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 1k73_1_W DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.514 174.700 -0.310 0.000 1.109 1 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 1 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 2 V N 2.091 121.940 119.914 -0.107 0.000 2.636 2 V HA 0.120 4.240 4.120 0.000 0.000 0.258 2 V C 1.177 177.272 176.094 0.002 0.000 1.092 2 V CA 1.758 64.050 62.300 -0.012 0.000 1.110 2 V CB -0.779 31.044 31.823 0.000 0.000 0.685 2 V HN 0.529 nan 8.190 nan 0.000 0.481 3 L N 0.288 121.453 121.223 -0.097 0.000 2.353 3 L HA 0.560 4.900 4.340 0.000 0.000 0.270 3 L C -0.402 176.397 176.870 -0.118 0.000 1.003 3 L CA -0.581 54.238 54.840 -0.036 0.000 0.862 3 L CB 0.866 42.911 42.059 -0.023 0.000 1.221 3 L HN 0.200 nan 8.230 nan 0.000 0.430 4 H N 2.096 121.166 119.070 -0.000 0.000 2.508 4 H HA 0.335 4.891 4.556 -0.000 0.000 0.358 4 H C 1.221 176.549 175.328 -0.000 0.000 1.212 4 H CA -0.275 55.773 56.048 -0.000 0.000 1.356 4 H CB 1.167 30.928 29.762 -0.000 0.000 1.525 4 H HN 0.366 nan 8.280 nan 0.000 0.578 5 V N 0.864 120.853 119.914 0.126 0.000 2.343 5 V HA -0.276 3.844 4.120 0.000 0.000 0.247 5 V C 2.051 178.181 176.094 0.060 0.000 1.051 5 V CA 1.849 64.189 62.300 0.066 0.000 1.036 5 V CB -0.544 31.309 31.823 0.049 0.000 0.654 5 V HN 0.727 nan 8.190 nan 0.000 0.451 6 Q N -0.062 119.780 119.800 0.069 0.000 2.061 6 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 6 Q C 2.275 178.295 176.000 0.035 0.000 0.984 6 Q CA 2.043 57.868 55.803 0.038 0.000 0.846 6 Q CB -0.285 28.464 28.738 0.018 0.000 0.902 6 Q HN 0.740 nan 8.270 nan 0.000 0.421 7 E N 0.489 120.720 120.200 0.052 0.000 2.160 7 E HA -0.180 4.170 4.350 0.000 0.000 0.195 7 E C 1.946 178.567 176.600 0.034 0.000 0.991 7 E CA 0.924 57.350 56.400 0.044 0.000 0.810 7 E CB -0.193 29.548 29.700 0.069 0.000 0.742 7 E HN 0.430 nan 8.360 nan 0.000 0.466 8 I N 0.623 121.215 120.570 0.036 0.000 2.353 8 I HA -0.183 3.987 4.170 0.000 0.000 0.248 8 I C 2.398 178.525 176.117 0.017 0.000 1.119 8 I CA 0.892 62.206 61.300 0.023 0.000 1.417 8 I CB -0.133 37.879 38.000 0.020 0.000 1.078 8 I HN -0.024 nan 8.210 nan 0.000 0.421 9 R N 0.500 121.012 120.500 0.019 0.000 2.193 9 R HA -0.078 4.262 4.340 0.000 0.000 0.213 9 R C 1.095 177.401 176.300 0.011 0.000 1.055 9 R CA 0.780 56.888 56.100 0.013 0.000 0.995 9 R CB -0.046 30.262 30.300 0.013 0.000 0.893 9 R HN 0.266 nan 8.270 nan 0.000 0.459 10 D N -0.066 120.341 120.400 0.012 0.000 2.349 10 D HA 0.027 