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 2qex_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.724 176.600 0.207 0.000 1.382 7 E CA 0.000 56.547 56.400 0.245 0.000 0.976 7 E CB 0.000 29.795 29.700 0.158 0.000 0.812 8 R N 0.322 120.967 120.500 0.242 0.000 2.829 8 R HA 0.454 4.794 4.340 0.000 0.000 0.283 8 R C -2.048 174.365 176.300 0.187 0.000 1.013 8 R CA -0.855 55.349 56.100 0.173 0.000 0.848 8 R CB 0.613 30.983 30.300 0.117 0.000 1.291 8 R HN 0.173 nan 8.270 nan 0.000 0.496 9 V N 1.777 121.762 119.914 0.118 0.000 2.435 9 V HA 0.609 4.729 4.120 0.000 0.000 0.290 9 V C -0.378 175.769 176.094 0.089 0.000 1.030 9 V CA -0.487 61.869 62.300 0.093 0.000 0.881 9 V CB 1.549 33.404 31.823 0.053 0.000 0.983 9 V HN 0.530 nan 8.190 nan 0.000 0.445 10 V N 2.992 122.958 119.914 0.087 0.000 3.040 10 V HA 0.541 4.661 4.120 0.000 0.000 0.312 10 V C -0.096 175.994 176.094 -0.008 0.000 1.115 10 V CA -0.646 61.690 62.300 0.060 0.000 0.998 10 V CB 2.600 34.507 31.823 0.140 0.000 1.042 10 V HN 0.815 nan 8.190 nan 0.000 0.433 11 T N 4.881 119.410 114.554 -0.043 0.000 2.821 11 T HA 0.516 4.866 4.350 0.000 0.000 0.307 11 T C -0.331 174.264 174.700 -0.174 0.000 1.034 11 T CA -0.179 61.874 62.100 -0.078 0.000 0.953 11 T CB 0.165 69.006 68.868 -0.046 0.000 0.968 11 T HN 0.328 nan 8.240 nan 0.000 0.462 12 I N 6.702 127.127 120.570 -0.242 0.000 2.312 12 I HA 0.294 4.464 4.170 0.000 0.000 0.291 12 I C -2.094 173.899 176.117 -0.207 0.000 1.031 12 I CA -3.536 57.522 61.300 -0.403 0.000 1.293 12 I CB 0.567 38.333 38.000 -0.391 0.000 1.403 12 I HN 0.279 nan 8.210 nan 0.000 0.484 13 P HA 0.255 nan 4.420 nan 0.000 0.282 13 P C -0.236 177.035 177.300 -0.048 0.000 1.262 13 P CA -0.260 62.802 63.100 -0.062 0.000 0.773 13 P CB 1.346 33.037 31.700 -0.014 0.000 0.879 14 L N 4.108 125.304 121.223 -0.045 0.000 3.094 14 L HA 0.306 4.646 4.340 0.000 0.000 0.254 14 L C 2.047 178.897 176.870 -0.032 0.000 1.298 14 L CA -0.279 54.537 54.840 -0.040 0.000 1.050 14 L CB -0.265 41.761 42.059 -0.054 0.000 1.420 14 L HN 0.343 nan 8.230 nan 0.000 0.548 15 R N -2.242 118.246 120.500 -0.020 0.000 2.200 15 R HA 0.004 4.344 4.340 0.000 0.000 0.208 15 R C 0.419 176.711 176.300 -0.014 0.000 1.033 15 R CA 0.624 56.714 56.100 -0.017 0.000 1.000 15 R CB -0.115 30.180 30.300 -0.009 0.000 0.906 15 R HN 0.090 nan 8.270 nan 0.000 0.462 16 D N 1.226 121.622 120.400 -0.007 0.000 2.352 16 D HA 0.086 4.726 4.640 0.000 0.000 0.232 16 D C 0.973 177.263 176.300 -0.017 0.000 1.055 16 D CA 0.661 54.658 54.000 -0.005 0.000 0.891 16 D CB 0.720 41.526 40.800 0.009 0.000 0.897 16 D HN 0.455 nan 8.370 nan 0.000 0.529 17 A N -0.103 122.699 122.820 -0.030 0.000 2.275 17 A HA 0.063 4.383 4.320 0.000 0.000 0.212 17 A C 1.837 179.390 177.584 -0.050 0.000 1.201 17 A CA -0.052 