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 1y9t_1_A DATA FIRST_RESID 33 DATA SEQUENCE EKEWHIVPVS KDYFSIPNDL LWSFNTTNKS INVYSKcISG KAVYSFNAGK DATA SEQUENCE FMGNFNVKEV DGcFMDAQKI AIDKLFSMLK DGVVLKGNKI NDTILIEKDG DATA SEQUENCE EVKLKLIRGI 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.533 176.600 -0.112 0.000 1.382 33 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 33 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 34 K N 2.243 122.566 120.400 -0.129 0.000 2.267 34 K HA 0.581 4.900 4.320 -0.001 0.000 0.246 34 K C -1.135 175.185 176.600 -0.467 0.000 0.954 34 K CA -0.866 55.189 56.287 -0.387 0.000 0.824 34 K CB 1.833 33.986 32.500 -0.579 0.000 1.167 34 K HN 0.343 nan 8.250 nan 0.000 0.431 35 E N 0.628 120.471 120.200 -0.596 0.000 2.343 35 E HA 0.485 4.834 4.350 -0.001 0.000 0.270 35 E C -1.244 175.133 176.600 -0.371 0.000 0.895 35 E CA -0.749 55.490 56.400 -0.268 0.000 0.767 35 E CB 1.912 31.583 29.700 -0.048 0.000 1.248 35 E HN 0.328 nan 8.360 nan 0.000 0.440 36 W N 1.563 122.960 121.300 0.163 0.000 3.083 36 W HA 0.280 4.939 4.660 -0.001 0.000 0.333 36 W C -0.396 176.280 176.519 0.262 0.000 1.217 36 W CA -0.627 56.785 57.345 0.112 0.000 1.170 36 W CB 1.580 31.029 29.460 -0.019 0.000 1.437 36 W HN 0.667 nan 8.180 nan 0.000 0.557 37 H N -0.292 119.007 119.070 0.382 0.000 2.670 37 H HA 0.618 5.173 4.556 -0.001 0.000 0.361 37 H C -0.839 174.604 175.328 0.193 0.000 1.169 37 H CA -0.829 55.417 56.048 0.330 0.000 1.198 37 H CB 1.939 31.825 29.762 0.207 0.000 1.700 37 H HN 0.284 nan 8.280 nan 0.000 0.542 38 I N 1.995 122.682 120.570 0.196 0.000 2.474 38 I HA 0.080 4.249 4.170 -0.001 0.000 0.287 38 I C -0.125 176.033 176.117 0.067 0.000 1.048 38 I CA -0.732 60.557 61.300 -0.018 0.000 1.383 38 I CB 1.438 39.404 38.000 -0.057 0.000 1.412 38 I HN 0.257 nan 8.210 nan 0.000 0.531 39 V N 8.722 128.627 119.914 -0.015 0.000 2.357 39 V HA 0.299 4.419 4.120 -0.001 0.000 0.284 39 V C -2.020 174.092 176.094 0.030 0.000 1.018 39 V CA -1.723 60.605 62.300 0.046 0.000 0.841 39 V CB 1.314 33.159 31.823 0.037 0.000 0.991 39 V HN 0.591 nan 8.190 nan 0.000 0.437 40 P HA 0.185 nan 4.420 nan 0.000 0.271 40 P C 0.245 177.678 177.300 0.221 0.000 1.218 40 P CA 0.192 63.391 63.100 0.165 0.000 0.780 40 P CB 2.223 34.125 31.700 0.336 0.000 0.901 41 V N 0.918 120.919 119.914 0.144 0.000 2.996 41 V HA 0.031 4.150 4.120 -0.001 0.000 0.235 41 V C 1.389 177.519 176.094 0.060 0.000 1.205 41 V CA 0.878 63.260 62.300 0.137 0.000 1.225 41 V CB 0.036 31.882 31.823 0.039 0.000 0.995 41 V HN 0.649 nan 8.190 nan 0.000 0.484 42 S N 1.032 116.709 115.700 -0.039 0.000 2.580 42 S HA 0.124 4.593 4.470 -0.001 0.000 0.274 42 S C 1.276 175.476 174.600 -0.665 0.000 1.329 42 S CA 0.041 58.110 58.200 -0.217 0.000 1.036 42 S CB 1.317 64.483 63.200 -0.057 0.000 0.919 42 S HN 0.565 nan 8.310 nan 0.000 0.515 43 K N 2.258 122.133 120.400 -0.875 0.000 2.211 43 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 43 K C 0.731 176.913 176.600 -0.697 0.000 1.050 43 K CA 1.722 57.282 56.287 -1.212 0.000 0.945 43 K CB -0.304 31.798 32.500 -0.662 0.000 0.732 43 K HN 0.506 nan 8.250 nan 0.000 0.451 44 D N 0.188 120.219 120.400 -0.614 0.000 2.311 44 D HA -0.167 4.472 4.640 -0.001 0.000 0.212 44 D C 0.516 176.303 176.300 -0.855 0.000 0.972 44 D CA 1.149 54.705 54.000 -0.740 0.000 0.887 44 D CB -0.071 40.125 40.800 -1.007 0.000 0.915 44 D HN 0.465 nan 8.370 nan 0.000 0.497 45 Y N -1.601 118.575 120.300 -0.208 0.000 2.481 45 Y HA 0.196 4.745 4.550 -0.001 0.000 0.247 45 Y C 1.257 177.205 175.900 0.080 0.000 1.151 45 Y CA -0.634 57.414 58.100 -0.087 0.000 1.238 45 Y CB -0.049 38.349 38.460 -0.102 0.000 1.179 45 Y HN -0.166 nan 8.280 nan 0.000 0.524 46 F N -0.033 119.936 119.950 0.032 0.000 2.269 46 F HA -0.158 4.368 4.527 -0.001 0.000 0.301 46 F C 1.981 177.796 175.800 0.025 0.000 1.082 46 F CA 0.952 58.968 58.000 0.026 0.000 