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 1jht_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 I N 3.993 124.541 120.570 -0.036 0.000 2.359 1 I HA 0.502 4.673 4.170 0.001 0.000 0.294 1 I C -0.524 175.629 176.117 0.060 0.000 0.987 1 I CA -0.221 61.059 61.300 -0.033 0.000 1.225 1 I CB 1.595 39.507 38.000 -0.145 0.000 1.366 1 I HN 0.730 nan 8.210 nan 0.000 0.466 2 Q N 5.789 125.649 119.800 0.101 0.000 2.330 2 Q HA 0.554 4.894 4.340 0.001 0.000 0.269 2 Q C -0.916 175.199 176.000 0.190 0.000 1.022 2 Q CA -0.446 55.473 55.803 0.193 0.000 0.796 2 Q CB 2.570 31.403 28.738 0.158 0.000 1.271 2 Q HN 0.396 nan 8.270 nan 0.000 0.450 3 R N 0.923 121.583 120.500 0.266 0.000 2.480 3 R HA 0.512 4.852 4.340 0.001 0.000 0.306 3 R C -0.603 175.806 176.300 0.181 0.000 0.958 3 R CA -0.694 55.523 56.100 0.195 0.000 0.861 3 R CB 2.113 32.523 30.300 0.183 0.000 1.171 3 R HN 0.462 nan 8.270 nan 0.000 0.445 4 T N 4.067 118.694 114.554 0.123 0.000 2.907 4 T HA 0.258 4.608 4.350 0.001 0.000 0.298 4 T C -2.081 172.633 174.700 0.025 0.000 1.017 4 T CA -1.620 60.520 62.100 0.066 0.000 1.118 4 T CB 0.668 69.581 68.868 0.075 0.000 0.948 4 T HN 0.336 nan 8.240 nan 0.000 0.531 5 P HA 0.264 nan 4.420 nan 0.000 0.275 5 P C -0.969 176.338 177.300 0.011 0.000 1.227 5 P CA -0.411 62.676 63.100 -0.022 0.000 0.781 5 P CB 0.693 32.242 31.700 -0.252 0.000 0.906 6 K N 2.543 122.975 120.400 0.054 0.000 2.143 6 K HA 0.526 4.847 4.320 0.001 0.000 0.272 6 K C -0.093 176.531 176.600 0.039 0.000 1.001 6 K CA -0.597 55.721 56.287 0.053 0.000 0.915 6 K CB 0.799 33.343 32.500 0.073 0.000 1.047 6 K HN 0.389 nan 8.250 nan 0.000 0.458 7 I N 2.736 123.341 120.570 0.058 0.000 2.498 7 I HA 0.261 4.431 4.170 0.001 0.000 0.290 7 I C -0.598 175.611 176.117 0.153 0.000 1.032 7 I CA -0.596 60.751 61.300 0.078 0.000 1.073 7 I CB 1.676 39.700 38.000 0.041 0.000 1.251 7 I HN 0.596 nan 8.210 nan 0.000 0.426 8 Q N 4.666 124.618 119.800 0.252 0.000 2.304 8 Q HA 0.641 4.982 4.340 0.001 0.000 0.270 8 Q C -1.292 174.981 176.000 0.455 0.000 1.035 8 Q CA -0.729 55.283 55.803 0.349 0.000 0.781 8 Q CB 3.569 32.533 28.738 0.376 0.000 1.261 8 Q HN 0.399 nan 8.270 nan 0.000 0.444 9 V N 3.914 124.078 119.914 0.417 0.000 2.409 9 V HA 0.610 4.731 4.120 0.001 0.000 0.291 9 V C -1.061 175.328 176.094 0.490 0.000 1.020 9 V CA -0.659 61.824 62.300 0.305 0.000 0.848 9 V CB 0.328 32.295 31.823 0.239 0.000 0.990 9 V HN 0.747 nan 8.190 nan 0.000 0.430 10 Y N 1.680 122.046 120.300 0.111 0.000 2.750 10 Y HA 0.776 5.326 4.550 0.000 0.000 0.335 10 Y C -0.281 175.584 175.900 -0.058 0.000 1.252 10 Y CA -1.351 56.858 58.100 0.182 0.000 1.064 10 Y CB 0.892 39.464 38.460 0.187 0.000 1.321 10 Y HN 0.529 nan 8.280 nan 0.000 0.451 11 S N 0.674 116.482 115.700 0.180 0.000 2.617 11 S HA 0.447 4.918 4.470 0.001 0.000 0.283 11 S C 0.769 175.454 174.600 0.142 0.000 1.189 11 S CA -0.517 57.714 58.200 0.051 0.000 1.036 11 S CB 2.173 65.532 63.200 0.264 0.000 1.014 11 S HN 1.014 nan 8.310 nan 0.000 0.522 12 R N 0.564 121.078 120.500 0.023 0.000 2.075 12 R HA -0.032 4.308 4.340 0.001 0.000 0.232 12 R C 0.029 176.189 176.300 -0.234 0.000 1.126 12 R CA 1.132 57.142 56.100 -0.151 0.000 0.963 12 R CB -0.125 29.971 30.300 -0.341 0.000 0.858 12 R HN 0.777 nan 8.270 nan 0.000 0.435 13 H N -0.535 118.631 119.070 0.160 0.000 2.731 13 H HA 0.356 4.912 4.556 0.000 