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 1nys_1_C DATA FIRST_RESID 25 DATA SEQUENCE ETREcIYYNA NWELERTNQS GLERcEGEQD KRLHcYASWR NSSGTIELVK DATA SEQUENCE KGcWLDDFNc YDRQEcVATE ENPQVYFccc EGNFcNERFT HL 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.588 176.600 -0.021 0.000 1.382 25 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 25 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 26 T N -0.803 113.739 114.554 -0.020 0.000 2.913 26 T HA 0.687 5.037 4.350 0.000 0.000 0.287 26 T C 0.150 174.819 174.700 -0.053 0.000 1.008 26 T CA -0.023 62.059 62.100 -0.030 0.000 1.067 26 T CB 0.969 69.826 68.868 -0.019 0.000 0.996 26 T HN 0.880 nan 8.240 nan 0.000 0.513 27 R N 1.616 122.072 120.500 -0.073 0.000 2.564 27 R HA 0.465 4.805 4.340 0.000 0.000 0.284 27 R C -1.059 175.144 176.300 -0.161 0.000 1.031 27 R CA -0.490 55.538 56.100 -0.120 0.000 0.904 27 R CB 1.576 31.817 30.300 -0.100 0.000 1.199 27 R HN 0.852 nan 8.270 nan 0.000 0.443 28 E N 2.579 122.587 120.200 -0.320 0.000 2.299 28 E HA 0.627 4.977 4.350 0.000 0.000 0.265 28 E C -1.108 175.107 176.600 -0.643 0.000 0.911 28 E CA -1.014 55.136 56.400 -0.416 0.000 0.789 28 E CB 2.394 31.811 29.700 -0.473 0.000 1.246 28 E HN 0.496 nan 8.360 nan 0.000 0.427 29 c N 1.079 119.464 118.600 -0.359 0.000 3.239 29 c HA 0.354 4.924 4.570 0.000 0.000 0.329 29 c C -0.703 173.465 174.090 0.130 0.000 1.252 29 c CA -0.761 55.462 56.329 -0.177 0.000 1.323 29 c CB 1.000 43.473 42.510 -0.062 0.000 1.663 29 c HN 0.686 nan 8.230 nan 0.000 0.487 30 I N 2.542 123.255 120.570 0.239 0.000 2.618 30 I HA 0.139 4.309 4.170 0.000 0.000 0.284 30 I C -0.105 176.121 176.117 0.182 0.000 1.146 30 I CA 0.614 62.063 61.300 0.248 0.000 1.425 30 I CB -0.092 38.019 38.000 0.186 0.000 1.383 30 I HN 0.575 nan 8.210 nan 0.000 0.562 31 Y N 7.245 127.606 120.300 0.100 0.000 2.457 31 Y HA 0.633 5.183 4.550 0.000 0.000 0.333 31 Y C -1.183 174.822 175.900 0.176 0.000 1.119 31 Y CA -0.894 57.258 58.100 0.088 0.000 1.143 31 Y CB 1.178 39.684 38.460 0.077 0.000 1.230 31 Y HN 0.522 nan 8.280 nan 0.000 0.469 32 Y N 3.823 123.620 120.300 -0.838 0.000 2.573 32 Y HA 0.283 4.833 4.550 0.000 0.000 0.328 32 Y C -1.720 173.866 175.900 -0.523 0.000 1.170 32 Y CA -1.076 56.736 58.100 -0.480 0.000 1.078 32 Y CB 1.553 39.890 38.460 -0.204 0.000 1.341 32 Y HN 0.775 nan 8.280 nan 0.000 0.459 33 N N 3.490 121.656 118.700 -0.890 0.000 2.571 33 N HA 0.479 5.219 4.740 0.000 0.000 0.286 33 N C -0.174 175.138 175.510 -0.329 0.000 1.138 33 N CA 0.417 53.248 53.050 -0.366 0.000 0.859 33 N CB 1.535 39.980 38.487 -0.069 0.000 1.414 33 N HN 0.797 nan 8.380 nan 0.000 0.529 34 A N 2.767 125.544 122.820 -0.072 0.000 2.070 34 A HA -0.112 4.208 4.320 0.000 0.000 0.220 34 A C 1.336 179.017 177.584 0.161 0.000 1.159 34 A CA 1.294 53.419 52.037 0.147 0.000 0.656 34 A CB -0.242 18.912 19.000 0.257 0.000 0.800 34 A HN 0.682 nan 8.150 nan 0.000 0.453 35 N N 0.163 118.907 118.700 0.073 0.000 2.453 35 N HA 0.070 4.811 4.740 0.000 0.000 0.270 35 N C 1.040 176.504 175.510 -0.076 0.000 1.195 35 N CA -0.152 52.872 53.050 -0.044 0.000 0.902 35 N CB -0.144 38.338 38.487 -0.009 0.000 1.186 35 N HN 0.660 nan 8.380 nan 0.000 0.510 36 W N -0.458 120.803 121.300 -0.065 0.000 2.350 36 W HA -0.094 4.566 4.660 0.000 0.000 0.289 36 W C 0.851 177.370 176.519 0.000 0.000 1.215 36 W CA 0.542 57.870 57.345 -0.028 0.000 1.236 36 W CB -0.672 28.754 29.460 -0.057 0.000 1.130 36 W HN 0.214 nan 8.180 nan 0.000 0.541 37 E N 1.125 120.776 120.200 -0.915 0.000 2.001 37 E HA -0.198 4.152 4.350 0.000 0.000 0.195 37 E C 2.485 178.898 176.600 -0.312 0.000 1.002 37 E CA 2.015 57.948 56.400 -0.778 0.000 0.819 37 E CB -0.680 28.410 29.700 -1.016 0.000 0.769 37 E HN 0.201 nan 8.360 nan 0.000 0.454 38 L N 0.965 122.032 121.223 -0.261 0.000 2.043 38 L HA -0.230 4.110 4.340 0.000 0.000 0.212 38 L C 2.243 179.071 176.870 -0.071 0.000 1.075 38 L CA 1.327 56.086 54.840 -0.134 0.000 0.752 38 L CB -0.449 41.546 42.059 -0.106 0.000 0.891 38 L HN 0.180 nan 8.230 nan 0.000 0.432 39 E N -0.069 120.102 120.200 -0.048 0.000 2.418 39 E HA -0.099 4.251 4.350 0.000 0.000 0.197 39 E C 0.032 176.659 176.600 0.045 0.000 1.026 39 E CA -0.102 56.308 56.400 0.017 0.000 0.862 39 E CB 0.157 29.891 29.700 0.057 0.000 0.799 39 E HN 0.224 nan 8.360 nan 0.000 0.518 40 R N 0.566 121.087 120.500 0.036 0.000 3.332 40 R HA -0.133 4.207 4.340 0.000 0.000 0.263 40 R C -0.649 175.728 176.300 0.129 0.000 1.053 40 R CA 1.154 57.298 56.100 0.073 0.000 0.705 40 R CB -2.619 27.707 30.300 0.044 0.000 1.166 40 R HN 0.315 nan 8.270 nan 0.000 0.427 41 T N -3.485 111.196 114.554 0.212 0.000 2.930 41 T HA 0.571 4.922 4.350 0.000 0.000 0.290 41 T C 0.217 175.094 174.700 0.295 0.000 1.052 41 T CA -1.197 61.035 62.100 0.221 0.000 1.017 41 T CB 1.731 70.765 68.868 0.276 0.000 1.137 41 T HN 0.082 nan 8.240 nan 0.000 0.511 42 N N 1.364 120.155 118.700 0.151 0.000 2.416 42 N HA 0.032 4.772 4.740 0.000 0.000 0.246 42 N C 1.022 176.574 175.510 0.071 0.000 1.260 42 N CA -0.137 52.950 53.050 0.061 0.000 0.897 42 N CB 0.991 39.464 38.487 -0.024 0.000 1.110 42 N HN 0.887 nan 8.380 nan 0.000 0.439 43 Q N 0.251 119.856 119.800 -0.326 0.000 2.269 43 Q HA 0.023 4.363 4.340 0.000 0.000 0.201 43 Q C 0.042 175.864 176.000 -0.297 0.000 0.946 43 Q CA 0.672 56.088 55.803 -0.644 0.000 0.877 43 Q CB 0.375 28.219 28.738 -1.490 0.000 0.963 43 Q HN 0.553 nan 8.270 nan 0.000 0.472 44 S N -2.777 112.924 115.700 0.002 0.000 2.694 44 S HA 0.687 5.157 4.470 0.000 0.000 0.273 44 S C -1.039 173.682 174.600 0.203 0.000 1.180 44 S CA -0.169 58.170 58.200 0.231 0.000 0.864 44 S CB 1.219 64.586 63.200 0.278 0.000 1.198 44 S HN 0.691 nan 8.310 nan 0.000 0.499 45 G N 0.159 109.079 108.800 0.200 0.000 2.331 45 G HA2 0.139 4.099 3.960 0.000 0.000 0.479 45 G HA3 0.139 4.099 3.960 0.000 0.000 0.479 45 G C -1.161 173.860 174.900 0.202 0.000 1.262 45 G CA -0.363 44.819 45.100 0.137 0.000 1.029 45 G HN 1.468 nan 8.290 nan 0.000 0.487 46 L N -1.332 119.996 121.223 0.174 0.000 2.416 46 L HA 1.005 5.345 4.340 0.000 0.000 0.263 46 L C -0.205 176.751 176.870 0.144 0.000 1.065 46 L CA -0.614 54.371 54.840 0.242 0.000 0.798 46 L CB 1.881 44.155 42.059 0.358 0.000 1.267 46 L HN 0.941 nan 8.230 nan 0.000 0.467 47 E N 1.210 121.486 120.200 0.127 0.000 2.274 47 E HA 0.361 4.711 4.350 0.000 0.000 0.269 47 E C -1.329 175.290 176.600 0.031 0.000 0.891 47 E CA -0.742 55.692 