1.360 46 F CB -0.838 38.163 39.000 0.002 0.000 1.041 46 F HN -0.078 nan 8.300 nan 0.000 0.512 47 S N -0.483 115.333 115.700 0.193 0.000 2.575 47 S HA 0.110 4.579 4.470 -0.001 0.000 0.215 47 S C 0.696 175.344 174.600 0.080 0.000 0.966 47 S CA -0.344 57.921 58.200 0.109 0.000 0.911 47 S CB -0.393 62.845 63.200 0.064 0.000 0.780 47 S HN 0.065 nan 8.310 nan 0.000 0.514 48 I N 4.580 125.215 120.570 0.108 0.000 2.752 48 I HA 0.071 4.240 4.170 -0.001 0.000 0.289 48 I C -2.063 174.092 176.117 0.063 0.000 1.197 48 I CA -1.909 59.432 61.300 0.069 0.000 1.432 48 I CB 0.373 38.436 38.000 0.105 0.000 1.359 48 I HN 0.023 nan 8.210 nan 0.000 0.571 49 P HA 0.131 nan 4.420 nan 0.000 0.271 49 P C -0.483 176.881 177.300 0.106 0.000 1.218 49 P CA -0.040 63.116 63.100 0.092 0.000 0.780 49 P CB 0.469 32.263 31.700 0.156 0.000 0.901 50 N N 0.760 119.523 118.700 0.104 0.000 2.459 50 N HA -0.126 4.613 4.740 -0.001 0.000 0.181 50 N C 0.925 176.492 175.510 0.095 0.000 1.046 50 N CA 0.828 53.935 53.050 0.095 0.000 0.904 50 N CB -0.283 38.239 38.487 0.059 0.000 0.964 50 N HN 0.555 nan 8.380 nan 0.000 0.444 51 D N -0.059 120.399 120.400 0.097 0.000 2.325 51 D HA -0.020 4.620 4.640 -0.001 0.000 0.225 51 D C -0.401 175.950 176.300 0.084 0.000 1.096 51 D CA -0.190 53.862 54.000 0.087 0.000 0.844 51 D CB -0.177 40.670 40.800 0.079 0.000 0.925 51 D HN -0.018 nan 8.370 nan 0.000 0.513 52 L N 1.178 122.451 121.223 0.084 0.000 2.410 52 L HA 0.261 4.600 4.340 -0.001 0.000 0.273 52 L C -0.085 176.766 176.870 -0.031 0.000 1.144 52 L CA -0.261 54.556 54.840 -0.039 0.000 0.863 52 L CB 0.665 42.709 42.059 -0.024 0.000 1.140 52 L HN 0.101 nan 8.230 nan 0.000 0.463 53 L N 4.115 125.240 121.223 -0.164 0.000 2.356 53 L HA 0.578 4.917 4.340 -0.001 0.000 0.277 53 L C -1.486 175.275 176.870 -0.182 0.000 0.996 53 L CA -0.213 54.623 54.840 -0.008 0.000 0.822 53 L CB 1.390 43.510 42.059 0.103 0.000 1.256 53 L HN 0.434 nan 8.230 nan 0.000 0.413 54 W N 3.880 125.313 121.300 0.222 0.000 2.478 54 W HA 0.714 5.373 4.660 -0.001 0.000 0.318 54 W C -0.181 176.539 176.519 0.335 0.000 1.062 54 W CA -0.502 56.995 57.345 0.255 0.000 1.210 54 W CB 1.881 31.447 29.460 0.176 0.000 1.325 54 W HN 0.628 nan 8.180 nan 0.000 0.496 55 S N 2.382 118.372 115.700 0.485 0.000 2.526 55 S HA 0.801 5.271 4.470 -0.001 0.000 0.293 55 S C -1.535 173.347 174.600 0.470 0.000 1.092 55 S CA -0.731 57.695 58.200 0.376 0.000 0.980 55 S CB 1.815 65.134 63.200 0.198 0.000 1.048 55 S HN 0.353 nan 8.310 nan 0.000 0.483 56 F N 2.919 123.035 119.950 0.276 0.000 2.536 56 F HA 0.571 5.097 4.527 -0.000 0.000 0.322 56 F C -0.978 174.914 175.800 0.153 0.000 1.144 56 F CA -0.999 57.141 58.000 0.234 0.000 0.924 56 F CB 1.664 40.861 39.000 0.328 0.000 1.181 56 F HN 0.738 nan 8.300 nan 0.000 0.438 57 N N 3.417 121.816 118.700 -0.502 0.000 2.426 57 N HA 0.158 4.897 4.740 -0.001 0.000 0.257 57 N C 0.883 175.866 175.510 -0.878 0.000 1.002 57 N CA 0.388 53.138 53.050 -0.500 0.000 0.942 57 N CB 1.696 40.065 38.487 -0.196 0.000 1.112 57 N HN 0.822 nan 8.380 nan 0.000 0.499 58 T N 0.029 114.173 114.554 -0.683 0.000 2.857 58 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 58 T C 1.556 176.162 174.700 -0.157 0.000 1.048 58 T CA 1.423 63.267 62.100 -0.425 0.000 1.139 58 T CB -0.445 68.353 68.868 -0.116 0.000 0.874 58 T HN 0.404 nan 8.240 nan 0.000 0.455 59 T N 3.474 117.953 114.554 -0.125 0.000 2.607 59 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 59 T C 1.773 176.454 174.700 -0.031 0.000 1.049 59 T CA 1.916 63.984 62.100 -0.053 0.000 1.162 59 T CB -0.530 68.310 68.868 -0.047 0.000 0.863 59 T HN 0.774 nan 8.240 nan 0.000 0.424 60 N N 0.140 118.812 118.700 -0.048 0.000 2.203 60 N HA 0.193 4.932 4.740 -0.001 0.000 0.207 60 N C 0.642 176.181 175.510 0.047 0.000 1.130 60 N CA 0.989 54.039 53.050 0.001 0.000 0.861 60 N CB -0.390 38.099 38.487 0.003 0.000 1.005 60 N HN 0.466 nan 