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 2v18_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 K N 0.453 120.827 120.400 -0.044 0.000 2.237 3 K HA 0.615 4.935 4.320 0.000 0.000 0.270 3 K C -0.987 175.535 176.600 -0.131 0.000 1.015 3 K CA -0.174 56.030 56.287 -0.138 0.000 0.949 3 K CB 2.393 34.782 32.500 -0.185 0.000 0.976 3 K HN 0.128 nan 8.250 nan 0.000 0.472 4 V N 3.043 122.813 119.914 -0.239 0.000 2.638 4 V HA 0.294 4.415 4.120 0.000 0.000 0.306 4 V C -1.245 174.679 176.094 -0.283 0.000 1.052 4 V CA -0.974 61.241 62.300 -0.141 0.000 0.885 4 V CB 0.860 32.640 31.823 -0.073 0.000 0.999 4 V HN 0.576 nan 8.190 nan 0.000 0.424 5 Y N 2.339 122.628 120.300 -0.018 0.000 2.457 5 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 5 Y C 0.232 176.009 175.900 -0.206 0.000 1.119 5 Y CA -0.819 57.238 58.100 -0.071 0.000 1.143 5 Y CB 1.592 40.135 38.460 0.139 0.000 1.230 5 Y HN 0.478 nan 8.280 nan 0.000 0.469 6 K N 1.860 122.027 120.400 -0.389 0.000 2.259 6 K HA 0.496 4.816 4.320 0.000 0.000 0.252 6 K C -1.394 174.900 176.600 -0.510 0.000 0.936 6 K CA -0.823 55.179 56.287 -0.475 0.000 0.810 6 K CB 1.100 33.224 32.500 -0.627 0.000 1.143 6 K HN 0.639 nan 8.250 nan 0.000 0.427 7 K N 2.034 122.308 120.400 -0.210 0.000 2.182 7 K HA 0.465 4.785 4.320 0.000 0.000 0.262 7 K C -1.300 175.293 176.600 -0.012 0.000 0.957 7 K CA -0.874 55.335 56.287 -0.131 0.000 0.842 7 K CB 2.194 34.660 32.500 -0.058 0.000 1.099 7 K HN 0.199 nan 8.250 nan 0.000 0.438 8 V N 2.183 122.127 119.914 0.051 0.000 2.709 8 V HA 0.191 4.311 4.120 0.000 0.000 0.308 8 V C -0.846 175.273 176.094 0.041 0.000 1.062 8 V CA -0.767 61.585 62.300 0.086 0.000 0.901 8 V CB 1.899 33.827 31.823 0.175 0.000 1.003 8 V HN 0.755 nan 8.190 nan 0.000 0.425 9 E N 4.837 125.057 120.200 0.032 0.000 2.081 9 E HA 0.577 4.927 4.350 0.000 0.000 0.281 9 E C -1.371 175.238 176.600 0.015 0.000 0.986 9 E CA -0.327 56.087 56.400 0.023 0.000 0.796 9 E CB 0.825 30.540 29.700 0.025 0.000 1.085 9 E HN 0.532 nan 8.360 nan 0.000 0.398 10 L N 3.248 124.475 121.223 0.007 0.000 2.319 10 L HA 0.580 4.920 4.340 0.000 0.000 0.267 10 L C -0.731 176.136 176.870 -0.004 0.000 1.011 10 L CA -1.337 53.499 54.840 -0.005 0.000 0.818 10 L CB 2.067 44.112 42.059 -0.023 0.000 1.316 10 L HN 0.280 nan 8.230 nan 0.000 0.432 11 V N 0.827 120.737 119.914 -0.007 0.000 2.349 11 V HA 0.458 4.579 4.120 0.000 0.000 0.284 11 V C 0.442 176.529 176.094 -0.012 0.000 1.014 11 V CA -0.573 61.725 62.300 -0.003 0.000 0.826 11 V CB 1.224 33.050 31.823 0.005 0.000 1.009 11 V HN 0.862 nan 8.190 nan 0.000 0.431 12 G N 2.939 111.727 108.800 -0.020 0.000 2.372 12 G HA2 0.576 