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 1kqs_1_U 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 0.000 174.539 174.700 -0.268 0.000 1.109 1 T CA 0.000 61.947 62.100 -0.254 0.000 1.349 1 T CB 0.000 68.808 68.868 -0.099 0.000 0.612 2 V N 2.059 121.922 119.914 -0.085 0.000 2.636 2 V HA 0.084 4.204 4.120 0.000 0.000 0.258 2 V C 1.256 177.362 176.094 0.020 0.000 1.092 2 V CA 1.854 64.155 62.300 0.002 0.000 1.110 2 V CB -0.847 30.980 31.823 0.007 0.000 0.685 2 V HN 0.539 nan 8.190 nan 0.000 0.481 3 L N 0.235 121.414 121.223 -0.074 0.000 2.345 3 L HA 0.566 4.906 4.340 0.000 0.000 0.274 3 L C -0.381 176.426 176.870 -0.106 0.000 0.999 3 L CA -0.569 54.258 54.840 -0.023 0.000 0.849 3 L CB 0.842 42.890 42.059 -0.018 0.000 1.220 3 L HN 0.200 nan 8.230 nan 0.000 0.422 4 H N 2.078 121.148 119.070 -0.000 0.000 2.508 4 H HA 0.356 4.912 4.556 -0.000 0.000 0.358 4 H C 1.200 176.528 175.328 -0.000 0.000 1.212 4 H CA -0.284 55.764 56.048 -0.000 0.000 1.356 4 H CB 1.170 30.932 29.762 -0.000 0.000 1.525 4 H HN 0.371 nan 8.280 nan 0.000 0.578 5 V N 0.716 120.705 119.914 0.126 0.000 2.295 5 V HA -0.270 3.850 4.120 0.000 0.000 0.246 5 V C 2.050 178.180 176.094 0.061 0.000 1.049 5 V CA 1.830 64.170 62.300 0.067 0.000 1.024 5 V CB -0.564 31.289 31.823 0.049 0.000 0.648 5 V HN 0.715 nan 8.190 nan 0.000 0.447 6 Q N 0.063 119.905 119.800 0.069 0.000 2.014 6 Q HA -0.279 4.061 4.340 0.000 0.000 0.207 6 Q C 2.281 178.302 176.000 0.035 0.000 0.993 6 Q CA 2.155 57.981 55.803 0.038 0.000 0.850 6 Q CB -0.357 28.393 28.738 0.019 0.000 0.916 6 Q HN 0.726 nan 8.270 nan 0.000 0.417 7 E N 0.559 120.789 120.200 0.051 0.000 2.130 7 E HA -0.215 4.135 4.350 0.000 0.000 0.196 7 E C 1.993 178.613 176.600 0.034 0.000 0.998 7 E CA 1.144 57.570 56.400 0.043 0.000 0.806 7 E CB -0.301 29.440 29.700 0.068 0.000 0.738 7 E HN 0.432 nan 8.360 nan 0.000 0.459 8 I N 0.541 121.134 120.570 0.038 0.000 2.315 8 I HA -0.205 3.965 4.170 0.000 0.000 0.248 8 I C 2.406 178.533 176.117 0.018 0.000 1.117 8 I CA 0.962 62.276 61.300 0.024 0.000 1.404 8 I CB -0.167 37.846 38.000 0.021 0.000 1.071 8 I HN -0.008 nan 8.210 nan 0.000 0.419 9 R N 0.460 120.972 120.500 0.019 0.000 2.236 9 R HA -0.078 4.262 4.340 0.000 0.000 0.208 9 R C 1.094 177.401 176.300 0.011 0.000 1.036 9 R CA 0.727 56.835 56.100 0.014 0.000 1.001 9 R CB -0.046 30.262 30.300 0.014 0.000 0.896 9 R HN 0.293 nan 8.270 nan 0.000 0.464 10 D N -0.044 120.363 120.400 0.012 0.000 2.340 10 D HA 0.028 4.668 4.640 0.000 0.000 