8.380 nan 0.000 0.507 61 K N -0.621 119.798 120.400 0.031 0.000 3.209 61 K HA -0.208 4.111 4.320 -0.001 0.000 0.289 61 K C 0.383 177.222 176.600 0.398 0.000 1.191 61 K CA 1.206 57.647 56.287 0.257 0.000 0.851 61 K CB -2.976 29.727 32.500 0.338 0.000 1.242 61 K HN 0.620 nan 8.250 nan 0.000 0.480 62 S N -0.614 115.197 115.700 0.185 0.000 2.523 62 S HA 0.728 5.197 4.470 -0.001 0.000 0.275 62 S C 0.102 174.877 174.600 0.291 0.000 1.281 62 S CA -0.433 57.910 58.200 0.239 0.000 1.050 62 S CB 0.203 63.477 63.200 0.123 0.000 0.937 62 S HN 0.500 nan 8.310 nan 0.000 0.492 63 I N 4.811 125.555 120.570 0.290 0.000 2.418 63 I HA 0.400 4.569 4.170 -0.001 0.000 0.287 63 I C -0.459 175.810 176.117 0.254 0.000 1.008 63 I CA -0.647 60.810 61.300 0.262 0.000 1.104 63 I CB 1.814 39.854 38.000 0.067 0.000 1.264 63 I HN 0.594 nan 8.210 nan 0.000 0.438 64 N N 4.148 123.043 118.700 0.325 0.000 2.381 64 N HA 0.683 5.422 4.740 -0.001 0.000 0.294 64 N C -1.440 174.283 175.510 0.355 0.000 1.216 64 N CA -0.629 52.612 53.050 0.318 0.000 0.803 64 N CB 2.969 41.580 38.487 0.207 0.000 1.372 64 N HN 0.246 nan 8.380 nan 0.000 0.500 65 V N 1.282 121.333 119.914 0.229 0.000 2.680 65 V HA 0.613 4.733 4.120 -0.001 0.000 0.309 65 V C -1.856 174.218 176.094 -0.035 0.000 1.052 65 V CA -0.433 61.764 62.300 -0.170 0.000 0.908 65 V CB 1.241 32.620 31.823 -0.740 0.000 1.001 65 V HN 0.724 nan 8.190 nan 0.000 0.431 66 Y N 4.589 124.754 120.300 -0.225 0.000 2.492 66 Y HA 0.784 5.333 4.550 -0.001 0.000 0.346 66 Y C -0.299 175.534 175.900 -0.110 0.000 0.997 66 Y CA 0.283 58.316 58.100 -0.111 0.000 1.025 66 Y CB 2.230 40.657 38.460 -0.055 0.000 1.263 66 Y HN 0.876 nan 8.280 nan 0.000 0.454 67 S N 3.757 119.152 115.700 -0.510 0.000 2.611 67 S HA 0.240 4.709 4.470 -0.001 0.000 0.268 67 S C -0.023 174.329 174.600 -0.413 0.000 1.156 67 S CA -0.586 57.459 58.200 -0.258 0.000 0.817 67 S CB 1.723 64.879 63.200 -0.074 0.000 1.122 67 S HN 0.883 nan 8.310 nan 0.000 0.466 68 K N 0.049 120.354 120.400 -0.159 0.000 2.097 68 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 68 K C 0.976 177.472 176.600 -0.173 0.000 1.049 68 K CA 1.957 58.155 56.287 -0.148 0.000 0.933 68 K CB -0.319 32.140 32.500 -0.069 0.000 0.717 68 K HN 0.611 nan 8.250 nan 0.000 0.442 69 c N 0.285 118.818 118.600 -0.112 0.000 3.336 69 c HA 0.485 5.054 4.570 -0.001 0.000 0.291 69 c C -0.025 174.106 174.090 0.068 0.000 1.363 69 c CA -0.679 55.570 56.329 -0.134 0.000 1.737 69 c CB -0.253 41.911 42.510 -0.577 0.000 2.274 69 c HN 0.289 nan 8.230 nan 0.000 0.663 70 I N 0.637 121.232 120.570 0.041 0.000 2.722 70 I HA 0.444 4.613 4.170 -0.001 0.000 0.295 70 I C -0.472 175.579 176.117 -0.110 0.000 1.161 70 I CA 0.186 61.509 61.300 0.038 0.000 1.032 70 I CB 2.227 40.303 38.000 0.127 0.000 1.244 70 I HN 0.145 nan 8.210 nan 0.000 0.421 71 S N 3.368 119.014 115.700 -0.090 0.000 2.556 71 S HA 0.979 5.448 4.470 -0.001 0.000 0.271 71 S C -0.891 173.688 174.600 -0.036 0.000 1.135 71 S CA -0.599 57.553 58.200 -0.080 0.000 0.858 71 S CB 2.445 65.600 63.200 -0.074 0.000 1.114 71 S HN 1.044 nan 8.310 nan 0.000 0.468 72 G N 0.705 109.532 108.800 0.045 0.000 2.732 72 G HA2 0.562 4.521 3.960 -0.001 0.000 0.296 72 G HA3 0.562 4.521 3.960 -0.001 0.000 0.296 72 G C -2.064 172.976 174.900 0.234 0.000 1.448 72 G CA -0.840 44.336 45.100 0.127 0.000 0.911 72 G HN 0.799 nan 8.290 nan 0.000 0.528 73 K N 0.873 121.364 120.400 0.152 0.000 2.323 73 K HA 0.733 5.053 4.320 -0.001 0.000 0.259 73 K C 0.048 176.623 176.600 -0.041 0.000 0.947 73 K CA -0.628 55.719 56.287 0.100 0.000 0.819 73 K CB 1.745 34.293 32.500 0.080 0.000 1.109 73 K HN 0.752 nan 8.250 nan 0.000 0.429 74 A N 3.476 126.171 122.820 -0.208 0.000 2.366 74 A HA 0.367 4.686 4.320 -0.001 0.000 0.272 74 A C -0.555 177.000 177.584 -0.048 0.000 1.135 74 A CA -0.599 51.161 52.037 -0.462 0.000 0.804 74 A CB 0.677 19.162 19.000 -0.858 0.000 1.064 74 