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 2atb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRDAYIADD VNcVYEcFRD AYcNELcTKN GASSGYcQWA GKYGNAcWcY DATA SEQUENCE ALPDNVPIRV PGKcR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 0.245 120.144 119.914 -0.024 0.000 2.881 2 V HA 1.008 5.128 4.120 -0.001 0.000 0.316 2 V C -0.703 175.367 176.094 -0.039 0.000 1.070 2 V CA -0.605 61.674 62.300 -0.036 0.000 0.976 2 V CB 2.228 34.035 31.823 -0.027 0.000 1.038 2 V HN 1.032 nan 8.190 nan 0.000 0.446 3 R N 0.168 120.625 120.500 -0.071 0.000 2.692 3 R HA 0.567 4.906 4.340 -0.001 0.000 0.269 3 R C -1.987 174.204 176.300 -0.181 0.000 1.030 3 R CA -0.769 55.277 56.100 -0.089 0.000 0.882 3 R CB 1.617 31.860 30.300 -0.094 0.000 1.250 3 R HN 0.594 nan 8.270 nan 0.000 0.465 4 D N 0.766 121.052 120.400 -0.189 0.000 2.280 4 D HA 0.651 5.291 4.640 -0.001 0.000 0.243 4 D C -0.524 175.229 176.300 -0.912 0.000 1.129 4 D CA 0.107 53.829 54.000 -0.463 0.000 0.848 4 D CB 1.749 42.552 40.800 0.005 0.000 1.107 4 D HN 0.759 nan 8.370 nan 0.000 0.471 5 A N 1.979 123.858 122.820 -1.569 0.000 2.566 5 A HA 0.461 4.781 4.320 -0.001 0.000 0.290 5 A C -1.766 175.107 177.584 -1.185 0.000 1.071 5 A CA -0.884 50.400 52.037 -1.255 0.000 0.658 5 A CB 0.544 19.251 19.000 -0.489 0.000 1.285 5 A HN 0.383 nan 8.150 nan 0.000 0.427 6 Y N 0.692 120.760 120.300 -0.387 0.000 2.436 6 Y HA 0.407 4.957 4.550 -0.001 0.000 0.343 6 Y C 0.864 176.673 175.900 -0.151 0.000 1.008 6 Y CA 0.202 58.211 58.100 -0.152 0.000 1.241 6 Y CB 0.731 39.219 38.460 0.046 0.000 1.153 6 Y HN 0.611 nan 8.280 nan 0.000 0.521 7 I N 3.526 124.073 120.570 -0.037 0.000 2.710 7 I HA 0.272 4.442 4.170 -0.001 0.000 0.286 7 I C 0.003 176.219 176.117 0.165 0.000 1.181 7 I CA 0.361 61.653 61.300 -0.014 0.000 1.430 7 I CB 0.214 38.130 38.000 -0.140 0.000 1.367 7 I HN 0.754 nan 8.210 nan 0.000 0.577 8 A N 5.598 128.510 122.820 0.152 0.000 2.479 8 A HA 0.578 4.897 4.320 -0.001 0.000 0.296 8 A C -0.943 176.759 177.584 0.196 0.000 1.121 8 A CA -0.728 51.395 52.037 0.143 0.000 0.743 8 A CB 1.106 20.113 19.000 0.012 0.000 1.323 8 A HN 0.782 nan 8.150 nan 0.000 0.415 9 D N -0.545 119.867 120.400 0.020 0.000 2.425 9 D HA 0.180 4.820 4.640 -0.001 0.000 0.274 9 D C 0.289 176.580 176.300 -0.016 0.000 1.242 9 D CA 0.349 54.348 54.000 -0.001 0.000 1.060 9 D CB 0.084 40.793 40.800 -0.151 0.000 1.112 9 D HN 0.441 nan 8.370 nan 0.000 0.561 10 D N -1.503 118.883 120.400 -0.024 0.000 2.349 10 D HA -0.071 4.569 4.640 -0.001 0.000 0.224 10 D C 0.986 177.261 176.300 -0.042 