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 1gyy_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHIDIKCFPR ELDEQQKAAL AADITDVIIR HLNSKDSSIS IALQQIQPES DATA SEQUENCE WQAIWDAEIA PQMEALIKKP GYSMNA 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 P HA 0.000 nan 4.420 nan 0.000 0.000 1 P C 0.000 177.362 177.300 0.103 0.000 0.000 1 P CA 0.000 63.137 63.100 0.062 0.000 0.000 1 P CB 0.000 31.722 31.700 0.036 0.000 0.000 2 H N 0.667 119.742 119.070 0.008 0.000 2.539 2 H HA 0.728 4.609 4.556 -1.126 0.000 0.332 2 H C -1.091 174.242 175.328 0.009 0.000 1.031 2 H CA -0.408 55.645 56.048 0.008 0.000 1.206 2 H CB 0.536 30.302 29.762 0.006 0.000 1.446 2 H HN 0.226 nan 8.280 nan 0.000 0.496 3 I N 4.282 124.521 120.570 -0.551 0.000 2.378 3 I HA 0.208 3.703 4.170 -1.124 0.000 0.291 3 I C -0.430 175.402 176.117 -0.476 0.000 0.992 3 I CA -0.385 60.695 61.300 -0.366 0.000 1.154 3 I CB 1.762 39.659 38.000 -0.171 0.000 1.315 3 I HN 0.663 nan 8.210 nan 0.000 0.448 4 D N 6.470 126.707 120.400 -0.271 0.000 2.391 4 D HA 0.601 4.566 4.640 -1.124 0.000 0.245 4 D C -1.032 175.243 176.300 -0.042 0.000 1.069 4 D CA -0.287 53.632 54.000 -0.136 0.000 0.831 4 D CB 1.085 41.864 40.800 -0.036 0.000 1.204 4 D HN 0.356 nan 8.370 nan 0.000 0.503 5 I N 3.739 124.305 120.570 -0.006 0.000 2.355 5 I HA 0.309 3.805 4.170 -1.124 0.000 0.288 5 I C -0.077 176.092 176.117 0.086 0.000 0.999 5 I CA -0.753 60.568 61.300 0.035 0.000 1.163 5 I CB 1.450 39.463 38.000 0.021 0.000 1.316 5 I HN 0.151 nan 8.210 nan 0.000 0.454 6 K N 6.137 126.626 120.400 0.147 0.000 2.206 6 K HA 0.725 4.371 4.320 -1.124 0.000 0.264 6 K C -0.898 175.891 176.600 0.315 0.000 0.967 6 K CA -0.544 55.892 56.287 0.249 0.000 0.844 6 K CB 1.882 34.550 32.500 0.279 0.000 1.099 6 K HN 0.816 nan 8.250 nan 0.000 0.441 7 C N 0.289 119.741 119.300 0.253 0.000 3.318 7 C HA 0.592 4.377 4.460 -1.124 0.000 0.322 7 C C -0.599 174.487 174.990 0.160 0.000 1.398 7 C CA -1.336 57.716 59.018 0.056 0.000 1.339 7 C CB 0.245 27.983 27.740 -0.003 0.000 1.668 7 C HN 0.568 nan 8.230 nan 0.000 0.462 8 F N 1.358 121.210 119.950 -0.163 0.000 2.444 8 F HA 0.464 4.313 4.527 -1.130 0.000 0.331 8 F C -1.788 173.980 175.800 -0.053 0.000 1.167 8 F CA -1.975 55.952 58.000 -0.122 0.000 1.262 8 F CB -0.523 38.354 39.000 -0.205 0.000 1.196 8 F HN 0.360 nan 8.300 nan 0.000 0.583 9 P HA 0.179 nan 4.420 nan 0.000 0.264 9 P C -0.869 176.464 177.300 0.055 0.000 1.193 9 P CA 0.331 63.475 63.100 0.073 0.000 0.763 9 P CB 0.431 32.146 31.700 0.024 0.000 0.810 10 R N 0.739 121.264 120.500 0.042 0.000 2.707 10 R HA 0.579 4.244 4.340 -1.124 0.000 0.272 10 R C -0.302 176.010 176.300 0.020 0.000 1.011 10 R CA -0.771 55.345 56.100 0.027 0.000 0.893 10 R CB 1.329 31.643 30.300 0.023 0.000 1.233 10 R HN 0.324 nan 8.270 nan 0.000 0.464 11 E N 3.212 123.420 120.200 0.013 0.000 2.052 11 E HA 0.384 4.059 4.350 -1.124 0.000 0.283 11 E C -0.742 175.865 176.600 0.011 0.000 1.071 11 E CA -0.132 56.275 56.400 0.011 0.000 0.851 11 E CB 0.374 30.079 29.700 0.007 0.000 1.066 11 E HN 0.390 nan 8.360 nan 0.000 0.396 12 L N 3.317 124.548 121.223 0.013 0.000 2.376 12 L HA 0.402 4.067 4.340 -1.124 0.000 0.275 12 L C -0.331 176.546 176.870 0.012 0.000 0.987 12 L CA -1.291 53.556 54.840 0.012 0.000 0.828 12 L CB 2.081 44.149 42.059 0.015 0.000 1.249 12 L HN 0.810 nan 8.230 nan 0.000 0.409 13 D N 1.344 121.750 120.400 0.010 0.000 2.451 13 D HA 0.087 4.052 4.640 -1.124 0.000 0.259 13 D C 0.712 177.019 176.300 0.010 0.000 1.201 13 D CA -0.443 53.563 54.000 0.010 0.000 1.028 13 D CB 0.917 41.722 40.800 0.008 0.000 1.095 13 D HN 0.311 nan 8.370 nan 0.000 0.539 14 E N -0.664 119.542 120.200 0.010 0.000 2.077 14 E HA -0.233 3.442 4.350 -1.124 0.000 0.193 14 E C 1.747 178.352 176.600 0.010 0.000 0.989 14 E CA 1.037 57.443 56.400 0.011 0.000 0.800 14 E CB -0.216 29.491 29.700 0.010 0.000 0.746 14 E HN 0.698 nan 8.360 nan 0.000 0.452 15 Q N 0.773 120.578 119.800 0.008 0.000 2.084 15 Q HA -0.217 3.449 4.340 -1.124 0.000 0.202 15 Q C 2.132 178.137 176.000 0.008 0.000 0.978 15 Q CA 1.579 57.386 55.803 0.007 0.000 0.844 15 Q CB 0.062 28.804 28.738 0.006 0.000 0.898 15 Q HN 0.287 nan 8.270 nan 0.000 0.426 16 Q N 0.012 119.816 119.800 0.008 0.000 2.084 16 Q HA -0.161 3.504 4.340 -1.124 0.000 0.202 16 Q C 2.057 178.063 176.000 0.009 0.000 0.978 16 Q CA 1.605 57.412 55.803 0.007 0.000 0.844 16 Q CB 0.068 28.811 28.738 0.007 0.000 0.898 16 Q HN 0.276 nan 8.270 nan 0.000 0.426 17 K N 0.228 120.635 120.400 0.011 0.000 2.057 17 K HA -0.127 3.518 4.320 -1.124 0.000 0.207 17 K C 2.085 178.693 176.600 0.012 0.000 1.049 17 K CA 1.238 57.533 56.287 0.013 0.000 0.931 17 K CB -0.177 32.333 32.500 0.016 0.000 0.714 17 K HN 0.145 nan 8.250 nan 0.000 0.440 18 A N 1.295 124.122 122.820 0.011 0.000 1.930 18 A HA -0.056 3.589 4.320 -1.124 0.000 0.217 18 A C 2.326 179.916 177.584 0.010 0.000 1.175 18 A CA 1.676 53.720 52.037 0.011 0.000 0.627 18 A CB -0.571 18.435 19.000 0.011 0.000 0.815 18 A HN 0.328 nan 8.150 nan 0.000 0.443 19 A N -0.341 122.484 122.820 0.008 0.000 1.898 19 A HA 0.026 3.671 4.320 -1.124 0.000 0.216 19 A C 2.107 179.696 177.584 0.007 0.000 1.181 19 A CA 1.624 53.665 52.037 0.007 0.000 0.620 