4.667 4.640 0.000 0.000 0.224 10 D C 0.346 176.651 176.300 0.008 0.000 1.029 10 D CA 0.665 54.671 54.000 0.009 0.000 0.879 10 D CB 0.268 41.072 40.800 0.008 0.000 0.906 10 D HN 0.186 nan 8.370 nan 0.000 0.528 11 M N -0.343 119.263 119.600 0.010 0.000 2.359 11 M HA 0.147 4.627 4.480 0.000 0.000 0.322 11 M C 0.711 177.014 176.300 0.006 0.000 1.166 11 M CA -0.188 55.117 55.300 0.008 0.000 1.067 11 M CB 1.814 34.419 32.600 0.009 0.000 1.523 11 M HN -0.281 nan 8.290 nan 0.000 0.467 12 T N 0.721 115.278 114.554 0.005 0.000 2.899 12 T HA 0.250 4.600 4.350 0.000 0.000 0.284 12 T C -1.890 172.813 174.700 0.004 0.000 1.004 12 T CA -1.901 60.201 62.100 0.004 0.000 1.043 12 T CB 0.994 69.865 68.868 0.003 0.000 1.013 12 T HN 0.353 nan 8.240 nan 0.000 0.518 13 P HA -0.118 nan 4.420 nan 0.000 0.217 13 P C 1.003 178.304 177.300 0.003 0.000 1.151 13 P CA 1.366 64.468 63.100 0.003 0.000 0.849 13 P CB 0.034 31.735 31.700 0.003 0.000 0.787 14 A N -0.661 122.160 122.820 0.003 0.000 2.014 14 A HA -0.158 4.162 4.320 0.000 0.000 0.218 14 A C 2.038 179.624 177.584 0.003 0.000 1.163 14 A CA 1.275 53.314 52.037 0.002 0.000 0.652 14 A CB -0.842 18.159 19.000 0.002 0.000 0.808 14 A HN 0.197 nan 8.150 nan 0.000 0.449 15 E N -0.446 119.756 120.200 0.004 0.000 2.158 15 E HA -0.087 4.263 4.350 0.000 0.000 0.191 15 E C 2.214 178.816 176.600 0.005 0.000 0.982 15 E CA 0.546 56.949 56.400 0.004 0.000 0.823 15 E CB -0.066 29.637 29.700 0.005 0.000 0.766 15 E HN 0.532 nan 8.360 nan 0.000 0.468 16 R N 1.009 121.512 120.500 0.004 0.000 2.066 16 R HA -0.094 4.246 4.340 0.000 0.000 0.232 16 R C 2.147 178.449 176.300 0.003 0.000 1.131 16 R CA 1.188 57.291 56.100 0.004 0.000 0.955 16 R CB -0.094 30.208 30.300 0.004 0.000 0.851 16 R HN 0.190 nan 8.270 nan 0.000 0.432 17 E N 0.523 120.724 120.200 0.002 0.000 2.110 17 E HA -0.166 4.184 4.350 0.000 0.000 0.193 17 E C 2.002 178.603 176.600 0.002 0.000 0.988 17 E CA 1.162 57.563 56.400 0.002 0.000 0.804 17 E CB -0.073 29.628 29.700 0.002 0.000 0.745 17 E HN 0.357 nan 8.360 nan 0.000 0.458 18 A N 1.337 124.159 122.820 0.002 0.000 1.929 18 A HA -0.184 4.136 4.320 0.000 0.000 0.216 18 A C 2.052 179.637 177.584 0.002 0.000 1.176 18 A CA 1.446 53.484 52.037 0.002 0.000 0.628 18 A CB -0.217 18.785 19.000 0.003 0.000 0.816 18 A HN 0.094 nan 8.150 nan 0.000 0.444 19 E N -0.316 119.886 120.200 0.003 0.000 2.107 19 E HA -0.101 4.249 4.350 0.000 0.000 0.191 19 E C 1.724 178.325 176.600 0.001 0.000 0.982 19 E CA 0.829 57.230 56.400 0.003 