51.957 52.037 -0.047 0.000 0.843 17 A CB 0.027 18.987 19.000 -0.067 0.000 0.873 17 A HN 0.055 nan 8.150 nan 0.000 0.492 18 R N -0.494 119.983 120.500 -0.037 0.000 2.275 18 R HA 0.121 4.461 4.340 0.000 0.000 0.199 18 R C 1.919 178.204 176.300 -0.025 0.000 0.989 18 R CA 0.782 56.863 56.100 -0.032 0.000 1.016 18 R CB -0.110 30.175 30.300 -0.024 0.000 0.918 18 R HN 0.431 nan 8.270 nan 0.000 0.473 19 A N 1.127 123.933 122.820 -0.023 0.000 2.119 19 A HA -0.060 4.260 4.320 0.000 0.000 0.216 19 A C 0.797 178.368 177.584 -0.021 0.000 1.152 19 A CA 0.323 52.350 52.037 -0.017 0.000 0.708 19 A CB 0.049 19.042 19.000 -0.012 0.000 0.805 19 A HN 0.142 nan 8.150 nan 0.000 0.460 20 E N 1.110 121.289 120.200 -0.036 0.000 2.277 20 E HA 0.368 4.718 4.350 0.000 0.000 0.274 20 E C -2.531 174.035 176.600 -0.057 0.000 1.022 20 E CA -2.705 53.666 56.400 -0.050 0.000 0.853 20 E CB 0.683 30.340 29.700 -0.070 0.000 1.086 20 E HN 0.102 nan 8.360 nan 0.000 0.397 21 P HA -0.093 nan 4.420 nan 0.000 0.261 21 P C -0.100 177.158 177.300 -0.070 0.000 1.173 21 P CA 0.094 63.178 63.100 -0.026 0.000 0.760 21 P CB 0.586 32.296 31.700 0.016 0.000 0.783 22 N N 2.634 121.341 118.700 0.011 0.000 2.073 22 N HA -0.230 4.510 4.740 0.000 0.000 0.199 22 N C 1.634 177.134 175.510 -0.017 0.000 1.023 22 N CA 1.748 54.799 53.050 0.001 0.000 0.880 22 N CB -1.199 37.310 38.487 0.037 0.000 1.052 22 N HN 0.684 nan 8.380 nan 0.000 0.449 23 H N 0.138 119.184 119.070 -0.039 0.000 2.568 23 H HA 0.086 4.642 4.556 0.000 0.000 0.281 23 H C -0.147 175.148 175.328 -0.055 0.000 1.028 23 H CA 0.746 56.771 56.048 -0.039 0.000 1.199 23 H CB -0.183 29.569 29.762 -0.016 0.000 1.352 23 H HN 0.257 nan 8.280 nan 0.000 0.605 24 K N 0.568 120.720 120.400 -0.414 0.000 2.734 24 K HA 0.260 4.580 4.320 0.000 0.000 0.200 24 K C 1.244 177.676 176.600 -0.281 0.000 1.120 24 K CA -0.286 55.781 56.287 -0.367 0.000 1.067 24 K CB 0.914 33.152 32.500 -0.437 0.000 0.771 24 K HN 0.036 nan 8.250 nan 0.000 0.481 25 R N 0.799 121.145 120.500 -0.257 0.000 2.092 25 R HA -0.053 4.287 4.340 0.000 0.000 0.231 25 R C 2.220 178.333 176.300 -0.312 0.000 1.119 25 R CA 1.513 57.475 56.100 -0.231 0.000 0.970 25 R CB -0.273 29.918 30.300 -0.182 0.000 0.864 25 R HN 0.232 nan 8.270 nan 0.000 0.440 26 A N 1.736 124.244 122.820 -0.520 0.000 1.908 26 A HA -0.243 4.077 4.320 0.000 0.000 0.218 26 A C 1.400 178.669 177.584 -0.524 0.000 1.181 26 A CA 2.141 53.681 52.037 -0.829 0.000 0.627 26 A CB -0.489 17.376 19.000 -1.892 0.000 0.818 26 A HN 0.237 nan 8.150 nan 0.000 0.445 27 D N -0.623 119.576 120.400 -0.335 0.000 2.084 27 D HA -0.125 4.515 4.640 0.000 0.000 0.194 27 D C 1.947 178.219 176.300 -0.046 0.000 0.990 27 D CA 1.646 55.619 54.000 -0.046 0.000 0.826 27 D CB -0.198 40.600 40.800 -0.002 0.000 0.971 27 D