19 A CB -0.612 18.392 19.000 0.006 0.000 0.819 19 A HN 0.733 nan 8.150 nan 0.000 0.442 20 L N 0.030 121.257 121.223 0.007 0.000 2.012 20 L HA -0.088 3.577 4.340 -1.124 0.000 0.210 20 L C 2.587 179.461 176.870 0.006 0.000 1.073 20 L CA 2.398 57.241 54.840 0.006 0.000 0.748 20 L CB -0.932 41.131 42.059 0.006 0.000 0.891 20 L HN 0.325 nan 8.230 nan 0.000 0.431 21 A N -0.423 122.401 122.820 0.008 0.000 1.933 21 A HA -0.097 3.548 4.320 -1.124 0.000 0.218 21 A C 2.451 180.040 177.584 0.009 0.000 1.175 21 A CA 1.937 53.978 52.037 0.007 0.000 0.628 21 A CB -1.197 17.810 19.000 0.011 0.000 0.814 21 A HN 0.628 nan 8.150 nan 0.000 0.444 22 A N -0.310 122.516 122.820 0.010 0.000 1.930 22 A HA -0.135 3.511 4.320 -1.124 0.000 0.217 22 A C 1.792 179.383 177.584 0.011 0.000 1.175 22 A CA 1.849 53.892 52.037 0.010 0.000 0.627 22 A CB -0.511 18.495 19.000 0.009 0.000 0.815 22 A HN 0.427 nan 8.150 nan 0.000 0.443 23 D N -0.093 120.314 120.400 0.011 0.000 2.144 23 D HA -0.094 3.871 4.640 -1.124 0.000 0.200 23 D C 1.866 178.176 176.300 0.016 0.000 0.978 23 D CA 0.772 54.780 54.000 0.013 0.000 0.833 23 D CB -0.156 40.651 40.800 0.011 0.000 0.961 23 D HN 0.317 nan 8.370 nan 0.000 0.470 24 I N 0.868 121.445 120.570 0.011 0.000 2.226 24 I HA -0.198 3.297 4.170 -1.124 0.000 0.245 24 I C 2.214 178.340 176.117 0.016 0.000 1.100 24 I CA 1.093 62.399 61.300 0.010 0.000 1.374 24 I CB -1.259 36.740 38.000 -0.002 0.000 1.057 24 I HN 0.012 nan 8.210 nan 0.000 0.413 25 T N 0.985 115.547 114.554 0.014 0.000 2.665 25 T HA -0.199 3.477 4.350 -1.124 0.000 0.268 25 T C 1.506 176.220 174.700 0.024 0.000 1.035 25 T CA 1.814 63.925 62.100 0.017 0.000 1.151 25 T CB -0.243 68.633 68.868 0.015 0.000 0.862 25 T HN 0.281 nan 8.240 nan 0.000 0.438 26 D N 0.508 120.922 120.400 0.023 0.000 2.144 26 D HA -0.030 3.935 4.640 -1.124 0.000 0.200 26 D C 2.238 178.562 176.300 0.041 0.000 0.978 26 D CA 0.486 54.500 54.000 0.023 0.000 0.833 26 D CB -0.508 40.302 40.800 0.017 0.000 0.961 26 D HN 0.208 nan 8.370 nan 0.000 0.470 27 V N 1.502 121.454 119.914 0.064 0.000 2.343 27 V HA -0.212 3.233 4.120 -1.124 0.000 0.247 27 V C 2.436 178.630 176.094 0.167 0.000 1.051 27 V CA 0.984 63.365 62.300 0.135 0.000 1.036 27 V CB -0.202 31.684 31.823 0.104 0.000 0.654 27 V HN 0.190 nan 8.190 nan 0.000 0.451 28 I N -0.362 120.262 120.570 0.090 0.000 2.226 28 I HA -0.208 3.287 4.170 -1.124 0.000 0.245 28 I C 2.363 178.519 176.117 0.066 0.000 1.100 28 I CA 1.809 63.156 61.300 0.078 0.000 1.374 28 I CB -0.869 37.155 38.000 0.039 0.000 1.057 28 I HN 0.273 nan 8.210 nan 0.000 0.413 29 I N 0.519 121.112 