4.536 3.960 0.000 0.000 0.283 12 G HA3 0.576 4.536 3.960 0.000 0.000 0.283 12 G C 0.079 174.978 174.900 -0.001 0.000 1.177 12 G CA -0.017 45.067 45.100 -0.026 0.000 0.842 12 G HN 0.748 nan 8.290 nan 0.000 0.503 13 T N -1.402 113.155 114.554 0.005 0.000 2.908 13 T HA 0.765 5.115 4.350 0.000 0.000 0.290 13 T C -0.391 174.330 174.700 0.035 0.000 1.034 13 T CA -0.796 61.322 62.100 0.029 0.000 1.010 13 T CB 2.130 71.010 68.868 0.020 0.000 1.068 13 T HN 0.968 nan 8.240 nan 0.000 0.481 14 S N 0.298 116.043 115.700 0.077 0.000 2.543 14 S HA 0.322 4.792 4.470 0.000 0.000 0.274 14 S C -0.002 174.687 174.600 0.149 0.000 1.149 14 S CA -0.667 57.583 58.200 0.083 0.000 0.866 14 S CB 1.726 64.960 63.200 0.058 0.000 1.111 14 S HN 0.825 nan 8.310 nan 0.000 0.457 15 E N 1.382 121.647 120.200 0.108 0.000 2.442 15 E HA 0.040 4.391 4.350 0.000 0.000 0.195 15 E C 0.842 177.551 176.600 0.180 0.000 1.030 15 E CA 0.182 56.654 56.400 0.119 0.000 0.869 15 E CB 0.246 29.977 29.700 0.052 0.000 0.857 15 E HN 0.532 nan 8.360 nan 0.000 0.505 16 E N 0.388 120.671 120.200 0.139 0.000 2.102 16 E HA 0.094 4.444 4.350 0.000 0.000 0.190 16 E C 1.082 177.710 176.600 0.047 0.000 0.971 16 E CA 0.682 57.135 56.400 0.089 0.000 0.821 16 E CB 0.599 30.316 29.700 0.028 0.000 0.777 16 E HN 0.187 nan 8.360 nan 0.000 0.460 17 G N -0.847 107.910 108.800 -0.072 0.000 2.342 17 G HA2 0.251 4.212 3.960 0.000 0.000 0.297 17 G HA3 0.251 4.212 3.960 0.000 0.000 0.297 17 G C 0.130 174.713 174.900 -0.529 0.000 1.313 17 G CA -0.647 44.150 45.100 -0.505 0.000 0.830 17 G HN 0.015 nan 8.290 nan 0.000 0.506 18 L N -0.325 120.538 121.223 -0.600 0.000 2.027 18 L HA 0.027 4.367 4.340 0.000 0.000 0.206 18 L C 2.825 179.599 176.870 -0.160 0.000 1.074 18 L CA 1.575 56.226 54.840 -0.315 0.000 0.745 18 L CB -0.330 41.590 42.059 -0.233 0.000 0.898 18 L HN 0.664 nan 8.230 nan 0.000 0.433 19 E N 0.345 120.461 120.200 -0.141 0.000 2.085 19 E HA -0.234 4.116 4.350 0.000 0.000 0.194 19 E C 2.229 178.774 176.600 -0.093 0.000 0.994 19 E CA 1.517 57.862 56.400 -0.092 0.000 0.801 19 E CB -0.279 29.380 29.700 -0.069 0.000 0.743 19 E HN 0.466 nan 8.360 nan 0.000 0.453 20 A N 0.680 123.444 122.820 -0.093 0.000 1.969 20 A HA -0.057 4.263 4.320 0.000 0.000 0.218 20 A C 2.313 179.862 177.584 -0.057 0.000 1.169 20 A CA 1.642 53.640 52.037 -0.065 0.000 0.635 20 A CB -0.661 18.311 19.000 -0.047 0.000 0.810 20 A HN 0.296 nan 8.150 nan 0.000 0.445 21 A N 0.071 122.858 122.820 -0.055 0.000 1.873 21 A HA -0.046 4.274 4.320 0.000 0.000 0.215 21 A C 2.096 179.638 177.584 -0.070 0.000 1.186 21 A CA 1.445 53.464 52.037 -0.030 0.000 0.616 21 A CB -0.573 18.433 19.000 