0.000 0.809 19 E CB -0.359 29.344 29.700 0.004 0.000 0.756 19 E HN 0.370 nan 8.360 nan 0.000 0.459 20 L N 1.090 122.313 121.223 0.001 0.000 1.976 20 L HA -0.140 4.200 4.340 0.000 0.000 0.209 20 L C 1.554 178.424 176.870 -0.001 0.000 1.071 20 L CA 2.167 57.007 54.840 -0.000 0.000 0.746 20 L CB -0.736 41.323 42.059 -0.000 0.000 0.890 20 L HN 0.109 nan 8.230 nan 0.000 0.432 21 D N -0.513 119.887 120.400 -0.000 0.000 2.311 21 D HA -0.179 4.461 4.640 0.000 0.000 0.212 21 D C 1.575 177.875 176.300 -0.000 0.000 0.972 21 D CA 1.068 55.068 54.000 -0.000 0.000 0.887 21 D CB 0.010 40.810 40.800 0.000 0.000 0.915 21 D HN 0.515 nan 8.370 nan 0.000 0.497 22 D N 0.128 120.528 120.400 0.000 0.000 2.120 22 D HA -0.002 4.638 4.640 0.000 0.000 0.202 22 D C 2.450 178.749 176.300 -0.001 0.000 0.972 22 D CA 0.189 54.189 54.000 0.000 0.000 0.837 22 D CB 0.191 40.991 40.800 0.001 0.000 0.989 22 D HN 0.218 nan 8.370 nan 0.000 0.469 23 L N 0.980 122.202 121.223 -0.002 0.000 2.046 23 L HA -0.153 4.187 4.340 0.000 0.000 0.208 23 L C 2.481 179.349 176.870 -0.003 0.000 1.077 23 L CA 1.083 55.921 54.840 -0.003 0.000 0.747 23 L CB -0.254 41.802 42.059 -0.005 0.000 0.896 23 L HN -0.067 nan 8.230 nan 0.000 0.432 24 K N -0.554 119.845 120.400 -0.003 0.000 2.074 24 K HA -0.177 4.143 4.320 0.000 0.000 0.209 24 K C 2.066 178.664 176.600 -0.002 0.000 1.048 24 K CA 1.946 58.232 56.287 -0.003 0.000 0.926 24 K CB -0.339 32.160 32.500 -0.002 0.000 0.713 24 K HN 0.310 nan 8.250 nan 0.000 0.444 25 T N 0.844 115.397 114.554 -0.002 0.000 2.777 25 T HA -0.158 4.192 4.350 0.000 0.000 0.266 25 T C 1.745 176.443 174.700 -0.002 0.000 1.040 25 T CA 1.211 63.311 62.100 -0.001 0.000 1.141 25 T CB -0.096 68.772 68.868 -0.001 0.000 0.868 25 T HN 0.356 nan 8.240 nan 0.000 0.444 26 E N 0.323 120.522 120.200 -0.002 0.000 2.085 26 E HA -0.156 4.194 4.350 0.000 0.000 0.194 26 E C 2.142 178.740 176.600 -0.003 0.000 0.994 26 E CA 0.893 57.291 56.400 -0.002 0.000 0.801 26 E CB -0.159 29.539 29.700 -0.003 0.000 0.743 26 E HN 0.225 nan 8.360 nan 0.000 0.453 27 L N 0.846 122.067 121.223 -0.004 0.000 1.970 27 L HA -0.187 4.153 4.340 0.000 0.000 0.212 27 L C 2.380 179.248 176.870 -0.003 0.000 1.071 27 L CA 1.579 56.417 54.840 -0.004 0.000 0.751 27 L CB -0.844 41.212 42.059 -0.004 0.000 0.889 27 L HN 0.277 nan 8.230 nan 0.000 0.432 28 L N 0.056 121.278 121.223 -0.003 0.000 2.081 28 L HA -0.247 4.093 4.340 0.000 0.000 0.212 28 L C 2.164 179.033 176.870 -0.002 0.000 1.080 28 L CA 1.857 56.695 54.840 -0.002 