120.570 0.039 0.000 2.163 29 I HA -0.328 3.167 4.170 -1.124 0.000 0.243 29 I C 2.790 178.903 176.117 -0.008 0.000 1.085 29 I CA 1.406 62.716 61.300 0.015 0.000 1.347 29 I CB -0.375 37.629 38.000 0.007 0.000 1.044 29 I HN 0.196 nan 8.210 nan 0.000 0.408 30 R N -0.427 120.054 120.500 -0.031 0.000 2.073 30 R HA -0.146 3.519 4.340 -1.124 0.000 0.234 30 R C 2.295 178.454 176.300 -0.235 0.000 1.134 30 R CA 1.262 57.272 56.100 -0.149 0.000 0.952 30 R CB -0.354 29.805 30.300 -0.235 0.000 0.850 30 R HN 0.499 nan 8.270 nan 0.000 0.433 31 H N -0.581 118.488 119.070 -0.001 0.000 2.497 31 H HA 0.111 3.994 4.556 -1.122 0.000 0.282 31 H C 1.660 176.988 175.328 -0.001 0.000 1.003 31 H CA 0.860 56.907 56.048 -0.001 0.000 1.307 31 H CB 0.516 30.277 29.762 -0.002 0.000 1.437 31 H HN 0.150 nan 8.280 nan 0.000 0.544 32 L N 0.185 121.467 121.223 0.097 0.000 2.766 32 L HA 0.092 3.757 4.340 -1.124 0.000 0.242 32 L C 0.116 177.003 176.870 0.029 0.000 1.136 32 L CA -0.024 54.851 54.840 0.058 0.000 0.933 32 L CB 0.272 42.364 42.059 0.054 0.000 1.241 32 L HN 0.115 nan 8.230 nan 0.000 0.522 33 N N 0.315 119.023 118.700 0.013 0.000 2.747 33 N HA -0.173 3.893 4.740 -1.124 0.000 0.249 33 N C 0.288 175.802 175.510 0.007 0.000 1.107 33 N CA 0.938 53.989 53.050 0.001 0.000 0.707 33 N CB -1.191 37.296 38.487 -0.001 0.000 1.054 33 N HN 0.285 nan 8.380 nan 0.000 0.555 34 S N -0.108 115.600 115.700 0.013 0.000 2.617 34 S HA 0.314 4.110 4.470 -1.124 0.000 0.269 34 S C 0.389 174.996 174.600 0.012 0.000 1.292 34 S CA -0.346 57.863 58.200 0.015 0.000 1.010 34 S CB 0.888 64.102 63.200 0.022 0.000 0.944 34 S HN 0.037 nan 8.310 nan 0.000 0.536 35 K N 2.494 122.901 120.400 0.012 0.000 2.118 35 K HA 0.158 3.804 4.320 -1.124 0.000 0.267 35 K C 0.782 177.390 176.600 0.014 0.000 0.991 35 K CA -0.379 55.914 56.287 0.011 0.000 0.916 35 K CB 0.966 33.472 32.500 0.010 0.000 1.041 35 K HN 0.795 nan 8.250 nan 0.000 0.455 36 D N 1.286 121.694 120.400 0.012 0.000 2.116 36 D HA -0.211 3.754 4.640 -1.124 0.000 0.193 36 D C 1.367 177.678 176.300 0.018 0.000 0.998 36 D CA 2.363 56.372 54.000 0.015 0.000 0.836 36 D CB 0.251 41.058 40.800 0.012 0.000 0.951 36 D HN 0.547 nan 8.370 nan 0.000 0.449 37 S N -1.190 114.519 115.700 0.016 0.000 2.442 37 S HA -0.092 3.703 4.470 -1.124 0.000 0.236 37 S C 1.963 176.577 174.600 0.022 0.000 1.007 37 S CA 1.033 59.243 58.200 0.017 0.000 0.965 37 S CB -0.272 62.936 63.200 0.013 0.000 0.773 37 S HN 0.153 nan 8.310 nan 0.000 0.504 38 S N 1.163 116.877 115.700 0.023 0.000 2.489 38 S HA 0.301 4.096 4.470 -1.124 0.000 0.228 38 S C 0.591 175.216 174.600 