A HN 0.494 nan 8.150 nan 0.000 0.499 75 V N 4.327 124.206 119.914 -0.058 0.000 2.383 75 V HA 0.508 4.627 4.120 -0.001 0.000 0.275 75 V C -0.369 175.725 176.094 -0.001 0.000 1.036 75 V CA 0.047 62.342 62.300 -0.009 0.000 0.889 75 V CB -0.297 31.506 31.823 -0.034 0.000 0.985 75 V HN 0.889 nan 8.190 nan 0.000 0.459 76 Y N 2.325 122.531 120.300 -0.157 0.000 2.670 76 Y HA 0.847 5.396 4.550 -0.002 0.000 0.334 76 Y C -0.642 175.148 175.900 -0.184 0.000 1.185 76 Y CA -1.019 56.922 58.100 -0.264 0.000 1.053 76 Y CB 1.651 39.889 38.460 -0.369 0.000 1.298 76 Y HN 0.344 nan 8.280 nan 0.000 0.459 77 S N 1.745 117.333 115.700 -0.186 0.000 2.548 77 S HA 0.721 5.190 4.470 -0.001 0.000 0.286 77 S C -2.211 172.476 174.600 0.145 0.000 1.098 77 S CA -0.595 57.542 58.200 -0.105 0.000 0.930 77 S CB 1.848 64.986 63.200 -0.103 0.000 1.070 77 S HN 0.670 nan 8.310 nan 0.000 0.480 78 F N 3.051 123.035 119.950 0.058 0.000 2.831 78 F HA 0.521 5.047 4.527 -0.001 0.000 0.346 78 F C -1.538 174.305 175.800 0.070 0.000 1.224 78 F CA -0.634 57.444 58.000 0.130 0.000 1.048 78 F CB 0.799 39.974 39.000 0.291 0.000 1.339 78 F HN 0.497 nan 8.300 nan 0.000 0.514 79 N N 4.299 122.832 118.700 -0.278 0.000 2.425 79 N HA 0.538 5.277 4.740 -0.001 0.000 0.289 79 N C -0.206 175.123 175.510 -0.302 0.000 1.074 79 N CA 0.125 52.998 53.050 -0.294 0.000 0.905 79 N CB 2.098 40.509 38.487 -0.127 0.000 1.586 79 N HN 0.890 nan 8.380 nan 0.000 0.490 80 A N 1.034 123.662 122.820 -0.320 0.000 2.860 80 A HA -0.112 4.207 4.320 -0.001 0.000 0.267 80 A C 1.325 178.795 177.584 -0.189 0.000 1.421 80 A CA 2.125 54.040 52.037 -0.203 0.000 0.831 80 A CB -1.942 16.990 19.000 -0.112 0.000 1.041 80 A HN 1.772 nan 8.150 nan 0.000 0.623 81 G N -2.265 106.333 108.800 -0.338 0.000 2.199 81 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 81 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 81 G C 0.087 175.078 174.900 0.153 0.000 0.982 81 G CA 0.818 45.872 45.100 -0.077 0.000 0.632 81 G HN 1.052 nan 8.290 nan 0.000 0.529 82 K N 0.145 120.580 120.400 0.059 0.000 2.248 82 K HA 0.524 4.843 4.320 -0.001 0.000 0.281 82 K C -1.133 175.704 176.600 0.395 0.000 1.054 82 K CA -0.565 55.828 56.287 0.177 0.000 0.903 82 K CB 1.169 33.705 32.500 0.061 0.000 1.077 82 K HN 0.183 nan 8.250 nan 0.000 0.474 83 F N 4.062 124.176 119.950 0.273 0.000 2.458 83 F HA 0.443 4.969 4.527 -0.002 0.000 0.336 83 F C -0.566 175.314 175.800 0.133 0.000 1.114 83 F CA -0.814 57.331 58.000 0.241 0.000 0.987 83 F CB 1.219 40.217 39.000 -0.004 0.000 1.130 83 F HN 0.403 nan 8.300 nan 0.000 0.458 84 M N 5.918 125.205 119.600 -0.521 0.000 2.326 84 M HA 0.676 5.155 4.480 -0.001 0.000 0.292 84 M C -1.381 174.563 176.300 -0.592 0.000 1.081 84 M CA -0.316 54.778 55.300 -0.344 0.000 0.919 84 M CB 1.901 34.430 32.600 -0.118 0.000 1.634 84 M HN 0.802 nan 8.290 nan 0.000 0.451 85 G N 2.469 111.119 108.800 -0.250 0.000 2.733 85 G HA2 0.340 4.299 3.960 -0.001 0.000 0.297 85 G HA3 0.340 4.299 3.960 -0.001 0.000 0.297 85 G C -2.207 172.803 174.900 0.183 0.000 1.422 85 G CA -0.548 44.499 45.100 -0.088 0.000 0.942 85 G HN 0.636 nan 8.290 nan 0.000 0.510 86 N N 1.056 119.803 118.700 0.079 0.000 2.446 86 N HA 0.360 5.099 4.740 -0.001 0.000 0.265 86 N C -0.341 175.214 175.510 0.074 0.000 0.975 86 N CA -0.858 52.280 53.050 0.147 0.000 0.928 86 N CB 1.266 39.795 38.487 0.069 0.000 1.160 86 N HN 0.280 nan 8.380 nan 0.000 0.495 87 F N 1.797 121.796 119.950 0.081 0.000 2.765 87 F HA 0.268 4.794 4.527 -0.002 0.000 0.302 87 F C 1.276 177.026 175.800 -0.083 0.000 1.111 87 F CA -0.214 57.800 58.000 0.023 0.000 1.359 87 F CB -0.168 38.825 39.000 -0.011 0.000 1.097 87 F HN 0.592 nan 8.300 nan 0.000 0.577 88 N N 1.632 120.360 118.700 0.047 0.000 2.669 88 N HA -0.189 4.550 4.740 -0.001 0.000 0.266 88 N C -0.597 174.885 175.510 -0.046 0.000 1.024 88 N CA -0.454 52.594 53.050 -0.003 0.000 0.766 88 N CB -0.384 