0.000 0.368 13 H C -2.374 173.047 175.328 0.156 0.000 1.168 13 H CA -2.901 53.224 56.048 0.128 0.000 1.181 13 H CB 1.284 31.105 29.762 0.099 0.000 1.743 13 H HN 0.001 nan 8.280 nan 0.000 0.547 14 P HA -0.010 nan 4.420 nan 0.000 0.261 14 P C -0.543 176.887 177.300 0.216 0.000 1.173 14 P CA 0.188 63.413 63.100 0.209 0.000 0.760 14 P CB 0.323 32.107 31.700 0.141 0.000 0.783 15 A N 3.272 126.250 122.820 0.264 0.000 2.450 15 A HA 0.236 4.556 4.320 0.001 0.000 0.255 15 A C 0.238 177.910 177.584 0.148 0.000 1.096 15 A CA 0.176 52.374 52.037 0.268 0.000 0.778 15 A CB -0.183 19.113 19.000 0.494 0.000 1.031 15 A HN 0.588 nan 8.150 nan 0.000 0.494 16 E N 2.965 123.216 120.200 0.087 0.000 2.281 16 E HA 0.133 4.483 4.350 0.001 0.000 0.266 16 E C -1.008 175.600 176.600 0.013 0.000 0.893 16 E CA -0.774 55.653 56.400 0.044 0.000 0.798 16 E CB 0.692 30.407 29.700 0.025 0.000 1.245 16 E HN 0.795 nan 8.360 nan 0.000 0.410 17 N N 2.097 120.814 118.700 0.027 0.000 2.357 17 N HA -0.004 4.736 4.740 0.001 0.000 0.257 17 N C 0.960 176.463 175.510 -0.012 0.000 1.250 17 N CA 1.865 54.925 53.050 0.015 0.000 0.862 17 N CB 1.008 39.516 38.487 0.034 0.000 1.066 17 N HN 0.931 nan 8.380 nan 0.000 0.468 18 G N 0.776 109.556 108.800 -0.033 0.000 2.199 18 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 18 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 18 G C -0.051 174.813 174.900 -0.060 0.000 0.982 18 G CA 0.135 45.213 45.100 -0.037 0.000 0.632 18 G HN 0.478 nan 8.290 nan 0.000 0.529 19 K N 1.591 121.941 120.400 -0.083 0.000 2.274 19 K HA 0.564 4.885 4.320 0.001 0.000 0.262 19 K C 0.660 177.166 176.600 -0.157 0.000 0.961 19 K CA 0.095 56.329 56.287 -0.089 0.000 0.833 19 K CB 1.611 34.078 32.500 -0.055 0.000 1.102 19 K HN 0.581 nan 8.250 nan 0.000 0.436 20 S N 2.877 118.497 115.700 -0.133 0.000 2.552 20 S HA 0.153 4.624 4.470 0.001 0.000 0.289 20 S C 0.305 174.826 174.600 -0.132 0.000 1.304 20 S CA -0.189 57.906 58.200 -0.177 0.000 1.063 20 S CB 0.667 63.802 63.200 -0.108 0.000 0.848 20 S HN 0.663 nan 8.310 nan 0.000 0.499 21 N N 0.428 118.991 118.700 -0.230 0.000 3.439 21 N HA 0.559 5.300 4.740 0.001 0.000 0.313 21 N C -2.101 173.440 175.510 0.052 0.000 1.598 21 N CA -0.792 52.272 53.050 0.024 0.000 0.830 21 N CB 1.060 39.491 38.487 -0.093 0.000 1.849 21 N HN 0.580 nan 8.380 nan 0.000 0.598 22 F N 0.912 120.990 119.950 0.212 0.000 2.547 22 F HA 0.478 5.006 4.527 0.001 0.000 0.316 22 F C -0.187 175.604 175.800 -0.014 0.000 1.121 22 F CA -0.733 57.367 58.000 0.168 0.000 0.911 22 F CB 1.582 40.604 39.000 0.036 0.000 1.179 22 F HN 0.214 nan 8.300 nan 0.000 0.443 23 L N 5.298 126.352 121.223 -0.281 0.000 2.264 23 L HA 0.525 4.865 4.340 0.001 0.000 0.289 23 L C -0.847 175.773 176.870 -0.417 0.000 1.044 23 L CA -0.178 54.164 54.840 -0.829 0.000 0.807 23 L CB 0.214 41.336 42.059 -1.562 0.000 1.192 23 L HN 0.449 nan 8.230 nan 0.000 0.425 24 N N 3.761 122.149 118.700 -0.520 0.000 2.370 24 N HA 0.435 5.175 4.740 0.001 0.000 0.303 24 N C -1.398 173.886 175.510 -0.376 0.000 1.103 24 N CA -0.352 52.432 53.050 -0.443 0.000 0.848 24 N CB 1.922 39.910 38.487 -0.832 0.000 1.235 24 N HN 0.638 nan 8.380 nan 0.000 0.496 25 c N 3.197 121.764 118.600 -0.055 0.000 2.455 25 c HA 0.366 4.937 4.570 0.001 0.000 0.321 25 c C -1.089 173.165 174.090 0.274 0.000 1.102 25 c CA -0.776 55.602 56.329 0.082 0.000 1.413 