0.041 0.000 0.995 38 S CA 0.207 58.424 58.200 0.028 0.000 0.934 38 S CB -0.367 62.848 63.200 0.025 0.000 0.771 38 S HN 0.530 nan 8.310 nan 0.000 0.522 39 I N 2.564 123.158 120.570 0.040 0.000 2.331 39 I HA 0.246 3.741 4.170 -1.124 0.000 0.292 39 I C 0.017 176.172 176.117 0.064 0.000 0.998 39 I CA -0.337 60.991 61.300 0.048 0.000 1.267 39 I CB 1.272 39.290 38.000 0.031 0.000 1.386 39 I HN 0.070 nan 8.210 nan 0.000 0.476 40 S N 6.918 122.682 115.700 0.107 0.000 2.542 40 S HA 0.833 4.628 4.470 -1.124 0.000 0.293 40 S C -0.762 173.892 174.600 0.089 0.000 1.089 40 S CA -0.795 57.498 58.200 0.156 0.000 0.961 40 S CB 2.104 65.458 63.200 0.257 0.000 1.062 40 S HN 0.458 nan 8.310 nan 0.000 0.483 41 I N 1.280 121.881 120.570 0.050 0.000 2.534 41 I HA 0.641 4.136 4.170 -1.124 0.000 0.288 41 I C -0.339 175.783 176.117 0.007 0.000 1.077 41 I CA -0.926 60.342 61.300 -0.053 0.000 1.051 41 I CB 2.052 40.033 38.000 -0.032 0.000 1.234 41 I HN 0.908 nan 8.210 nan 0.000 0.425 42 A N 6.064 128.865 122.820 -0.031 0.000 2.337 42 A HA 0.879 4.525 4.320 -1.124 0.000 0.329 42 A C -1.321 176.275 177.584 0.021 0.000 1.146 42 A CA -0.498 51.567 52.037 0.047 0.000 0.800 42 A CB 1.567 20.638 19.000 0.118 0.000 1.220 42 A HN 0.611 nan 8.150 nan 0.000 0.472 43 L N 1.631 122.880 121.223 0.042 0.000 2.372 43 L HA 0.450 4.116 4.340 -1.124 0.000 0.273 43 L C -0.645 176.264 176.870 0.065 0.000 0.989 43 L CA 0.182 55.050 54.840 0.046 0.000 0.841 43 L CB 1.478 43.560 42.059 0.038 0.000 1.225 43 L HN 0.757 nan 8.230 nan 0.000 0.414 44 Q N 4.532 124.382 119.800 0.083 0.000 2.333 44 Q HA 0.423 4.089 4.340 -1.124 0.000 0.265 44 Q C -1.104 174.975 176.000 0.132 0.000 0.989 44 Q CA -0.503 55.359 55.803 0.099 0.000 0.842 44 Q CB 2.168 30.966 28.738 0.100 0.000 1.262 44 Q HN 0.574 nan 8.270 nan 0.000 0.451 45 Q N 2.686 122.557 119.800 0.119 0.000 2.296 45 Q HA 0.358 4.023 4.340 -1.124 0.000 0.257 45 Q C -0.489 175.613 176.000 0.170 0.000 0.942 45 Q CA -0.211 55.677 55.803 0.142 0.000 0.939 45 Q CB 1.163 29.959 28.738 0.098 0.000 1.198 45 Q HN 0.420 nan 8.270 nan 0.000 0.429 46 I N 2.978 123.706 120.570 0.264 0.000 2.404 46 I HA 0.182 3.677 4.170 -1.124 0.000 0.293 46 I C 0.297 176.555 176.117 0.235 0.000 0.992 46 I CA -0.826 60.657 61.300 0.304 0.000 1.149 46 I CB 1.446 39.771 38.000 0.542 0.000 1.315 46 I HN 0.470 nan 8.210 nan 0.000 0.446 47 Q N 6.928 126.793 119.800 0.109 0.000 2.392 47 Q HA 0.151 3.816 4.340 -1.124 0.000 0.262 47 Q C -1.526 174.395 176.000 -0.131 0.000 1.003 47 Q CA -1.433 54.345 55.803 -0.042 0.000 0.888 47 Q CB 0.564 29.286 28.738 -0.027 0.000 