HN 0.327 nan 8.370 nan 0.000 0.453 28 K N 0.800 121.146 120.400 -0.090 0.000 2.097 28 K HA 0.027 4.347 4.320 0.000 0.000 0.206 28 K C 1.778 178.346 176.600 -0.053 0.000 1.049 28 K CA 1.192 57.443 56.287 -0.060 0.000 0.933 28 K CB -0.571 31.887 32.500 -0.071 0.000 0.717 28 K HN 0.093 nan 8.250 nan 0.000 0.442 29 A N 0.320 123.085 122.820 -0.091 0.000 1.865 29 A HA -0.200 4.120 4.320 0.000 0.000 0.217 29 A C 2.185 179.750 177.584 -0.032 0.000 1.191 29 A CA 2.093 54.085 52.037 -0.076 0.000 0.623 29 A CB -0.632 18.293 19.000 -0.125 0.000 0.826 29 A HN 0.379 nan 8.150 nan 0.000 0.444 30 M N -0.025 119.569 119.600 -0.011 0.000 2.144 30 M HA -0.103 4.377 4.480 0.000 0.000 0.260 30 M C 1.824 178.147 176.300 0.039 0.000 1.067 30 M CA 1.470 56.799 55.300 0.048 0.000 1.095 30 M CB -0.633 32.047 32.600 0.133 0.000 1.365 30 M HN 0.466 nan 8.290 nan 0.000 0.406 31 I N -1.262 119.325 120.570 0.028 0.000 2.286 31 I HA -0.307 3.863 4.170 0.000 0.000 0.245 31 I C 2.101 178.236 176.117 0.031 0.000 1.104 31 I CA 0.947 62.264 61.300 0.028 0.000 1.397 31 I CB -0.526 37.486 38.000 0.020 0.000 1.072 31 I HN 0.265 nan 8.210 nan 0.000 0.417 32 L N 0.687 121.924 121.223 0.023 0.000 2.013 32 L HA -0.273 4.067 4.340 0.000 0.000 0.212 32 L C 2.579 179.490 176.870 0.069 0.000 1.073 32 L CA 1.704 56.568 54.840 0.040 0.000 0.753 32 L CB -0.570 41.500 42.059 0.019 0.000 0.890 32 L HN 0.240 nan 8.230 nan 0.000 0.432 33 I N -0.543 120.052 120.570 0.042 0.000 2.099 33 I HA -0.365 3.805 4.170 0.000 0.000 0.239 33 I C 2.853 179.021 176.117 0.086 0.000 1.066 33 I CA 1.492 62.819 61.300 0.045 0.000 1.324 33 I CB -0.477 37.529 38.000 0.009 0.000 1.037 33 I HN 0.270 nan 8.210 nan 0.000 0.401 34 R N 1.201 121.733 120.500 0.054 0.000 2.117 34 R HA -0.232 4.108 4.340 0.000 0.000 0.243 34 R C 2.082 178.424 176.300 0.070 0.000 1.143 34 R CA 1.963 58.089 56.100 0.044 0.000 0.968 34 R CB -0.191 30.125 30.300 0.027 0.000 0.863 34 R HN 0.464 nan 8.270 nan 0.000 0.444 35 E N -1.080 119.171 120.200 0.085 0.000 2.150 35 E HA -0.212 4.138 4.350 0.000 0.000 0.193 35 E C 1.935 178.618 176.600 0.139 0.000 0.985 35 E CA 0.808 57.260 56.400 0.087 0.000 0.814 35 E CB -0.205 29.538 29.700 0.071 0.000 0.752 35 E HN 0.501 nan 8.360 nan 0.000 0.466 36 H N 1.185 120.316 119.070 0.102 0.000 2.307 36 H HA -0.023 4.533 4.556 0.000 0.000 0.303 36 H C 2.205 177.694 175.328 0.269 0.000 1.073 36 H CA 1.122 57.291 56.048 0.203 0.000 1.338 36 H CB 0.009 29.859 29.762 0.146 0.000 1.389 36 H HN 0.106 nan 8.280 nan 0.000 0.503 37 L N 0.405 121.826 121.223 0.330 0.000 2.127 37 L HA -0.159 4.181 4.340 0.000 0.000 0.211 37 L C 3.076 180.070 176.870 0.206 0.000 1.089 37 L CA 1.010 55.993 54.840 0.240 0.000 0.757 37 L CB -0.533 41.515 42.059 -0.019 0.000 0.899 37 L HN 0.267 nan 8.230 nan 