56.400 0.056 0.000 0.784 47 E CB 1.875 31.651 29.700 0.127 0.000 1.225 47 E HN 0.692 nan 8.360 nan 0.000 0.412 48 R N 2.703 123.208 120.500 0.009 0.000 2.265 48 R HA 0.308 4.648 4.340 0.000 0.000 0.314 48 R C -0.545 175.755 176.300 -0.001 0.000 1.053 48 R CA -0.436 55.658 56.100 -0.010 0.000 0.931 48 R CB 0.629 30.925 30.300 -0.006 0.000 1.024 48 R HN 0.474 nan 8.270 nan 0.000 0.457 49 c N 3.320 121.914 118.600 -0.010 0.000 2.373 49 c HA 0.178 4.748 4.570 0.000 0.000 0.354 49 c C 0.738 174.823 174.090 -0.008 0.000 1.249 49 c CA -0.689 55.645 56.329 0.008 0.000 1.784 49 c CB -0.769 41.746 42.510 0.009 0.000 2.408 49 c HN 0.768 nan 8.230 nan 0.000 0.542 50 E N 2.893 123.092 120.200 -0.002 0.000 2.191 50 E HA 0.764 5.114 4.350 0.000 0.000 0.274 50 E C 0.092 176.685 176.600 -0.011 0.000 0.948 50 E CA -0.402 55.992 56.400 -0.009 0.000 0.802 50 E CB 1.756 31.452 29.700 -0.006 0.000 1.137 50 E HN 0.723 nan 8.360 nan 0.000 0.397 51 G N 1.955 110.744 108.800 -0.018 0.000 2.896 51 G HA2 0.190 4.150 3.960 0.000 0.000 0.247 51 G HA3 0.190 4.150 3.960 0.000 0.000 0.247 51 G C -0.899 173.990 174.900 -0.019 0.000 1.187 51 G CA -0.654 44.433 45.100 -0.022 0.000 0.837 51 G HN 0.472 nan 8.290 nan 0.000 0.559 52 E N 0.886 121.074 120.200 -0.020 0.000 2.354 52 E HA 0.405 4.755 4.350 0.000 0.000 0.269 52 E C 1.735 178.330 176.600 -0.008 0.000 1.036 52 E CA 0.351 56.744 56.400 -0.012 0.000 0.876 52 E CB 1.144 30.840 29.700 -0.008 0.000 1.009 52 E HN 0.704 nan 8.360 nan 0.000 0.416 53 Q N 2.669 122.467 119.800 -0.003 0.000 2.094 53 Q HA -0.346 3.994 4.340 0.000 0.000 0.217 53 Q C 1.565 177.566 176.000 0.002 0.000 1.046 53 Q CA 3.353 59.156 55.803 -0.000 0.000 0.911 53 Q CB -1.512 27.228 28.738 0.003 0.000 1.038 53 Q HN 0.825 nan 8.270 nan 0.000 0.422 54 D N -0.457 119.948 120.400 0.008 0.000 2.513 54 D HA 0.322 4.962 4.640 0.000 0.000 0.222 54 D C 0.382 176.695 176.300 0.022 0.000 1.210 54 D CA 0.070 54.079 54.000 0.015 0.000 0.825 54 D CB 0.356 41.169 40.800 0.021 0.000 1.037 54 D HN 0.416 nan 8.370 nan 0.000 0.506 55 K N 0.754 121.162 120.400 0.014 0.000 2.118 55 K HA 0.496 4.816 4.320 0.000 0.000 0.264 55 K C 0.335 176.922 176.600 -0.021 0.000 1.000 55 K CA -0.481 55.819 56.287 0.022 0.000 0.929 55 K CB 1.570 34.082 32.500 0.020 0.000 1.021 55 K HN 0.267 nan 8.250 nan 0.000 0.463 56 R N 1.199 121.680 120.500 -0.031 0.000 2.582 56 R HA 0.335 4.675 4.340 0.000 0.000 0.271 56 R C -0.070 175.999 176.300 -0.384 0.000 1.078 56 R CA -0.392 55.603 56.100 -0.175 0.000 1.127 56 R CB 0.282 30.473 30.300 -0.182 0.000 1.038 56 R HN 0.363 nan 8.270 nan 0.000 0.500 57 L N 2.988 123.932 121.223 -0.465 0.000 2.356 57 L HA 0.444 4.784 4.340 0.000 0.000 0.277 57 L C -0.127 176.444 176.870 -0.498 0.000 0.996 57 L CA -0.769 53.817 54.840 -0.423 0.000 0.822 57 L CB 1.500 43.459 42.059 -0.167 0.000 1.256 57 L HN 0.546 nan 8.230 nan 0.000 0.413 58 H N 0.678 119.823 119.070 0.125 0.000 2.995 58 H HA 0.634 5.190 4.556 0.000 0.000 0.305 58 H C -0.987 174.442 175.328 0.168 0.000 1.510 58 H CA -0.912 55.206 56.048 0.116 0.000 1.376 58 H CB 1.930 31.783 29.762 0.151 0.000 1.918 58 H HN 0.500 nan 8.280 nan 0.000 0.709 59 c N 0.687 119.433 118.600 0.244 0.000 