1.260 47 Q HN 0.324 nan 8.270 nan 0.000 0.435 48 P HA -0.179 nan 4.420 nan 0.000 0.216 48 P C 0.344 177.555 177.300 -0.148 0.000 1.150 48 P CA 1.389 64.073 63.100 -0.694 0.000 0.837 48 P CB 0.337 31.506 31.700 -0.884 0.000 0.786 49 E N -0.954 119.193 120.200 -0.087 0.000 2.409 49 E HA -0.047 3.628 4.350 -1.124 0.000 0.198 49 E C 1.356 177.997 176.600 0.069 0.000 1.024 49 E CA 0.903 57.302 56.400 -0.001 0.000 0.861 49 E CB -0.855 28.835 29.700 -0.016 0.000 0.788 49 E HN 0.178 nan 8.360 nan 0.000 0.521 50 S N -0.329 115.438 115.700 0.112 0.000 2.557 50 S HA 0.066 3.861 4.470 -1.124 0.000 0.223 50 S C 0.548 175.289 174.600 0.234 0.000 0.969 50 S CA -0.633 57.651 58.200 0.139 0.000 0.927 50 S CB -0.131 63.138 63.200 0.114 0.000 0.806 50 S HN 0.451 nan 8.310 nan 0.000 0.489 51 W N 2.232 123.611 121.300 0.132 0.000 2.436 51 W HA -0.118 3.887 4.660 -1.092 0.000 0.284 51 W C 1.911 178.567 176.519 0.228 0.000 1.225 51 W CA 1.146 58.633 57.345 0.237 0.000 1.271 51 W CB -0.051 29.639 29.460 0.384 0.000 1.114 51 W HN 0.379 nan 8.180 nan 0.000 0.559 52 Q N 1.188 121.129 119.800 0.236 0.000 2.135 52 Q HA -0.184 3.481 4.340 -1.124 0.000 0.204 52 Q C 2.223 178.287 176.000 0.107 0.000 0.981 52 Q CA 2.872 58.771 55.803 0.160 0.000 0.856 52 Q CB -0.705 28.102 28.738 0.115 0.000 0.902 52 Q HN 0.154 nan 8.270 nan 0.000 0.425 53 A N 0.057 122.905 122.820 0.048 0.000 1.933 53 A HA -0.131 3.514 4.320 -1.124 0.000 0.218 53 A C 1.890 179.432 177.584 -0.070 0.000 1.175 53 A CA 1.413 53.455 52.037 0.007 0.000 0.628 53 A CB -0.564 18.440 19.000 0.008 0.000 0.814 53 A HN 0.456 nan 8.150 nan 0.000 0.444 54 I N -1.292 119.155 120.570 -0.205 0.000 2.252 54 I HA -0.217 3.278 4.170 -1.124 0.000 0.245 54 I C 2.408 178.347 176.117 -0.297 0.000 1.102 54 I CA 0.725 61.797 61.300 -0.380 0.000 1.385 54 I CB -1.497 35.981 38.000 -0.870 0.000 1.064 54 I HN 0.731 nan 8.210 nan 0.000 0.414 55 W N 2.795 123.844 121.300 -0.419 0.000 2.335 55 W HA -0.260 4.373 4.660 -0.045 0.000 0.311 55 W C 1.895 178.345 176.519 -0.116 0.000 1.213 55 W CA 1.863 59.090 57.345 -0.196 0.000 1.274 55 W CB -0.302 29.130 29.460 -0.047 0.000 1.148 55 W HN 0.206 nan 8.180 nan 0.000 0.498 56 D N 0.208 120.681 120.400 0.122 0.000 2.144 56 D HA -0.092 3.874 4.640 -1.124 0.000 0.200 56 D C 2.255 178.510 176.300 -0.074 0.000 0.978 56 D CA 1.936 55.964 54.000 0.046 0.000 0.833 56 D CB -0.644 40.215 40.800 0.098 0.000 0.961 56 D HN 0.200 nan 8.370 nan 0.000 0.470 57 A N 0.311 123.076 122.820 -0.092 0.000 1.943 57 A HA -0.014 3.632 4.320 -1.124 0.000 0.213 57 A C 1.865 179.368 177.584 -0.136 0.000 1.181 