0.220 10 D C 0.521 176.826 176.300 0.008 0.000 1.039 10 D CA 0.635 54.640 54.000 0.009 0.000 0.866 10 D CB 0.280 41.084 40.800 0.008 0.000 0.913 10 D HN 0.188 nan 8.370 nan 0.000 0.523 11 M N -0.426 119.180 119.600 0.009 0.000 2.267 11 M HA 0.144 4.624 4.480 0.000 0.000 0.303 11 M C 0.782 177.086 176.300 0.006 0.000 1.164 11 M CA -0.050 55.255 55.300 0.008 0.000 1.060 11 M CB 1.354 33.960 32.600 0.009 0.000 1.455 11 M HN -0.292 nan 8.290 nan 0.000 0.483 12 T N -0.081 114.476 114.554 0.005 0.000 2.928 12 T HA 0.288 4.638 4.350 0.000 0.000 0.284 12 T C -1.959 172.744 174.700 0.004 0.000 1.008 12 T CA -2.094 60.008 62.100 0.004 0.000 1.057 12 T CB 1.136 70.006 68.868 0.003 0.000 1.018 12 T HN 0.320 nan 8.240 nan 0.000 0.493 13 P HA -0.142 nan 4.420 nan 0.000 0.218 13 P C 1.007 178.309 177.300 0.003 0.000 1.152 13 P CA 1.429 64.531 63.100 0.003 0.000 0.857 13 P CB 0.050 31.752 31.700 0.003 0.000 0.787 14 A N -0.749 122.073 122.820 0.003 0.000 2.066 14 A HA -0.157 4.163 4.320 0.000 0.000 0.218 14 A C 2.006 179.592 177.584 0.003 0.000 1.157 14 A CA 1.271 53.310 52.037 0.003 0.000 0.670 14 A CB -0.809 18.192 19.000 0.002 0.000 0.804 14 A HN 0.213 nan 8.150 nan 0.000 0.453 15 E N -0.587 119.615 120.200 0.004 0.000 2.230 15 E HA -0.047 4.303 4.350 0.000 0.000 0.192 15 E C 2.169 178.772 176.600 0.005 0.000 0.987 15 E CA 0.322 56.724 56.400 0.004 0.000 0.841 15 E CB -0.009 29.694 29.700 0.005 0.000 0.783 15 E HN 0.540 nan 8.360 nan 0.000 0.481 16 R N 1.035 121.538 120.500 0.005 0.000 2.062 16 R HA -0.064 4.276 4.340 0.000 0.000 0.229 16 R C 2.123 178.425 176.300 0.003 0.000 1.128 16 R CA 1.066 57.169 56.100 0.004 0.000 0.960 16 R CB -0.088 30.214 30.300 0.004 0.000 0.855 16 R HN 0.162 nan 8.270 nan 0.000 0.432 17 E N 0.739 120.940 120.200 0.003 0.000 2.110 17 E HA -0.183 4.167 4.350 0.000 0.000 0.193 17 E C 2.024 178.625 176.600 0.002 0.000 0.988 17 E CA 1.223 57.624 56.400 0.002 0.000 0.804 17 E CB -0.098 29.603 29.700 0.002 0.000 0.745 17 E HN 0.354 nan 8.360 nan 0.000 0.458 18 A N 1.339 124.160 122.820 0.002 0.000 1.930 18 A HA -0.200 4.120 4.320 0.000 0.000 0.217 18 A C 2.060 179.645 177.584 0.002 0.000 1.175 18 A CA 1.550 53.588 52.037 0.002 0.000 0.627 18 A CB -0.255 18.746 19.000 0.003 0.000 0.815 18 A HN 0.110 nan 8.150 nan 0.000 0.443 19 E N -0.309 119.893 120.200 0.003 0.000 2.107 19 E HA -0.109 4.241 4.350 0.000 0.000 0.191 19 E C 1.735 178.336 176.600 0.002 0.000 0.982 19 E CA 0.870 57.272 56.400 0.003 0.000 0.809 19 E CB -0.394 