38.108 38.487 0.010 0.000 0.898 88 N HN -0.066 nan 8.380 nan 0.000 0.548 89 V N 1.674 121.506 119.914 -0.136 0.000 2.715 89 V HA 0.118 4.237 4.120 -0.001 0.000 0.299 89 V C 0.647 176.686 176.094 -0.092 0.000 1.054 89 V CA 0.479 62.656 62.300 -0.205 0.000 1.077 89 V CB 1.395 32.961 31.823 -0.428 0.000 0.972 89 V HN 0.248 nan 8.190 nan 0.000 0.484 90 K N 3.765 124.126 120.400 -0.065 0.000 2.270 90 K HA 0.685 5.004 4.320 -0.001 0.000 0.255 90 K C -0.992 175.610 176.600 0.003 0.000 0.936 90 K CA -0.570 55.702 56.287 -0.025 0.000 0.809 90 K CB 2.093 34.581 32.500 -0.021 0.000 1.131 90 K HN 0.687 nan 8.250 nan 0.000 0.427 91 E N 1.296 121.518 120.200 0.036 0.000 2.272 91 E HA 0.252 4.601 4.350 -0.001 0.000 0.269 91 E C -1.121 175.512 176.600 0.055 0.000 0.877 91 E CA -0.941 55.523 56.400 0.106 0.000 0.755 91 E CB 2.488 32.293 29.700 0.174 0.000 1.192 91 E HN 0.113 nan 8.360 nan 0.000 0.422 92 V N 3.308 123.227 119.914 0.008 0.000 2.455 92 V HA 0.027 4.146 4.120 -0.001 0.000 0.273 92 V C -0.050 176.010 176.094 -0.056 0.000 1.045 92 V CA -0.423 61.840 62.300 -0.062 0.000 0.976 92 V CB 0.605 32.339 31.823 -0.149 0.000 0.993 92 V HN 0.658 nan 8.190 nan 0.000 0.475 93 D N 4.242 124.627 120.400 -0.025 0.000 2.533 93 D HA 0.224 4.863 4.640 -0.001 0.000 0.236 93 D C 1.304 177.581 176.300 -0.039 0.000 1.137 93 D CA 1.599 55.594 54.000 -0.009 0.000 0.867 93 D CB 0.996 41.794 40.800 -0.004 0.000 1.170 93 D HN 0.961 nan 8.370 nan 0.000 0.474 94 G N 1.917 110.708 108.800 -0.016 0.000 2.189 94 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.267 94 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.267 94 G C 1.364 176.214 174.900 -0.085 0.000 0.975 94 G CA 0.439 45.523 45.100 -0.027 0.000 0.644 94 G HN 0.656 nan 8.290 nan 0.000 0.537 95 c N -0.375 118.109 118.600 -0.193 0.000 2.495 95 c HA 0.627 5.196 4.570 -0.001 0.000 0.275 95 c C 0.897 174.731 174.090 -0.427 0.000 1.392 95 c CA 0.239 56.330 56.329 -0.397 0.000 1.766 95 c CB -0.979 41.124 42.510 -0.678 0.000 1.933 95 c HN 0.313 nan 8.230 nan 0.000 0.519 96 F N 0.611 120.568 119.950 0.011 0.000 2.538 96 F HA 0.587 5.113 4.527 -0.001 0.000 0.325 96 F C 0.408 176.219 175.800 0.019 0.000 1.066 96 F CA -1.017 56.994 58.000 0.018 0.000 0.946 96 F CB 0.919 39.935 39.000 0.027 0.000 1.199 96 F HN -0.086 nan 8.300 nan 0.000 0.473 97 M N 1.886 121.633 119.600 0.245 0.000 2.240 97 M HA 0.115 4.595 4.480 -0.001 0.000 0.333 97 M C 0.829 177.203 176.300 0.123 0.000 1.110 97 M CA -0.227 55.156 55.300 0.139 0.000 1.173 97 M CB 0.381 33.044 32.600 0.104 0.000 1.458 97 M HN 0.522 nan 8.290 nan 0.000 0.458 98 D N 1.808 122.257 120.400 0.082 0.000 2.172 98 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 98 D C 1.862 178.187 176.300 0.042 0.000 0.999 98 D CA 2.040 56.075 54.000 0.059 0.000 0.856 98 D CB -0.229 40.595 40.800 0.041 0.000 0.934 98 D HN 0.768 nan 8.370 nan 0.000 0.453 99 A N 0.358 123.202 122.820 0.039 0.000 1.930 99 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 99 A C 2.133 179.722 177.584 0.008 0.000 1.175 99 A CA 1.252 53.301 52.037 0.021 0.000 0.627 99 A CB -0.449 18.569 19.000 0.030 0.000 0.815 99 A HN 0.220 nan 8.150 nan 0.000 0.443 100 Q N -0.625 119.188 119.800 0.022 0.000 2.079 100 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 100 Q C 2.153 178.075 176.000 -0.131 0.000 0.974 100 Q CA 1.548 57.326 55.803 -0.042 0.000 0.840 100 Q CB -0.150 28.593 28.738 0.007 0.000 0.898 100 Q HN 0.643 nan 8.270 nan 0.000 0.430 101 K N 0.721 121.086 120.400 -0.059 0.000 2.057 101 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 101 K C 1.979 178.561 176.600 -0.030 0.000 1.049 101 K CA 1.043 57.296 56.287 -0.055 0.000 0.931 101 K CB -0.037 32.495 32.500 0.054 0.000 0.714 101 K HN 0.162 nan 8.250 nan 0.000 0.440 102 I N 0.559 121.120 120.570 -0.016 0.000 2.226 102 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 102 I C 