25 c CB -1.431 41.113 42.510 0.056 0.000 1.952 25 c HN 0.676 nan 8.230 nan 0.000 0.428 26 Y N 6.485 126.919 120.300 0.223 0.000 2.367 26 Y HA 0.549 5.100 4.550 0.000 0.000 0.342 26 Y C 0.012 176.065 175.900 0.256 0.000 0.979 26 Y CA -0.467 57.811 58.100 0.296 0.000 1.161 26 Y CB 1.163 39.855 38.460 0.387 0.000 1.155 26 Y HN 0.655 nan 8.280 nan 0.000 0.503 27 V N 4.215 124.059 119.914 -0.116 0.000 2.384 27 V HA 0.908 5.029 4.120 0.001 0.000 0.287 27 V C -0.525 175.528 176.094 -0.069 0.000 1.020 27 V CA -0.067 62.164 62.300 -0.114 0.000 0.850 27 V CB 0.693 32.432 31.823 -0.139 0.000 0.987 27 V HN 0.836 nan 8.190 nan 0.000 0.436 28 S N 2.447 118.140 115.700 -0.012 0.000 2.685 28 S HA 0.866 5.337 4.470 0.001 0.000 0.282 28 S C 0.754 175.501 174.600 0.246 0.000 1.159 28 S CA -0.078 58.197 58.200 0.124 0.000 0.833 28 S CB 1.220 64.325 63.200 -0.158 0.000 1.151 28 S HN 2.602 nan 8.310 nan 0.000 0.485 29 G N 0.319 109.218 108.800 0.164 0.000 2.187 29 G HA2 -0.213 3.747 3.960 0.001 0.000 0.261 29 G HA3 -0.213 3.747 3.960 0.001 0.000 0.261 29 G C -0.199 174.800 174.900 0.165 0.000 1.000 29 G CA 0.811 45.986 45.100 0.125 0.000 0.718 29 G HN 1.562 nan 8.290 nan 0.000 0.519 30 F N -1.049 118.953 119.950 0.086 0.000 2.450 30 F HA 0.914 5.442 4.527 0.001 0.000 0.328 30 F C 0.141 176.111 175.800 0.284 0.000 1.068 30 F CA -2.046 55.971 58.000 0.029 0.000 1.007 30 F CB 1.382 40.221 39.000 -0.269 0.000 1.251 30 F HN 0.200 nan 8.300 nan 0.000 0.492 31 H N 0.930 120.227 119.070 0.377 0.000 3.151 31 H HA 0.272 4.829 4.556 0.000 0.000 0.333 31 H C -3.073 172.549 175.328 0.489 0.000 1.093 31 H CA -1.323 54.985 56.048 0.432 0.000 1.342 31 H CB 2.883 32.772 29.762 0.212 0.000 1.983 31 H HN 0.496 nan 8.280 nan 0.000 0.503 32 P HA 0.014 nan 4.420 nan 0.000 0.275 32 P C 0.753 178.165 177.300 0.187 0.000 1.270 32 P CA -0.013 63.201 63.100 0.189 0.000 0.791 32 P CB 0.843 32.621 31.700 0.131 0.000 1.089 33 S N -2.134 113.426 115.700 -0.234 0.000 2.453 33 S HA -0.064 4.407 4.470 0.001 0.000 0.231 33 S C 0.584 175.188 174.600 0.006 0.000 1.005 33 S CA 0.479 58.430 58.200 -0.414 0.000 0.949 33 S CB -0.907 61.667 63.200 -1.043 0.000 0.774 33 S HN 0.341 nan 8.310 nan 0.000 0.510 34 D N 1.694 122.090 120.400 -0.006 0.000 2.401 34 D HA 0.436 5.076 4.640 0.001 0.000 0.254 34 D C -0.466 175.858 176.300 0.041 0.000 1.192 34 D CA 0.518 54.509 54.000 -0.016 0.000 0.885 34 D CB 0.719 41.481 40.800 -0.063 0.000 1.147 34 D HN 0.438 nan 8.370 nan 0.000 0.478 35 I N 1.037 121.596 120.570 -0.018 0.000 2.842 35 I HA 0.159 4.329 4.170 0.001 0.000 0.297 35 I C -1.243 174.785 176.117 -0.149 0.000 1.380 35 I CA -0.681 60.566 61.300 -0.087 0.000 1.018 35 I CB 1.971 39.774 38.000 -0.328 0.000 1.311 35 I HN 0.104 nan 8.210 nan 0.000 0.439 36 E N 5.745 125.841 120.200 -0.173 0.000 2.158 36 E HA 0.578 4.928 4.350 0.001 0.000 0.271 36 E C -1.482 174.934 176.600 -0.308 0.000 0.911 36 E CA -0.723 55.559 56.400 -0.197 0.000 0.767 36 E CB 2.620 32.240 29.700 -0.135 0.000 1.120 36 E HN 0.259 nan 8.360 nan 0.000 0.405 37 V N 3.630 123.258 119.914 -0.477 0.000 2.525 37 V HA 0.340 4.460 4.120 0.001 0.000 0.299 37 V C -0.711 175.063 176.094 -0.533 0.000 1.034 37 V CA -0.823 61.076 62.300 -0.669 0.000 0.863 37 V CB 1.908 32.920 31.823 -1.352 0.000 0.999 37 V HN 0.689 nan 8.190 nan 0.000 0.423 38 D N 4.154 124.374 120.400 -0.300 