0.000 0.754 28 L CB -0.926 41.132 42.059 -0.002 0.000 0.893 28 L HN 0.429 nan 8.230 nan 0.000 0.433 29 N N -0.442 118.257 118.700 -0.002 0.000 2.409 29 N HA -0.027 4.713 4.740 0.000 0.000 0.179 29 N C 1.747 177.255 175.510 -0.002 0.000 1.032 29 N CA 1.124 54.173 53.050 -0.002 0.000 0.898 29 N CB -0.174 38.312 38.487 -0.001 0.000 0.971 29 N HN 0.518 nan 8.380 nan 0.000 0.441 30 A N 1.559 124.378 122.820 -0.002 0.000 1.897 30 A HA -0.026 4.294 4.320 0.000 0.000 0.215 30 A C 2.230 179.813 177.584 -0.002 0.000 1.181 30 A CA 0.779 52.814 52.037 -0.003 0.000 0.620 30 A CB -0.277 18.721 19.000 -0.003 0.000 0.821 30 A HN 0.160 nan 8.150 nan 0.000 0.443 31 R N -0.327 120.172 120.500 -0.002 0.000 2.120 31 R HA -0.039 4.301 4.340 0.000 0.000 0.234 31 R C 2.374 178.673 176.300 -0.002 0.000 1.123 31 R CA 1.060 57.158 56.100 -0.002 0.000 0.975 31 R CB -0.389 29.910 30.300 -0.002 0.000 0.866 31 R HN 0.514 nan 8.270 nan 0.000 0.446 32 A N 0.623 123.442 122.820 -0.002 0.000 1.873 32 A HA -0.088 4.232 4.320 0.000 0.000 0.215 32 A C 2.310 179.893 177.584 -0.001 0.000 1.186 32 A CA 1.163 53.200 52.037 -0.001 0.000 0.616 32 A CB -0.487 18.512 19.000 -0.001 0.000 0.823 32 A HN 0.103 nan 8.150 nan 0.000 0.442 33 V N 0.124 120.037 119.914 -0.001 0.000 2.407 33 V HA -0.305 3.815 4.120 0.000 0.000 0.248 33 V C 2.699 178.792 176.094 -0.001 0.000 1.055 33 V CA 2.342 64.641 62.300 -0.001 0.000 1.049 33 V CB -0.728 31.095 31.823 -0.001 0.000 0.662 33 V HN 0.771 nan 8.190 nan 0.000 0.455 34 Q N -0.143 119.656 119.800 -0.002 0.000 2.083 34 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 34 Q C 2.236 178.235 176.000 -0.002 0.000 0.969 34 Q CA 1.576 57.378 55.803 -0.002 0.000 0.838 34 Q CB -0.274 28.463 28.738 -0.002 0.000 0.900 34 Q HN 0.611 nan 8.270 nan 0.000 0.436 35 A N 0.319 123.138 122.820 -0.001 0.000 2.070 35 A HA -0.017 4.303 4.320 0.000 0.000 0.220 35 A C 1.839 179.422 177.584 -0.001 0.000 1.159 35 A CA 1.401 53.437 52.037 -0.001 0.000 0.656 35 A CB -0.449 18.550 19.000 -0.001 0.000 0.800 35 A HN 0.459 nan 8.150 nan 0.000 0.453 36 A N -1.515 121.305 122.820 -0.001 0.000 2.415 36 A HA 0.461 4.781 4.320 0.000 0.000 0.248 36 A C 1.580 179.163 177.584 -0.001 0.000 1.299 36 A CA 0.842 52.878 52.037 -0.001 0.000 0.899 36 A CB -1.100 17.899 19.000 -0.001 0.000 0.997 36 A HN 1.745 nan 8.150 nan 0.000 0.506 37 G N -0.662 108.138 108.800 -0.001 0.000 2.212 37 G HA2 -0.132 3.828 3.960 0.000 0.000 0.267 37 G HA3 -0.132 3.828 3.960 0.000 0.000 0.267 37 G C 