0.000 0.434 38 A N 0.044 122.936 122.820 0.119 0.000 1.898 38 A HA -0.232 4.088 4.320 0.000 0.000 0.216 38 A C 2.444 180.067 177.584 0.066 0.000 1.181 38 A CA 1.921 54.002 52.037 0.074 0.000 0.620 38 A CB -0.369 18.654 19.000 0.037 0.000 0.819 38 A HN 0.336 nan 8.150 nan 0.000 0.442 39 K N -1.375 119.039 120.400 0.024 0.000 2.007 39 K HA -0.142 4.178 4.320 0.000 0.000 0.206 39 K C 1.958 178.472 176.600 -0.143 0.000 1.047 39 K CA 1.206 57.434 56.287 -0.099 0.000 0.937 39 K CB -0.345 32.028 32.500 -0.212 0.000 0.718 39 K HN 0.624 nan 8.250 nan 0.000 0.438 40 H N -1.163 117.887 119.070 -0.034 0.000 2.457 40 H HA -0.078 4.478 4.556 0.000 0.000 0.294 40 H C 1.263 176.553 175.328 -0.065 0.000 1.064 40 H CA 1.145 57.156 56.048 -0.061 0.000 1.330 40 H CB 0.162 29.862 29.762 -0.103 0.000 1.395 40 H HN 0.206 nan 8.280 nan 0.000 0.541 41 F N 0.309 120.295 119.950 0.060 0.000 2.695 41 F HA 0.134 4.661 4.527 0.000 0.000 0.303 41 F C 0.842 176.643 175.800 0.001 0.000 1.091 41 F CA -0.007 58.015 58.000 0.037 0.000 1.300 41 F CB 0.456 39.479 39.000 0.039 0.000 1.071 41 F HN -0.224 nan 8.300 nan 0.000 0.578 42 S N 0.379 116.144 115.700 0.109 0.000 3.797 42 S HA -0.075 4.395 4.470 0.000 0.000 0.374 42 S C -0.159 174.467 174.600 0.044 0.000 0.970 42 S CA 0.453 58.677 58.200 0.041 0.000 1.177 42 S CB -2.088 61.116 63.200 0.007 0.000 0.891 42 S HN 0.239 nan 8.310 nan 0.000 0.491 43 V N -2.938 117.005 119.914 0.048 0.000 3.076 43 V HA 0.786 4.906 4.120 0.000 0.000 0.311 43 V C -0.515 175.584 176.094 0.007 0.000 1.346 43 V CA -1.363 60.948 62.300 0.020 0.000 1.056 43 V CB 1.151 32.979 31.823 0.009 0.000 1.093 43 V HN 0.091 nan 8.190 nan 0.000 0.468 44 D N 0.168 120.564 120.400 -0.007 0.000 2.210 44 D HA 0.394 5.034 4.640 0.000 0.000 0.249 44 D C 0.979 177.272 176.300 -0.011 0.000 1.062 44 D CA -0.251 53.744 54.000 -0.009 0.000 0.891 44 D CB 1.833 42.625 40.800 -0.013 0.000 1.186 44 D HN 0.710 nan 8.370 nan 0.000 0.432 45 E N 0.922 121.119 120.200 -0.004 0.000 2.160 45 E HA -0.184 4.166 4.350 0.000 0.000 0.195 45 E C 0.771 177.364 176.600 -0.011 0.000 0.991 45 E CA 0.972 57.371 56.400 -0.002 0.000 0.810 45 E CB 0.146 29.849 29.700 0.005 0.000 0.742 45 E HN 0.494 nan 8.360 nan 0.000 0.466 46 D N 0.856 121.248 120.400 -0.013 0.000 2.178 46 D HA -0.140 4.500 4.640 0.000 0.000 0.201 46 D C 1.657 177.941 176.300 -0.027 0.000 0.980 46 D CA 1.215 55.205 54.000 -0.016 0.000 0.842 46 D CB -0.023 40.769 40.800 -0.013 0.000 0.948 46 D HN 0.181 nan 8.370 nan 0.000 0.472 47 A N 0.872 123.671 122.820 -0.036 0.000 2.251 47 A HA 0.174 4.494 4.320 0.000 0.000 0.209 47 A C 0.913 178.450 177.584 -0.079 0.000 1.187 47 A CA -0.081 51.921 52.037 -0.058 0.000 0.823 47 A CB 0.247 19.209 19.000 -0.064 0.000 0.846 47 A HN -0.000 nan 8.150 nan 0.000 