2.424 178.522 176.117 -0.031 0.000 1.100 102 I CA 1.162 62.452 61.300 -0.018 0.000 1.374 102 I CB -0.362 37.621 38.000 -0.029 0.000 1.057 102 I HN 0.206 nan 8.210 nan 0.000 0.413 103 A N 1.036 123.829 122.820 -0.044 0.000 1.902 103 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 103 A C 2.278 179.897 177.584 0.057 0.000 1.181 103 A CA 1.534 53.562 52.037 -0.015 0.000 0.623 103 A CB -0.800 18.208 19.000 0.012 0.000 0.818 103 A HN 0.368 nan 8.150 nan 0.000 0.443 104 I N -0.065 120.488 120.570 -0.029 0.000 2.179 104 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 104 I C 1.720 177.889 176.117 0.088 0.000 1.088 104 I CA 1.547 62.823 61.300 -0.040 0.000 1.357 104 I CB -0.324 37.594 38.000 -0.137 0.000 1.051 104 I HN 0.253 nan 8.210 nan 0.000 0.409 105 D N 0.707 121.169 120.400 0.103 0.000 2.183 105 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 105 D C 2.127 178.512 176.300 0.143 0.000 0.969 105 D CA 0.897 54.995 54.000 0.162 0.000 0.842 105 D CB -0.113 40.755 40.800 0.114 0.000 0.957 105 D HN 0.315 nan 8.370 nan 0.000 0.484 106 K N 0.305 120.767 120.400 0.104 0.000 2.057 106 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 106 K C 2.043 178.756 176.600 0.189 0.000 1.049 106 K CA 0.409 56.771 56.287 0.125 0.000 0.931 106 K CB -0.160 32.365 32.500 0.043 0.000 0.714 106 K HN 0.036 nan 8.250 nan 0.000 0.440 107 L N 0.698 122.016 121.223 0.158 0.000 1.970 107 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 107 L C 1.945 178.687 176.870 -0.213 0.000 1.071 107 L CA 1.814 56.550 54.840 -0.173 0.000 0.751 107 L CB -0.672 41.120 42.059 -0.445 0.000 0.889 107 L HN 0.019 nan 8.230 nan 0.000 0.432 108 F N -0.702 119.277 119.950 0.049 0.000 2.234 108 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 108 F C 2.957 178.823 175.800 0.110 0.000 1.087 108 F CA 1.420 59.467 58.000 0.078 0.000 1.340 108 F CB -1.265 37.788 39.000 0.088 0.000 1.031 108 F HN 0.189 nan 8.300 nan 0.000 0.500 109 S N 0.029 115.877 115.700 0.247 0.000 2.368 109 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 109 S C 2.172 176.855 174.600 0.138 0.000 1.030 109 S CA 1.428 59.731 58.200 0.173 0.000 0.999 109 S CB -0.360 62.917 63.200 0.129 0.000 0.844 109 S HN 0.450 nan 8.310 nan 0.000 0.459 110 M N 0.564 120.229 119.600 0.109 0.000 2.132 110 M HA -0.023 4.456 4.480 -0.001 0.000 0.263 110 M C 1.815 178.167 176.300 0.088 0.000 1.065 110 M CA 1.490 56.835 55.300 0.075 0.000 1.122 110 M CB -0.238 32.387 32.600 0.042 0.000 1.365 110 M HN 0.352 nan 8.290 nan 0.000 0.411 111 L N 0.035 121.324 121.223 0.110 0.000 2.131 111 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 111 L C 2.546 179.587 176.870 0.284 0.000 1.092 111 L CA 1.350 56.333 54.840 0.239 0.000 0.759 111 L CB -0.759 41.491 42.059 0.318 0.000 0.903 111 L HN 0.385 nan 8.230 nan 0.000 0.435 112 K N 0.204 120.754 120.400 0.249 0.000 2.057 112 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 112 K C 1.576 178.240 176.600 0.106 0.000 1.050 112 K CA 1.687 58.081 56.287 0.178 0.000 0.935 112 K CB 0.081 32.686 32.500 0.175 0.000 0.715 112 K HN 0.217 nan 8.250 nan 0.000 0.439 113 D N -0.327 120.132 120.400 0.098 0.000 2.178 113 D HA 0.035 4.674 4.640 -0.001 0.000 0.202 113 D C 0.628 176.964 176.300 0.059 0.000 0.974 113 D CA 1.331 55.371 54.000 0.066 0.000 0.841 113 D CB 0.213 41.048 40.800 0.060 0.000 0.953 113 D HN 0.457 nan 8.370 nan 0.000 0.478 114 G N -0.681 108.168 108.800 0.081 0.000 2.627 114 G HA2 0.263 4.222 3.960 -0.001 0.000 0.680 114 G HA3 0.263 4.222 3.960 -0.001 0.000 0.680 114 G C -0.721 174.232 174.900 0.088 0.000 1.341 114 G CA -0.500 44.653 45.100 0.088 0.000 0.835 114 G HN 0.470 nan 8.290 nan 0.000 0.643 115 V N -1.493 118.495 119.914 0.124 0.000 3.160 115 V HA 0.939 5.058 4.120 -0.001 0.000 0.310 115 V C -0.059 176.088 176.094 0.088 0.000 1.181 115 V CA -1.233 61.107 62.300 0.065 0.000 1.047 115 V CB 1.845 