0.743 175.642 174.900 -0.001 0.000 1.002 37 G CA 0.367 45.466 45.100 -0.001 0.000 0.729 37 G HN 1.484 nan 8.290 nan 0.000 0.517 38 G N -0.709 108.090 108.800 -0.001 0.000 2.313 38 G HA2 0.573 4.533 3.960 0.000 0.000 0.250 38 G HA3 0.573 4.533 3.960 0.000 0.000 0.250 38 G C 1.040 175.939 174.900 -0.001 0.000 1.281 38 G CA 0.517 45.616 45.100 -0.001 0.000 0.917 38 G HN 1.345 nan 8.290 nan 0.000 0.501 39 A N 4.584 127.403 122.820 -0.001 0.000 2.132 39 A HA 0.231 4.551 4.320 0.000 0.000 0.213 39 A C 0.190 177.773 177.584 -0.001 0.000 1.154 39 A CA 0.346 52.382 52.037 -0.001 0.000 0.753 39 A CB -0.236 18.763 19.000 -0.001 0.000 0.826 39 A HN 0.565 nan 8.150 nan 0.000 0.469 40 P HA -0.031 nan 4.420 nan 0.000 0.288 40 P C -0.199 177.100 177.300 -0.001 0.000 1.448 40 P CA 0.244 63.343 63.100 -0.001 0.000 0.764 40 P CB -0.560 31.140 31.700 -0.001 0.000 1.472 41 E N 0.992 121.191 120.200 -0.001 0.000 2.416 41 E HA 0.175 4.525 4.350 0.000 0.000 0.254 41 E C 0.472 177.071 176.600 -0.002 0.000 1.241 41 E CA -0.065 56.334 56.400 -0.002 0.000 0.969 41 E CB 0.197 29.896 29.700 -0.002 0.000 0.999 41 E HN 0.091 nan 8.360 nan 0.000 0.481 42 N N 0.550 119.248 118.700 -0.003 0.000 2.658 42 N HA 0.085 4.825 4.740 0.000 0.000 0.238 42 N C -2.417 173.090 175.510 -0.004 0.000 1.495 42 N CA -0.478 52.570 53.050 -0.003 0.000 0.883 42 N CB 0.978 39.463 38.487 -0.003 0.000 1.463 42 N HN 0.192 nan 8.380 nan 0.000 0.531 43 P HA -0.250 nan 4.420 nan 0.000 0.232 43 P C 1.526 178.822 177.300 -0.006 0.000 1.150 43 P CA 1.884 64.981 63.100 -0.005 0.000 0.911 43 P CB 0.128 31.825 31.700 -0.004 0.000 0.776 44 G N -1.456 107.341 108.800 -0.006 0.000 2.479 44 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 44 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 44 G C 1.653 176.547 174.900 -0.011 0.000 1.115 44 G CA 0.599 45.694 45.100 -0.009 0.000 0.757 44 G HN 0.297 nan 8.290 nan 0.000 0.560 45 R N -0.650 119.845 120.500 -0.010 0.000 2.075 45 R HA 0.259 4.599 4.340 0.000 0.000 0.220 45 R C 2.434 178.728 176.300 -0.011 0.000 1.118 45 R CA 0.404 56.497 56.100 -0.011 0.000 0.986 45 R CB -0.352 29.942 30.300 -0.009 0.000 0.884 45 R HN 0.404 nan 8.270 nan 0.000 0.439 46 I N 1.686 122.251 120.570 -0.008 0.000 2.530 46 I HA -0.303 3.867 4.170 0.000 0.000 0.257 46 I C 2.199 178.310 176.117 -0.009 0.000 1.179 46 I CA 1.453 62.748 61.300 -0.008 0.000 1.440 46 I CB 0.040 38.037 38.000 -0.006 0.000 1.087 46 I HN 0.086 nan 8.210 nan 0.000 0.440 47 K N 0.205 120.599 120.400 -0.010 0.000 2.166 47 K HA -0.104 4.216 4.320 0.000 0.000 0.201 47 K C 1.860 178.450 176.600 -0.016 0.000 1.052 47 K CA 0.635 56.915 56.287 -0.012 0.000 0.969 47 K CB 0.078 32.572 32.500 -0.011 0.000 0.761 47 K HN 0.207 nan 8.250 nan 0.000 0.459 48 E N 1.282 121.470 120.200 -0.018 0.000 2.106 48 E HA -0.127 4.223 4.350 0.000 0.000 0.192 48 E C 2.054 178.640 176.600 -0.024 0.000 0.984 48 E CA 0.698 57.083 56.400 -0.025 0.000 0.806 48 E CB -0.119 29.563 29.700 -0.029 0.000 0.750 48 E HN 0.343 nan 8.360 nan 0.000 0.458 49 L N 0.456 121.669 121.223 -0.018 0.000 2.127 49 L HA -0.200 4.140 4.340 0.000 0.000 0.211 49 L C 2.590 179.452 176.870 -0.013 0.000 1.089 49 L CA 1.204 56.035 54.840 -0.015 0.000 0.757 49 L CB -0.191 41.862 42.059 -0.011 0.000 0.899 49 L HN 0.071 nan 8.230 nan 0.000 0.434 50 R N -0.228 120.264 120.500 -0.013 0.000 2.062 50 R HA -0.121 4.219 4.340 0.000 0.000 0.229 50 R C 2.312 178.604 176.300 -0.013 0.000 1.128 50 R CA 1.087 57.180 56.100 -0.011 0.000 0.960 50 R CB -0.189 30.105 30.300 -0.010 0.000 0.855 50 R HN 0.298 nan 8.270 nan 0.000 0.432 51 K N 0.565 120.955 120.400 -0.017 0.000 2.057 51 K HA -0.073 4.247 4.320 0.000 0.000 0.207 51 K C 2.211 178.798 176.600 -0.022 0.000 1.049 51 K CA 1.305 57.580 56.287 -0.020 0.000 0.931 51 K CB -0.161 32.324 32.500 -0.026 0.000 0.714 51 K HN 0.133 nan 8.250 nan 0.000 0.440 52 A N 1.707 124.511 122.820 -0.026 0.000 1.883 52 A HA -0.179 4.141 4.320 0.000 0.000 0.217 52 A C 2.115 179.689 177.584 -0.016 0.000 1.186 52 A CA 1.419 53.441 52.037 -0.025 0.000 0.624 52 A CB -0.673 18.311 19.000 -0.026 0.000 0.822 52 A HN 0.195 nan 8.150 nan 0.000 0.444 53 I N -0.341 120.222 120.570 -0.013 0.000 2.286 53 I HA -0.297 3.873 4.170 0.000 0.000 0.248 53 I C 2.943 179.056 176.117 -0.007 0.000 1.115 53 I CA 1.012 62.307 61.300 -0.008 0.000 1.392 53 I CB -0.389 37.607 38.000 -0.007 0.000 1.065 53 I HN 0.388 nan 8.210 nan 0.000 0.418 54 A N 1.070 123.884 122.820 -0.009 0.000 1.873 54 A HA -0.183 4.136 4.320 0.000 0.000 0.215 54 A C 2.419 180.000 177.584 -0.006 0.000 1.186 54 A CA 1.310 53.343 52.037 -0.007 0.000 0.616 54 A CB -0.531 18.464 19.000 -0.008 0.000 0.823 54 A HN 0.294 nan 8.150 nan 0.000 0.442 55 R N -0.398 120.097 120.500 -0.009 0.000 2.080 55 R HA -0.129 4.211 4.340 0.000 0.000 0.236 55 R C 2.065 178.363 176.300 -0.003 0.000 1.137 55 R CA 1.754 57.850 56.100 -0.007 0.000 0.943 55 R CB -0.695 29.598 30.300 -0.011 0.000 0.846 55 R HN 0.577 nan 8.270 nan 0.000 0.431 56 I N 1.151 