0.011 0.000 0.823 21 A HN 0.476 nan 8.150 nan 0.000 0.442 22 I N -0.446 120.059 120.570 -0.108 0.000 2.179 22 I HA -0.283 3.887 4.170 0.000 0.000 0.242 22 I C 2.704 178.691 176.117 -0.217 0.000 1.088 22 I CA 1.259 62.441 61.300 -0.196 0.000 1.357 22 I CB -0.335 37.509 38.000 -0.259 0.000 1.051 22 I HN 0.347 nan 8.210 nan 0.000 0.409 23 Q N 0.512 120.216 119.800 -0.160 0.000 2.170 23 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 23 Q C 2.458 178.396 176.000 -0.103 0.000 0.976 23 Q CA 1.667 57.391 55.803 -0.132 0.000 0.858 23 Q CB -0.336 28.348 28.738 -0.090 0.000 0.907 23 Q HN 0.588 nan 8.270 nan 0.000 0.433 24 A N 1.244 124.014 122.820 -0.084 0.000 1.877 24 A HA -0.121 4.199 4.320 0.000 0.000 0.216 24 A C 2.364 179.904 177.584 -0.073 0.000 1.186 24 A CA 1.947 53.946 52.037 -0.063 0.000 0.620 24 A CB -0.723 18.251 19.000 -0.043 0.000 0.822 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.255 122.511 122.820 -0.089 0.000 1.877 25 A HA -0.068 4.252 4.320 0.000 0.000 0.216 25 A C 2.177 179.696 177.584 -0.108 0.000 1.186 25 A CA 1.596 53.578 52.037 -0.092 0.000 0.620 25 A CB -0.649 18.291 19.000 -0.101 0.000 0.822 25 A HN 0.481 nan 8.150 nan 0.000 0.443 26 L N -0.984 120.154 121.223 -0.141 0.000 2.141 26 L HA -0.135 4.205 4.340 0.000 0.000 0.209 26 L C 3.038 179.850 176.870 -0.097 0.000 1.094 26 L CA 0.873 55.633 54.840 -0.133 0.000 0.763 26 L CB -0.572 41.382 42.059 -0.175 0.000 0.908 26 L HN 0.445 nan 8.230 nan 0.000 0.437 27 A N 0.277 123.045 122.820 -0.086 0.000 1.930 27 A HA -0.227 4.093 4.320 0.000 0.000 0.217 27 A C 2.367 179.910 177.584 -0.068 0.000 1.175 27 A CA 1.665 53.661 52.037 -0.068 0.000 0.627 27 A CB -0.389 18.577 19.000 -0.057 0.000 0.815 27 A HN 0.276 nan 8.150 nan 0.000 0.443 28 R N 0.164 120.622 120.500 -0.070 0.000 2.073 28 R HA 0.109 4.449 4.340 0.000 0.000 0.229 28 R C 2.127 178.376 176.300 -0.085 0.000 1.120 28 R CA 1.739 57.799 56.100 -0.068 0.000 0.967 28 R CB -0.944 29.321 30.300 -0.059 0.000 0.862 28 R HN 0.342 nan 8.270 nan 0.000 0.436 29 A N 0.750 123.511 122.820 -0.098 0.000 1.908 29 A HA -0.187 4.133 4.320 0.000 0.000 0.218 29 A C 2.246 179.742 177.584 -0.146 0.000 1.181 29 A CA 1.711 53.669 52.037 -0.131 0.000 0.627 29 A CB -0.627 18.295 19.000 -0.130 0.000 0.818 29 A HN 0.416 nan 8.150 nan 0.000 0.445 30 R N -0.092 120.340 120.500 -0.114 0.000 2.152 30 R HA -0.099 4.241 4.340 0.000 0.000 0.232 30 R C 1.854 178.093 176.300 -0.102 0.000 1.117 30 R CA 1.541 57.578 56.100 -0.105 0.000 0.981 30 R CB -0.197 30.058 30.300 -0.075 0.000 0.870 30 R HN 0.518 nan 8.270 nan 0.000 0.451 31 K N -1.292 119.053 120.400 -0.091 0.000 2.211 31 K