0.000 2.780 38 D HA 0.536 5.177 4.640 0.001 0.000 0.242 38 D C -0.874 175.363 176.300 -0.105 0.000 1.135 38 D CA -0.365 53.539 54.000 -0.160 0.000 0.859 38 D CB 3.082 43.820 40.800 -0.104 0.000 1.530 38 D HN 0.305 nan 8.370 nan 0.000 0.493 39 L N 1.985 123.176 121.223 -0.054 0.000 2.334 39 L HA 0.496 4.836 4.340 0.001 0.000 0.277 39 L C -0.257 176.607 176.870 -0.011 0.000 1.075 39 L CA -0.617 54.205 54.840 -0.029 0.000 0.804 39 L CB 1.061 43.103 42.059 -0.027 0.000 1.174 39 L HN 0.144 nan 8.230 nan 0.000 0.438 40 L N 3.503 124.729 121.223 0.005 0.000 2.365 40 L HA 0.519 4.860 4.340 0.001 0.000 0.273 40 L C -0.376 176.454 176.870 -0.066 0.000 1.000 40 L CA -0.643 54.185 54.840 -0.020 0.000 0.819 40 L CB 2.073 44.116 42.059 -0.026 0.000 1.284 40 L HN 0.500 nan 8.230 nan 0.000 0.418 41 K N 3.568 123.877 120.400 -0.152 0.000 2.449 41 K HA 0.268 4.589 4.320 0.001 0.000 0.257 41 K C -0.445 175.992 176.600 -0.272 0.000 0.989 41 K CA -0.438 55.603 56.287 -0.410 0.000 0.916 41 K CB 0.531 32.857 32.500 -0.290 0.000 1.136 41 K HN 0.634 nan 8.250 nan 0.000 0.439 42 N N 3.309 121.842 118.700 -0.279 0.000 2.725 42 N HA -0.207 4.534 4.740 0.001 0.000 0.251 42 N C 0.475 175.932 175.510 -0.088 0.000 1.031 42 N CA 1.421 54.384 53.050 -0.145 0.000 0.720 42 N CB -1.179 37.234 38.487 -0.123 0.000 0.930 42 N HN 1.115 nan 8.380 nan 0.000 0.543 43 G N -0.901 107.854 108.800 -0.074 0.000 2.184 43 G HA2 -0.323 3.637 3.960 0.001 0.000 0.264 43 G HA3 -0.323 3.637 3.960 0.001 0.000 0.264 43 G C -0.209 174.664 174.900 -0.044 0.000 0.975 43 G CA 0.815 45.887 45.100 -0.046 0.000 0.642 43 G HN 0.589 nan 8.290 nan 0.000 0.536 44 E N -0.036 120.130 120.200 -0.056 0.000 2.187 44 E HA 0.450 4.800 4.350 0.001 0.000 0.268 44 E C 0.381 176.959 176.600 -0.038 0.000 0.896 44 E CA -1.011 55.364 56.400 -0.042 0.000 0.766 44 E CB 1.555 31.232 29.700 -0.039 0.000 1.142 44 E HN 0.292 nan 8.360 nan 0.000 0.408 45 R N 2.079 122.562 120.500 -0.028 0.000 2.566 45 R HA -0.022 4.319 4.340 0.001 0.000 0.273 45 R C -0.418 175.875 176.300 -0.011 0.000 0.981 45 R CA 0.108 56.195 56.100 -0.022 0.000 1.091 45 R CB 0.245 30.533 30.300 -0.021 0.000 0.924 45 R HN 0.324 nan 8.270 nan 0.000 0.411 46 I N 3.576 124.145 120.570 -0.002 0.000 2.365 46 I HA 0.050 4.221 4.170 0.001 0.000 0.291 46 I C 1.204 177.326 176.117 0.009 0.000 1.004 46 I CA 0.259 61.566 61.300 0.011 0.000 1.311 46 I CB 1.639 39.654 38.000 0.025 0.000 1.401 46 I HN 0.696 nan 8.210 nan 0.000 0.491 47 E N 3.669 123.874 120.200 0.008 0.000 2.060 47 E HA -0.074 4.277 4.350 0.001 0.000 0.189 47 E C 0.742 177.344 176.600 0.004 0.000 0.974 47 E CA 0.561 56.965 56.400 0.007 0.000 0.808 47 E CB 0.138 29.841 29.700 0.004 0.000 0.768 47 E HN 0.351 nan 8.360 nan 0.000 0.453 48 K N 2.041 122.439 120.400 -0.003 0.000 2.243 48 K HA 0.115 4.436 4.320 0.001 0.000 0.232 48 K C -1.329 175.248 176.600 -0.038 0.000 1.237 48 K CA -0.099 56.177 56.287 -0.019 0.000 1.161 48 K CB -0.057 32.433 32.500 -0.016 0.000 1.505 48 K HN -0.139 nan 8.250 nan 0.000 0.271 49 V N 2.698 122.590 119.914 -0.036 0.000 2.555 49 V HA 0.299 4.419 4.120 0.001 0.000 0.302 49 V C -0.200 175.808 176.094 -0.143 0.000 1.038 49 V CA -0.868 61.395 62.300 -0.061 0.000 0.887 49 V CB 1.813 33.665 31.823 0.049 0.000 0.991 49 V HN 0.565 nan 8.190 nan 0.000 0.434 50 E N 2.254 122.210 120.200 -0.407 0.000 2.264 50 