0.486 48 V N 1.341 121.218 119.914 -0.061 0.000 2.406 48 V HA 0.349 4.469 4.120 0.000 0.000 0.272 48 V C 0.269 176.325 176.094 -0.062 0.000 1.043 48 V CA -0.505 61.750 62.300 -0.074 0.000 0.915 48 V CB 0.845 32.635 31.823 -0.055 0.000 0.988 48 V HN 0.588 nan 8.190 nan 0.000 0.466 49 R N 6.101 126.556 120.500 -0.076 0.000 2.265 49 R HA 0.549 4.889 4.340 0.000 0.000 0.328 49 R C -1.359 174.914 176.300 -0.044 0.000 0.969 49 R CA -0.210 55.860 56.100 -0.050 0.000 0.832 49 R CB 0.628 30.901 30.300 -0.045 0.000 1.139 49 R HN 0.685 nan 8.270 nan 0.000 0.457 50 L N 3.934 125.141 121.223 -0.027 0.000 2.272 50 L HA 0.340 4.680 4.340 0.000 0.000 0.289 50 L C -0.198 176.667 176.870 -0.009 0.000 1.032 50 L CA -1.031 53.798 54.840 -0.019 0.000 0.810 50 L CB 1.529 43.585 42.059 -0.004 0.000 1.205 50 L HN 0.743 nan 8.230 nan 0.000 0.422 51 D N 5.177 125.572 120.400 -0.007 0.000 2.390 51 D HA 0.117 4.757 4.640 0.000 0.000 0.249 51 D C -1.620 174.681 176.300 0.002 0.000 1.144 51 D CA -1.316 52.683 54.000 -0.001 0.000 0.880 51 D CB 1.455 42.256 40.800 0.002 0.000 1.182 51 D HN 0.216 nan 8.370 nan 0.000 0.451 52 P HA -0.220 nan 4.420 nan 0.000 0.220 52 P C 1.005 178.308 177.300 0.005 0.000 1.142 52 P CA 1.286 64.383 63.100 -0.005 0.000 0.801 52 P CB 0.003 31.694 31.700 -0.016 0.000 0.764 53 S N -1.531 114.174 115.700 0.008 0.000 2.402 53 S HA -0.123 4.347 4.470 0.000 0.000 0.229 53 S C 1.865 176.481 174.600 0.025 0.000 1.021 53 S CA 0.927 59.135 58.200 0.014 0.000 0.974 53 S CB -1.403 61.803 63.200 0.010 0.000 0.800 53 S HN 0.115 nan 8.310 nan 0.000 0.484 54 I N 2.287 122.872 120.570 0.026 0.000 2.315 54 I HA -0.132 4.038 4.170 0.000 0.000 0.248 54 I C 2.798 178.960 176.117 0.075 0.000 1.117 54 I CA 1.224 62.545 61.300 0.036 0.000 1.404 54 I CB -0.571 37.443 38.000 0.022 0.000 1.071 54 I HN 0.321 nan 8.210 nan 0.000 0.419 55 N N 1.425 120.173 118.700 0.080 0.000 2.025 55 N HA -0.232 4.508 4.740 0.000 0.000 0.194 55 N C 1.728 177.355 175.510 0.195 0.000 1.044 55 N CA 1.835 54.968 53.050 0.138 0.000 0.851 55 N CB -0.105 38.400 38.487 0.030 0.000 1.036 55 N HN 0.320 nan 8.380 nan 0.000 0.422 56 E N -0.361 119.898 120.200 0.097 0.000 2.204 56 E HA -0.083 4.267 4.350 0.000 0.000 0.195 56 E C 1.882 178.553 176.600 0.119 0.000 0.990 56 E CA 0.940 57.401 56.400 0.101 0.000 0.821 56 E CB -0.159 29.567 29.700 0.043 0.000 0.750 56 E HN 0.486 nan 8.360 nan 0.000 0.477 57 A N 1.444 124.319 122.820 0.092 0.000 1.877 57 A HA -0.090 4.230 4.320 0.000 0.000 0.216 57 A C 2.382 180.008 177.584 0.070 0.000 1.186 57 A CA 1.660 53.736 52.037 0.064 0.000 0.620 57 A CB -0.613 18.411 19.000 0.039 0.000 0.822 57 A HN 0.298 nan 8.150 nan 0.000 0.443 58 A N -2.069 120.810 122.820 0.097 0.000 1.968 58 A HA -0.038 4.282 4.320 0.000 0.000 0.217 58 A C 