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 3kow_1_G DATA FIRST_RESID 6 DATA SEQUENCE DFQQRRAHLA NLSDEELQTR FWEMAEKIVD PLLDLGKKNT TPSIERSVLL DATA SEQUENCE RMGFSSLEAK AIVDKTMDRG LMGKGAGHIV YKIAKEKNIS VREAGLALSE DATA SEQUENCE GKYWDDAIQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.356 176.300 0.094 0.000 2.045 6 D CA 0.000 54.044 54.000 0.073 0.000 0.868 6 D CB 0.000 40.846 40.800 0.076 0.000 0.688 7 F N 2.518 122.471 119.950 0.005 0.000 2.269 7 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 7 F C 2.168 177.968 175.800 -0.000 0.000 1.082 7 F CA 1.642 59.644 58.000 0.003 0.000 1.360 7 F CB -0.054 38.945 39.000 -0.001 0.000 1.041 7 F HN -0.045 nan 8.300 nan 0.000 0.512 8 Q N 0.466 120.137 119.800 -0.216 0.000 2.291 8 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 8 Q C 2.100 177.932 176.000 -0.280 0.000 0.970 8 Q CA 1.622 57.232 55.803 -0.322 0.000 0.876 8 Q CB -0.228 28.448 28.738 -0.104 0.000 0.935 8 Q HN 0.633 nan 8.270 nan 0.000 0.455 9 Q N -1.409 118.287 119.800 -0.174 0.000 2.324 9 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 9 Q C 1.702 177.644 176.000 -0.097 0.000 0.928 9 Q CA 0.126 55.864 55.803 -0.109 0.000 0.890 9 Q CB 0.323 29.035 28.738 -0.045 0.000 1.001 9 Q HN 0.229 nan 8.270 nan 0.000 0.517 10 R N 0.737 121.182 120.500 -0.092 0.000 2.193 10 R HA -0.117 4.223 4.340 0.000 0.000 0.229 10 R C 1.845 178.092 176.300 -0.087 0.000 1.110 10 R CA 1.233 57.325 56.100 -0.013 0.000 0.988 10 R CB -0.116 30.218 30.300 0.057 0.000 0.871 10 R HN 0.200 nan 8.270 nan 0.000 0.458 11 R N -0.149 120.168 120.500 -0.305 0.000 2.317 11 R HA 0.243 4.583 4.340 0.000 0.000 0.208 11 R C 1.741 177.856 176.300 -0.308 0.000 0.914 11 R CA 0.706 56.580 56.100 -0.376 0.000 1.060 11 R CB 0.070 29.978 30.300 -0.653 0.000 1.015 11 R HN -0.020 nan 8.270 nan 0.000 0.498 12 A N 2.583 125.287 122.820 -0.193 0.000 1.877 12 A HA -0.221 4.099 4.320 0.000 0.000 0.216 12 A C 1.868 179.405 177.584 -0.078 0.000 1.186 12 A CA 1.540 53.512 52.037 -0.108 0.000 0.620 12 A CB -0.956 18.022 19.000 -0.036 0.000 0.822 12 A HN 0.744 nan 8.150 nan 0.000 0.443 13 H N -0.981 118.065 119.070 -0.041 0.000 2.556 13 H HA 0.224 4.780 4.556 0.000 0.000 0.268 13 H C 1.329 176.652 175.328 -0.009 0.000 0.996 13 H CA 0.976 57.011 56.048 -0.020 0.000 1.157 13 H CB -0.288 29.466 29.762 -0.013 0.000 1.355 13 H HN 0.467 nan 8.280 nan 0.000 0.597 14 L N 0.122 121.093 121.223 -0.420 0.000 2.515 14 L HA 0.275 4.615 4.340 0.000 0.000 0.223 14 L C 2.865 179.666 176.870 -0.115 0.000 1.079 14 L CA 0.474 55.170 54.840 -0.241 0.000 0.857 14 L CB -0.096 41.793 42.059 -0.283 0.000 1.050 14 L HN 0.214 nan 8.230 nan 0.000 0.476 15 A N 0.858 123.606 122.820 -0.119 0.000 1.997 15 A HA -0.290 4.030 4.320 0.000 0.000 0.221 15 A C 1.975 179.538 177.584 -0.036 0.000 1.172 15 A CA 2.413 54.406 52.037 -0.073 0.000 0.645 15 A CB -0.778 18.178 19.000 -0.074 0.000 0.813 15 A HN 0.567 nan 8.150 nan 0.000 0.454 16 N N -1.053 117.633 118.700 -0.024 0.000 2.333 16 N HA 0.151 4.891 4.740 0.000 0.000 0.178 16 N C -0.042 175.470 175.510 0.003 0.000 1.018 16 N CA -0.293 52.754 53.050 -0.005 0.000 0.882 16 N CB -0.105 38.386 38.487 0.006 0.000 0.984 16 N HN 0.416 nan 8.380 nan 0.000 0.434 17 L N 1.830 123.056 121.223 0.005 0.000 2.529 17 L HA -0.025 4.315 4.340 0.000 0.000 0.287 17 L C 0.897 177.775 176.870 0.014 0.000 1.241 17 L CA -0.371 54.479 54.840 0.017 0.000 0.857 17 L CB 0.237 42.310 42.059 0.024 0.000 1.113 17 L HN 0.192 nan 8.230 nan 0.000 0.504 18 S N 0.345 116.057 115.700 0.020 0.000 2.600 18 S HA 0.073 4.543 4.470 0.000 0.000 0.265 18 S C 0.616 175.228 174.600 0.021 0.000 1.325 18 S CA -0.805 57.406 58.200 0.018 0.000 1.002 18 S CB 1.027 64.239 63.200 0.020 0.000 0.921 18 S HN 0.593 nan 8.310 nan 0.000 0.554 