0.000 1.029 10 D CA 0.123 54.108 54.000 -0.025 0.000 0.879 10 D CB -0.412 40.378 40.800 -0.017 0.000 0.906 10 D HN 0.256 nan 8.370 nan 0.000 0.528 11 V N -3.149 116.727 119.914 -0.063 0.000 2.909 11 V HA 0.383 4.502 4.120 -0.001 0.000 0.362 11 V C 0.220 176.258 176.094 -0.093 0.000 1.356 11 V CA -0.689 61.569 62.300 -0.070 0.000 1.195 11 V CB -0.952 30.829 31.823 -0.069 0.000 1.256 11 V HN 0.053 nan 8.190 nan 0.000 0.567 12 N N -0.032 118.610 118.700 -0.096 0.000 2.758 12 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 12 N C -0.442 174.955 175.510 -0.188 0.000 1.076 12 N CA 1.081 54.056 53.050 -0.125 0.000 0.696 12 N CB -1.686 36.730 38.487 -0.118 0.000 0.979 12 N HN 0.821 nan 8.380 nan 0.000 0.550 13 c N 0.082 118.570 118.600 -0.186 0.000 2.417 13 c HA 0.758 5.327 4.570 -0.001 0.000 0.324 13 c C 1.179 175.132 174.090 -0.229 0.000 1.240 13 c CA -1.130 55.059 56.329 -0.232 0.000 1.632 13 c CB 0.681 43.055 42.510 -0.227 0.000 2.241 13 c HN 0.333 nan 8.230 nan 0.000 0.499 14 V N 0.957 120.742 119.914 -0.216 0.000 3.185 14 V HA 0.339 4.459 4.120 -0.001 0.000 0.305 14 V C -0.831 175.171 176.094 -0.154 0.000 1.090 14 V CA -0.262 61.972 62.300 -0.110 0.000 1.107 14 V CB 0.230 31.986 31.823 -0.110 0.000 1.061 14 V HN 0.731 nan 8.190 nan 0.000 0.480 15 Y N 1.048 121.319 120.300 -0.048 0.000 2.452 15 Y HA 0.362 4.911 4.550 -0.001 0.000 0.348 15 Y C 0.971 176.836 175.900 -0.059 0.000 0.985 15 Y CA -0.080 58.011 58.100 -0.014 0.000 1.214 15 Y CB 0.244 38.729 38.460 0.042 0.000 1.136 15 Y HN 0.693 nan 8.280 nan 0.000 0.523 16 E N 2.983 123.149 120.200 -0.058 0.000 2.481 16 E HA 0.075 4.425 4.350 -0.001 0.000 0.263 16 E C -0.439 175.950 176.600 -0.352 0.000 0.992 16 E CA 0.339 56.590 56.400 -0.249 0.000 0.938 16 E CB 0.560 30.105 29.700 -0.257 0.000 0.933 16 E HN 0.793 nan 8.360 nan 0.000 0.453 17 c N 1.403 119.586 118.600 -0.695 0.000 3.239 17 c HA 0.625 5.195 4.570 -0.001 0.000 0.317 17 c C 0.061 173.387 174.090 -1.273 0.000 1.310 17 c CA -0.857 55.042 56.329 -0.716 0.000 1.371 17 c CB 0.350 42.754 42.510 -0.177 0.000 1.714 17 c HN 0.695 nan 8.230 nan 0.000 0.473 18 F N -0.177 119.680 119.950 -0.155 0.000 2.831 18 F HA 0.423 4.950 4.527 -0.001 0.000 0.334 18 F C 1.110 177.102 175.800 0.320 0.000 1.071 18 F CA -0.275 57.737 58.000 0.020 0.000 1.172 18 F CB 0.193 39.244 39.000 0.085 0.000 1.054 18 F HN 0.452 nan 8.300 nan 0.000 0.572 19 R N 0.659 121.359 120.500 0.334 0.000 2.561 19 R HA 0.254 4.594 4.340 -0.001 0.000 0.297 19 R C -0.113 176.381 176.300 0.322 0.000 0.969 19 R CA -0.617 