1.609 179.198 177.584 0.008 0.000 1.169 58 A CA 1.029 53.087 52.037 0.034 0.000 0.638 58 A CB -0.654 18.358 19.000 0.020 0.000 0.812 58 A HN 0.704 nan 8.150 nan 0.000 0.446 59 W N -0.376 120.918 121.300 -0.010 0.000 3.388 59 W HA 0.480 5.140 4.660 -0.000 0.000 0.324 59 W C 2.053 178.569 176.519 -0.005 0.000 1.250 59 W CA -0.104 57.237 57.345 -0.008 0.000 1.809 59 W CB -0.125 29.331 29.460 -0.007 0.000 1.083 59 W HN 0.400 nan 8.180 nan 0.000 0.685 60 A N 1.070 123.987 122.820 0.161 0.000 1.873 60 A HA -0.190 4.130 4.320 0.000 0.000 0.218 60 A C 1.861 179.491 177.584 0.077 0.000 1.193 60 A CA 1.311 53.408 52.037 0.101 0.000 0.629 60 A CB -0.380 18.656 19.000 0.060 0.000 0.826 60 A HN 0.326 nan 8.150 nan 0.000 0.447 61 R N -0.690 119.838 120.500 0.047 0.000 2.702 61 R HA 0.409 4.749 4.340 0.000 0.000 0.314 61 R C 0.578 176.897 176.300 0.032 0.000 1.152 61 R CA 0.330 56.448 56.100 0.031 0.000 1.097 61 R CB -0.278 30.026 30.300 0.007 0.000 1.343 61 R HN 0.738 nan 8.270 nan 0.000 0.575 62 G N 1.069 109.914 108.800 0.076 0.000 2.710 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.668 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.668 62 G C 0.021 174.901 174.900 -0.034 0.000 1.320 62 G CA -0.347 44.807 45.100 0.089 0.000 0.860 62 G HN 0.354 nan 8.290 nan 0.000 0.538 63 R N -0.096 120.375 120.500 -0.049 0.000 2.189 63 R HA 0.176 4.516 4.340 0.000 0.000 0.223 63 R C 2.642 178.784 176.300 -0.264 0.000 1.092 63 R CA 2.246 58.156 56.100 -0.316 0.000 0.989 63 R CB -0.349 29.885 30.300 -0.110 0.000 0.876 63 R HN 0.983 nan 8.270 nan 0.000 0.457 64 A N -0.294 122.452 122.820 -0.124 0.000 2.303 64 A HA 0.151 4.471 4.320 0.000 0.000 0.217 64 A C -0.129 177.401 177.584 -0.090 0.000 1.205 64 A CA -0.107 51.875 52.037 -0.092 0.000 0.875 64 A CB 0.386 19.375 19.000 -0.019 0.000 0.910 64 A HN 0.176 nan 8.150 nan 0.000 0.501 65 N N 0.955 119.597 118.700 -0.096 0.000 2.776 65 N HA 0.195 4.935 4.740 0.000 0.000 0.245 65 N C -1.200 174.254 175.510 -0.093 0.000 1.121 65 N CA 0.093 53.098 53.050 -0.075 0.000 0.852 65 N CB 1.257 39.719 38.487 -0.041 0.000 1.142 65 N HN -0.011 nan 8.380 nan 0.000 0.514 66 T N 2.567 117.053 114.554 -0.112 0.000 2.882 66 T HA 0.357 4.707 4.350 0.000 0.000 0.287 66 T C -2.125 172.531 174.700 -0.073 0.000 0.992 66 T CA -1.049 60.983 62.100 -0.115 0.000 1.076 66 T CB 1.134 69.912 68.868 -0.150 0.000 0.961 66 T HN 0.249 nan 8.240 nan 0.000 0.490 67 P HA 0.141 nan 4.420 nan 0.000 0.276 67 P C 0.835 178.108 177.300 -0.045 0.000 1.253 67 P CA -0.239 62.836 63.100 -0.041 0.000 0.766 67 P CB 0.857 32.538 31.700 -0.031 0.000 0.845 68 S N 2.806 118.483 115.700 -0.039 0.000 2.484 68 S HA -0.159 4.311 4.470 0.000 0.000 0.250 68 S C 0.646 175.222 174.600 -0.040 0.000 0.995 68 S CA 0.937 59.114 58.200 -0.037 