HA -0.068 4.253 4.320 0.000 0.000 0.203 31 K C 1.300 177.846 176.600 -0.090 0.000 1.050 31 K CA 1.570 57.810 56.287 -0.079 0.000 0.945 31 K CB 0.195 32.655 32.500 -0.065 0.000 0.732 31 K HN 0.118 nan 8.250 nan 0.000 0.451 32 T N -0.271 114.213 114.554 -0.117 0.000 2.989 32 T HA 0.247 4.597 4.350 0.000 0.000 0.250 32 T C 0.044 174.637 174.700 -0.177 0.000 0.981 32 T CA -0.163 61.862 62.100 -0.125 0.000 0.980 32 T CB 0.558 69.358 68.868 -0.114 0.000 1.133 32 T HN -0.094 nan 8.240 nan 0.000 0.489 33 L N 2.137 123.211 121.223 -0.250 0.000 2.325 33 L HA 0.622 4.962 4.340 0.000 0.000 0.278 33 L C -0.057 176.629 176.870 -0.306 0.000 1.023 33 L CA -0.930 53.678 54.840 -0.387 0.000 0.811 33 L CB 1.760 43.406 42.059 -0.688 0.000 1.249 33 L HN -0.075 nan 8.230 nan 0.000 0.431 34 R N 0.836 121.166 120.500 -0.284 0.000 2.787 34 R HA 0.446 4.786 4.340 0.000 0.000 0.271 34 R C -0.585 175.596 176.300 -0.198 0.000 0.993 34 R CA -0.932 54.969 56.100 -0.332 0.000 0.993 34 R CB 1.108 31.127 30.300 -0.467 0.000 1.155 34 R HN 0.654 nan 8.270 nan 0.000 0.486 35 H N 0.002 119.116 119.070 0.073 0.000 2.839 35 H HA -0.158 4.398 4.556 0.000 0.000 0.298 35 H C -0.563 174.897 175.328 0.220 0.000 1.224 35 H CA 0.279 56.416 56.048 0.147 0.000 1.144 35 H CB -1.873 27.988 29.762 0.164 0.000 1.372 35 H HN 0.422 nan 8.280 nan 0.000 0.408 36 L N 1.203 122.535 121.223 0.182 0.000 2.513 36 L HA 0.001 4.341 4.340 0.000 0.000 0.272 36 L C 1.354 178.362 176.870 0.231 0.000 1.187 36 L CA 0.568 55.519 54.840 0.185 0.000 0.895 36 L CB 0.449 42.542 42.059 0.056 0.000 1.147 36 L HN 0.163 nan 8.230 nan 0.000 0.483 37 D N 1.664 122.234 120.400 0.282 0.000 3.084 37 D HA 0.098 4.738 4.640 0.000 0.000 0.294 37 D C -0.212 176.335 176.300 0.412 0.000 1.165 37 D CA 0.527 54.751 54.000 0.373 0.000 1.008 37 D CB 0.488 41.621 40.800 0.555 0.000 1.266 37 D HN 0.537 nan 8.370 nan 0.000 0.449 38 W N 1.041 122.417 121.300 0.128 0.000 3.047 38 W HA 0.597 5.257 4.660 0.000 0.000 0.341 38 W C -1.640 174.986 176.519 0.178 0.000 1.225 38 W CA -1.305 56.083 57.345 0.072 0.000 1.150 38 W CB 0.492 29.916 29.460 -0.058 0.000 1.470 38 W HN -0.141 nan 8.180 nan 0.000 0.578 39 F N -0.165 119.839 119.950 0.091 0.000 2.629 39 F HA 0.818 5.345 4.527 0.000 0.000 0.316 39 F C -1.105 174.780 175.800 0.143 0.000 1.081 39 F CA -1.608 56.370 58.000 -0.037 0.000 0.954 39 F CB 2.065 41.052 39.000 -0.022 0.000 1.337 39 F HN 0.486 nan 8.300 nan 0.000 0.474 40 E N 1.580 121.935 120.200 0.257 0.000 2.260 40 E HA 0.444 4.794 4.350 0.000 0.000 0.266 40 E C -1.587 175.144 176.600 0.219 0.000 0.887 40 E CA -1.097 55.415 56.400 0.187 0.000 0.777 40 E CB 2.878 