E HA 0.737 5.087 4.350 0.001 0.000 0.260 50 E C -1.361 174.843 176.600 -0.660 0.000 0.961 50 E CA -0.781 55.254 56.400 -0.609 0.000 0.834 50 E CB 2.209 31.388 29.700 -0.868 0.000 1.230 50 E HN 0.977 nan 8.360 nan 0.000 0.412 51 H N -2.489 116.265 119.070 -0.527 0.000 3.012 51 H HA 0.427 4.983 4.556 0.001 0.000 0.367 51 H C -0.818 174.422 175.328 -0.146 0.000 1.211 51 H CA -1.056 54.672 56.048 -0.532 0.000 1.139 51 H CB 0.786 29.794 29.762 -1.256 0.000 1.838 51 H HN 0.426 nan 8.280 nan 0.000 0.550 52 S N 0.635 116.415 115.700 0.133 0.000 2.634 52 S HA 0.167 4.637 4.470 0.001 0.000 0.261 52 S C -0.284 174.403 174.600 0.146 0.000 1.271 52 S CA -0.788 57.500 58.200 0.146 0.000 0.985 52 S CB 0.497 63.815 63.200 0.197 0.000 0.968 52 S HN 0.689 nan 8.310 nan 0.000 0.568 53 D N 0.787 121.241 120.400 0.089 0.000 2.304 53 D HA 0.227 4.867 4.640 0.001 0.000 0.250 53 D C -0.013 176.310 176.300 0.039 0.000 1.107 53 D CA -0.382 53.661 54.000 0.071 0.000 0.885 53 D CB 0.936 41.756 40.800 0.034 0.000 1.192 53 D HN 0.451 nan 8.370 nan 0.000 0.436 54 L N 2.245 123.494 121.223 0.043 0.000 2.601 54 L HA 0.016 4.356 4.340 0.001 0.000 0.277 54 L C 0.178 177.031 176.870 -0.028 0.000 1.219 54 L CA 1.107 55.954 54.840 0.012 0.000 0.915 54 L CB 0.190 42.252 42.059 0.005 0.000 1.160 54 L HN 0.260 nan 8.230 nan 0.000 0.494 55 S N 3.637 119.218 115.700 -0.198 0.000 2.720 55 S HA 0.881 5.351 4.470 0.001 0.000 0.287 55 S C -1.180 173.215 174.600 -0.342 0.000 1.168 55 S CA -0.470 57.511 58.200 -0.364 0.000 0.832 55 S CB 0.928 63.786 63.200 -0.570 0.000 1.166 55 S HN 0.531 nan 8.310 nan 0.000 0.493 56 F N -0.584 119.237 119.950 -0.216 0.000 2.645 56 F HA 0.833 5.361 4.527 0.000 0.000 0.310 56 F C -0.186 175.676 175.800 0.103 0.000 1.102 56 F CA -0.917 57.010 58.000 -0.122 0.000 0.952 56 F CB 0.846 39.655 39.000 -0.319 0.000 1.326 56 F HN 0.386 nan 8.300 nan 0.000 0.456 57 S N 0.553 116.456 115.700 0.338 0.000 2.686 57 S HA 0.252 4.722 4.470 0.001 0.000 0.270 57 S C 1.136 175.741 174.600 0.008 0.000 1.194 57 S CA -0.568 57.729 58.200 0.162 0.000 0.990 57 S CB 1.288 64.553 63.200 0.108 0.000 1.029 57 S HN 0.851 nan 8.310 nan 0.000 0.560 58 K N 1.152 121.488 120.400 -0.106 0.000 2.074 58 K HA -0.203 4.117 4.320 0.001 0.000 0.209 58 K C 0.962 177.306 176.600 -0.427 0.000 1.048 58 K CA 2.000 58.129 56.287 -0.263 0.000 0.926 58 K CB -0.337 32.058 32.500 -0.174 0.000 0.713 58 K HN 0.695 nan 8.250 nan 0.000 0.444 59 D N -1.501 118.763 120.400 -0.227 0.000 2.338 59 D HA -0.140 4.500 4.640 0.001 0.000 0.239 59 D C -0.261 176.002 176.300 -0.061 0.000 1.095 59 D CA 0.218 54.120 54.000 -0.162 0.000 0.888 59 D CB -0.690 40.089 40.800 -0.035 0.000 0.899 59 D HN 0.550 nan 8.370 nan 0.000 0.525 60 W N 0.024 121.284 121.300 -0.066 0.000 2.062 60 W HA -0.297 4.363 4.660 0.000 0.000 0.257 60 W C 0.475 176.779 176.519 -0.357 0.000 1.024 60 W CA 0.517 57.697 57.345 -0.275 0.000 0.471 60 W CB -2.458 26.783 29.460 -0.366 0.000 2.039 60 W HN 0.219 nan 8.180 nan 0.000 1.321 61 S N 0.661 116.353 115.700 -0.013 0.000 2.576 61 S HA 0.556 5.026 4.470 0.001 0.000 0.276 61 S C -0.148 174.319 174.600 -0.221 0.000 1.339 61 S CA -0.612 57.541 58.200 -0.078 0.000 1.039 61 S CB 0.779 63.994 63.200 0.024 0.000 0.902 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.719 121.496 119.950 -0.288 0.000 2.370 62 F HA 0.555 5.082 