19 D N 0.967 121.377 120.400 0.017 0.000 2.265 19 D HA -0.059 4.581 4.640 0.000 0.000 0.208 19 D C 1.356 177.672 176.300 0.028 0.000 0.977 19 D CA 1.287 55.297 54.000 0.016 0.000 0.871 19 D CB -0.161 40.644 40.800 0.008 0.000 0.925 19 D HN 0.705 nan 8.370 nan 0.000 0.485 20 E N 0.090 120.310 120.200 0.034 0.000 2.364 20 E HA 0.044 4.394 4.350 0.000 0.000 0.196 20 E C 1.743 178.382 176.600 0.067 0.000 0.990 20 E CA 0.215 56.644 56.400 0.048 0.000 0.886 20 E CB 0.024 29.746 29.700 0.036 0.000 0.866 20 E HN 0.282 nan 8.360 nan 0.000 0.493 21 E N 0.292 120.526 120.200 0.057 0.000 2.107 21 E HA -0.114 4.236 4.350 0.000 0.000 0.191 21 E C 1.689 178.340 176.600 0.086 0.000 0.982 21 E CA 0.379 56.819 56.400 0.067 0.000 0.809 21 E CB 0.006 29.736 29.700 0.051 0.000 0.756 21 E HN 0.065 nan 8.360 nan 0.000 0.459 22 L N 1.514 122.780 121.223 0.072 0.000 1.989 22 L HA -0.296 4.044 4.340 0.000 0.000 0.211 22 L C 2.531 179.477 176.870 0.127 0.000 1.071 22 L CA 2.126 57.014 54.840 0.080 0.000 0.749 22 L CB -0.642 41.442 42.059 0.042 0.000 0.890 22 L HN 0.124 nan 8.230 nan 0.000 0.431 23 Q N -1.470 118.402 119.800 0.119 0.000 2.077 23 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 23 Q C 1.911 178.117 176.000 0.344 0.000 0.989 23 Q CA 2.922 58.848 55.803 0.205 0.000 0.853 23 Q CB -0.397 28.445 28.738 0.175 0.000 0.907 23 Q HN 0.543 nan 8.270 nan 0.000 0.418 24 T N 0.598 115.294 114.554 0.237 0.000 2.665 24 T HA -0.235 4.115 4.350 0.000 0.000 0.268 24 T C 1.694 176.536 174.700 0.236 0.000 1.035 24 T CA 1.636 63.872 62.100 0.227 0.000 1.151 24 T CB -0.352 68.598 68.868 0.137 0.000 0.862 24 T HN 0.389 nan 8.240 nan 0.000 0.438 25 R N -0.236 120.377 120.500 0.188 0.000 2.083 25 R HA -0.115 4.225 4.340 0.000 0.000 0.237 25 R C 2.184 178.581 176.300 0.162 0.000 1.137 25 R CA 1.498 57.690 56.100 0.153 0.000 0.951 25 R CB -0.606 29.771 30.300 0.128 0.000 0.851 25 R HN 0.356 nan 8.270 nan 0.000 0.434 26 F N 0.084 120.044 119.950 0.017 0.000 2.032 26 F HA -0.307 4.220 4.527 0.000 0.000 0.297 26 F C 1.644 177.370 175.800 -0.124 0.000 1.125 26 F CA 2.370 60.302 58.000 -0.114 0.000 1.202 26 F CB -0.621 38.238 39.000 -0.235 0.000 0.958 26 F HN 0.114 nan 8.300 nan 0.000 0.491 27 W N 0.778 122.203 121.300 0.208 0.000 2.467 27 W HA -0.048 4.612 4.660 -0.000 0.000 0.275 27 W C 2.466 178.983 176.519 -0.003 0.000 1.239 27 W CA 1.145 58.541 57.345 0.085 0.000 1.266 27 W CB -0.549 29.004 29.460 0.156 0.000 1.112 27 W HN 0.281 nan 8.180 nan 0.000 0.576 28 E N -0.470 119.853 120.200 0.205 0.000 2.158 28 E HA -0.142 4.208 4.350 0.000 0.000 0.191 28 E C 1.949 178.565 176.600 0.026 0.000 0.982 28 E CA 0.976 57.442 56.400 0.110 0.000 0.823 28 E CB -0.772 28.986 29.700 0.097 0.000 0.766 28 E HN 0.269 nan 8.360 nan 0.000 0.468 29 M N 1.287 120.867 119.600 -0.032 0.000 2.159 29 M HA -0.114 4.366 4.480 0.000 0.000 0.263 29 M C 2.518 178.733 176.300 -0.141 0.000 1.063 29 M CA 1.516 56.761 55.300 -0.092 0.000 1.110 29 M CB -0.317 32.207 32.600 -0.127 0.000 1.374 29 M HN 0.304 nan 8.290 nan 0.000 0.411 30 A N 0.408 123.095 122.820 -0.222 0.000 1.842 30 A HA -0.286 4.034 4.320 0.000 0.000 0.217 30 A C 1.906 179.463 177.584 -0.045 0.000 1.206 30 A CA 2.296 54.218 52.037 -0.192 0.000 0.630 30 A CB -1.127 17.741 19.000 -0.220 0.000 0.839 30 A HN 0.548 nan 8.150 nan 0.000 0.447 31 E N -0.570 119.652 120.200 0.036 0.000 2.147 31 E HA -0.283 4.067 4.350 0.000 0.000 0.199 31 E C 2.076 178.685 176.600 0.015 0.000 1.005 31 E CA 1.834 58.263 56.400 0.048 0.000 0.810 31 E CB -0.121 29.624 29.700 0.075 0.000 0.736 31 E HN 0.608 nan 8.360 nan 0.000 0.460 32 K N -0.067 120.333 120.400 -0.001 0.000 2.148 32 K HA -0.090 4.230 4.320 0.000 0.000 0.204 32 K C 1.997 178.585 176.600 -0.021 0.000 1.050 32 K CA 0.985 57.266 56.287 -0.010 