2.889 59 c HA 0.559 5.129 4.570 0.000 0.000 0.307 59 c C -0.982 173.135 174.090 0.045 0.000 1.251 59 c CA -0.758 55.666 56.329 0.158 0.000 1.593 59 c CB 0.810 43.347 42.510 0.045 0.000 2.104 59 c HN 0.827 nan 8.230 nan 0.000 0.476 60 Y N -0.026 120.213 120.300 -0.102 0.000 2.581 60 Y HA 0.885 5.435 4.550 0.000 0.000 0.345 60 Y C -0.625 175.146 175.900 -0.216 0.000 1.036 60 Y CA -0.971 56.910 58.100 -0.364 0.000 1.042 60 Y CB 1.209 39.367 38.460 -0.504 0.000 1.289 60 Y HN 0.893 nan 8.280 nan 0.000 0.471 61 A N 1.967 124.618 122.820 -0.283 0.000 2.455 61 A HA 0.800 5.120 4.320 0.000 0.000 0.300 61 A C -1.249 176.350 177.584 0.025 0.000 1.040 61 A CA -0.278 51.656 52.037 -0.172 0.000 0.697 61 A CB 1.230 20.120 19.000 -0.183 0.000 1.265 61 A HN 1.371 nan 8.150 nan 0.000 0.407 62 S N 0.543 116.332 115.700 0.149 0.000 2.536 62 S HA 0.911 5.381 4.470 0.000 0.000 0.287 62 S C -0.766 173.950 174.600 0.194 0.000 1.101 62 S CA -0.523 57.753 58.200 0.126 0.000 0.950 62 S CB 0.997 64.365 63.200 0.280 0.000 1.056 62 S HN 1.937 nan 8.310 nan 0.000 0.481 63 W N 0.325 121.587 121.300 -0.064 0.000 2.826 63 W HA 0.741 5.401 4.660 0.000 0.000 0.410 63 W C -1.978 174.542 176.519 0.002 0.000 1.128 63 W CA -1.211 56.078 57.345 -0.094 0.000 1.176 63 W CB 0.739 30.025 29.460 -0.289 0.000 1.475 63 W HN 0.667 nan 8.180 nan 0.000 0.588 64 R N 1.949 122.567 120.500 0.197 0.000 2.467 64 R HA 0.232 4.572 4.340 0.000 0.000 0.299 64 R C -0.864 175.505 176.300 0.114 0.000 1.120 64 R CA -0.795 55.361 56.100 0.093 0.000 0.940 64 R CB 1.235 31.596 30.300 0.101 0.000 1.161 64 R HN 0.412 nan 8.270 nan 0.000 0.506 65 N N 2.062 120.719 118.700 -0.071 0.000 2.767 65 N HA 0.153 4.893 4.740 0.000 0.000 0.238 65 N C 0.270 175.770 175.510 -0.017 0.000 1.083 65 N CA -0.038 52.971 53.050 -0.068 0.000 0.964 65 N CB 1.107 39.456 38.487 -0.229 0.000 1.252 65 N HN 0.707 nan 8.380 nan 0.000 0.512 66 S N 1.493 117.221 115.700 0.047 0.000 2.506 66 S HA 0.168 4.638 4.470 0.000 0.000 0.230 66 S C 1.938 176.572 174.600 0.056 0.000 1.066 66 S CA 0.812 59.054 58.200 0.071 0.000 0.940 66 S CB -0.525 62.720 63.200 0.074 0.000 0.818 66 S HN 0.555 nan 8.310 nan 0.000 0.518 67 S N -0.134 115.592 115.700 0.044 0.000 2.387 67 S HA 0.472 4.942 4.470 0.000 0.000 0.221 67 S C 1.605 176.222 174.600 0.029 0.000 1.041 67 S CA 1.463 59.685 58.200 0.035 0.000 0.959 67 S CB -0.073 63.146 63.200 0.031 0.000 0.843 67 S HN 1.562 nan 8.310 nan 0.000 0.488 68 G N -1.764 107.050 108.800 0.023 0.000 3.658 68 G HA2 0.414 4.374 3.960 0.000 0.000 0.220 68 G HA3 0.414 4.374 3.960 0.000 0.000 0.220 68 G C 0.276 175.178 174.900 0.003 0.000 0.917 68 G CA 0.564 45.672 45.100 0.013 0.000 0.865 68 G HN 1.079 nan 8.290 nan 0.000 0.652 69 T N 0.852 115.412 114.554 0.011 0.000 2.859 69 T HA 0.774 5.124 4.350 0.000 0.000 0.281 69 T C -0.084 174.628 174.700 0.021 0.000 1.005 69 T CA -0.506 61.599 62.100 0.008 0.000 1.025 69 T CB 0.886 69.764 68.868 0.017 0.000 0.977 69 T HN 0.310 nan 8.240 nan 0.000 0.458 70 I N 2.147 122.726 120.570 0.014 0.000 2.359 70 I HA 0.575 4.745 4.170 0.000 0.000 0.294 70 I C 0.708 176.872 176.117 0.078 0.000 0.987 70 I CA -0.695 60.633 61.300 0.047 0.000 1.225 70 I CB 1.569 39.563 