32.687 29.700 0.182 0.000 1.205 40 E HN 0.521 nan 8.360 nan 0.000 0.414 41 V N 4.489 124.529 119.914 0.210 0.000 2.455 41 V HA 0.035 4.155 4.120 0.000 0.000 0.273 41 V C 1.032 177.190 176.094 0.106 0.000 1.045 41 V CA -0.012 62.389 62.300 0.168 0.000 0.976 41 V CB 0.845 32.767 31.823 0.166 0.000 0.993 41 V HN 0.635 nan 8.190 nan 0.000 0.475 42 K N 3.485 123.937 120.400 0.086 0.000 2.168 42 K HA 0.169 4.489 4.320 0.000 0.000 0.201 42 K C 0.584 177.217 176.600 0.054 0.000 1.049 42 K CA 0.748 57.074 56.287 0.065 0.000 0.974 42 K CB 0.492 33.026 32.500 0.056 0.000 0.792 42 K HN 0.952 nan 8.250 nan 0.000 0.463 43 E N -0.322 119.910 120.200 0.054 0.000 2.407 43 E HA 0.410 4.760 4.350 0.000 0.000 0.279 43 E C -1.118 175.514 176.600 0.053 0.000 1.012 43 E CA -0.651 55.778 56.400 0.048 0.000 0.800 43 E CB 1.395 31.119 29.700 0.039 0.000 1.276 43 E HN -0.131 nan 8.360 nan 0.000 0.452 44 I N 1.577 122.181 120.570 0.055 0.000 2.382 44 I HA 0.492 4.662 4.170 0.000 0.000 0.286 44 I C -0.014 176.141 176.117 0.062 0.000 1.002 44 I CA -0.528 60.813 61.300 0.068 0.000 1.135 44 I CB 1.318 39.366 38.000 0.080 0.000 1.288 44 I HN 0.410 nan 8.210 nan 0.000 0.448 45 R N 3.524 124.060 120.500 0.060 0.000 3.018 45 R HA 0.948 5.288 4.340 0.000 0.000 0.243 45 R C -0.410 175.907 176.300 0.029 0.000 1.315 45 R CA -1.205 54.917 56.100 0.037 0.000 1.039 45 R CB 2.099 32.413 30.300 0.023 0.000 1.315 45 R HN 0.749 nan 8.270 nan 0.000 0.492 46 G N -0.355 108.438 108.800 -0.011 0.000 2.328 46 G HA2 0.299 4.259 3.960 0.000 0.000 0.295 46 G HA3 0.299 4.259 3.960 0.000 0.000 0.295 46 G C -1.316 173.540 174.900 -0.073 0.000 1.413 46 G CA -0.633 44.432 45.100 -0.059 0.000 0.817 46 G HN 0.600 nan 8.290 nan 0.000 0.546 47 T N -1.744 112.751 114.554 -0.100 0.000 2.940 47 T HA 0.798 5.148 4.350 0.000 0.000 0.288 47 T C -0.186 174.451 174.700 -0.104 0.000 1.033 47 T CA -0.728 61.324 62.100 -0.080 0.000 1.033 47 T CB 1.794 70.626 68.868 -0.061 0.000 1.079 47 T HN 0.603 nan 8.240 nan 0.000 0.496 48 I N 0.991 121.517 120.570 -0.075 0.000 2.433 48 I HA 0.655 4.825 4.170 0.000 0.000 0.292 48 I C 0.708 176.793 176.117 -0.055 0.000 1.001 48 I CA -0.812 60.444 61.300 -0.072 0.000 1.119 48 I CB 1.932 39.900 38.000 -0.054 0.000 1.289 48 I HN 0.975 nan 8.210 nan 0.000 0.438 49 G N 3.175 111.942 108.800 -0.055 0.000 3.211 49 G HA2 0.281 4.241 3.960 0.000 0.000 0.262 49 G HA3 0.281 4.241 3.960 0.000 0.000 0.262 49 G C 0.482 175.363 174.900 -0.031 0.000 1.352 49 G CA -0.284 44.792 45.100 -0.039 0.000 1.004 49 G HN 0.721 nan 8.290 nan 0.000 0.559 50 E N -1.200 118.987 120.200 -0.023 0.000 2.204 50 E HA 0.063 4.413 4.350 0.000 