29.309 29.700 0.005 0.000 0.756 19 E HN 0.352 nan 8.360 nan 0.000 0.459 20 L N 1.250 122.474 121.223 0.001 0.000 1.955 20 L HA -0.177 4.163 4.340 0.000 0.000 0.213 20 L C 1.597 178.466 176.870 -0.000 0.000 1.072 20 L CA 2.263 57.103 54.840 0.000 0.000 0.755 20 L CB -0.830 41.229 42.059 0.000 0.000 0.888 20 L HN 0.139 nan 8.230 nan 0.000 0.432 21 D N -0.535 119.865 120.400 0.000 0.000 2.354 21 D HA -0.178 4.462 4.640 0.000 0.000 0.216 21 D C 1.590 177.890 176.300 -0.000 0.000 0.970 21 D CA 1.021 55.021 54.000 -0.000 0.000 0.905 21 D CB -0.011 40.789 40.800 0.000 0.000 0.903 21 D HN 0.517 nan 8.370 nan 0.000 0.508 22 D N -0.025 120.375 120.400 0.000 0.000 2.149 22 D HA 0.010 4.650 4.640 0.000 0.000 0.206 22 D C 2.458 178.758 176.300 -0.001 0.000 0.967 22 D CA 0.137 54.138 54.000 0.000 0.000 0.848 22 D CB 0.165 40.965 40.800 0.001 0.000 0.998 22 D HN 0.210 nan 8.370 nan 0.000 0.474 23 L N 1.040 122.262 121.223 -0.001 0.000 2.046 23 L HA -0.173 4.167 4.340 0.000 0.000 0.208 23 L C 2.495 179.364 176.870 -0.003 0.000 1.077 23 L CA 1.146 55.984 54.840 -0.003 0.000 0.747 23 L CB -0.284 41.772 42.059 -0.004 0.000 0.896 23 L HN -0.044 nan 8.230 nan 0.000 0.432 24 K N -0.534 119.864 120.400 -0.002 0.000 2.044 24 K HA -0.197 4.123 4.320 0.000 0.000 0.210 24 K C 2.069 178.667 176.600 -0.002 0.000 1.049 24 K CA 2.077 58.363 56.287 -0.002 0.000 0.927 24 K CB -0.387 32.112 32.500 -0.002 0.000 0.713 24 K HN 0.302 nan 8.250 nan 0.000 0.443 25 T N 0.815 115.368 114.554 -0.001 0.000 2.746 25 T HA -0.170 4.180 4.350 0.000 0.000 0.267 25 T C 1.751 176.450 174.700 -0.001 0.000 1.039 25 T CA 1.321 63.420 62.100 -0.001 0.000 1.142 25 T CB -0.114 68.754 68.868 -0.001 0.000 0.866 25 T HN 0.366 nan 8.240 nan 0.000 0.444 26 E N 0.290 120.489 120.200 -0.002 0.000 2.085 26 E HA -0.152 4.198 4.350 0.000 0.000 0.194 26 E C 2.152 178.750 176.600 -0.003 0.000 0.994 26 E CA 0.887 57.286 56.400 -0.002 0.000 0.801 26 E CB -0.165 29.533 29.700 -0.002 0.000 0.743 26 E HN 0.242 nan 8.360 nan 0.000 0.453 27 L N 0.833 122.054 121.223 -0.003 0.000 1.989 27 L HA -0.185 4.155 4.340 0.000 0.000 0.211 27 L C 2.364 179.233 176.870 -0.003 0.000 1.071 27 L CA 1.558 56.395 54.840 -0.004 0.000 0.749 27 L CB -0.827 41.229 42.059 -0.004 0.000 0.890 27 L HN 0.276 nan 8.230 nan 0.000 0.431 28 L N 0.122 121.343 121.223 -0.002 0.000 2.043 28 L HA -0.251 4.089 4.340 0.000 0.000 0.212 28 L C 2.190 179.059 176.870 -0.002 0.000 1.075 28 L CA 1.873 56.712 54.840 -0.002 0.000 0.752 28 L CB -0.980 41.078 42.059 -0.002 0.000 0.891 28 L HN 0.430 nan 8.230 nan 0.000 0.432 29 N N -0.463 118.236 118.700 -0.002 0.000 2.459 29 N HA -0.050 4.690 4.740 0.000 0.000 0.181 29 N C 1.705 177.214 175.510 -0.002 0.000 1.046 29 N CA 1.091 54.140 53.050 -0.001 0.000 0.904 29 N CB -0.151 38.335 38.487 -0.001 0.000 0.964 29 N HN 0.528 nan 8.380 nan 0.000 0.444 30 A N 1.651 124.470 122.820 -0.002 0.000 1.874 30 A HA -0.030 4.290 4.320 0.000 0.000 0.214 30 A C 2.235 179.818 177.584 -0.002 0.000 1.189 30 A CA 0.737 52.773 52.037 -0.002 0.000 0.615 30 A CB -0.319 18.679 19.000 -0.003 0.000 0.830 30 A HN 0.151 nan 8.150 nan 0.000 0.443 31 R N -0.251 120.247 120.500 -0.002 0.000 2.105 31 R HA -0.126 4.214 4.340 0.000 0.000 0.239 31 R C 2.408 178.707 176.300 -0.002 0.000 1.135 31 R CA 1.222 57.321 56.100 -0.002 0.000 0.967 31 R CB -0.480 29.819 30.300 -0.002 0.000 0.861 31 R HN 0.521 nan 8.270 nan 0.000 0.442 32 A N 0.671 123.490 122.820 -0.002 0.000 1.877 32 A HA -0.113 4.207 4.320 0.000 0.000 0.216 32 A C 2.352 179.935 177.584 -0.001 0.000 1.186 32 A CA 1.404 53.440 52.037 -0.001 0.000 0.620 32 A CB -0.550 18.449 19.000 -0.001 0.000 0.822 32 A HN 0.122 nan 8.150 nan 0.000 0.443 33 V N 0.085 119.999 119.914 -0.001 0.000 2.490 33 V HA -0.304 3.816 4.120 0.000 0.000 0.250 33 V C 2.686 178.779 176.094 -0.001 0.000 1.061 33 V CA 2.324 64.624 62.300 -0.001 0.000 1.064 33 V CB -0.761 31.061 31.823 -0.001 0.000 0.670 33 V HN 0.779 nan 8.190 nan 0.000 0.461 34 Q N -0.094 119.705 119.800 -0.002 0.000 2.083 34 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 34 Q C 2.240 178.239 176.000 -0.001 0.000 0.969 34 Q CA 1.510 57.312 55.803 -0.002 0.000 0.838 34 Q CB -0.258 28.479 28.738 -0.002 0.000 0.900 34 Q HN 0.607 nan 8.270 nan 0.000 0.436 35 A N 0.393 123.212 122.820 -0.001 0.000 2.070 35 A HA 0.000 4.320 4.320 0.000 0.000 0.220 35 A C 1.799 179.382 177.584 -0.001 0.000 1.159 35 A CA 1.373 53.410 52.037 -0.001 0.000 0.656 35 A CB -0.433 18.566 19.000 -0.001 0.000 0.800 35 A HN 0.445 nan 8.150 nan 0.000 0.453 36 A N -1.319 121.500 122.820 -0.001 0.000 2.532 36 A HA 0.467 4.787 4.320 0.000 0.000 0.273 36 A C 1.547 179.131 177.584 -0.001 0.000 1.342 36 A CA 0.761 52.798 52.037 -0.001 0.000 0.929 36 A CB -1.256 17.743 19.000 -0.001 0.000 1.051 36 A HN 1.719 nan 8.150 nan 0.000 0.521 37 G N -0.589 108.210 108.800 -0.001 0.000 2.244 37 G HA2 -0.159 3.801 3.960 0.000 0.000 0.274 37 G HA3 -0.159 3.801 3.960 0.000 0.000 0.274 37 G C 0.786 175.685 174.900 -0.001 0.000 1.002 37 G CA 0.437 45.537 45.100 -0.001 0.000 0.740 37 G HN 1.527 nan 8.290 nan 0.000 0.516 38 G N -0.672 108.127 108.800 -0.001 0.000 2.272 38 G HA2 0.555 4.515 3.960 0.000 0.000 0.247 38 G HA3 0.555 4.515 3.960 0.000 0.000 0.247 38 G C 1.036 175.936 174.900 -0.001 0.000 1.272 38 G CA 0.508 45.607 45.100 -0.001 0.000 0.921 38 G HN 1.344 nan 8.290 nan 0.000 0.495 39 A N 4.579 127.398 122.820 -0.001 0.000 2.147 39 A HA 0.239 4.559 4.320 0.000 0.000 0.211 39 A C 0.188 177.772 177.584 -0.001 0.000 1.160 39 A CA 0.311 52.347 52.037 -0.001 0.000 0.781 39 A CB -0.179 18.821 19.000 -0.001 0.000 0.842 39 A HN 0.570 nan 8.150 nan 0.000 0.475 40 P HA -0.017 nan 4.420 nan 0.000 0.274 40 P C -0.185 177.115 177.300 -0.001 0.000 1.370 40 P CA 0.212 63.312 63.100 -0.001 0.000 0.760 40 P CB -0.504 31.196 31.700 -0.000 0.000 1.308 41 E N 1.030 121.229 120.200 -0.001 0.000 2.416 41 E HA 0.168 4.518 4.350 0.000 0.000 0.254 41 E C 0.449 177.048 176.600 -0.002 0.000 1.241 41 E CA -0.031 56.368 56.400 -0.002 0.000 0.969 41 E CB 0.188 29.887 29.700 -0.002 0.000 0.999 41 E HN 0.096 nan 8.360 nan 0.000 0.481 42 N N 0.565 119.264 118.700 -0.002 0.000 2.725 42 N HA 0.087 4.827 4.740 0.000 0.000 0.225 42 N C -2.419 173.089 175.510 -0.004 0.000 1.465 42 N CA -0.487 52.562 53.050 -0.003 0.000 0.830 42 N CB 1.024 39.510 38.487 -0.002 0.000 1.460 42 N HN 0.190 nan 8.380 nan 0.000 0.538 43 P HA -0.242 nan 4.420 nan 0.000 0.228 43 P C 1.536 178.832 177.300 -0.006 0.000 1.153 43 P CA 1.829 64.926 63.100 -0.004 0.000 0.897 43 P CB 0.144 31.842 31.700 -0.004 0.000 0.782 44 G N -1.427 107.369 108.800 -0.006 0.000 2.479 44 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 44 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 44 G C 1.658 176.552 174.900 -0.010 0.000 1.115 44 G CA 0.603 45.698 45.100 -0.008 0.000 0.757 44 G HN 0.296 nan 8.290 nan 0.000 0.560 45 R N -0.687 119.807 120.500 -0.009 0.000 2.087 45 R HA 0.270 4.610 4.340 0.000 0.000 0.216 45 R C 2.415 178.709 176.300 -0.010 0.000 1.114 45 R CA 0.328 56.422 56.100 -0.010 0.000 1.002 45 R CB -0.340 29.955 30.300 -0.008 0.000 0.903 45 R HN 0.395 nan 8.270 nan 0.000 0.445 46 I N 1.734 122.299 120.570 -0.008 0.000 2.657 46 I HA -0.302 3.868 4.170 0.000 0.000 0.261 46 I C 2.183 178.295 176.117 -0.009 0.000 1.212 46 I CA 1.412 62.707 61.300 -0.007 0.000 1.453 46 I CB 0.040 38.037 38.000 -0.006 0.000 1.092 46 I HN 0.096 nan 8.210 nan 0.000 0.452 47 K N 0.256 120.650 120.400 -0.010 0.000 2.128 