0.992 93 D HN 0.407 nan 8.370 nan 0.000 0.502 94 K N 1.193 121.584 120.400 -0.015 0.000 2.258 94 K HA 0.483 4.803 4.320 0.000 0.000 0.284 94 K C -0.437 175.994 176.600 -0.282 0.000 1.051 94 K CA -0.129 56.067 56.287 -0.152 0.000 0.923 94 K CB 1.507 34.005 32.500 -0.002 0.000 1.046 94 K HN 0.287 nan 8.250 nan 0.000 0.474 95 K N 2.872 122.918 120.400 -0.589 0.000 2.345 95 K HA 0.520 4.841 4.320 0.000 0.000 0.255 95 K C -0.801 175.345 176.600 -0.757 0.000 0.934 95 K CA -0.570 55.451 56.287 -0.444 0.000 0.801 95 K CB 1.212 33.559 32.500 -0.255 0.000 1.137 95 K HN 0.272 nan 8.250 nan 0.000 0.424 96 F N 0.000 119.750 119.950 -0.334 0.000 2.588 96 F HA 0.719 5.246 4.527 0.000 0.000 0.314 96 F C 0.538 175.847 175.800 -0.818 0.000 1.069 96 F CA -0.772 56.847 58.000 -0.635 0.000 0.931 96 F CB 2.691 40.962 39.000 -1.215 0.000 1.260 96 F HN 0.613 nan 8.300 nan 0.000 0.465 97 G N 0.982 109.534 108.800 -0.412 0.000 2.660 97 G HA2 0.740 4.700 3.960 0.000 0.000 0.290 97 G HA3 0.740 4.700 3.960 0.000 0.000 0.290 97 G C -2.348 172.413 174.900 -0.232 0.000 1.432 97 G CA -0.828 44.000 45.100 -0.454 0.000 0.807 97 G HN 0.592 nan 8.290 nan 0.000 0.485 98 L N 0.212 121.288 121.223 -0.246 0.000 2.431 98 L HA 0.530 4.871 4.340 0.000 0.000 0.266 98 L C -0.368 176.243 176.870 -0.431 0.000 0.978 98 L CA -0.801 53.767 54.840 -0.452 0.000 0.822 98 L CB 2.819 44.294 42.059 -0.973 0.000 1.310 98 L HN 0.477 nan 8.230 nan 0.000 0.409 99 T N 2.266 116.617 114.554 -0.338 0.000 2.744 99 T HA 0.533 4.883 4.350 0.000 0.000 0.291 99 T C -0.371 174.116 174.700 -0.354 0.000 0.957 99 T CA -0.167 61.796 62.100 -0.228 0.000 1.002 99 T CB 0.198 68.989 68.868 -0.129 0.000 0.919 99 T HN 0.073 nan 8.240 nan 0.000 0.468 100 F N 1.394 121.301 119.950 -0.071 0.000 2.378 100 F HA 0.292 4.820 4.527 0.000 0.000 0.325 100 F C 1.899 177.673 175.800 -0.044 0.000 1.097 100 F CA -0.644 57.307 58.000 -0.081 0.000 1.079 100 F CB 0.918 39.844 39.000 -0.123 0.000 1.240 100 F HN 0.528 nan 8.300 nan 0.000 0.519 101 Q N 0.282 120.183 119.800 0.169 0.000 2.435 101 Q HA 0.063 4.403 4.340 0.000 0.000 0.207 101 Q C -0.197 175.854 176.000 0.085 0.000 0.956 101 Q CA 0.583 56.442 55.803 0.093 0.000 0.917 101 Q CB 0.191 28.970 28.738 0.069 0.000 0.997 101 Q HN 0.664 nan 8.270 nan 0.000 0.497 102 S N -2.345 113.415 115.700 0.101 0.000 2.552 102 S HA 0.282 4.753 4.470 0.000 0.000 0.272 102 S C -2.720 171.890 174.600 0.017 0.000 1.150 102 S CA -1.273 56.958 58.200 0.052 0.000 0.849 102 S CB 1.677 64.898 63.200 0.035 0.000 1.113 102 S HN -0.292 nan 8.310 nan 0.000 0.458 103 P HA -0.013 nan 4.420 nan 0.000 0.218 103 P C 1.624 178.883 177.300 -0.069 0.000 1.148 103 P CA 2.018 65.098 63.100 -0.034 0.000 0.822 103 P CB -0.157 31.543 31.700 -0.001 0.000 0.784 