0.000 0.194 50 E C 1.568 178.158 176.600 -0.016 0.000 0.989 50 E CA 1.201 57.591 56.400 -0.017 0.000 0.824 50 E CB -0.014 29.678 29.700 -0.013 0.000 0.756 50 E HN 0.356 nan 8.360 nan 0.000 0.477 51 A N 0.655 123.464 122.820 -0.019 0.000 2.507 51 A HA 0.553 4.873 4.320 0.000 0.000 0.270 51 A C 0.985 178.557 177.584 -0.019 0.000 1.318 51 A CA 0.399 52.428 52.037 -0.014 0.000 0.924 51 A CB -0.103 18.892 19.000 -0.010 0.000 1.061 51 A HN 0.524 nan 8.150 nan 0.000 0.516 52 G N -0.984 107.798 108.800 -0.029 0.000 2.578 52 G HA2 -0.140 3.820 3.960 0.000 0.000 0.232 52 G HA3 -0.140 3.820 3.960 0.000 0.000 0.232 52 G C -0.008 174.845 174.900 -0.078 0.000 1.176 52 G CA -0.354 44.722 45.100 -0.040 0.000 0.968 52 G HN 0.828 nan 8.290 nan 0.000 0.583 53 V N 2.330 122.172 119.914 -0.120 0.000 2.617 53 V HA 0.304 4.424 4.120 0.000 0.000 0.304 53 V C 1.655 177.622 176.094 -0.213 0.000 1.040 53 V CA 1.943 64.091 62.300 -0.253 0.000 1.149 53 V CB 1.313 32.831 31.823 -0.510 0.000 0.914 53 V HN 0.917 nan 8.190 nan 0.000 0.487 54 K N 3.244 123.519 120.400 -0.208 0.000 2.225 54 K HA 0.217 4.537 4.320 0.000 0.000 0.204 54 K C 0.623 177.144 176.600 -0.132 0.000 1.047 54 K CA 0.248 56.459 56.287 -0.128 0.000 0.970 54 K CB 0.473 32.920 32.500 -0.088 0.000 0.939 54 K HN 0.774 nan 8.250 nan 0.000 0.472 55 E N 0.011 120.106 120.200 -0.175 0.000 2.274 55 E HA 0.166 4.516 4.350 0.000 0.000 0.269 55 E C -1.684 174.822 176.600 -0.157 0.000 0.891 55 E CA -0.705 55.632 56.400 -0.105 0.000 0.784 55 E CB 0.896 30.569 29.700 -0.044 0.000 1.225 55 E HN 0.056 nan 8.360 nan 0.000 0.412 56 Y N 2.259 122.555 120.300 -0.006 0.000 2.319 56 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 56 Y C 0.284 176.180 175.900 -0.008 0.000 1.133 56 Y CA 0.091 58.188 58.100 -0.005 0.000 1.265 56 Y CB 1.184 39.641 38.460 -0.005 0.000 1.218 56 Y HN 0.389 nan 8.280 nan 0.000 0.508 57 Q N 2.491 122.373 119.800 0.138 0.000 2.397 57 Q HA 0.424 4.764 4.340 0.000 0.000 0.260 57 Q C -1.510 174.531 176.000 0.069 0.000 1.002 57 Q CA -0.623 55.225 55.803 0.075 0.000 0.716 57 Q CB 2.020 30.781 28.738 0.037 0.000 1.258 57 Q HN 0.415 nan 8.270 nan 0.000 0.477 58 V N 3.311 123.256 119.914 0.052 0.000 2.348 58 V HA 0.233 4.353 4.120 0.000 0.000 0.270 58 V C 0.142 176.252 176.094 0.027 0.000 1.037 58 V CA -0.653 61.671 62.300 0.040 0.000 0.872 58 V CB 1.250 33.086 31.823 0.021 0.000 1.002 58 V HN 0.488 nan 8.190 nan 0.000 0.464 59 V N 6.867 126.803 119.914 0.036 0.000 2.530 59 V HA 0.392 4.512 4.120 0.000 0.000 0.282 59 V C -0.104 176.018 176.094 0.046 0.000 1.048 59 V CA -0.184 62.136 62.300 0.033 0.000 0.997 59 V CB 1.252 33.096 31.823 