47 K HA -0.110 4.210 4.320 0.000 0.000 0.202 47 K C 1.887 178.478 176.600 -0.015 0.000 1.050 47 K CA 0.660 56.940 56.287 -0.011 0.000 0.966 47 K CB 0.057 32.550 32.500 -0.011 0.000 0.759 47 K HN 0.204 nan 8.250 nan 0.000 0.454 48 E N 1.381 121.570 120.200 -0.018 0.000 2.072 48 E HA -0.154 4.196 4.350 0.000 0.000 0.191 48 E C 2.111 178.698 176.600 -0.023 0.000 0.985 48 E CA 0.775 57.160 56.400 -0.025 0.000 0.801 48 E CB -0.230 29.453 29.700 -0.029 0.000 0.750 48 E HN 0.335 nan 8.360 nan 0.000 0.452 49 L N 0.567 121.780 121.223 -0.017 0.000 2.089 49 L HA -0.249 4.091 4.340 0.000 0.000 0.213 49 L C 2.639 179.501 176.870 -0.013 0.000 1.079 49 L CA 1.408 56.239 54.840 -0.014 0.000 0.758 49 L CB -0.245 41.808 42.059 -0.010 0.000 0.891 49 L HN 0.094 nan 8.230 nan 0.000 0.433 50 R N -0.359 120.134 120.500 -0.013 0.000 2.062 50 R HA -0.128 4.212 4.340 0.000 0.000 0.229 50 R C 2.318 178.610 176.300 -0.013 0.000 1.128 50 R CA 1.099 57.193 56.100 -0.011 0.000 0.960 50 R CB -0.187 30.107 30.300 -0.010 0.000 0.855 50 R HN 0.334 nan 8.270 nan 0.000 0.432 51 K N 0.532 120.922 120.400 -0.017 0.000 2.057 51 K HA -0.059 4.261 4.320 0.000 0.000 0.206 51 K C 2.225 178.812 176.600 -0.022 0.000 1.050 51 K CA 1.262 57.536 56.287 -0.020 0.000 0.935 51 K CB -0.157 32.327 32.500 -0.026 0.000 0.715 51 K HN 0.125 nan 8.250 nan 0.000 0.439 52 A N 1.821 124.626 122.820 -0.025 0.000 1.883 52 A HA -0.186 4.134 4.320 0.000 0.000 0.217 52 A C 2.129 179.704 177.584 -0.015 0.000 1.186 52 A CA 1.460 53.482 52.037 -0.025 0.000 0.624 52 A CB -0.715 18.270 19.000 -0.025 0.000 0.822 52 A HN 0.195 nan 8.150 nan 0.000 0.444 53 I N -0.318 120.245 120.570 -0.012 0.000 2.264 53 I HA -0.311 3.859 4.170 0.000 0.000 0.248 53 I C 2.946 179.059 176.117 -0.007 0.000 1.111 53 I CA 1.019 62.314 61.300 -0.008 0.000 1.382 53 I CB -0.398 37.598 38.000 -0.007 0.000 1.060 53 I HN 0.397 nan 8.210 nan 0.000 0.418 54 A N 1.072 123.886 122.820 -0.009 0.000 1.877 54 A HA -0.192 4.128 4.320 0.000 0.000 0.216 54 A C 2.421 180.001 177.584 -0.007 0.000 1.186 54 A CA 1.367 53.399 52.037 -0.007 0.000 0.620 54 A CB -0.543 18.452 19.000 -0.009 0.000 0.822 54 A HN 0.295 nan 8.150 nan 0.000 0.443 55 R N -0.404 120.090 120.500 -0.009 0.000 2.080 55 R HA -0.137 4.203 4.340 0.000 0.000 0.236 55 R C 2.092 178.390 176.300 -0.003 0.000 1.137 55 R CA 1.789 57.885 56.100 -0.007 0.000 0.943 55 R CB -0.740 29.553 30.300 -0.011 0.000 0.846 55 R HN 0.578 nan 8.270 nan 0.000 0.431 56 I N 1.218 121.786 120.570 -0.003 