0.000 0.942 32 K CB 0.018 32.510 32.500 -0.014 0.000 0.724 32 K HN 0.208 nan 8.250 nan 0.000 0.446 33 I N 0.385 120.932 120.570 -0.039 0.000 2.500 33 I HA -0.189 3.981 4.170 0.000 0.000 0.252 33 I C 1.876 177.977 176.117 -0.026 0.000 1.142 33 I CA 0.712 61.986 61.300 -0.042 0.000 1.451 33 I CB 0.245 38.202 38.000 -0.071 0.000 1.093 33 I HN 0.036 nan 8.210 nan 0.000 0.430 34 V N -3.986 115.918 119.914 -0.016 0.000 3.307 34 V HA 0.045 4.165 4.120 0.000 0.000 0.253 34 V C 1.842 177.937 176.094 0.003 0.000 1.149 34 V CA 0.593 62.891 62.300 -0.004 0.000 1.112 34 V CB -0.408 31.419 31.823 0.007 0.000 0.777 34 V HN 0.156 nan 8.190 nan 0.000 0.464 35 D N 1.856 122.258 120.400 0.005 0.000 2.116 35 D HA -0.085 4.555 4.640 0.000 0.000 0.193 35 D C -0.118 176.184 176.300 0.004 0.000 0.998 35 D CA 2.202 56.206 54.000 0.007 0.000 0.836 35 D CB -1.284 39.521 40.800 0.008 0.000 0.951 35 D HN 0.397 nan 8.370 nan 0.000 0.449 36 P HA -0.124 nan 4.420 nan 0.000 0.217 36 P C 1.861 179.162 177.300 0.001 0.000 1.148 36 P CA 0.915 64.014 63.100 -0.000 0.000 0.828 36 P CB -0.085 31.612 31.700 -0.004 0.000 0.783 37 L N -1.480 119.744 121.223 0.001 0.000 2.095 37 L HA -0.059 4.281 4.340 0.000 0.000 0.204 37 L C 2.729 179.602 176.870 0.005 0.000 1.080 37 L CA 0.880 55.721 54.840 0.002 0.000 0.759 37 L CB -0.935 41.124 42.059 0.001 0.000 0.914 37 L HN -0.112 nan 8.230 nan 0.000 0.439 38 L N -0.208 121.019 121.223 0.007 0.000 2.127 38 L HA -0.265 4.075 4.340 0.000 0.000 0.211 38 L C 2.014 178.888 176.870 0.007 0.000 1.089 38 L CA 1.379 56.224 54.840 0.008 0.000 0.757 38 L CB -0.526 41.539 42.059 0.010 0.000 0.899 38 L HN 0.318 nan 8.230 nan 0.000 0.434 39 D N -0.102 120.301 120.400 0.005 0.000 2.084 39 D HA -0.143 4.497 4.640 0.000 0.000 0.196 39 D C 2.408 178.710 176.300 0.005 0.000 0.985 39 D CA 0.809 54.812 54.000 0.005 0.000 0.826 39 D CB 0.016 40.818 40.800 0.004 0.000 0.978 39 D HN 0.090 nan 8.370 nan 0.000 0.456 40 L N 0.135 121.360 121.223 0.004 0.000 2.064 40 L HA -0.202 4.138 4.340 0.000 0.000 0.216 40 L C 2.485 179.359 176.870 0.006 0.000 1.077 40 L CA 1.707 56.549 54.840 0.004 0.000 0.766 40 L CB -1.210 40.851 42.059 0.004 0.000 0.890 40 L HN 0.211 nan 8.230 nan 0.000 0.435 41 G N -0.217 108.587 108.800 0.006 0.000 2.408 41 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 41 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 41 G C 1.731 176.636 174.900 0.007 0.000 1.150 41 G CA 0.318 45.423 45.100 0.007 0.000 0.776 41 G HN 0.347 nan 8.290 nan 0.000 0.542 42 K N 0.549 120.953 120.400 0.006 0.000 2.155 42 K HA -0.031 4.289 4.320 0.000 0.000 0.203 42 K C 1.646 178.249 176.600 0.006 0.000 1.052 42 K CA 1.161 57.451 56.287 0.005 0.000 0.948 42 K CB -0.022 32.480 32.500 0.004 0.000 0.728 42 K HN 0.382 nan 8.250 nan 0.000 0.448 43 K N 0.342 120.746 120.400 0.007 0.000 2.455 43 K HA 0.222 4.542 4.320 0.000 0.000 0.206 43 K C 0.028 176.634 176.600 0.010 0.000 1.027 43 K CA -0.147 56.145 56.287 0.008 0.000 1.113 43 K CB 0.381 32.885 32.500 0.007 0.000 0.850 43 K HN 0.005 nan 8.250 nan 0.000 0.503 44 N N 0.468 119.174 118.700 0.011 0.000 2.697 44 N HA 0.292 5.032 4.740 0.000 0.000 0.272 44 N C -1.238 174.280 175.510 0.014 0.000 1.381 44 N CA -0.458 52.599 53.050 0.012 0.000 0.797 44 N CB 2.391 40.884 38.487 0.010 0.000 1.523 44 N HN -0.078 nan 8.380 nan 0.000 0.518 45 T N -0.723 113.840 114.554 0.016 0.000 2.812 45 T HA 0.687 5.037 4.350 0.000 0.000 0.294 45 T C -1.155 173.555 174.700 0.016 0.000 1.159 45 T CA -0.292 61.819 62.100 0.018 0.000 1.008 45 T CB 1.497 70.380 68.868 0.025 0.000 1.289 45 T HN 0.718 nan 8.240 nan 0.000 0.514 46 T N -0.153 114.411 114.554 0.017 0.000 2.841 46 T HA 0.602 4.952 4.350 0.000 0.000 0.296 46 T C -2.345 172.364 174.700 0.016 0.000 1.166 46 T CA -1.412 