38.000 -0.011 0.000 1.366 70 I HN 0.815 nan 8.210 nan 0.000 0.466 71 E N 7.478 127.762 120.200 0.140 0.000 2.129 71 E HA 0.480 4.830 4.350 0.000 0.000 0.268 71 E C -0.711 175.997 176.600 0.179 0.000 0.900 71 E CA -0.684 55.800 56.400 0.139 0.000 0.755 71 E CB 1.519 31.297 29.700 0.131 0.000 1.117 71 E HN 0.623 nan 8.360 nan 0.000 0.410 72 L N 3.685 124.982 121.223 0.124 0.000 2.477 72 L HA 0.104 4.444 4.340 0.000 0.000 0.272 72 L C 0.983 178.000 176.870 0.244 0.000 1.157 72 L CA -0.025 54.877 54.840 0.102 0.000 0.889 72 L CB 1.041 43.004 42.059 -0.160 0.000 1.158 72 L HN 0.641 nan 8.230 nan 0.000 0.473 73 V N 3.786 123.836 119.914 0.227 0.000 2.398 73 V HA 0.119 4.239 4.120 0.000 0.000 0.236 73 V C 0.627 176.872 176.094 0.251 0.000 1.054 73 V CA 0.850 63.282 62.300 0.220 0.000 1.060 73 V CB -0.060 31.866 31.823 0.172 0.000 0.707 73 V HN 0.715 nan 8.190 nan 0.000 0.480 74 K N -0.510 120.026 120.400 0.227 0.000 2.522 74 K HA 0.650 4.970 4.320 0.000 0.000 0.275 74 K C -1.493 175.102 176.600 -0.008 0.000 1.006 74 K CA -0.802 55.588 56.287 0.171 0.000 0.890 74 K CB 2.725 35.382 32.500 0.262 0.000 1.475 74 K HN 0.040 nan 8.250 nan 0.000 0.441 75 K N 0.303 120.538 120.400 -0.276 0.000 2.550 75 K HA 0.574 4.894 4.320 0.000 0.000 0.252 75 K C -0.993 175.195 176.600 -0.687 0.000 0.943 75 K CA -0.715 55.216 56.287 -0.593 0.000 0.806 75 K CB 2.292 34.648 32.500 -0.241 0.000 1.289 75 K HN 0.861 nan 8.250 nan 0.000 0.435 76 G N 0.825 109.003 108.800 -1.037 0.000 2.494 76 G HA2 0.309 4.269 3.960 0.000 0.000 0.308 76 G HA3 0.309 4.269 3.960 0.000 0.000 0.308 76 G C -0.879 174.103 174.900 0.136 0.000 1.263 76 G CA -0.628 44.354 45.100 -0.196 0.000 0.840 76 G HN 0.621 nan 8.290 nan 0.000 0.479 77 c N -0.176 118.659 118.600 0.391 0.000 2.639 77 c HA 0.754 5.324 4.570 0.000 0.000 0.360 77 c C -0.266 174.234 174.090 0.683 0.000 1.351 77 c CA 0.036 56.604 56.329 0.398 0.000 2.408 77 c CB 0.437 43.099 42.510 0.254 0.000 2.517 77 c HN 0.530 nan 8.230 nan 0.000 0.696 78 W N 1.077 122.517 121.300 0.234 0.000 3.624 78 W HA 0.462 5.122 4.660 0.000 0.000 0.312 78 W C -2.088 174.495 176.519 0.106 0.000 1.203 78 W CA -0.694 56.782 57.345 0.217 0.000 1.225 78 W CB 0.825 30.481 29.460 0.327 0.000 1.321 78 W HN 0.497 nan 8.180 nan 0.000 0.506 79 L N 5.481 126.660 121.223 -0.073 0.000 2.276 79 L HA 0.123 4.463 4.340 0.000 0.000 0.286 79 L C 0.818 177.703 176.870 0.025 0.000 1.061 79 L CA -0.373 54.425 54.840 -0.070 0.000 0.807 79 L CB 0.643 42.621 42.059 -0.136 0.000 1.177 79 L HN 0.366 nan 8.230 nan 0.000 0.429 80 D N 2.930 123.373 120.400 0.073 0.000 7.152 80 D HA -0.230 4.410 4.640 0.000 0.000 0.171 80 D C -0.481 176.059 176.300 0.401 0.000 1.168 80 D CA 1.033 55.188 54.000 0.258 0.000 0.899 80 D CB 0.067 40.966 40.800 0.164 0.000 1.500 80 D HN 0.485 nan 8.370 nan 0.000 0.850 81 D N 0.492 121.271 120.400 0.632 0.000 2.350 81 D HA 0.491 5.131 4.640 0.000 0.000 0.238 81 D C 0.708 177.282 176.300 0.457 0.000 0.989 81 D CA -0.411 53.884 54.000 0.492 0.000 0.921 81 D CB 0.913 42.145 40.800 0.720 0.000 1.297 81 D HN 0.104 nan 8.370 nan 0.000 0.490 82 F N 1.087 121.235 119.950 0.330 0.000 2.619 82 F HA 0.110 4.637 4.527 0.000 0.000 0.293 82 F C 