57 A CA 0.773 52.751 52.037 -0.098 0.000 0.653 57 A CB 0.231 19.185 19.000 -0.077 0.000 0.833 57 A HN -0.042 nan 8.150 nan 0.000 0.451 58 E N -0.983 119.106 120.200 -0.184 0.000 2.399 58 E HA 0.242 3.917 4.350 -1.124 0.000 0.205 58 E C 1.582 178.033 176.600 -0.248 0.000 0.906 58 E CA 0.349 56.639 56.400 -0.183 0.000 0.998 58 E CB 0.246 29.845 29.700 -0.167 0.000 1.002 58 E HN 0.650 nan 8.360 nan 0.000 0.501 59 I N 0.577 120.915 120.570 -0.387 0.000 2.962 59 I HA 0.080 3.575 4.170 -1.124 0.000 0.246 59 I C 2.403 178.121 176.117 -0.665 0.000 1.091 59 I CA 0.692 61.666 61.300 -0.545 0.000 1.469 59 I CB -0.353 37.223 38.000 -0.706 0.000 1.324 59 I HN -0.085 nan 8.210 nan 0.000 0.461 60 A N 2.105 124.374 122.820 -0.919 0.000 1.892 60 A HA -0.130 3.516 4.320 -1.124 0.000 0.218 60 A C -0.062 177.333 177.584 -0.314 0.000 1.188 60 A CA 2.037 53.688 52.037 -0.644 0.000 0.631 60 A CB -2.124 16.568 19.000 -0.514 0.000 0.822 60 A HN 0.324 nan 8.150 nan 0.000 0.447 61 P HA -0.062 nan 4.420 nan 0.000 0.225 61 P C 0.795 178.013 177.300 -0.137 0.000 1.156 61 P CA 0.975 63.986 63.100 -0.147 0.000 0.787 61 P CB -0.003 31.627 31.700 -0.116 0.000 0.802 62 Q N -1.700 117.998 119.800 -0.170 0.000 2.198 62 Q HA 0.222 3.888 4.340 -1.124 0.000 0.209 62 Q C 1.540 177.452 176.000 -0.146 0.000 0.848 62 Q CA -0.314 55.406 55.803 -0.137 0.000 0.974 62 Q CB -0.051 28.607 28.738 -0.134 0.000 1.115 62 Q HN 0.054 nan 8.270 nan 0.000 0.494 63 M N 1.290 120.786 119.600 -0.174 0.000 2.073 63 M HA -0.247 3.558 4.480 -1.124 0.000 0.258 63 M C 1.575 177.808 176.300 -0.111 0.000 1.070 63 M CA 1.985 57.182 55.300 -0.171 0.000 1.103 63 M CB -0.009 32.489 32.600 -0.170 0.000 1.321 63 M HN 0.140 nan 8.290 nan 0.000 0.405 64 E N -0.907 119.243 120.200 -0.083 0.000 2.153 64 E HA -0.157 3.519 4.350 -1.124 0.000 0.194 64 E C 1.799 178.366 176.600 -0.056 0.000 0.988 64 E CA 1.142 57.507 56.400 -0.059 0.000 0.811 64 E CB -0.245 29.427 29.700 -0.047 0.000 0.746 64 E HN 0.665 nan 8.360 nan 0.000 0.466 65 A N 0.866 123.648 122.820 -0.063 0.000 2.067 65 A HA 0.029 3.675 4.320 -1.124 0.000 0.217 65 A C 1.129 178.679 177.584 -0.058 0.000 1.156 65 A CA 0.031 52.035 52.037 -0.055 0.000 0.683 65 A CB -0.248 18.719 19.000 -0.054 0.000 0.808 65 A HN 0.073 nan 8.150 nan 0.000 0.455 66 L N 0.465 121.644 121.223 -0.073 0.000 2.543 66 L HA -0.036 3.629 4.340 -1.124 0.000 0.285 66 L C 1.635 178.473 176.870 -0.053 0.000 1.236 66 L CA 0.098 54.896 54.840 -0.069 0.000 0.871 66 L CB 0.398 42.405 42.059 -0.087 0.000 1.121 66 L HN 0.598 nan 8.230 nan 0.000 0.501 67 I N -0.642 119.900 120.570 -0.047 0.000 3.059 67 I HA 0.090 3.585 4.170 -1.124 0.000 0.270 67 I C 0.698 176.791 176.117 -0.039 0.000 1.238 67 I CA 0.647 61.922 61.300 -0.042 0.000 1.478 67 I CB -0.034 37.939 38.000 -0.045 0.000 1.097 67 I HN 0.509 nan 8.210 nan 0.000 0.455 68 K N 1.913 122.291 120.400 -0.037 0.000 2.565 68 K HA 0.428 4.074 4.320 -1.124 0.000 0.249 68 K C -1.206 175.375 176.600 -0.031 0.000 0.958 68 K CA -0.661 55.609 56.287 -0.027 0.000 0.806 68 K CB 1.674 34.163 32.500 -0.017 0.000 1.194 68 K HN -0.113 nan 8.250 nan 0.000 0.434 69 K N 3.552 123.932 120.400 -0.033 0.000 2.144 69 K HA 0.361 4.006 4.320 -1.124 0.000 0.270 69 K C -2.285 174.297 176.600 -0.031 0.000 1.005 69 K CA -1.671 54.586 56.287 -0.050 0.000 0.932 69 K CB 0.601 33.071 32.500 -0.049 0.000 1.021 69 K HN 0.442 nan 8.250 nan 0.000 0.462 70 P HA 0.053 nan 4.420 nan 0.000 0.271 70 P C 0.206 177.481 177.300 -0.043 0.000 1.216 70 P CA -0.255 62.799 63.100 -0.077 0.000 0.776 70 P CB 1.161 32.645 31.700 -0.359 0.000 0.881 71 G N 1.695 110.531 108.800 0.060 0.000 2.623 71 G HA2 -0.020 3.265 3.960 -1.124 0.000 0.214 71 G HA3 -0.020 3.265 3.960 -1.124 0.000 0.214 71 G C 0.401 175.373 174.900 0.119 0.000 1.138 71 G CA 0.204 45.355 45.100 0.085 0.000 0.794 71 G HN 0.663 nan 8.290 nan 0.000 0.535 72 Y N -0.277 120.082 120.300 0.098 0.000 2.458 72 Y HA 0.763 4.648 4.550 -1.108 0.000 0.322 72 Y C -0.060 175.904 175.900 0.107 0.000 1.259 72 Y CA -1.897 56.241 58.100 0.064 0.000 1.302 72 Y CB 1.208 39.684 38.460 0.027 0.000 1.314 72 Y HN -0.084 nan 8.280 nan 0.000 0.509 73 S N 1.200 116.900 115.700 -0.000 0.000 2.541 73 S HA 0.474 4.270 4.470 -1.124 0.000 0.280 73 S C -0.487 173.841 174.600 -0.452 0.000 1.112 73 S CA -1.007 57.061 58.200 -0.221 0.000 0.925 73 S CB 0.942 64.136 63.200 -0.011 0.000 1.067 73 S HN 0.851 nan 8.310 nan 0.000 0.479 74 M N 3.379 122.271 119.600 -1.180 0.000 2.475 74 M HA 0.310 4.115 4.480 -1.124 0.000 0.283 74 M C 0.221 176.249 176.300 -0.454 0.000 1.165 74 M CA 0.039 54.805 55.300 -0.890 0.000 0.976 74 M CB -0.253 31.551 32.600 -1.326 0.000 1.428 74 M HN 0.509 nan 8.290 nan 0.000 0.495 75 N N 1.243 119.825 118.700 -0.196 0.000 2.646 75 N HA 0.381 4.447 4.740 -1.124 0.000 0.303 75 N C -0.981 174.535 175.510 0.010 0.000 1.921 75 N CA -0.075 52.971 53.050 -0.007 0.000 0.872 75 N CB 0.602 39.177 38.487 0.148 0.000 1.327 75 N HN 0.214 nan 8.380 nan 0.000 0.492 76 A N 0.000 122.806 122.820 -0.023 0.000 2.254 76 A HA 0.000 3.645 4.320 -1.124 0.000 0.244 76 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 76 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486