121.719 120.570 -0.003 0.000 2.163 56 I HA -0.316 3.854 4.170 0.000 0.000 0.243 56 I C 2.319 178.436 176.117 0.000 0.000 1.085 56 I CA 1.573 62.873 61.300 -0.000 0.000 1.347 56 I CB -0.321 37.678 38.000 -0.001 0.000 1.044 56 I HN 0.184 nan 8.210 nan 0.000 0.408 57 K N 0.141 120.541 120.400 -0.001 0.000 2.097 57 K HA -0.127 4.193 4.320 0.000 0.000 0.206 57 K C 2.103 178.703 176.600 -0.000 0.000 1.049 57 K CA 1.794 58.081 56.287 -0.001 0.000 0.933 57 K CB -0.253 32.246 32.500 -0.002 0.000 0.717 57 K HN 0.338 nan 8.250 nan 0.000 0.442 58 T N 1.836 116.390 114.554 -0.000 0.000 2.708 58 T HA -0.092 4.258 4.350 0.000 0.000 0.266 58 T C 1.826 176.527 174.700 0.002 0.000 1.037 58 T CA 0.963 63.064 62.100 0.000 0.000 1.146 58 T CB -0.058 68.810 68.868 -0.000 0.000 0.865 58 T HN 0.051 nan 8.240 nan 0.000 0.435 59 I N 1.723 122.295 120.570 0.003 0.000 2.252 59 I HA -0.132 4.038 4.170 0.000 0.000 0.245 59 I C 2.556 178.675 176.117 0.004 0.000 1.102 59 I CA 1.331 62.633 61.300 0.004 0.000 1.385 59 I CB -1.461 36.543 38.000 0.006 0.000 1.064 59 I HN 0.377 nan 8.210 nan 0.000 0.414 60 Q N 0.585 120.387 119.800 0.003 0.000 2.152 60 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 60 Q C 2.307 178.309 176.000 0.002 0.000 0.985 60 Q CA 1.764 57.568 55.803 0.002 0.000 0.863 60 Q CB -0.456 28.283 28.738 0.002 0.000 0.904 60 Q HN 0.650 nan 8.270 nan 0.000 0.422 61 G N 1.032 109.833 108.800 0.002 0.000 2.394 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 61 G C 1.101 176.003 174.900 0.002 0.000 1.176 61 G CA 0.549 45.650 45.100 0.001 0.000 0.786 61 G HN 0.323 nan 8.290 nan 0.000 0.533 62 E N 0.590 120.792 120.200 0.002 0.000 2.077 62 E HA -0.116 4.234 4.350 0.000 0.000 0.193 62 E C 2.348 178.950 176.600 0.003 0.000 0.989 62 E CA 1.031 57.432 56.400 0.003 0.000 0.800 62 E CB -0.065 29.637 29.700 0.004 0.000 0.746 62 E HN 0.354 nan 8.360 nan 0.000 0.452 63 E N -0.424 119.777 120.200 0.003 0.000 2.274 63 E HA -0.054 4.296 4.350 0.000 0.000 0.194 63 E C 1.368 177.970 176.600 0.002 0.000 0.996 63 E CA 0.894 57.296 56.400 0.003 0.000 0.840 63 E CB 0.281 29.984 29.700 0.004 0.000 0.772 63 E HN 0.429 nan 8.360 nan 0.000 0.491 64 G N 1.595 110.396 108.800 0.002 0.000 2.131 64 G HA2 -0.188 3.772 3.960 0.000 0.000 0.201 64 G HA3 -0.188 3.772 3.960 0.000 0.000 0.201 64 G C -0.433 174.468 174.900 0.002 0.000 1.000 64 G CA 0.093 45.194 45.100 0.002 0.000 0.680 64 G HN 0.306 nan 8.290 nan 0.000 0.514 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000