104 A N -0.061 122.736 122.820 -0.039 0.000 1.902 104 A HA -0.235 4.086 4.320 0.000 0.000 0.217 104 A C 2.018 179.562 177.584 -0.068 0.000 1.181 104 A CA 2.157 54.172 52.037 -0.038 0.000 0.623 104 A CB -1.455 17.538 19.000 -0.011 0.000 0.818 104 A HN 0.087 nan 8.150 nan 0.000 0.443 105 D N -0.059 120.299 120.400 -0.070 0.000 2.117 105 D HA -0.040 4.601 4.640 0.000 0.000 0.197 105 D C 2.245 178.320 176.300 -0.374 0.000 0.987 105 D CA 1.524 55.477 54.000 -0.079 0.000 0.829 105 D CB -0.413 40.425 40.800 0.063 0.000 0.961 105 D HN 0.414 nan 8.370 nan 0.000 0.460 106 A N 0.624 122.996 122.820 -0.746 0.000 1.902 106 A HA -0.198 4.122 4.320 0.000 0.000 0.217 106 A C 2.192 179.544 177.584 -0.387 0.000 1.181 106 A CA 1.779 52.998 52.037 -1.363 0.000 0.623 106 A CB -0.503 17.837 19.000 -1.101 0.000 0.818 106 A HN 0.143 nan 8.150 nan 0.000 0.443 107 R N -0.429 119.967 120.500 -0.174 0.000 2.081 107 R HA -0.061 4.279 4.340 0.000 0.000 0.235 107 R C 2.256 178.530 176.300 -0.044 0.000 1.131 107 R CA 1.488 57.559 56.100 -0.049 0.000 0.960 107 R CB -0.414 29.862 30.300 -0.040 0.000 0.856 107 R HN 0.427 nan 8.270 nan 0.000 0.436 108 A N -0.016 122.777 122.820 -0.044 0.000 1.930 108 A HA -0.164 4.156 4.320 0.000 0.000 0.217 108 A C 1.986 179.583 177.584 0.021 0.000 1.175 108 A CA 1.194 53.228 52.037 -0.006 0.000 0.627 108 A CB -0.713 18.300 19.000 0.022 0.000 0.815 108 A HN 0.525 nan 8.150 nan 0.000 0.443 109 F N 1.064 120.956 119.950 -0.096 0.000 2.113 109 F HA -0.127 4.401 4.527 0.001 0.000 0.297 109 F C 1.941 177.709 175.800 -0.053 0.000 1.103 109 F CA 1.990 59.985 58.000 -0.009 0.000 1.248 109 F CB -0.252 38.819 39.000 0.118 0.000 0.999 109 F HN 0.361 nan 8.300 nan 0.000 0.475 110 D N -0.209 120.235 120.400 0.072 0.000 2.104 110 D HA -0.225 4.416 4.640 0.000 0.000 0.194 110 D C 2.544 178.645 176.300 -0.331 0.000 0.994 110 D CA 1.609 55.494 54.000 -0.193 0.000 0.830 110 D CB -0.256 40.505 40.800 -0.065 0.000 0.959 110 D HN 0.046 nan 8.370 nan 0.000 0.452 111 R N -0.599 119.780 120.500 -0.202 0.000 2.091 111 R HA -0.027 4.313 4.340 0.000 0.000 0.238 111 R C 2.475 178.640 176.300 -0.225 0.000 1.136 111 R CA 1.960 57.949 56.100 -0.186 0.000 0.959 111 R CB -1.589 28.649 30.300 -0.103 0.000 0.856 111 R HN 0.467 nan 8.270 nan 0.000 0.437 112 G N 0.700 109.355 108.800 -0.241 0.000 2.402 112 G HA2 -0.118 3.843 3.960 0.000 0.000 0.216 112 G HA3 -0.118 3.843 3.960 0.000 0.000 0.216 112 G C 1.532 176.155 174.900 -0.461 0.000 1.162 112 G CA 0.825 45.782 45.100 -0.239 0.000 0.777 112 G HN 0.434 nan 8.290 nan 0.000 0.539 113 I N 0.872 121.067 120.570 -0.625 0.000 2.179 113 I HA -0.125 4.046 4.170 0.000 0.000 0.242 113 I C 2.850 178.632 176.117 -0.558 0.000 1.088 113 I CA 1.164 62.061 61.300 -0.671 0.000 