0.000 0.967 68 S CB -0.477 62.706 63.200 -0.029 0.000 0.752 68 S HN 0.550 nan 8.310 nan 0.000 0.517 69 K N -0.633 119.742 120.400 -0.041 0.000 2.548 69 K HA 0.736 5.056 4.320 0.000 0.000 0.282 69 K C -1.598 174.973 176.600 -0.048 0.000 1.006 69 K CA -0.770 55.487 56.287 -0.049 0.000 0.892 69 K CB 2.181 34.656 32.500 -0.042 0.000 1.499 69 K HN 0.181 nan 8.250 nan 0.000 0.433 70 I N 0.863 121.397 120.570 -0.059 0.000 2.735 70 I HA 0.245 4.415 4.170 0.000 0.000 0.287 70 I C -1.654 174.431 176.117 -0.053 0.000 1.452 70 I CA -0.515 60.756 61.300 -0.048 0.000 1.061 70 I CB 1.595 39.569 38.000 -0.043 0.000 1.383 70 I HN 0.523 nan 8.210 nan 0.000 0.425 71 R N 5.533 126.014 120.500 -0.032 0.000 2.340 71 R HA 0.665 5.005 4.340 0.000 0.000 0.300 71 R C -1.043 175.248 176.300 -0.015 0.000 1.069 71 R CA -0.440 55.646 56.100 -0.023 0.000 0.984 71 R CB 1.862 32.156 30.300 -0.009 0.000 1.003 71 R HN 0.372 nan 8.270 nan 0.000 0.459 72 V N 3.256 123.164 119.914 -0.009 0.000 2.841 72 V HA 0.400 4.520 4.120 0.000 0.000 0.310 72 V C -1.028 175.079 176.094 0.022 0.000 1.090 72 V CA -0.984 61.315 62.300 -0.003 0.000 0.930 72 V CB 2.172 33.981 31.823 -0.023 0.000 1.014 72 V HN 0.738 nan 8.190 nan 0.000 0.425 73 R N 4.508 125.018 120.500 0.018 0.000 2.246 73 R HA 0.810 5.150 4.340 0.000 0.000 0.332 73 R C -0.478 175.827 176.300 0.009 0.000 0.974 73 R CA 0.035 56.158 56.100 0.039 0.000 0.837 73 R CB 1.212 31.534 30.300 0.037 0.000 1.145 73 R HN 0.889 nan 8.270 nan 0.000 0.467 74 A N 2.984 125.809 122.820 0.009 0.000 2.322 74 A HA 0.890 5.210 4.320 0.000 0.000 0.327 74 A C -1.162 176.439 177.584 0.028 0.000 1.134 74 A CA -0.567 51.381 52.037 -0.149 0.000 0.831 74 A CB 1.783 20.349 19.000 -0.724 0.000 1.288 74 A HN 0.820 nan 8.150 nan 0.000 0.472 75 A N 0.563 123.392 122.820 0.015 0.000 2.427 75 A HA 0.707 5.027 4.320 0.000 0.000 0.298 75 A C -0.491 177.224 177.584 0.217 0.000 1.036 75 A CA -0.545 51.621 52.037 0.215 0.000 0.701 75 A CB 1.086 20.255 19.000 0.281 0.000 1.250 75 A HN 0.927 nan 8.150 nan 0.000 0.412 76 R N 1.741 122.432 120.500 0.318 0.000 2.445 76 R HA 0.823 5.163 4.340 0.000 0.000 0.308 76 R C -0.986 175.503 176.300 0.316 0.000 0.961 76 R CA -0.325 55.897 56.100 0.204 0.000 0.862 76 R CB 0.717 31.180 30.300 0.272 0.000 1.144 76 R HN 1.129 nan 8.270 nan 0.000 0.447 77 F N -0.166 119.819 119.950 0.057 0.000 3.410 77 F HA 0.431 4.958 4.527 0.000 0.000 0.328 77 F C -1.142 174.675 175.800 0.029 0.000 1.099 77 F CA -0.943 57.080 58.000 0.039 0.000 0.841 77 F CB 0.443 39.462 39.000 0.032 0.000 1.527 77 F HN 0.768 nan 8.300 nan 0.000 0.478 78 E N -0.061 120.341 120.200 0.337 0.000 9.073 78 E HA -0.176 4.174 4.350 0.000 0.000 0.486 78 E C 0.334 176.983 176.600 0.081 0.000 1.369 78 E CA 0.879 57.395 56.400 0.194 0.000 2.399 