0.000 2.118 56 I HA -0.337 3.833 4.170 0.000 0.000 0.241 56 I C 2.394 178.511 176.117 0.000 0.000 1.070 56 I CA 1.612 62.912 61.300 0.000 0.000 1.327 56 I CB -0.379 37.621 38.000 -0.000 0.000 1.034 56 I HN 0.199 nan 8.210 nan 0.000 0.405 57 K N 0.181 120.581 120.400 -0.001 0.000 2.103 57 K HA -0.160 4.160 4.320 0.000 0.000 0.207 57 K C 2.111 178.711 176.600 -0.000 0.000 1.048 57 K CA 1.979 58.266 56.287 -0.001 0.000 0.930 57 K CB -0.319 32.180 32.500 -0.002 0.000 0.716 57 K HN 0.368 nan 8.250 nan 0.000 0.444 58 T N 1.792 116.345 114.554 -0.001 0.000 2.708 58 T HA -0.099 4.251 4.350 0.000 0.000 0.266 58 T C 1.837 176.538 174.700 0.002 0.000 1.037 58 T CA 1.008 63.109 62.100 0.000 0.000 1.146 58 T CB -0.066 68.802 68.868 -0.000 0.000 0.865 58 T HN 0.058 nan 8.240 nan 0.000 0.435 59 I N 1.768 122.340 120.570 0.003 0.000 2.252 59 I HA -0.125 4.045 4.170 0.000 0.000 0.245 59 I C 2.546 178.665 176.117 0.004 0.000 1.102 59 I CA 1.313 62.616 61.300 0.004 0.000 1.385 59 I CB -1.470 36.534 38.000 0.006 0.000 1.064 59 I HN 0.387 nan 8.210 nan 0.000 0.414 60 Q N 0.637 120.439 119.800 0.003 0.000 2.152 60 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 60 Q C 2.310 178.311 176.000 0.002 0.000 0.985 60 Q CA 1.706 57.510 55.803 0.002 0.000 0.863 60 Q CB -0.471 28.268 28.738 0.002 0.000 0.904 60 Q HN 0.641 nan 8.270 nan 0.000 0.422 61 G N 1.242 110.043 108.800 0.002 0.000 2.394 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 61 G C 1.121 176.022 174.900 0.002 0.000 1.176 61 G CA 0.584 45.684 45.100 0.001 0.000 0.786 61 G HN 0.320 nan 8.290 nan 0.000 0.533 62 E N 0.602 120.803 120.200 0.002 0.000 2.058 62 E HA -0.132 4.218 4.350 0.000 0.000 0.194 62 E C 2.343 178.945 176.600 0.003 0.000 0.997 62 E CA 1.098 57.499 56.400 0.003 0.000 0.801 62 E CB -0.087 29.615 29.700 0.004 0.000 0.746 62 E HN 0.353 nan 8.360 nan 0.000 0.450 63 E N -0.547 119.655 120.200 0.003 0.000 2.274 63 E HA -0.058 4.292 4.350 0.000 0.000 0.194 63 E C 1.401 178.002 176.600 0.002 0.000 0.996 63 E CA 0.882 57.283 56.400 0.003 0.000 0.840 63 E CB 0.329 30.031 29.700 0.004 0.000 0.772 63 E HN 0.454 nan 8.360 nan 0.000 0.491 64 G N 1.420 110.221 108.800 0.002 0.000 2.144 64 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 64 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 64 G C -0.331 174.570 174.900 0.002 0.000 0.988 64 G CA 0.096 45.197 45.100 0.002 0.000 0.659 64 G HN 0.328 nan 8.290 nan 0.000 0.522 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