1.357 113 I CB -0.911 36.598 38.000 -0.818 0.000 1.051 113 I HN 0.201 nan 8.210 nan 0.000 0.409 114 R N 0.002 120.207 120.500 -0.492 0.000 2.096 114 R HA -0.122 4.218 4.340 0.000 0.000 0.235 114 R C 2.402 178.493 176.300 -0.349 0.000 1.127 114 R CA 0.903 56.771 56.100 -0.386 0.000 0.968 114 R CB -0.209 29.901 30.300 -0.316 0.000 0.861 114 R HN 0.339 nan 8.270 nan 0.000 0.440 115 R N 0.301 120.595 120.500 -0.345 0.000 2.075 115 R HA -0.034 4.307 4.340 0.000 0.000 0.232 115 R C 2.231 178.218 176.300 -0.522 0.000 1.126 115 R CA 1.361 57.285 56.100 -0.293 0.000 0.963 115 R CB -0.507 29.731 30.300 -0.104 0.000 0.858 115 R HN 0.214 nan 8.270 nan 0.000 0.435 116 A N 1.521 123.793 122.820 -0.914 0.000 1.902 116 A HA -0.131 4.189 4.320 0.000 0.000 0.217 116 A C 2.131 179.253 177.584 -0.770 0.000 1.181 116 A CA 1.149 52.561 52.037 -1.043 0.000 0.623 116 A CB -0.373 18.090 19.000 -0.894 0.000 0.818 116 A HN 0.090 nan 8.150 nan 0.000 0.443 117 I N -0.237 119.987 120.570 -0.577 0.000 2.286 117 I HA -0.198 3.972 4.170 0.000 0.000 0.248 117 I C 2.333 178.212 176.117 -0.396 0.000 1.115 117 I CA 1.672 62.689 61.300 -0.470 0.000 1.392 117 I CB -1.448 36.348 38.000 -0.340 0.000 1.065 117 I HN 0.497 nan 8.210 nan 0.000 0.418 118 E N 0.909 120.913 120.200 -0.326 0.000 2.085 118 E HA -0.247 4.103 4.350 0.000 0.000 0.194 118 E C 1.687 178.161 176.600 -0.210 0.000 0.994 118 E CA 1.608 57.876 56.400 -0.221 0.000 0.801 118 E CB 0.152 29.754 29.700 -0.163 0.000 0.743 118 E HN 0.386 nan 8.360 nan 0.000 0.453 119 D N -0.074 120.174 120.400 -0.252 0.000 2.149 119 D HA -0.123 4.517 4.640 0.000 0.000 0.201 119 D C 1.946 178.070 176.300 -0.294 0.000 0.972 119 D CA 0.438 54.358 54.000 -0.134 0.000 0.835 119 D CB -0.181 40.710 40.800 0.152 0.000 0.966 119 D HN 0.156 nan 8.370 nan 0.000 0.476 120 L N 0.707 121.431 121.223 -0.833 0.000 2.046 120 L HA -0.020 4.320 4.340 0.000 0.000 0.208 120 L C 0.480 177.176 176.870 -0.289 0.000 1.077 120 L CA 1.121 55.483 54.840 -0.797 0.000 0.747 120 L CB -0.324 41.117 42.059 -1.030 0.000 0.896 120 L HN -0.268 nan 8.230 nan 0.000 0.432 121 S N 0.863 116.411 115.700 -0.254 0.000 2.481 121 S HA 0.199 4.669 4.470 0.000 0.000 0.276 121 S C 0.619 175.167 174.600 -0.087 0.000 1.247 121 S CA -0.459 57.655 58.200 -0.143 0.000 1.053 121 S CB 0.967 64.083 63.200 -0.140 0.000 0.925 121 S HN 0.370 nan 8.310 nan 0.000 0.491 122 Q N 1.174 120.943 119.800 -0.051 0.000 2.140 122 Q HA 0.247 4.587 4.340 0.000 0.000 0.227 122 Q C 0.765 176.755 176.000 -0.018 0.000 0.798 122 Q CA -0.018 55.770 55.803 -0.024 0.000 0.987 122 Q CB 1.292 30.028 28.738 -0.003 0.000 1.161 122 Q HN 0.774 nan 8.270 nan 0.000 0.480 123 G N 0.000 108.787 108.800 -0.022 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925