60.696 62.100 0.013 0.000 1.007 46 T CB 1.182 70.056 68.868 0.011 0.000 1.253 46 T HN 0.293 nan 8.240 nan 0.000 0.511 47 P HA -0.125 nan 4.420 nan 0.000 0.215 47 P C 1.941 179.252 177.300 0.018 0.000 1.157 47 P CA 1.962 65.070 63.100 0.013 0.000 0.868 47 P CB -0.139 31.566 31.700 0.007 0.000 0.788 48 S N -0.821 114.889 115.700 0.016 0.000 2.368 48 S HA -0.134 4.336 4.470 0.000 0.000 0.225 48 S C 2.041 176.655 174.600 0.023 0.000 1.030 48 S CA 1.040 59.251 58.200 0.019 0.000 0.999 48 S CB -1.671 61.539 63.200 0.016 0.000 0.844 48 S HN 0.043 nan 8.310 nan 0.000 0.459 49 I N 1.791 122.374 120.570 0.022 0.000 2.208 49 I HA -0.164 4.006 4.170 0.000 0.000 0.245 49 I C 2.842 178.979 176.117 0.032 0.000 1.097 49 I CA 1.552 62.867 61.300 0.025 0.000 1.363 49 I CB -0.381 37.633 38.000 0.022 0.000 1.051 49 I HN 0.288 nan 8.210 nan 0.000 0.413 50 E N 0.650 120.870 120.200 0.034 0.000 2.107 50 E HA -0.143 4.207 4.350 0.000 0.000 0.191 50 E C 2.216 178.844 176.600 0.046 0.000 0.982 50 E CA 0.818 57.244 56.400 0.043 0.000 0.809 50 E CB -0.263 29.464 29.700 0.045 0.000 0.756 50 E HN 0.431 nan 8.360 nan 0.000 0.459 51 R N 0.678 121.201 120.500 0.039 0.000 2.103 51 R HA -0.127 4.213 4.340 0.000 0.000 0.242 51 R C 2.511 178.847 176.300 0.059 0.000 1.142 51 R CA 1.745 57.871 56.100 0.043 0.000 0.960 51 R CB -0.380 29.941 30.300 0.035 0.000 0.858 51 R HN 0.170 nan 8.270 nan 0.000 0.439 52 S N -0.070 115.661 115.700 0.051 0.000 2.453 52 S HA -0.037 4.433 4.470 0.000 0.000 0.231 52 S C 2.030 176.666 174.600 0.060 0.000 1.005 52 S CA 0.794 59.025 58.200 0.052 0.000 0.949 52 S CB -0.024 63.198 63.200 0.038 0.000 0.774 52 S HN 0.062 nan 8.310 nan 0.000 0.510 53 V N 1.851 121.803 119.914 0.063 0.000 2.307 53 V HA -0.053 4.067 4.120 0.000 0.000 0.245 53 V C 2.553 178.717 176.094 0.116 0.000 1.045 53 V CA 1.719 64.062 62.300 0.072 0.000 1.024 53 V CB -0.748 31.114 31.823 0.065 0.000 0.651 53 V HN 0.460 nan 8.190 nan 0.000 0.449 54 L N -0.775 120.533 121.223 0.142 0.000 2.046 54 L HA -0.192 4.148 4.340 0.000 0.000 0.208 54 L C 2.411 179.463 176.870 0.304 0.000 1.077 54 L CA 1.479 56.477 54.840 0.263 0.000 0.747 54 L CB -0.536 41.607 42.059 0.141 0.000 0.896 54 L HN 0.279 nan 8.230 nan 0.000 0.432 55 L N -0.642 120.688 121.223 0.180 0.000 2.079 55 L HA -0.249 4.091 4.340 0.000 0.000 0.210 55 L C 2.809 179.734 176.870 0.091 0.000 1.081 55 L CA 1.331 56.252 54.840 0.135 0.000 0.752 55 L CB -0.344 41.767 42.059 0.087 0.000 0.896 55 L HN 0.223 nan 8.230 nan 0.000 0.433 56 R N -0.801 119.749 120.500 0.082 0.000 2.115 56 R HA -0.038 4.302 4.340 0.000 0.000 0.226 56 R C 2.098 178.417 176.300 0.032 0.000 1.100 56 R CA 0.963 57.090 56.100 0.046 0.000 0.980 56 R CB -0.067 30.256 30.300 0.038 0.000 0.875 56 R HN 0.345 nan 8.270 nan 0.000 0.445 57 M N -0.788 118.854 119.600 0.071 0.000 2.659 57 M HA 0.107 4.587 4.480 0.000 0.000 0.243 57 M C 0.566 176.769 176.300 -0.162 0.000 1.111 57 M CA 0.826 56.139 55.300 0.022 0.000 1.070 57 M CB 0.908 33.602 32.600 0.157 0.000 1.525 57 M HN 0.434 nan 8.290 nan 0.000 0.517 58 G N 0.517 109.231 108.800 -0.144 0.000 2.141 58 G HA2 -0.187 3.773 3.960 0.000 0.000 0.164 58 G HA3 -0.187 3.773 3.960 0.000 0.000 0.164 58 G C -0.304 174.380 174.900 -0.361 0.000 1.009 58 G CA -0.721 44.234 45.100 -0.242 0.000 0.677 58 G HN 0.302 nan 8.290 nan 0.000 0.508 59 F N 1.190 121.154 119.950 0.024 0.000 2.411 59 F HA 0.770 5.297 4.527 -0.000 0.000 0.324 59 F C 1.140 176.954 175.800 0.024 0.000 1.086 59 F CA -0.157 57.859 58.000 0.026 0.000 1.028 59 F CB 1.470 40.490 39.000 0.033 0.000 1.284 59 F HN 0.181 nan 8.300 nan 0.000 0.501 60 S N -0.148 115.697 115.700 0.241 0.000 2.632 60 S HA 0.172 4.642 4.470 0.000 0.000 0.267 60 S C 1.172 175.847 174.600 0.125 0.000 1.276 60 S CA -0.082 58.200 