1.776 177.710 175.800 0.225 0.000 1.119 82 F CA 0.343 58.518 58.000 0.292 0.000 1.445 82 F CB -1.051 37.984 39.000 0.059 0.000 1.119 82 F HN 0.486 nan 8.300 nan 0.000 0.573 83 N N -0.662 118.144 118.700 0.176 0.000 2.520 83 N HA -0.105 4.635 4.740 0.000 0.000 0.185 83 N C 1.338 176.882 175.510 0.056 0.000 1.068 83 N CA 1.135 54.255 53.050 0.117 0.000 0.911 83 N CB -0.347 38.222 38.487 0.138 0.000 0.961 83 N HN 0.594 nan 8.380 nan 0.000 0.446 84 c N -0.850 117.741 118.600 -0.014 0.000 2.865 84 c HA 0.179 4.749 4.570 0.000 0.000 0.280 84 c C 0.670 174.566 174.090 -0.322 0.000 1.255 84 c CA -1.014 55.158 56.329 -0.262 0.000 1.705 84 c CB -1.282 40.872 42.510 -0.593 0.000 2.080 84 c HN 0.296 nan 8.230 nan 0.000 0.591 85 Y N 3.156 123.312 120.300 -0.241 0.000 2.904 85 Y HA -0.049 4.501 4.550 0.000 0.000 0.336 85 Y C 1.202 177.071 175.900 -0.051 0.000 1.263 85 Y CA 1.291 59.323 58.100 -0.112 0.000 1.547 85 Y CB -0.040 38.407 38.460 -0.022 0.000 1.272 85 Y HN 0.441 nan 8.280 nan 0.000 0.596 86 D N 1.403 121.820 120.400 0.028 0.000 2.913 86 D HA -0.302 4.338 4.640 0.000 0.000 0.228 86 D C -0.268 176.047 176.300 0.025 0.000 1.180 86 D CA 0.885 54.914 54.000 0.049 0.000 0.761 86 D CB -0.497 40.368 40.800 0.109 0.000 1.085 86 D HN 0.571 nan 8.370 nan 0.000 0.420 87 R N 0.615 121.111 120.500 -0.008 0.000 2.196 87 R HA 0.208 4.548 4.340 0.000 0.000 0.340 87 R C 1.350 177.646 176.300 -0.006 0.000 1.043 87 R CA -0.150 55.947 56.100 -0.005 0.000 0.883 87 R CB 0.682 30.971 30.300 -0.019 0.000 1.078 87 R HN 0.221 nan 8.270 nan 0.000 0.462 88 Q N 1.127 120.931 119.800 0.007 0.000 2.435 88 Q HA -0.024 4.316 4.340 0.000 0.000 0.207 88 Q C -0.155 175.851 176.000 0.009 0.000 0.956 88 Q CA 0.948 56.757 55.803 0.010 0.000 0.917 88 Q CB 0.471 29.217 28.738 0.014 0.000 0.997 88 Q HN 0.519 nan 8.270 nan 0.000 0.497 89 E N -0.411 119.793 120.200 0.007 0.000 2.288 89 E HA 0.239 4.589 4.350 0.000 0.000 0.268 89 E C -1.484 175.122 176.600 0.010 0.000 0.885 89 E CA -0.645 55.760 56.400 0.008 0.000 0.767 89 E CB 2.284 31.989 29.700 0.008 0.000 1.220 89 E HN -0.011 nan 8.360 nan 0.000 0.427 90 c N 3.277 121.888 118.600 0.019 0.000 2.416 90 c HA 0.327 4.897 4.570 0.000 0.000 0.355 90 c C -0.300 173.843 174.090 0.088 0.000 1.211 90 c CA -0.194 56.153 56.329 0.029 0.000 1.699 90 c CB -1.332 41.204 42.510 0.043 0.000 2.310 90 c HN 0.322 nan 8.230 nan 0.000 0.539 91 V N 6.101 126.065 119.914 0.083 0.000 2.483 91 V HA 0.581 4.701 4.120 0.000 0.000 0.297 91 V C 0.395 176.587 176.094 0.165 0.000 1.027 91 V CA -0.563 61.820 62.300 0.138 0.000 0.855 91 V CB 1.488 33.363 31.823 0.086 0.000 0.995 91 V HN 0.947 nan 8.190 nan 0.000 0.424 92 A N 3.105 126.105 122.820 0.300 0.000 2.347 92 A HA 0.524 4.844 4.320 0.000 0.000 0.287 92 A C 1.262 178.932 177.584 0.144 0.000 1.199 92 A CA 0.358 52.529 52.037 0.223 0.000 0.851 92 A CB 0.400 19.602 19.000 0.337 0.000 1.118 92 A HN 1.049 nan 8.150 nan 0.000 0.525 93 T N 0.343 114.939 114.554 0.070 0.000 2.814 93 T HA 0.004 4.354 4.350 0.000 0.000 0.254 93 T C 0.582 175.279 174.700 -0.004 0.000 1.037 93 T CA 0.458 62.583 62.100 0.041 0.000 1.143 93 T CB -0.432 68.457 68.868 0.035 0.000 0.866 93 T HN 0.569 nan 8.240 nan 