33.667 31.823 -0.002 0.000 1.068 115 V HN 1.358 nan 8.190 nan 0.000 0.441 116 V N 2.332 122.266 119.914 0.033 0.000 2.435 116 V HA 0.502 4.621 4.120 -0.001 0.000 0.290 116 V C -0.188 175.908 176.094 0.002 0.000 1.030 116 V CA -0.431 61.899 62.300 0.049 0.000 0.881 116 V CB 1.354 33.190 31.823 0.021 0.000 0.983 116 V HN 0.730 nan 8.190 nan 0.000 0.445 117 L N 5.615 126.872 121.223 0.057 0.000 2.295 117 L HA 0.602 4.942 4.340 -0.001 0.000 0.285 117 L C -0.035 176.828 176.870 -0.011 0.000 1.035 117 L CA -0.634 54.174 54.840 -0.053 0.000 0.806 117 L CB 1.277 43.245 42.059 -0.151 0.000 1.214 117 L HN 0.435 nan 8.230 nan 0.000 0.426 118 K N 3.234 123.590 120.400 -0.073 0.000 2.521 118 K HA 0.441 4.760 4.320 -0.001 0.000 0.248 118 K C 0.012 176.577 176.600 -0.058 0.000 0.978 118 K CA -0.240 56.022 56.287 -0.042 0.000 0.947 118 K CB 2.097 34.572 32.500 -0.042 0.000 1.165 118 K HN 0.775 nan 8.250 nan 0.000 0.445 119 G N 2.052 110.837 108.800 -0.025 0.000 2.537 119 G HA2 0.420 4.379 3.960 -0.001 0.000 0.297 119 G HA3 0.420 4.379 3.960 -0.001 0.000 0.297 119 G C -0.194 174.710 174.900 0.006 0.000 1.310 119 G CA -0.482 44.609 45.100 -0.015 0.000 1.027 119 G HN 0.668 nan 8.290 nan 0.000 0.505 120 N N -2.781 115.932 118.700 0.021 0.000 2.853 120 N HA 0.324 5.063 4.740 -0.001 0.000 0.258 120 N C -0.143 175.387 175.510 0.034 0.000 1.444 120 N CA -0.937 52.126 53.050 0.022 0.000 0.837 120 N CB 1.851 40.346 38.487 0.014 0.000 1.489 120 N HN 0.289 nan 8.380 nan 0.000 0.529 121 K N -0.072 120.345 120.400 0.028 0.000 2.417 121 K HA 0.317 4.636 4.320 -0.001 0.000 0.196 121 K C 0.433 177.051 176.600 0.029 0.000 1.023 121 K CA 0.176 56.482 56.287 0.031 0.000 1.122 121 K CB -0.083 32.433 32.500 0.026 0.000 0.850 121 K HN 0.538 nan 8.250 nan 0.000 0.521 122 I N 1.079 121.665 120.570 0.028 0.000 2.512 122 I HA -0.132 4.037 4.170 -0.001 0.000 0.247 122 I C 0.851 176.986 176.117 0.030 0.000 1.094 122 I CA 0.500 61.815 61.300 0.025 0.000 1.427 122 I CB 0.151 38.163 38.000 0.019 0.000 1.149 122 I HN 0.181 nan 8.210 nan 0.000 0.438 123 N N -1.539 117.183 118.700 0.037 0.000 3.479 123 N HA 0.135 4.874 4.740 -0.001 0.000 0.336 123 N C -0.520 175.035 175.510 0.076 0.000 1.623 123 N CA -0.534 52.545 53.050 0.048 0.000 0.759 123 N CB 0.232 38.743 38.487 0.041 0.000 2.016 123 N HN -0.228 nan 8.380 nan 0.000 0.637 124 D N -0.520 119.942 120.400 0.103 0.000 2.342 124 D HA 0.134 4.773 4.640 -0.001 0.000 0.221 124 D C -0.275 176.194 176.300 0.281 0.000 1.101 124 D CA 0.266 54.385 54.000 0.199 0.000 0.837 124 D CB -0.044 40.868 40.800 0.187 0.000 0.938 124 D HN 0.461 nan 8.370 nan 0.000 0.508 125 T N 1.156 115.795 114.554 0.141 0.000 2.940 125 T HA 0.219 4.568 4.350 -0.001 0.000 0.309 125 T C 0.675 175.360 174.700 -0.024 0.000 1.056 125 T CA 0.363 62.504 62.100 0.068 0.000 1.137 125 T CB 1.015 69.894 68.868 0.018 0.000 0.976 125 T HN -0.008 nan 8.240 nan 0.000 0.547 126 I N 3.168 123.643 120.570 -0.158 0.000 2.478 126 I HA 0.335 4.504 4.170 -0.001 0.000 0.287 126 I C -0.419 175.539 176.117 -0.264 0.000 1.042 126 I CA -0.768 60.377 61.300 -0.258 0.000 1.067 126 I CB 1.681 39.387 38.000 -0.490 0.000 1.233 126 I HN 0.327 nan 8.210 nan 0.000 0.431 127 L N 6.286 127.394 121.223 -0.193 0.000 2.326 127 L HA 0.446 4.786 4.340 -0.001 0.000 0.278 127 L C -0.569 176.171 176.870 -0.216 0.000 1.092 127 L CA -0.668 54.064 54.840 -0.180 0.000 0.810 127 L CB 1.167 43.159 42.059 -0.112 0.000 1.153 127 L HN 0.419 nan 8.230 nan 0.000 0.439 128 I N 2.900 123.323 120.570 -0.245 0.000 2.312 128 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 128 I C 0.055 176.071 176.117 -0.168 0.000 1.008 128 I CA 0.126 61.273 61.300 -0.255 0.000 1.226 128 I CB 1.165 38.945 38.000 -0.367 0.000 1.371 128 I HN 0.540 nan 8.210 nan 0.000 0.468 129 E N 6.236 126.367 120.200 -0.115 0.000 2.212 129 E HA 0.697 5.046 4.350 -0.001 0.000 0.268 129 E C -0.762 