58.200 0.136 0.000 0.998 60 S CB 0.987 64.250 63.200 0.105 0.000 0.953 60 S HN 0.720 nan 8.310 nan 0.000 0.547 61 S N 2.486 118.235 115.700 0.083 0.000 2.419 61 S HA -0.107 4.363 4.470 0.000 0.000 0.235 61 S C 1.703 176.336 174.600 0.055 0.000 1.019 61 S CA 1.149 59.388 58.200 0.064 0.000 0.982 61 S CB -0.852 62.376 63.200 0.047 0.000 0.789 61 S HN 0.656 nan 8.310 nan 0.000 0.490 62 L N 1.299 122.557 121.223 0.058 0.000 2.013 62 L HA -0.023 4.317 4.340 0.000 0.000 0.204 62 L C 2.867 179.763 176.870 0.044 0.000 1.081 62 L CA 1.616 56.484 54.840 0.047 0.000 0.751 62 L CB -0.678 41.409 42.059 0.046 0.000 0.901 62 L HN 0.249 nan 8.230 nan 0.000 0.440 63 E N 0.364 120.602 120.200 0.063 0.000 2.136 63 E HA -0.341 4.009 4.350 0.000 0.000 0.208 63 E C 2.106 178.687 176.600 -0.031 0.000 1.035 63 E CA 1.601 58.023 56.400 0.038 0.000 0.838 63 E CB -0.428 29.349 29.700 0.127 0.000 0.748 63 E HN 0.546 nan 8.360 nan 0.000 0.459 64 A N 1.058 123.882 122.820 0.006 0.000 1.972 64 A HA -0.197 4.123 4.320 0.000 0.000 0.219 64 A C 2.016 179.594 177.584 -0.011 0.000 1.169 64 A CA 1.471 53.495 52.037 -0.023 0.000 0.635 64 A CB -0.303 18.729 19.000 0.052 0.000 0.810 64 A HN 0.081 nan 8.150 nan 0.000 0.446 65 K N -0.667 119.738 120.400 0.008 0.000 2.437 65 K HA 0.376 4.696 4.320 0.000 0.000 0.198 65 K C 1.313 177.918 176.600 0.008 0.000 1.024 65 K CA 0.516 56.809 56.287 0.009 0.000 1.148 65 K CB -0.122 32.387 32.500 0.014 0.000 0.860 65 K HN 0.392 nan 8.250 nan 0.000 0.515 66 A N 0.492 123.315 122.820 0.005 0.000 1.909 66 A HA 0.111 4.431 4.320 0.000 0.000 0.209 66 A C 1.765 179.378 177.584 0.048 0.000 1.247 66 A CA 0.151 52.201 52.037 0.021 0.000 0.660 66 A CB -0.217 18.797 19.000 0.023 0.000 0.910 66 A HN 0.243 nan 8.150 nan 0.000 0.465 67 I N 0.092 120.678 120.570 0.026 0.000 2.127 67 I HA -0.233 3.937 4.170 0.000 0.000 0.241 67 I C 2.272 178.457 176.117 0.112 0.000 1.075 67 I CA 1.385 62.742 61.300 0.094 0.000 1.334 67 I CB -0.522 37.440 38.000 -0.063 0.000 1.040 67 I HN 0.116 nan 8.210 nan 0.000 0.405 68 V N 0.877 120.816 119.914 0.041 0.000 2.490 68 V HA -0.264 3.856 4.120 0.000 0.000 0.250 68 V C 1.749 177.844 176.094 0.002 0.000 1.061 68 V CA 1.985 64.303 62.300 0.030 0.000 1.064 68 V CB -0.670 31.164 31.823 0.018 0.000 0.670 68 V HN 0.386 nan 8.190 nan 0.000 0.461 69 D N -0.656 119.740 120.400 -0.007 0.000 2.289 69 D HA -0.031 4.609 4.640 0.000 0.000 0.207 69 D C 2.199 178.448 176.300 -0.085 0.000 0.966 69 D CA 0.677 54.656 54.000 -0.035 0.000 0.868 69 D CB 0.020 40.806 40.800 -0.022 0.000 0.943 69 D HN 0.393 nan 8.370 nan 0.000 0.514 70 K N -0.521 119.818 120.400 -0.101 0.000 2.211 70 K HA 0.062 4.382 4.320 0.000 0.000 0.201 70 K C 1.769 178.078 176.600 -0.485 0.000 1.052 70 K CA 0.722 56.832 56.287 -0.295 0.000 0.973 70 K CB 0.184 32.520 32.500 -0.272 0.000 0.766 70 K HN -0.035 nan 8.250 nan 0.000 0.466 71 T N 1.616 116.019 114.554 -0.252 0.000 2.881 71 T HA -0.096 4.254 4.350 0.000 0.000 0.270 71 T C 1.753 176.366 174.700 -0.144 0.000 1.068 71 T CA 1.180 63.180 62.100 -0.167 0.000 1.131 71 T CB -0.052 68.867 68.868 0.084 0.000 0.871 71 T HN 0.157 nan 8.240 nan 0.000 0.479 72 M N 0.682 120.210 119.600 -0.121 0.000 2.236 72 M HA -0.016 4.464 4.480 0.000 0.000 0.266 72 M C 1.788 178.015 176.300 -0.122 0.000 1.070 72 M CA 1.121 56.367 55.300 -0.091 0.000 1.137 72 M CB -0.107 32.456 32.600 -0.062 0.000 1.378 72 M HN 0.045 nan 8.290 nan 0.000 0.426 73 D N 0.094 120.389 120.400 -0.174 0.000 2.378 73 D HA -0.072 4.568 4.640 0.000 0.000 0.222 73 D C 1.410 177.585 176.300 -0.208 0.000 0.980 73 D CA 0.770 54.661 54.000 -0.181 0.000 0.907 73 D CB 0.142 40.819 40.800 -0.204 0.000 0.899 73 D HN 0.241 nan 8.370 nan 0.000 0.527 74 R N -0.667 119.684 120.500 -0.248 0.000 2.397 74 R HA 0.172 4.512 