0.000 0.431 94 E N 2.730 122.899 120.200 -0.051 0.000 2.568 94 E HA 0.312 4.662 4.350 0.000 0.000 0.262 94 E C 0.244 176.755 176.600 -0.150 0.000 0.961 94 E CA 0.571 56.910 56.400 -0.102 0.000 0.945 94 E CB 0.047 29.662 29.700 -0.141 0.000 0.924 94 E HN 0.796 nan 8.360 nan 0.000 0.467 95 E N 2.814 122.951 120.200 -0.105 0.000 2.229 95 E HA 0.102 4.452 4.350 0.000 0.000 0.283 95 E C 0.493 177.015 176.600 -0.129 0.000 1.030 95 E CA -0.478 55.870 56.400 -0.087 0.000 0.836 95 E CB 0.209 29.891 29.700 -0.030 0.000 1.068 95 E HN 0.504 nan 8.360 nan 0.000 0.401 96 N N 1.307 119.924 118.700 -0.137 0.000 2.725 96 N HA -0.112 4.628 4.740 0.000 0.000 0.251 96 N C -2.137 173.268 175.510 -0.174 0.000 1.031 96 N CA 0.904 53.897 53.050 -0.095 0.000 0.720 96 N CB -0.918 37.565 38.487 -0.006 0.000 0.930 96 N HN 0.651 nan 8.380 nan 0.000 0.543 97 P HA 0.229 nan 4.420 nan 0.000 0.280 97 P C 0.525 177.744 177.300 -0.135 0.000 1.272 97 P CA -0.337 62.588 63.100 -0.293 0.000 0.819 97 P CB 0.739 32.193 31.700 -0.410 0.000 1.122 98 Q N -0.543 119.226 119.800 -0.053 0.000 2.230 98 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 98 Q C 0.213 176.252 176.000 0.064 0.000 0.963 98 Q CA 0.997 56.820 55.803 0.033 0.000 0.866 98 Q CB -0.004 28.741 28.738 0.012 0.000 0.931 98 Q HN 0.229 nan 8.270 nan 0.000 0.452 99 V N 1.610 121.518 119.914 -0.010 0.000 2.447 99 V HA 0.210 4.330 4.120 0.000 0.000 0.292 99 V C -1.047 174.961 176.094 -0.142 0.000 1.021 99 V CA -0.887 61.400 62.300 -0.022 0.000 0.850 99 V CB 0.945 32.749 31.823 -0.031 0.000 1.005 99 V HN 0.050 nan 8.190 nan 0.000 0.426 100 Y N 4.494 124.433 120.300 -0.601 0.000 2.336 100 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 100 Y C -0.173 175.174 175.900 -0.922 0.000 1.211 100 Y CA -0.681 56.870 58.100 -0.915 0.000 1.346 100 Y CB 0.884 38.355 38.460 -1.649 0.000 1.271 100 Y HN 0.610 nan 8.280 nan 0.000 0.538 101 F N 2.960 122.528 119.950 -0.636 0.000 2.591 101 F HA 0.652 5.179 4.527 0.000 0.000 0.309 101 F C -1.228 174.450 175.800 -0.203 0.000 1.098 101 F CA -1.327 56.440 58.000 -0.388 0.000 0.937 101 F CB 1.217 40.063 39.000 -0.256 0.000 1.250 101 F HN 0.685 nan 8.300 nan 0.000 0.447 102 c N 3.039 121.154 118.600 -0.808 0.000 2.698 102 c HA 0.857 5.427 4.570 0.000 0.000 0.309 102 c C -1.123 172.532 174.090 -0.724 0.000 1.186 102 c CA -1.238 54.830 56.329 -0.436 0.000 1.474 102 c CB 0.600 43.142 42.510 0.053 0.000 2.020 102 c HN 1.082 nan 8.230 nan 0.000 0.474 103 c N 3.334 121.701 118.600 -0.389 0.000 2.441 103 c HA 0.976 5.546 4.570 0.000 0.000 0.318 103 c C 0.216 174.206 174.090 -0.167 0.000 1.222 103 c CA -0.040 56.083 56.329 -0.344 0.000 1.474 103 c CB -0.255 42.096 42.510 -0.266 0.000 2.125 103 c HN 1.384 nan 8.230 nan 0.000 0.479 104 c N 3.321 121.847 118.600 -0.122 0.000 3.241 104 c HA 0.880 5.450 4.570 0.000 0.000 0.312 104 c C -0.861 173.237 174.090 0.012 0.000 1.350 104 c CA -0.621 55.674 56.329 -0.056 0.000 1.415 104 c CB 1.108 43.603 42.510 -0.026 0.000 1.770 104 c HN 0.941 nan 8.230 nan 0.000 0.466 105 E N -0.123 120.093 120.200 0.027 0.000 2.281 105 E HA 0.610 4.960 4.350 0.000 0.000 0.262 105 E C -0.121 176.505 176.600 0.044 0.000 0.933 105 E CA 0.172 56.637 