175.810 176.600 -0.048 0.000 0.902 129 E CA -1.133 55.225 56.400 -0.071 0.000 0.779 129 E CB 2.617 32.287 29.700 -0.050 0.000 1.172 129 E HN 0.322 nan 8.360 nan 0.000 0.409 130 K N 1.815 122.195 120.400 -0.032 0.000 2.569 130 K HA 0.108 4.427 4.320 -0.001 0.000 0.259 130 K C -1.615 174.979 176.600 -0.009 0.000 0.932 130 K CA -0.508 55.770 56.287 -0.014 0.000 0.833 130 K CB 1.147 33.642 32.500 -0.008 0.000 1.340 130 K HN 0.432 nan 8.250 nan 0.000 0.429 131 D N 2.711 123.108 120.400 -0.005 0.000 2.699 131 D HA -0.175 4.464 4.640 -0.001 0.000 0.239 131 D C 0.646 176.940 176.300 -0.010 0.000 1.136 131 D CA 2.034 56.030 54.000 -0.006 0.000 0.668 131 D CB -1.241 39.556 40.800 -0.004 0.000 1.060 131 D HN 1.069 nan 8.370 nan 0.000 0.429 132 G N -0.148 108.645 108.800 -0.011 0.000 2.189 132 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 132 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 132 G C 0.178 175.068 174.900 -0.016 0.000 0.975 132 G CA 1.154 46.247 45.100 -0.013 0.000 0.644 132 G HN 0.812 nan 8.290 nan 0.000 0.537 133 E N -0.682 119.507 120.200 -0.018 0.000 2.359 133 E HA 0.667 5.016 4.350 -0.001 0.000 0.266 133 E C -0.595 175.988 176.600 -0.029 0.000 0.920 133 E CA -1.097 55.291 56.400 -0.022 0.000 0.788 133 E CB 2.124 31.811 29.700 -0.022 0.000 1.279 133 E HN 0.228 nan 8.360 nan 0.000 0.438 134 V N 3.158 123.053 119.914 -0.032 0.000 2.455 134 V HA 0.072 4.191 4.120 -0.001 0.000 0.273 134 V C 0.918 176.986 176.094 -0.043 0.000 1.045 134 V CA -0.346 61.926 62.300 -0.047 0.000 0.976 134 V CB 0.893 32.691 31.823 -0.043 0.000 0.993 134 V HN 0.671 nan 8.190 nan 0.000 0.475 135 K N 4.083 124.442 120.400 -0.068 0.000 2.141 135 K HA 0.370 4.689 4.320 -0.001 0.000 0.202 135 K C 0.024 176.572 176.600 -0.088 0.000 1.045 135 K CA 0.899 57.160 56.287 -0.043 0.000 0.971 135 K CB 0.258 32.709 32.500 -0.082 0.000 0.795 135 K HN 0.490 nan 8.250 nan 0.000 0.459 136 L N 0.480 121.593 121.223 -0.183 0.000 2.479 136 L HA 0.371 4.710 4.340 -0.001 0.000 0.255 136 L C -1.082 175.661 176.870 -0.210 0.000 1.026 136 L CA -1.082 53.629 54.840 -0.215 0.000 0.842 136 L CB 2.247 44.071 42.059 -0.392 0.000 1.444 136 L HN -0.091 nan 8.230 nan 0.000 0.409 137 K N 0.933 121.221 120.400 -0.188 0.000 2.371 137 K HA 0.737 5.056 4.320 -0.001 0.000 0.251 137 K C -1.598 174.847 176.600 -0.257 0.000 0.934 137 K CA -0.734 55.429 56.287 -0.207 0.000 0.798 137 K CB 2.324 34.748 32.500 -0.127 0.000 1.204 137 K HN 0.447 nan 8.250 nan 0.000 0.427 138 L N 3.780 124.806 121.223 -0.329 0.000 2.265 138 L HA 0.360 4.699 4.340 -0.001 0.000 0.288 138 L C -0.477 176.321 176.870 -0.119 0.000 1.058 138 L CA -1.051 53.587 54.840 -0.337 0.000 0.809 138 L CB 0.828 42.472 42.059 -0.692 0.000 1.179 138 L HN 0.534 nan 8.230 nan 0.000 0.429 139 I N 3.800 124.282 120.570 -0.146 0.000 2.377 139 I HA 0.338 4.507 4.170 -0.001 0.000 0.293 139 I C 0.465 176.585 176.117 0.005 0.000 0.987 139 I CA -0.504 60.719 61.300 -0.129 0.000 1.185 139 I CB 1.534 39.305 38.000 -0.383 0.000 1.341 139 I HN 0.642 nan 8.210 nan 0.000 0.455 140 R N 3.248 123.806 120.500 0.096 0.000 2.623 140 R HA 0.426 4.765 4.340 -0.001 0.000 0.271 140 R C 0.341 176.630 176.300 -0.019 0.000 1.043 140 R CA 0.879 56.907 56.100 -0.121 0.000 1.083 140 R CB 0.453 30.645 30.300 -0.180 0.000 0.974 140 R HN 0.969 nan 8.270 nan 0.000 0.436 141 G N 3.022 111.787 108.800 -0.059 0.000 2.663 141 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 141 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 141 G C -0.027 174.998 174.900 0.208 0.000 1.288 141 G CA -0.414 44.716 45.100 0.050 0.000 0.836 141 G HN 0.803 nan 8.290 nan 0.000 0.584 142 I N 0.000 120.628 120.570 0.096 0.000 2.984 142 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 142 I CA 0.000 61.336 61.300 0.059 0.000 1.566 142 I CB 0.000 38.004 38.000 0.007 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494