4.340 0.000 0.000 0.241 74 R C 1.356 177.597 176.300 -0.099 0.000 0.914 74 R CA 0.224 56.196 56.100 -0.213 0.000 1.071 74 R CB 0.022 30.117 30.300 -0.341 0.000 1.116 74 R HN 0.046 nan 8.270 nan 0.000 0.524 75 G N 1.611 110.363 108.800 -0.080 0.000 2.203 75 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 75 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 75 G C 0.494 175.387 174.900 -0.011 0.000 1.012 75 G CA 0.273 45.350 45.100 -0.037 0.000 0.749 75 G HN 0.242 nan 8.290 nan 0.000 0.512 76 L N -0.302 120.915 121.223 -0.009 0.000 2.585 76 L HA 0.386 4.726 4.340 0.000 0.000 0.226 76 L C 2.701 179.605 176.870 0.055 0.000 1.113 76 L CA 0.603 55.468 54.840 0.042 0.000 0.876 76 L CB -0.380 41.736 42.059 0.095 0.000 1.072 76 L HN 0.268 nan 8.230 nan 0.000 0.468 77 M N -0.280 119.338 119.600 0.032 0.000 2.089 77 M HA -0.186 4.294 4.480 0.000 0.000 0.257 77 M C 2.274 178.606 176.300 0.053 0.000 1.071 77 M CA 1.874 57.198 55.300 0.040 0.000 1.096 77 M CB -1.793 30.819 32.600 0.019 0.000 1.330 77 M HN 0.339 nan 8.290 nan 0.000 0.403 78 G N 0.207 109.033 108.800 0.044 0.000 2.517 78 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 78 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 78 G C 1.635 176.580 174.900 0.075 0.000 1.109 78 G CA 0.850 45.980 45.100 0.050 0.000 0.746 78 G HN 0.496 nan 8.290 nan 0.000 0.576 79 K N 0.248 120.703 120.400 0.091 0.000 2.418 79 K HA 0.241 4.561 4.320 0.000 0.000 0.195 79 K C 1.011 177.731 176.600 0.200 0.000 1.035 79 K CA 0.484 56.858 56.287 0.144 0.000 1.003 79 K CB 0.288 32.836 32.500 0.079 0.000 0.793 79 K HN 0.434 nan 8.250 nan 0.000 0.494 80 G N 1.141 110.025 108.800 0.139 0.000 3.402 80 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 80 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 80 G C 0.554 175.545 174.900 0.151 0.000 0.983 80 G CA -0.300 44.881 45.100 0.135 0.000 0.821 80 G HN 0.162 nan 8.290 nan 0.000 0.500 81 A N 1.487 124.380 122.820 0.121 0.000 2.024 81 A HA 0.258 4.578 4.320 0.000 0.000 0.220 81 A C 2.621 180.277 177.584 0.120 0.000 1.164 81 A CA 2.464 54.576 52.037 0.125 0.000 0.643 81 A CB -0.277 18.781 19.000 0.098 0.000 0.806 81 A HN 2.258 nan 8.150 nan 0.000 0.451 82 G N -2.648 106.231 108.800 0.132 0.000 2.880 82 G HA2 -0.014 3.946 3.960 0.000 0.000 0.209 82 G HA3 -0.014 3.946 3.960 0.000 0.000 0.209 82 G C 1.239 176.271 174.900 0.220 0.000 1.157 82 G CA 0.813 46.006 45.100 0.154 0.000 0.779 82 G HN 0.806 nan 8.290 nan 0.000 0.539 83 H N -0.295 118.831 119.070 0.094 0.000 2.486 83 H HA 0.172 4.728 4.556 0.000 0.000 0.287 83 H C 2.261 177.672 175.328 0.139 0.000 1.010 83 H CA -0.082 56.037 56.048 0.118 0.000 1.324 83 H CB 0.285 30.094 29.762 0.078 0.000 1.446 83 H HN 0.174 nan 8.280 nan 0.000 0.537 84 I N 0.742 121.370 120.570 0.095 0.000 2.090 84 I HA -0.240 3.930 4.170 0.000 0.000 0.236 84 I C 2.445 178.551 176.117 -0.018 0.000 1.064 84 I CA 0.874 62.162 61.300 -0.019 0.000 1.324 84 I CB -0.838 37.173 38.000 0.018 0.000 1.044 84 I HN 0.164 nan 8.210 nan 0.000 0.399 85 V N 0.693 120.622 119.914 0.025 0.000 2.370 85 V HA -0.339 3.781 4.120 0.000 0.000 0.252 85 V C 2.397 178.537 176.094 0.078 0.000 1.068 85 V CA 2.380 64.695 62.300 0.025 0.000 1.061 85 V CB -1.004 30.883 31.823 0.106 0.000 0.656 85 V HN 0.439 nan 8.190 nan 0.000 0.455 86 Y N 1.569 121.894 120.300 0.042 0.000 2.206 86 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 86 Y C 2.478 178.390 175.900 0.020 0.000 1.123 86 Y CA 2.302 60.434 58.100 0.054 0.000 1.142 86 Y CB -0.529 37.994 38.460 0.106 0.000 1.006 86 Y HN 0.143 nan 8.280 nan 0.000 0.518 87 K N 0.558 120.964 120.400 0.009 0.000 2.211 87 K HA -0.034 4.286 4.320 0.000 0.000 0.203 87 K C 1.710 178.187 176.600 -0.204 0.000 1.050 87 K CA 1.633 57.843 56.287 -0.129 0.000 