56.400 0.108 0.000 0.809 105 E CB 1.936 31.692 29.700 0.093 0.000 1.242 105 E HN 2.365 nan 8.360 nan 0.000 0.418 106 G N 2.141 110.957 108.800 0.026 0.000 3.190 106 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 106 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 106 G C -0.665 174.219 174.900 -0.026 0.000 1.033 106 G CA -0.263 44.839 45.100 0.002 0.000 0.797 106 G HN 0.736 nan 8.290 nan 0.000 0.567 107 N N 0.445 119.102 118.700 -0.071 0.000 2.181 107 N HA 0.062 4.802 4.740 0.000 0.000 0.251 107 N C 1.120 176.569 175.510 -0.103 0.000 1.234 107 N CA 1.090 54.015 53.050 -0.209 0.000 0.835 107 N CB -0.045 38.318 38.487 -0.207 0.000 1.082 107 N HN 0.768 nan 8.380 nan 0.000 0.460 108 F N -1.078 118.883 119.950 0.018 0.000 3.108 108 F HA -0.369 4.158 4.527 0.000 0.000 0.283 108 F C 2.295 178.096 175.800 0.001 0.000 0.834 108 F CA 0.397 58.403 58.000 0.010 0.000 0.990 108 F CB -2.392 36.609 39.000 0.002 0.000 1.229 108 F HN 0.669 nan 8.300 nan 0.000 0.461 109 c N 0.609 119.258 118.600 0.082 0.000 2.401 109 c HA -0.222 4.348 4.570 0.000 0.000 0.286 109 c C 2.460 176.580 174.090 0.050 0.000 1.332 109 c CA 1.113 57.478 56.329 0.060 0.000 1.795 109 c CB -1.321 41.206 42.510 0.028 0.000 1.922 109 c HN 0.744 nan 8.230 nan 0.000 0.520 110 N N 0.676 119.405 118.700 0.049 0.000 2.461 110 N HA -0.080 4.660 4.740 0.000 0.000 0.188 110 N C 1.386 176.947 175.510 0.084 0.000 1.134 110 N CA 0.663 53.736 53.050 0.037 0.000 0.878 110 N CB -0.638 37.828 38.487 -0.035 0.000 0.972 110 N HN 0.542 nan 8.380 nan 0.000 0.456 111 E N 1.272 121.523 120.200 0.085 0.000 2.058 111 E HA -0.127 4.223 4.350 0.000 0.000 0.194 111 E C 0.248 176.842 176.600 -0.011 0.000 0.997 111 E CA 0.795 57.226 56.400 0.052 0.000 0.801 111 E CB 0.050 29.768 29.700 0.029 0.000 0.746 111 E HN 0.416 nan 8.360 nan 0.000 0.450 112 R N 0.022 120.491 120.500 -0.051 0.000 2.295 112 R HA 0.260 4.600 4.340 0.000 0.000 0.324 112 R C -0.855 175.363 176.300 -0.138 0.000 0.968 112 R CA -0.314 55.664 56.100 -0.203 0.000 0.837 112 R CB 0.289 30.494 30.300 -0.158 0.000 1.133 112 R HN -0.144 nan 8.270 nan 0.000 0.450 113 F N 0.638 120.429 119.950 -0.266 0.000 2.611 113 F HA 0.764 5.291 4.527 0.000 0.000 0.324 113 F C -0.443 175.170 175.800 -0.312 0.000 1.061 113 F CA -0.848 56.965 58.000 -0.312 0.000 0.954 113 F CB 1.837 40.518 39.000 -0.533 0.000 1.301 113 F HN 0.491 nan 8.300 nan 0.000 0.482 114 T N -3.167 111.425 114.554 0.064 0.000 2.731 114 T HA 0.758 5.108 4.350 0.000 0.000 0.300 114 T C -1.384 173.488 174.700 0.286 0.000 1.283 114 T CA -0.230 61.914 62.100 0.073 0.000 1.005 114 T CB 0.719 69.597 68.868 0.016 0.000 1.420 114 T HN 1.590 nan 8.240 nan 0.000 0.503 115 H N -1.216 118.014 119.070 0.267 0.000 2.622 115 H HA 1.066 5.622 4.556 0.000 0.000 0.363 115 H C -0.122 175.320 175.328 0.189 0.000 1.151 115 H CA -0.525 55.720 56.048 0.328 0.000 1.184 115 H CB 1.124 31.154 29.762 0.446 0.000 1.643 115 H HN 1.823 nan 8.280 nan 0.000 0.531 116 L N 0.000 121.316 121.223 0.155 0.000 2.949 116 L HA 0.000 4.340 4.340 0.000 0.000 0.249 116 L CA 0.000 54.899 54.840 0.098 0.000 0.813 116 L CB 0.000 42.105 42.059 0.077 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502