55.688 56.100 0.342 0.000 0.879 19 R CB 1.716 32.182 30.300 0.278 0.000 1.178 19 R HN -0.156 nan 8.270 nan 0.000 0.445 20 D N 2.065 122.656 120.400 0.319 0.000 2.149 20 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 20 D C 1.706 178.147 176.300 0.236 0.000 0.990 20 D CA 1.819 55.999 54.000 0.300 0.000 0.839 20 D CB 0.047 41.020 40.800 0.288 0.000 0.948 20 D HN 0.673 nan 8.370 nan 0.000 0.460 21 A N 0.015 122.962 122.820 0.211 0.000 1.933 21 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 21 A C 2.163 179.843 177.584 0.161 0.000 1.175 21 A CA 1.226 53.361 52.037 0.162 0.000 0.628 21 A CB -0.970 18.117 19.000 0.144 0.000 0.814 21 A HN 0.351 nan 8.150 nan 0.000 0.444 22 Y N 0.282 120.632 120.300 0.083 0.000 2.097 22 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 22 Y C 2.558 178.471 175.900 0.021 0.000 1.152 22 Y CA 1.812 59.944 58.100 0.053 0.000 1.136 22 Y CB -0.813 37.685 38.460 0.063 0.000 0.975 22 Y HN 0.370 nan 8.280 nan 0.000 0.498 23 c N 0.831 119.460 118.600 0.049 0.000 2.425 23 c HA -0.187 4.383 4.570 -0.001 0.000 0.277 23 c C 2.718 176.750 174.090 -0.096 0.000 1.280 23 c CA 1.438 57.720 56.329 -0.079 0.000 1.744 23 c CB -1.644 40.903 42.510 0.061 0.000 1.989 23 c HN 0.707 nan 8.230 nan 0.000 0.491 24 N N 0.633 119.339 118.700 0.009 0.000 2.120 24 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 24 N C 1.648 177.129 175.510 -0.050 0.000 1.024 24 N CA 1.363 54.426 53.050 0.022 0.000 0.852 24 N CB -0.079 38.455 38.487 0.078 0.000 1.003 24 N HN 0.630 nan 8.380 nan 0.000 0.424 25 E N 0.472 120.620 120.200 -0.088 0.000 2.047 25 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 25 E C 2.038 178.516 176.600 -0.203 0.000 0.987 25 E CA 0.690 57.018 56.400 -0.120 0.000 0.799 25 E CB -0.123 29.516 29.700 -0.103 0.000 0.752 25 E HN 0.223 nan 8.360 nan 0.000 0.449 26 L N 0.861 121.875 121.223 -0.349 0.000 2.012 26 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 26 L C 2.145 178.830 176.870 -0.307 0.000 1.073 26 L CA 1.751 56.340 54.840 -0.420 0.000 0.748 26 L CB -0.491 41.171 42.059 -0.661 0.000 0.891 26 L HN 0.208 nan 8.230 nan 0.000 0.431 27 c N -0.704 117.747 118.600 -0.248 0.000 2.453 27 c HA -0.133 4.436 4.570 -0.001 0.000 0.277 27 c C 2.851 176.858 174.090 -0.138 0.000 1.262 27 c CA 1.345 57.558 56.329 -0.194 0.000 1.718 27 c CB -1.426 40.993 42.510 -0.152 0.000 2.031 27 c HN 0.773 nan 8.230 nan 0.000 0.480 28 T N -0.626 113.867 114.554 -0.102 0.000 2.904 28 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 28 T C 1.605 176.258 174.700 -0.078 