78 E CB -0.130 29.637 29.700 0.111 0.000 1.019 78 E HN 0.892 nan 8.360 nan 0.000 0.265 79 E N 1.189 121.428 120.200 0.064 0.000 2.110 79 E HA -0.194 4.156 4.350 0.000 0.000 0.193 79 E C 1.665 178.275 176.600 0.017 0.000 0.988 79 E CA 2.103 58.526 56.400 0.038 0.000 0.804 79 E CB -0.121 29.600 29.700 0.034 0.000 0.745 79 E HN 0.498 nan 8.360 nan 0.000 0.458 80 E N 0.760 120.961 120.200 0.001 0.000 2.307 80 E HA 0.105 4.455 4.350 0.000 0.000 0.195 80 E C 0.018 176.602 176.600 -0.026 0.000 0.975 80 E CA 0.590 56.982 56.400 -0.012 0.000 0.878 80 E CB 0.225 29.913 29.700 -0.020 0.000 0.845 80 E HN 0.278 nan 8.360 nan 0.000 0.488 81 G N 2.317 111.090 108.800 -0.046 0.000 3.391 81 G HA2 -0.186 3.774 3.960 0.000 0.000 0.683 81 G HA3 -0.186 3.774 3.960 0.000 0.000 0.683 81 G C -0.586 174.240 174.900 -0.122 0.000 1.071 81 G CA 0.215 45.275 45.100 -0.068 0.000 0.904 81 G HN 0.367 nan 8.290 nan 0.000 0.452 82 E N 0.773 120.825 120.200 -0.246 0.000 2.459 82 E HA 0.871 5.221 4.350 0.000 0.000 0.275 82 E C -0.298 176.073 176.600 -0.383 0.000 0.987 82 E CA -1.035 55.196 56.400 -0.283 0.000 0.828 82 E CB 1.933 31.448 29.700 -0.309 0.000 1.428 82 E HN 1.897 nan 8.360 nan 0.000 0.457 83 A N 1.352 123.984 122.820 -0.314 0.000 2.446 83 A HA 0.502 4.822 4.320 0.000 0.000 0.282 83 A C -1.032 176.424 177.584 -0.214 0.000 1.102 83 A CA -0.663 51.199 52.037 -0.291 0.000 0.737 83 A CB 0.491 19.318 19.000 -0.289 0.000 1.212 83 A HN 0.540 nan 8.150 nan 0.000 0.434 84 I N 3.041 123.535 120.570 -0.127 0.000 2.342 84 I HA 0.465 4.635 4.170 0.000 0.000 0.291 84 I C -0.490 175.608 176.117 -0.031 0.000 1.010 84 I CA -0.519 60.769 61.300 -0.020 0.000 1.308 84 I CB 1.508 39.579 38.000 0.118 0.000 1.400 84 I HN 0.352 nan 8.210 nan 0.000 0.488 85 V N 5.759 125.640 119.914 -0.054 0.000 2.962 85 V HA 0.559 4.679 4.120 0.000 0.000 0.313 85 V C -0.499 175.578 176.094 -0.028 0.000 1.099 85 V CA -0.648 61.613 62.300 -0.066 0.000 0.971 85 V CB 2.209 33.956 31.823 -0.126 0.000 1.028 85 V HN 0.903 nan 8.190 nan 0.000 0.430 86 E N 1.885 122.074 120.200 -0.018 0.000 2.449 86 E HA 0.846 5.196 4.350 0.000 0.000 0.278 86 E C -0.507 176.092 176.600 -0.002 0.000 0.992 86 E CA -0.858 55.540 56.400 -0.004 0.000 0.807 86 E CB 2.076 31.779 29.700 0.005 0.000 1.350 86 E HN 0.819 nan 8.360 nan 0.000 0.462 87 A N 0.889 123.711 122.820 0.003 0.000 2.256 87 A HA 0.509 4.829 4.320 0.000 0.000 0.276 87 A C -0.151 177.436 177.584 0.006 0.000 1.259 87 A CA -0.007 52.032 52.037 0.004 0.000 0.813 87 A CB 0.152 19.157 19.000 0.008 0.000 1.200 87 A HN 0.699 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.204 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.404 56.400 0.007 0.000 0.976 88 E CB 0.000 29.705 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440