4.527 0.000 0.000 0.324 62 F C 0.240 175.756 175.800 -0.474 0.000 1.116 62 F CA -0.586 57.090 58.000 -0.540 0.000 1.123 62 F CB 0.735 39.080 39.000 -1.092 0.000 1.238 62 F HN 0.757 nan 8.300 nan 0.000 0.536 63 Y N -0.301 120.025 120.300 0.043 0.000 2.513 63 Y HA 0.819 5.369 4.550 0.001 0.000 0.340 63 Y C -2.077 174.001 175.900 0.298 0.000 1.055 63 Y CA -1.800 56.400 58.100 0.166 0.000 1.020 63 Y CB 1.096 39.611 38.460 0.091 0.000 1.301 63 Y HN 0.477 nan 8.280 nan 0.000 0.453 64 L N 3.994 125.510 121.223 0.487 0.000 2.445 64 L HA 0.542 4.883 4.340 0.001 0.000 0.262 64 L C -1.657 175.502 176.870 0.481 0.000 0.974 64 L CA -1.113 53.985 54.840 0.429 0.000 0.822 64 L CB 2.593 44.913 42.059 0.435 0.000 1.339 64 L HN 0.764 nan 8.230 nan 0.000 0.409 65 L N 2.307 123.812 121.223 0.469 0.000 2.305 65 L HA 0.544 4.884 4.340 0.001 0.000 0.284 65 L C -1.482 175.628 176.870 0.400 0.000 1.013 65 L CA 0.058 55.200 54.840 0.502 0.000 0.819 65 L CB 0.929 43.237 42.059 0.414 0.000 1.227 65 L HN 0.277 nan 8.230 nan 0.000 0.417 66 Y N 5.530 126.010 120.300 0.299 0.000 2.360 66 Y HA 0.633 5.183 4.550 0.001 0.000 0.337 66 Y C -0.651 175.394 175.900 0.242 0.000 1.039 66 Y CA -0.142 58.092 58.100 0.223 0.000 1.109 66 Y CB 1.491 40.003 38.460 0.086 0.000 1.201 66 Y HN 0.607 nan 8.280 nan 0.000 0.458 67 Y N -0.670 119.696 120.300 0.110 0.000 2.571 67 Y HA 0.766 5.317 4.550 0.000 0.000 0.341 67 Y C -1.019 174.930 175.900 0.081 0.000 1.076 67 Y CA -1.487 56.645 58.100 0.054 0.000 1.029 67 Y CB 1.692 40.190 38.460 0.062 0.000 1.308 67 Y HN 0.482 nan 8.280 nan 0.000 0.461 68 T N 1.074 115.696 114.554 0.114 0.000 2.956 68 T HA 0.284 4.634 4.350 0.001 0.000 0.312 68 T C -1.620 173.028 174.700 -0.086 0.000 1.151 68 T CA -0.634 61.462 62.100 -0.007 0.000 1.024 68 T CB 1.536 70.357 68.868 -0.077 0.000 1.140 68 T HN 0.905 nan 8.240 nan 0.000 0.473 69 E N 3.103 123.146 120.200 -0.263 0.000 2.338 69 E HA 0.537 4.887 4.350 0.001 0.000 0.272 69 E C -0.888 175.614 176.600 -0.164 0.000 1.029 69 E CA -0.471 55.535 56.400 -0.657 0.000 0.872 69 E CB 0.413 29.676 29.700 -0.728 0.000 1.015 69 E HN 0.463 nan 8.360 nan 0.000 0.417 70 F N 0.281 119.968 119.950 -0.439 0.000 2.713 70 F HA 0.470 4.997 4.527 0.000 0.000 0.311 70 F C -1.557 174.107 175.800 -0.226 0.000 1.141 70 F CA -1.178 56.654 58.000 -0.280 0.000 0.939 70 F CB 1.358 40.147 39.000 -0.352 0.000 1.325 70 F HN 0.113 nan 8.300 nan 0.000 0.453 71 T N 4.168 118.454 114.554 -0.445 0.000 2.864 71 T HA 0.460 4.810 4.350 0.001 0.000 0.310 71 T C -2.827 171.612 174.700 -0.435 0.000 1.040 71 T CA -1.131 60.676 62.100 -0.489 0.000 0.977 71 T CB 1.274 70.026 68.868 -0.192 0.000 0.976 71 T HN 0.481 nan 8.240 nan 0.000 0.459 72 P HA 0.236 nan 4.420 nan 0.000 0.271 72 P C -0.185 177.155 177.300 0.066 0.000 1.218 72 P CA -0.139 62.890 63.100 -0.120 0.000 0.780 72 P CB 0.761 32.468 31.700 0.011 0.000 0.901 73 T N -2.419 112.262 114.554 0.211 0.000 2.831 73 T HA 0.256 4.606 4.350 0.001 0.000 0.287 73 T C 0.937 175.735 174.700 0.164 0.000 1.070 73 T CA -0.616 61.572 62.100 0.147 0.000 1.010 73 T CB 1.781 70.730 68.868 0.135 0.000 1.264 73 T HN 0.436 nan 8.240 nan 0.000 0.532 74 E N 0.139 120.402 120.200 0.105 0.000 2.158 74 E HA -0.060 4.290 4.350 0.001 0.000 0.191 74 E C 1.852 178.503 176.600 0.086 0.000 0.982 74 E CA 0.718 57.168 56.400 0.083 0.000 0.823 74 E CB 0.015 