0.000 1.059 28 T CA 1.151 63.210 62.100 -0.069 0.000 1.137 28 T CB -0.395 68.449 68.868 -0.039 0.000 0.879 28 T HN 0.546 nan 8.240 nan 0.000 0.467 29 K N 1.266 121.605 120.400 -0.102 0.000 2.211 29 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 29 K C 1.626 178.169 176.600 -0.096 0.000 1.047 29 K CA 1.058 57.288 56.287 -0.095 0.000 0.935 29 K CB -0.108 32.324 32.500 -0.113 0.000 0.728 29 K HN 0.385 nan 8.250 nan 0.000 0.452 30 N N -0.353 118.276 118.700 -0.118 0.000 2.276 30 N HA 0.026 4.765 4.740 -0.001 0.000 0.212 30 N C 0.508 175.965 175.510 -0.090 0.000 1.127 30 N CA 0.718 53.703 53.050 -0.110 0.000 0.834 30 N CB 1.441 39.841 38.487 -0.146 0.000 1.014 30 N HN 0.362 nan 8.380 nan 0.000 0.491 31 G N 0.283 109.038 108.800 -0.075 0.000 2.175 31 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 31 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 31 G C 0.329 175.197 174.900 -0.054 0.000 0.982 31 G CA 0.118 45.183 45.100 -0.057 0.000 0.641 31 G HN 0.553 nan 8.290 nan 0.000 0.527 32 A N 0.423 123.203 122.820 -0.067 0.000 2.346 32 A HA 0.741 5.061 4.320 -0.001 0.000 0.252 32 A C 1.855 179.431 177.584 -0.014 0.000 1.089 32 A CA 1.214 53.220 52.037 -0.052 0.000 0.797 32 A CB 0.401 19.351 19.000 -0.084 0.000 1.047 32 A HN 1.591 nan 8.150 nan 0.000 0.494 33 S N -0.262 115.450 115.700 0.021 0.000 2.414 33 S HA 0.177 4.646 4.470 -0.001 0.000 0.227 33 S C 0.750 175.387 174.600 0.061 0.000 1.022 33 S CA 0.941 59.162 58.200 0.036 0.000 0.958 33 S CB -0.646 62.579 63.200 0.042 0.000 0.797 33 S HN 2.137 nan 8.310 nan 0.000 0.493 34 S N -1.657 114.111 115.700 0.113 0.000 2.656 34 S HA 0.728 5.198 4.470 -0.001 0.000 0.265 34 S C -0.570 174.150 174.600 0.200 0.000 1.132 34 S CA -0.472 57.823 58.200 0.159 0.000 0.819 34 S CB 0.970 64.291 63.200 0.202 0.000 1.119 34 S HN 1.235 nan 8.310 nan 0.000 0.476 35 G N -0.268 108.666 108.800 0.224 0.000 2.576 35 G HA2 0.713 4.673 3.960 -0.001 0.000 0.290 35 G HA3 0.713 4.673 3.960 -0.001 0.000 0.290 35 G C -1.755 173.334 174.900 0.315 0.000 1.442 35 G CA -0.203 45.005 45.100 0.180 0.000 0.792 35 G HN 1.890 nan 8.290 nan 0.000 0.491 36 Y N -2.163 118.237 120.300 0.167 0.000 2.670 36 Y HA 0.713 5.263 4.550 -0.000 0.000 0.334 36 Y C -0.752 175.265 175.900 0.195 0.000 1.185 36 Y CA -1.790 56.426 58.100 0.193 0.000 1.053 36 Y CB 1.145 39.743 38.460 0.230 0.000 1.298 36 Y HN 0.792 nan 8.280 nan 0.000 0.459 37 c N 3.454 122.253 118.600 0.333 0.000 2.281 37 c HA 0.364 4.934 4.570 -0.001 0.000 0.336 37 c C -0.146 174.121 174.090 0.295 0.000 1.217 37 c CA -0.097 56.339 56.329 0.179 0.000 1.730 37 c CB -0.663 41.963 42.510 0.193 0.000 2.338 37 c HN 0.842 nan 8.230 nan 0.000 0.521 38 Q N 4.579 124.414 119.800 0.059 0.000 2.294 38 Q HA 0.261 4.601 4.340 -0.001 0.000 0.257 38 Q C -1.305 174.790 176.000 0.159 0.000 0.955 38 Q CA -0.137 55.798 55.803 0.220 0.000 0.936 38 Q CB 0.672 29.499 28.738 0.148 0.000 1.188 38 Q HN 0.818 nan 8.270 nan 0.000 0.420 39 W N 2.024 123.404 121.300 0.135 0.000 2.438 39 W HA 0.454 5.114 4.660 -0.000 0.000 0.324 39 W C 0.689 177.249 176.519 0.069 0.000 1.119 39 W CA 0.462 57.864 57.345 0.095 0.000 1.221 39 W CB 1.361 30.884 29.460 0.105 0.000 1.253 39 W HN 0.853 nan 8.180 nan 0.000 0.555 40 A N 2.071 125.029 122.820 0.230 0.000 2.869 40 A HA -0.076 4.244 4.320 -0.001 0.000 0.280 40 A C 0.740 178.375 177.584 0.085 0.000 1.458 40 A CA 0.927 53.059 52.037 0.160 0.000 0.776 40 A CB -1.834 17.289 19.000 0.205 0.000 1.028 40 A HN 1.075 nan 8.150 nan 0.000 0.547 41 G N -1.227 107.602 108.800 0.048 0.000 2.553 41 G HA2 0.421 4.381 3.960 -0.001 0.000 0.278 41 G HA3 0.421 4.381 3.960 -0.001 0.000 0.278 41 G C 0.786 175.640 174.900 -0.077 0.000 1.349 41 G CA 0.036 45.136 45.100 0.001 0.000 1.037 41 G HN 0.501 nan 8.290 nan 0.000 0.508 42 K N -1.230 119.076 120.400 -0.157 0.000 2.089 42 K HA -0.163 4.157 4.320 -0.001 0.000 0.210 42 K C 1.249 177.580 176.600 -0.447 0.000 1.048 42 K CA 1.822 57.902 56.287 -0.345 0.000 0.926 42 K CB -0.199 31.980 32.500 -0.535 0.000 0.714 42 K HN 0.525 nan 8.250 nan 0.000 0.448 43 Y N 0.045 120.268 120.300 -0.129 0.000 2.708 43 Y HA 0.218 4.768 4.550 -0.000 0.000 0.287 43 Y C 1.005 176.825 175.900 -0.133 0.000 1.145 43 Y CA -0.269 57.751 58.100 -0.134 0.000 1.249 43 Y CB 0.742 39.095 38.460 -0.179 0.000 1.152 43 Y HN 0.255 nan 8.280 nan 0.000 0.532 44 G N 0.994 109.782 108.800 -0.020 0.000 2.553 44 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.242 44 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.242 44 G C -0.504 174.336 174.900 -0.098 0.000 1.277 44 G CA -0.570 44.505 45.100 -0.042 0.000 0.910 44 G HN 0.431 nan 8.290 nan 0.000 0.576 45 N N 1.231 119.804 118.700 -0.211 0.000 2.513 45 N HA 0.505 5.245 4.740 -0.001 0.000 0.268 45 N C 0.068 175.419 175.510 -0.265 0.000 1.180 45 N CA 0.431 53.260 53.050 -0.368 0.000 0.948 45 N CB 1.067 39.087 38.487 -0.778 0.000 1.083 45 N HN 1.206 nan 8.380 nan 0.000 0.455 46 A N 1.553 124.275 122.820 -0.163 0.000 2.566 46 A HA 0.343 4.662 4.320 -0.001 0.000 0.297 46 A C -0.793 176.840 177.584 0.082 0.000 1.059 46 A CA -0.631 51.390 52.037 -0.027 