0.945 87 K CB -1.049 31.427 32.500 -0.039 0.000 0.732 87 K HN 0.464 nan 8.250 nan 0.000 0.451 88 I N 0.848 121.300 120.570 -0.196 0.000 2.546 88 I HA -0.039 4.131 4.170 0.000 0.000 0.255 88 I C 2.718 178.655 176.117 -0.301 0.000 1.163 88 I CA 1.149 62.295 61.300 -0.256 0.000 1.457 88 I CB -0.869 36.965 38.000 -0.276 0.000 1.092 88 I HN 0.420 nan 8.210 nan 0.000 0.434 89 A N 0.563 123.220 122.820 -0.272 0.000 1.872 89 A HA -0.152 4.168 4.320 0.000 0.000 0.214 89 A C 2.299 179.709 177.584 -0.290 0.000 1.187 89 A CA 1.092 52.972 52.037 -0.261 0.000 0.614 89 A CB -0.316 18.558 19.000 -0.212 0.000 0.826 89 A HN 0.276 nan 8.150 nan 0.000 0.442 90 K N -0.505 119.669 120.400 -0.377 0.000 2.288 90 K HA -0.051 4.269 4.320 0.000 0.000 0.201 90 K C 1.717 178.191 176.600 -0.210 0.000 1.048 90 K CA 0.879 56.985 56.287 -0.303 0.000 0.956 90 K CB 0.007 32.285 32.500 -0.369 0.000 0.746 90 K HN 0.373 nan 8.250 nan 0.000 0.461 91 E N 0.925 120.996 120.200 -0.215 0.000 2.046 91 E HA -0.085 4.265 4.350 0.000 0.000 0.190 91 E C 1.188 177.687 176.600 -0.170 0.000 0.982 91 E CA 1.081 57.380 56.400 -0.169 0.000 0.800 91 E CB 0.186 29.788 29.700 -0.162 0.000 0.756 91 E HN 0.081 nan 8.360 nan 0.000 0.449 92 K N 0.883 121.139 120.400 -0.240 0.000 2.446 92 K HA 0.115 4.435 4.320 0.000 0.000 0.203 92 K C -0.411 176.080 176.600 -0.183 0.000 1.027 92 K CA -0.318 55.828 56.287 -0.234 0.000 1.166 92 K CB -0.625 31.619 32.500 -0.427 0.000 0.869 92 K HN 0.108 nan 8.250 nan 0.000 0.504 93 N N 1.973 120.574 118.700 -0.164 0.000 2.700 93 N HA -0.213 4.527 4.740 0.000 0.000 0.265 93 N C -0.141 175.301 175.510 -0.113 0.000 0.975 93 N CA 0.628 53.600 53.050 -0.129 0.000 0.800 93 N CB -1.220 37.213 38.487 -0.090 0.000 0.908 93 N HN 0.521 nan 8.380 nan 0.000 0.551 94 I N -4.484 116.004 120.570 -0.135 0.000 3.522 94 I HA 0.613 4.783 4.170 0.000 0.000 0.292 94 I C 0.676 176.743 176.117 -0.083 0.000 1.147 94 I CA -1.224 60.018 61.300 -0.097 0.000 1.032 94 I CB 1.503 39.444 38.000 -0.099 0.000 1.337 94 I HN 0.065 nan 8.210 nan 0.000 0.496 95 S N 0.527 116.198 115.700 -0.049 0.000 2.614 95 S HA 0.233 4.703 4.470 0.000 0.000 0.265 95 S C 0.862 175.454 174.600 -0.013 0.000 1.303 95 S CA -0.509 57.673 58.200 -0.030 0.000 1.000 95 S CB 1.596 64.785 63.200 -0.019 0.000 0.935 95 S HN 0.503 nan 8.310 nan 0.000 0.551 96 V N 2.134 122.052 119.914 0.007 0.000 2.343 96 V HA -0.103 4.017 4.120 0.000 0.000 0.247 96 V C 2.872 179.028 176.094 0.103 0.000 1.051 96 V CA 1.959 64.297 62.300 0.063 0.000 1.036 96 V CB -0.862 31.005 31.823 0.074 0.000 0.654 96 V HN 0.873 nan 8.190 nan 0.000 0.451 97 R N -0.763 119.734 120.500 -0.006 0.000 2.280 97 R HA -0.067 4.273 4.340 0.000 0.000 0.207 97 R C 2.081 178.463 176.300 0.137 0.000 1.043 97 R CA 0.642 56.736 56.100 -0.010 0.000 1.006 97 R CB 0.120 30.342 30.300 -0.130 0.000 0.885 97 R HN 0.546 nan 8.270 nan 0.000 0.467 98 E N -0.206 120.048 120.200 0.089 0.000 2.099 98 E HA 0.022 4.372 4.350 0.000 0.000 0.191 98 E C 1.829 178.481 176.600 0.088 0.000 0.962 98 E CA 0.787 57.236 56.400 0.081 0.000 0.826 98 E CB -0.139 29.583 29.700 0.037 0.000 0.788 98 E HN 0.215 nan 8.360 nan 0.000 0.461 99 A N 1.340 124.184 122.820 0.040 0.000 2.019 99 A HA -0.077 4.243 4.320 0.000 0.000 0.219 99 A C 2.290 179.885 177.584 0.018 0.000 1.164 99 A CA 1.945 53.970 52.037 -0.021 0.000 0.644 99 A CB -0.836 18.097 19.000 -0.112 0.000 0.805 99 A HN 0.298 nan 8.150 nan 0.000 0.449 100 G N -0.538 108.346 108.800 0.140 0.000 2.439 100 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 100 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 100 G C 1.333 176.254 174.900 0.036 0.000 1.199 100 G CA 0.769 45.906 45.100 0.062 0.000 0.807 100 G HN 0.295 nan 8.290 nan 0.000 0.537 101 L N 1.642 123.006 121.223 0.235 0.000 