29.745 29.700 0.050 0.000 0.766 74 E HN 0.650 nan 8.360 nan 0.000 0.468 75 K N 0.213 120.665 120.400 0.086 0.000 2.323 75 K HA 0.004 4.324 4.320 0.001 0.000 0.197 75 K C -0.317 176.332 176.600 0.081 0.000 1.043 75 K CA 0.180 56.508 56.287 0.068 0.000 0.997 75 K CB 0.195 32.722 32.500 0.046 0.000 0.807 75 K HN -0.075 nan 8.250 nan 0.000 0.497 76 D N 3.258 123.741 120.400 0.138 0.000 2.358 76 D HA 0.077 4.718 4.640 0.001 0.000 0.258 76 D C -0.469 175.932 176.300 0.167 0.000 1.223 76 D CA 0.438 54.511 54.000 0.120 0.000 0.886 76 D CB 1.040 41.989 40.800 0.248 0.000 1.120 76 D HN 0.148 nan 8.370 nan 0.000 0.482 77 E N 2.325 122.518 120.200 -0.012 0.000 2.174 77 E HA 0.236 4.587 4.350 0.001 0.000 0.282 77 E C -0.553 176.003 176.600 -0.075 0.000 0.992 77 E CA -0.458 55.980 56.400 0.064 0.000 0.803 77 E CB 1.069 30.783 29.700 0.024 0.000 1.090 77 E HN 0.341 nan 8.360 nan 0.000 0.396 78 Y N 0.367 120.813 120.300 0.244 0.000 2.509 78 Y HA 0.665 5.215 4.550 0.000 0.000 0.341 78 Y C 0.309 176.302 175.900 0.156 0.000 1.038 78 Y CA -0.707 57.491 58.100 0.163 0.000 1.089 78 Y CB 2.175 40.694 38.460 0.099 0.000 1.241 78 Y HN 0.570 nan 8.280 nan 0.000 0.468 79 A N 0.402 123.346 122.820 0.207 0.000 2.601 79 A HA 0.635 4.955 4.320 0.001 0.000 0.291 79 A C -1.959 175.663 177.584 0.063 0.000 1.075 79 A CA -0.742 51.378 52.037 0.138 0.000 0.671 79 A CB 1.027 20.081 19.000 0.090 0.000 1.277 79 A HN 0.814 nan 8.150 nan 0.000 0.417 80 c N 0.935 119.561 118.600 0.043 0.000 2.345 80 c HA 0.794 5.365 4.570 0.001 0.000 0.323 80 c C 0.114 174.187 174.090 -0.029 0.000 1.276 80 c CA -0.483 55.841 56.329 -0.009 0.000 1.543 80 c CB 0.204 42.710 42.510 -0.006 0.000 2.211 80 c HN 0.880 nan 8.230 nan 0.000 0.493 81 R N 4.838 125.301 120.500 -0.063 0.000 2.255 81 R HA 0.739 5.079 4.340 0.001 0.000 0.326 81 R C -1.565 174.664 176.300 -0.117 0.000 0.986 81 R CA -0.245 55.812 56.100 -0.071 0.000 0.847 81 R CB 1.026 31.287 30.300 -0.065 0.000 1.111 81 R HN 0.651 nan 8.270 nan 0.000 0.452 82 V N 4.384 124.235 119.914 -0.104 0.000 2.588 82 V HA 0.355 4.475 4.120 0.001 0.000 0.304 82 V C -0.795 175.240 176.094 -0.098 0.000 1.042 82 V CA -0.961 61.253 62.300 -0.142 0.000 0.877 82 V CB 1.889 33.618 31.823 -0.156 0.000 0.996 82 V HN 0.772 nan 8.190 nan 0.000 0.425 83 N N 2.427 121.066 118.700 -0.102 0.000 2.258 83 N HA 0.541 5.281 4.740 0.001 0.000 0.299 83 N C -1.264 174.244 175.510 -0.004 0.000 1.047 83 N CA -0.439 52.581 53.050 -0.049 0.000 0.814 83 N CB 1.576 40.028 38.487 -0.058 0.000 1.413 83 N HN 0.899 nan 8.380 nan 0.000 0.478 84 H N 1.987 121.002 119.070 -0.092 0.000 3.037 84 H HA 0.208 4.764 4.556 0.000 0.000 0.355 84 H C -0.021 175.292 175.328 -0.025 0.000 1.263 84 H CA -0.548 55.456 56.048 -0.073 0.000 1.129 84 H CB 1.786 31.497 29.762 -0.084 0.000 1.861 84 H HN 0.291 nan 8.280 nan 0.000 0.546 85 V N 2.794 122.401 119.914 -0.513 0.000 2.568 85 V HA -0.210 3.910 4.120 0.001 0.000 0.253 85 V C 1.996 178.055 176.094 -0.059 0.000 1.072 85 V CA 2.983 65.128 62.300 -0.258 0.000 1.084 85 V CB -0.659 30.992 31.823 -0.288 0.000 0.676 85 V HN 0.897 nan 8.190 nan 0.000 0.469 86 T N -1.932 112.696 114.554 0.123 0.000 3.118 86 T HA 0.166 4.516 4.350 0.001 0.000 0.260 86 T C 0.560 175.335 174.700 0.125 0.000 1.139 86 T CA 0.205 62.422 62.100 0.194 0.000 1.085 86 T CB -0.410 68.651 68.868 0.321 0.000 0.934 