0.000 0.691 46 A CB 0.754 19.730 19.000 -0.041 0.000 1.282 46 A HN 0.730 nan 8.150 nan 0.000 0.401 47 c N 3.001 121.662 118.600 0.101 0.000 2.648 47 c HA 0.321 4.890 4.570 -0.001 0.000 0.415 47 c C 0.134 174.262 174.090 0.063 0.000 1.366 47 c CA 0.010 56.369 56.329 0.049 0.000 1.756 47 c CB -0.996 41.521 42.510 0.011 0.000 2.549 47 c HN 0.669 nan 8.230 nan 0.000 0.597 48 W N 4.282 125.346 121.300 -0.393 0.000 2.429 48 W HA 0.545 5.205 4.660 -0.000 0.000 0.314 48 W C -1.118 175.070 176.519 -0.551 0.000 1.062 48 W CA -0.656 56.315 57.345 -0.624 0.000 1.211 48 W CB 1.464 30.323 29.460 -1.001 0.000 1.305 48 W HN 0.572 nan 8.180 nan 0.000 0.476 49 c N 5.730 123.758 118.600 -0.953 0.000 2.411 49 c HA 0.456 5.026 4.570 -0.001 0.000 0.330 49 c C -0.502 173.099 174.090 -0.815 0.000 1.224 49 c CA -0.371 55.572 56.329 -0.644 0.000 1.770 49 c CB 0.348 42.601 42.510 -0.429 0.000 2.297 49 c HN 0.514 nan 8.230 nan 0.000 0.507 50 Y N 1.110 121.286 120.300 -0.206 0.000 2.320 50 Y HA 0.482 5.031 4.550 -0.001 0.000 0.334 50 Y C 0.913 176.745 175.900 -0.112 0.000 1.055 50 Y CA 0.505 58.541 58.100 -0.107 0.000 1.143 50 Y CB 0.817 39.310 38.460 0.055 0.000 1.193 50 Y HN 1.014 nan 8.280 nan 0.000 0.477 51 A N 2.749 125.593 122.820 0.041 0.000 2.739 51 A HA -0.242 4.078 4.320 -0.001 0.000 0.296 51 A C -0.484 177.068 177.584 -0.054 0.000 1.488 51 A CA 0.073 52.111 52.037 0.001 0.000 0.746 51 A CB -2.120 16.901 19.000 0.035 0.000 1.047 51 A HN 0.622 nan 8.150 nan 0.000 0.477 52 L N 0.924 122.074 121.223 -0.123 0.000 2.360 52 L HA 0.527 4.866 4.340 -0.001 0.000 0.276 52 L C -1.965 174.844 176.870 -0.102 0.000 1.121 52 L CA -1.514 53.244 54.840 -0.137 0.000 0.845 52 L CB 0.284 42.216 42.059 -0.212 0.000 1.143 52 L HN 0.197 nan 8.230 nan 0.000 0.452 53 P HA 0.033 nan 4.420 nan 0.000 0.266 53 P C -0.523 176.738 177.300 -0.065 0.000 1.195 53 P CA 0.042 63.105 63.100 -0.061 0.000 0.768 53 P CB 0.409 32.078 31.700 -0.052 0.000 0.838 54 D N 1.280 121.649 120.400 -0.052 0.000 2.324 54 D HA -0.109 4.531 4.640 -0.001 0.000 0.235 54 D C 0.707 176.983 176.300 -0.040 0.000 1.095 54 D CA 0.343 54.313 54.000 -0.049 0.000 0.871 54 D CB -0.959 39.817 40.800 -0.039 0.000 0.906 54 D HN 0.258 nan 8.370 nan 0.000 0.522 55 N N 0.483 119.159 118.700 -0.039 0.000 2.398 55 N HA -0.056 4.684 4.740 -0.001 0.000 0.188 55 N C -0.202 175.286 175.510 -0.036 0.000 1.122 55 N CA -0.086 52.944 53.050 -0.033 0.000 0.866 55 N CB 0.119 38.588 38.487 -0.029 0.000 0.970 55 N HN 0.040 nan 8.380 nan 0.000 0.462 56 V N 2.233 122.118 119.914 -0.048 