0.033 0.000 0.987 59 V HN 0.603 nan 8.190 nan 0.000 0.477 60 L N 4.792 126.039 121.223 0.039 0.000 2.464 60 L HA 0.557 4.898 4.340 0.000 0.000 0.266 60 L C -0.497 176.403 176.870 0.050 0.000 0.965 60 L CA -0.170 54.704 54.840 0.057 0.000 0.833 60 L CB 2.323 44.388 42.059 0.010 0.000 1.296 60 L HN 0.680 nan 8.230 nan 0.000 0.405 61 E N 2.528 122.772 120.200 0.073 0.000 2.156 61 E HA 0.587 4.937 4.350 0.000 0.000 0.279 61 E C -1.343 175.242 176.600 -0.026 0.000 0.965 61 E CA -0.537 55.879 56.400 0.027 0.000 0.789 61 E CB 2.011 31.733 29.700 0.037 0.000 1.098 61 E HN 0.356 nan 8.360 nan 0.000 0.397 62 V N 2.970 122.839 119.914 -0.074 0.000 2.417 62 V HA 0.539 4.660 4.120 0.000 0.000 0.291 62 V C 0.310 176.230 176.094 -0.289 0.000 1.024 62 V CA -0.585 61.633 62.300 -0.137 0.000 0.861 62 V CB 1.754 33.562 31.823 -0.024 0.000 0.985 62 V HN 0.751 nan 8.190 nan 0.000 0.436 63 G N 4.667 112.994 108.800 -0.788 0.000 2.372 63 G HA2 0.746 4.706 3.960 0.000 0.000 0.323 63 G HA3 0.746 4.706 3.960 0.000 0.000 0.323 63 G C -1.088 173.580 174.900 -0.386 0.000 1.152 63 G CA -0.397 44.011 45.100 -1.154 0.000 0.906 63 G HN 0.695 nan 8.290 nan 0.000 0.460 64 F N 0.195 120.065 119.950 -0.134 0.000 2.601 64 F HA 0.712 5.239 4.527 0.000 0.000 0.309 64 F C -0.253 175.709 175.800 0.270 0.000 1.089 64 F CA -1.728 56.348 58.000 0.126 0.000 0.940 64 F CB 1.751 40.785 39.000 0.058 0.000 1.273 64 F HN 0.493 nan 8.300 nan 0.000 0.450 65 R N 3.172 123.905 120.500 0.389 0.000 2.347 65 R HA 0.464 4.804 4.340 0.000 0.000 0.304 65 R C -0.962 175.357 176.300 0.032 0.000 1.072 65 R CA -0.438 55.641 56.100 -0.035 0.000 0.980 65 R CB 0.524 30.739 30.300 -0.143 0.000 0.986 65 R HN 0.885 nan 8.270 nan 0.000 0.448 66 L N 4.185 125.326 121.223 -0.135 0.000 2.380 66 L HA 0.151 4.491 4.340 0.000 0.000 0.273 66 L C 0.696 177.541 176.870 -0.042 0.000 1.138 66 L CA 0.088 54.915 54.840 -0.021 0.000 0.832 66 L CB 1.035 43.050 42.059 -0.073 0.000 1.124 66 L HN 0.660 nan 8.230 nan 0.000 0.454 67 E N 2.541 122.766 120.200 0.042 0.000 2.351 67 E HA 0.136 4.486 4.350 0.000 0.000 0.255 67 E C -0.317 176.276 176.600 -0.012 0.000 1.188 67 E CA -0.564 55.840 56.400 0.006 0.000 0.940 67 E CB 0.534 30.285 29.700 0.085 0.000 1.094 67 E HN 0.458 nan 8.360 nan 0.000 0.474 68 E N -0.081 120.109 120.200 -0.017 0.000 7.230 68 E HA -0.188 4.162 4.350 0.000 0.000 0.212 68 E C -1.469 175.116 176.600 -0.025 0.000 0.998 68 E CA 0.839 57.233 56.400 -0.011 0.000 1.594 68 E CB -1.296 28.407 29.700 0.006 0.000 0.917 68 E HN 0.826 nan 8.360 nan 0.000 0.275 69 T N 0.000 114.537 114.554 -0.028 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000