2.064 101 L HA -0.167 4.173 4.340 0.000 0.000 0.216 101 L C 3.199 180.115 176.870 0.076 0.000 1.077 101 L CA 2.026 56.961 54.840 0.159 0.000 0.766 101 L CB -0.879 41.274 42.059 0.157 0.000 0.890 101 L HN 0.307 nan 8.230 nan 0.000 0.435 102 A N -1.407 121.458 122.820 0.076 0.000 1.897 102 A HA -0.126 4.194 4.320 0.000 0.000 0.215 102 A C 2.239 179.825 177.584 0.003 0.000 1.181 102 A CA 1.378 53.453 52.037 0.063 0.000 0.620 102 A CB -0.718 18.387 19.000 0.175 0.000 0.821 102 A HN 0.402 nan 8.150 nan 0.000 0.443 103 L N 0.659 121.844 121.223 -0.064 0.000 2.353 103 L HA -0.149 4.191 4.340 0.000 0.000 0.220 103 L C 2.733 179.650 176.870 0.079 0.000 1.133 103 L CA 1.225 55.959 54.840 -0.178 0.000 0.798 103 L CB -0.257 41.571 42.059 -0.386 0.000 0.922 103 L HN 0.580 nan 8.230 nan 0.000 0.445 104 S N 0.080 115.808 115.700 0.047 0.000 2.481 104 S HA -0.108 4.362 4.470 0.000 0.000 0.231 104 S C 0.715 175.377 174.600 0.103 0.000 0.996 104 S CA 0.642 58.888 58.200 0.077 0.000 0.942 104 S CB -0.087 63.129 63.200 0.027 0.000 0.768 104 S HN 0.505 nan 8.310 nan 0.000 0.520 105 E N 0.030 120.289 120.200 0.099 0.000 3.935 105 E HA 0.552 4.902 4.350 0.000 0.000 0.226 105 E C 0.636 177.297 176.600 0.103 0.000 1.220 105 E CA -0.036 56.417 56.400 0.087 0.000 1.226 105 E CB 0.398 30.124 29.700 0.043 0.000 1.237 105 E HN 0.227 nan 8.360 nan 0.000 0.417 106 G N 0.894 109.832 108.800 0.229 0.000 2.328 106 G HA2 -0.374 3.586 3.960 0.000 0.000 0.256 106 G HA3 -0.374 3.586 3.960 0.000 0.000 0.256 106 G C 0.446 175.461 174.900 0.192 0.000 1.014 106 G CA 0.176 45.445 45.100 0.282 0.000 0.620 106 G HN 0.278 nan 8.290 nan 0.000 0.530 107 K N 0.059 120.451 120.400 -0.014 0.000 2.436 107 K HA 0.303 4.623 4.320 0.000 0.000 0.275 107 K C 0.591 177.028 176.600 -0.273 0.000 0.999 107 K CA 0.060 56.193 56.287 -0.257 0.000 0.980 107 K CB 0.112 32.384 32.500 -0.381 0.000 0.919 107 K HN 0.513 nan 8.250 nan 0.000 0.484 108 Y N -1.250 118.977 120.300 -0.121 0.000 3.929 108 Y HA -0.234 4.316 4.550 0.000 0.000 0.225 108 Y C 0.485 176.224 175.900 -0.269 0.000 1.200 108 Y CA 0.431 58.417 58.100 -0.189 0.000 1.791 108 Y CB -2.663 35.651 38.460 -0.245 0.000 1.561 108 Y HN 0.749 nan 8.280 nan 0.000 0.657 109 W N -0.532 120.812 121.300 0.074 0.000 2.704 109 W HA 0.090 4.750 4.660 -0.000 0.000 0.266 109 W C 2.143 178.680 176.519 0.030 0.000 1.266 109 W CA 1.195 58.565 57.345 0.041 0.000 1.377 109 W CB -0.415 29.051 29.460 0.011 0.000 1.082 109 W HN 0.349 nan 8.180 nan 0.000 0.608 110 D N 0.751 121.298 120.400 0.244 0.000 2.084 110 D HA -0.214 4.426 4.640 0.000 0.000 0.194 110 D C 1.211 177.581 176.300 0.116 0.000 0.990 110 D CA 2.038 56.127 54.000 0.148 0.000 0.826 110 D CB -0.963 39.896 40.800 0.099 0.000 0.971 110 D HN 0.226 nan 8.370 nan 0.000 0.453 111 D N 0.161 120.625 120.400 0.107 0.000 2.116 111 D HA 0.004 4.644 4.640 0.000 0.000 0.193 111 D C 2.481 178.808 176.300 0.045 0.000 0.998 111 D CA 2.014 56.056 54.000 0.069 0.000 0.836 111 D CB -0.157 40.690 40.800 0.077 0.000 0.951 111 D HN 0.501 nan 8.370 nan 0.000 0.449 112 A N 0.893 123.745 122.820 0.054 0.000 1.869 112 A HA -0.226 4.094 4.320 0.000 0.000 0.218 112 A C 2.100 179.739 177.584 0.093 0.000 1.203 112 A CA 1.295 53.363 52.037 0.052 0.000 0.638 112 A CB -1.081 17.986 19.000 0.112 0.000 0.831 112 A HN 0.280 nan 8.150 nan 0.000 0.450 113 I N -0.257 120.401 120.570 0.146 0.000 3.233 113 I HA -0.188 3.982 4.170 0.000 0.000 0.287 113 I C 0.761 176.914 176.117 0.059 0.000 1.329 113 I CA 0.566 61.929 61.300 0.106 0.000 1.385 113 I CB -0.600 37.465 38.000 0.109 0.000 1.053 113 I HN 0.527 nan 8.210 nan 0.000 0.525 114 Q N 0.000 119.826 119.800 0.044 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 114 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481