0.000 2.394 56 V HA 0.353 4.473 4.120 -0.001 0.000 0.282 56 V C -2.101 173.967 176.094 -0.044 0.000 1.031 56 V CA -1.701 60.568 62.300 -0.051 0.000 0.881 56 V CB 1.292 33.069 31.823 -0.076 0.000 0.982 56 V HN 0.025 nan 8.190 nan 0.000 0.451 57 P HA 0.242 nan 4.420 nan 0.000 0.267 57 P C -0.525 176.764 177.300 -0.019 0.000 1.200 57 P CA 0.190 63.281 63.100 -0.016 0.000 0.772 57 P CB 0.360 32.061 31.700 0.003 0.000 0.855 58 I N -1.601 118.955 120.570 -0.022 0.000 2.785 58 I HA 0.694 4.863 4.170 -0.001 0.000 0.302 58 I C -0.121 175.998 176.117 0.003 0.000 1.069 58 I CA -1.887 59.403 61.300 -0.017 0.000 1.045 58 I CB 2.277 40.248 38.000 -0.048 0.000 1.236 58 I HN -0.045 nan 8.210 nan 0.000 0.429 59 R N 3.482 124.003 120.500 0.036 0.000 2.489 59 R HA 0.489 4.829 4.340 -0.001 0.000 0.287 59 R C -0.751 175.564 176.300 0.025 0.000 1.053 59 R CA -0.067 56.028 56.100 -0.007 0.000 1.036 59 R CB 0.531 30.811 30.300 -0.032 0.000 0.966 59 R HN 0.666 nan 8.270 nan 0.000 0.432 60 V N 2.263 122.166 119.914 -0.018 0.000 2.919 60 V HA 0.755 4.875 4.120 -0.001 0.000 0.316 60 V C -2.418 173.683 176.094 0.012 0.000 1.077 60 V CA -2.973 59.338 62.300 0.019 0.000 0.977 60 V CB 1.834 33.663 31.823 0.011 0.000 1.039 60 V HN 0.707 nan 8.190 nan 0.000 0.441 61 P HA 0.541 nan 4.420 nan 0.000 0.265 61 P C 0.306 177.649 177.300 0.072 0.000 1.193 61 P CA 1.494 64.671 63.100 0.128 0.000 0.765 61 P CB 0.457 32.228 31.700 0.118 0.000 0.823 62 G N 1.265 110.128 108.800 0.106 0.000 2.347 62 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.341 62 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.341 62 G C -1.302 173.585 174.900 -0.022 0.000 1.287 62 G CA -1.024 44.103 45.100 0.045 0.000 0.984 62 G HN 0.426 nan 8.290 nan 0.000 0.526 63 K N -0.638 119.750 120.400 -0.020 0.000 2.489 63 K HA 0.266 4.586 4.320 -0.001 0.000 0.278 63 K C 0.726 177.257 176.600 -0.116 0.000 1.000 63 K CA 0.352 56.611 56.287 -0.046 0.000 1.012 63 K CB 0.758 33.240 32.500 -0.030 0.000 0.903 63 K HN 0.783 nan 8.250 nan 0.000 0.485 64 c N 5.407 123.918 118.600 -0.147 0.000 2.566 64 c HA 0.205 4.775 4.570 -0.001 0.000 0.393 64 c C 0.396 174.428 174.090 -0.097 0.000 1.309 64 c CA -0.429 55.808 56.329 -0.152 0.000 1.801 64 c CB -0.814 41.589 42.510 -0.178 0.000 2.493 64 c HN 0.754 nan 8.230 nan 0.000 0.575 65 R N 0.000 120.447 120.500 -0.088 0.000 0.000 65 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 65 R CA 0.000 56.062 56.100 -0.064 0.000 0.000 65 R CB 0.000 30.268 30.300 -0.053 0.000 0.000 65 R HN 0.000 nan 8.270 nan 0.000 0.000