86 T HN 0.382 nan 8.240 nan 0.000 0.518 87 L N 1.636 122.920 121.223 0.102 0.000 2.282 87 L HA 0.408 4.748 4.340 0.001 0.000 0.288 87 L C 1.233 178.120 176.870 0.027 0.000 1.033 87 L CA -0.751 54.124 54.840 0.058 0.000 0.807 87 L CB 1.641 43.731 42.059 0.051 0.000 1.209 87 L HN 0.027 nan 8.230 nan 0.000 0.423 88 S N 1.280 116.993 115.700 0.022 0.000 2.382 88 S HA -0.067 4.403 4.470 0.001 0.000 0.228 88 S C 0.594 175.196 174.600 0.004 0.000 1.027 88 S CA 1.059 59.266 58.200 0.011 0.000 0.991 88 S CB -0.076 63.131 63.200 0.012 0.000 0.823 88 S HN 0.586 nan 8.310 nan 0.000 0.469 89 Q N -0.481 119.322 119.800 0.005 0.000 2.456 89 Q HA 0.440 4.781 4.340 0.001 0.000 0.284 89 Q C -3.078 172.920 176.000 -0.004 0.000 1.061 89 Q CA -2.257 53.544 55.803 -0.002 0.000 0.799 89 Q CB 1.202 29.939 28.738 -0.001 0.000 1.445 89 Q HN -0.020 nan 8.270 nan 0.000 0.411 90 P HA 0.032 nan 4.420 nan 0.000 0.266 90 P C -0.743 176.548 177.300 -0.015 0.000 1.195 90 P CA 0.267 63.354 63.100 -0.021 0.000 0.768 90 P CB 0.529 32.212 31.700 -0.029 0.000 0.838 91 K N 3.542 123.931 120.400 -0.019 0.000 2.211 91 K HA 0.433 4.753 4.320 0.001 0.000 0.275 91 K C -0.742 175.849 176.600 -0.014 0.000 1.024 91 K CA -0.436 55.844 56.287 -0.011 0.000 0.887 91 K CB 0.355 32.850 32.500 -0.008 0.000 1.084 91 K HN 0.406 nan 8.250 nan 0.000 0.463 92 I N 5.107 125.676 120.570 -0.001 0.000 2.355 92 I HA 0.208 4.378 4.170 0.001 0.000 0.288 92 I C -0.805 175.327 176.117 0.025 0.000 0.999 92 I CA -1.113 60.190 61.300 0.005 0.000 1.163 92 I CB 1.813 39.816 38.000 0.004 0.000 1.316 92 I HN 0.264 nan 8.210 nan 0.000 0.454 93 V N 7.001 126.938 119.914 0.038 0.000 2.370 93 V HA 0.308 4.428 4.120 0.001 0.000 0.283 93 V C 0.253 176.408 176.094 0.101 0.000 1.023 93 V CA -0.919 61.422 62.300 0.068 0.000 0.857 93 V CB 1.338 33.208 31.823 0.078 0.000 0.985 93 V HN 0.641 nan 8.190 nan 0.000 0.443 94 K N 3.079 123.545 120.400 0.111 0.000 2.202 94 K HA 0.201 4.521 4.320 0.001 0.000 0.264 94 K C -0.567 176.176 176.600 0.239 0.000 1.010 94 K CA -0.492 55.887 56.287 0.153 0.000 0.940 94 K CB 1.135 33.699 32.500 0.107 0.000 0.983 94 K HN 0.690 nan 8.250 nan 0.000 0.475 95 W N 3.821 125.175 121.300 0.089 0.000 2.437 95 W HA 0.080 4.740 4.660 0.001 0.000 0.312 95 W C -0.665 175.918 176.519 0.106 0.000 1.242 95 W CA -0.731 56.673 57.345 0.099 0.000 1.340 95 W CB 0.108 29.629 29.460 0.101 0.000 1.327 95 W HN 0.467 nan 8.180 nan 0.000 0.476 96 D N 5.436 125.774 120.400 -0.103 0.000 2.456 96 D HA 0.173 4.813 4.640 0.001 0.000 0.219 96 D C 1.361 177.352 176.300 -0.515 0.000 1.126 96 D CA -0.124 53.719 54.000 -0.262 0.000 0.890 96 D CB 0.724 41.480 40.800 -0.072 0.000 1.025 96 D HN 0.530 nan 8.370 nan 0.000 0.511 97 R N 2.217 122.178 120.500 -0.899 0.000 2.103 97 R HA -0.130 4.210 4.340 0.001 0.000 0.242 97 R C 0.948 177.074 176.300 -0.289 0.000 1.142 97 R CA 0.948 56.549 56.100 -0.831 0.000 0.960 97 R CB -0.181 29.631 30.300 -0.815 0.000 0.858 97 R HN 0.501 nan 8.270 nan 0.000 0.439 98 D N -0.412 119.862 120.400 -0.210 0.000 1.802 98 D HA 0.014 4.654 4.640 0.001 0.000 0.271 98 D C 1.043 177.314 176.300 -0.047 0.000 1.069 98 D CA 0.594 54.536 54.000 -0.095 0.000 0.950 98 D CB 0.155 40.909 40.800 -0.077 0.000 1.260 98 D HN -0.062 nan 8.370 nan 0.000 0.448 99 M N 0.000 119.584 119.600 -0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411