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 1q7y_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 0.000 174.571 174.700 -0.214 0.000 1.109 1 T CA 0.000 61.959 62.100 -0.236 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 2 V N 2.113 121.992 119.914 -0.058 0.000 2.794 2 V HA 0.130 4.250 4.120 0.000 0.000 0.260 2 V C 1.156 177.278 176.094 0.048 0.000 1.103 2 V CA 1.701 64.015 62.300 0.024 0.000 1.125 2 V CB -0.791 31.043 31.823 0.018 0.000 0.702 2 V HN 0.516 nan 8.190 nan 0.000 0.494 3 L N 0.370 121.571 121.223 -0.036 0.000 2.388 3 L HA 0.565 4.905 4.340 0.000 0.000 0.267 3 L C -0.388 176.445 176.870 -0.062 0.000 0.995 3 L CA -0.610 54.235 54.840 0.008 0.000 0.864 3 L CB 0.817 42.875 42.059 -0.001 0.000 1.216 3 L HN 0.192 nan 8.230 nan 0.000 0.430 4 H N 2.049 121.119 119.070 -0.000 0.000 2.546 4 H HA 0.315 4.871 4.556 -0.000 0.000 0.365 4 H C 1.234 176.562 175.328 -0.000 0.000 1.220 4 H CA -0.249 55.799 56.048 -0.000 0.000 1.386 4 H CB 1.104 30.866 29.762 -0.000 0.000 1.510 4 H HN 0.364 nan 8.280 nan 0.000 0.591 5 V N 0.858 120.843 119.914 0.119 0.000 2.407 5 V HA -0.256 3.864 4.120 0.000 0.000 0.248 5 V C 2.048 178.177 176.094 0.058 0.000 1.055 5 V CA 1.755 64.093 62.300 0.063 0.000 1.049 5 V CB -0.543 31.307 31.823 0.045 0.000 0.662 5 V HN 0.705 nan 8.190 nan 0.000 0.455 6 Q N 0.114 119.956 119.800 0.069 0.000 1.975 6 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 6 Q C 2.320 178.341 176.000 0.034 0.000 0.990 6 Q CA 2.128 57.954 55.803 0.038 0.000 0.845 6 Q CB -0.339 28.412 28.738 0.021 0.000 0.913 6 Q HN 0.721 nan 8.270 nan 0.000 0.420 7 E N 0.612 120.840 120.200 0.046 0.000 2.136 7 E HA -0.238 4.112 4.350 0.000 0.000 0.202 7 E C 2.002 178.622 176.600 0.033 0.000 1.019 7 E CA 1.305 57.728 56.400 0.039 0.000 0.819 7 E CB -0.410 29.327 29.700 0.061 0.000 0.739 7 E HN 0.428 nan 8.360 nan 0.000 0.458 8 I N 0.481 121.074 120.570 0.038 0.000 2.361 8 I HA -0.226 3.944 4.170 0.000 0.000 0.251 8 I C 2.339 178.467 176.117 0.018 0.000 1.133 8 I CA 1.121 62.437 61.300 0.025 0.000 1.413 8 I CB -0.176 37.837 38.000 0.023 0.000 1.073 8 I HN -0.007 nan 8.210 nan 0.000 0.424 9 R N 0.264 120.775 120.500 0.018 0.000 2.276 9 R HA -0.030 4.310 4.340 0.000 0.000 0.196 9 R C 0.823 177.130 176.300 0.010 0.000 0.961 9 R CA 0.447 56.554 56.100 0.013 0.000 1.024 9 R CB 0.046 30.353 30.300 0.013 0.000 0.940 9 R HN 0.222 nan 8.270 nan 0.000 0.480 10 D N -0.101 120.306 120.400 0.012 0.000 2.328 10 D HA 0.055 4.695 4.640 0.000 0.000 0.226 10 D C 0.264 176.569 176.300 0.008 0.000 1.066 10 D CA 0.572 54.577 54.000 0.008 0.000 0.861 10 D CB 0.299 41.103 40.800 0.008 0.000 0.912 10 D HN 0.157 nan 8.370 nan 0.000 0.521 11 M N -0.516 119.089 119.600 0.009 0.000 2.471 11 M HA 0.186 4.666 4.480 0.000 0.000 0.309 11 M C 0.558 176.861 176.300 0.006 0.000 1.186 11 M CA -0.225 55.080 55.300 0.008 0.000 1.008 11 M CB 1.831 34.437 32.600 0.009 0.000 1.551 11 M HN -0.282 nan 8.290 nan 0.000 0.477 12 T N 0.668 115.225 114.554 0.005 0.000 2.875 12 T HA 0.293 4.643 4.350 0.000 0.000 0.284 12 T C -1.947 172.756 174.700 0.004 0.000 0.995 12 T CA -2.063 60.039 62.100 0.004 0.000 1.060 12 T CB 1.167 70.037 68.868 0.003 0.000 0.967 12 T HN 0.334 nan 8.240 nan 0.000 0.476 13 P HA -0.219 nan 4.420 nan 0.000 0.222 13 P C 1.095 178.397 177.300 0.003 0.000 1.155 13 P CA 1.789 64.891 63.100 0.003 0.000 0.890 13 P CB 0.066 31.767 31.700 0.003 0.000 0.790 14 A N -0.888 121.934 122.820 0.003 0.000 2.066 14 A HA -0.183 4.137 4.320 0.000 0.000 0.218 14 A C 2.072 179.658 177.584 0.003 0.000 1.157 14 A CA 1.366 53.404 52.037 0.003 0.000 0.670 14 A CB -0.893 18.108 19.000 0.002 0.000 0.804 14 A HN 0.224 nan 8.150 nan 0.000 0.453 15 E N -0.435 119.767 120.200 0.004 0.000 2.152 15 E HA -0.119 4.231 4.350 0.000 0.000 0.192 15 E C 2.243 178.846 176.600 0.005 0.000 0.983 15 E CA 0.689 57.092 56.400 0.005 0.000 0.818 15 E CB -0.094 29.609 29.700 0.005 0.000 0.758 15 E HN 0.545 nan 8.360 nan 0.000 0.467 16 R N 0.977 121.480 120.500 0.005 0.000 2.075 16 R HA -0.105 4.235 4.340 0.000 0.000 0.232 16 R C 2.176 178.478 176.300 0.003 0.000 1.126 16 R CA 1.228 57.331 56.100 0.005 0.000 0.963 16 R CB -0.073 30.229 30.300 0.005 0.000 0.858 16 R HN 0.188 nan 8.270 nan 0.000 0.435 17 E N 0.294 120.496 120.200 0.003 0.000 2.150 17 E HA -0.150 4.200 4.350 0.000 0.000 0.193 17 E C 1.966 178.568 176.600 0.002 0.000 0.985 17 E CA 1.073 57.475 56.400 0.002 0.000 0.814 17 E CB -0.034 29.667 29.700 0.002 0.000 0.752 17 E HN 0.358 nan 8.360 nan 0.000 0.466 18 A N 1.395 124.216 122.820 0.003 0.000 1.929 18 A HA -0.181 4.138 4.320 0.000 0.000 0.216 18 A C 2.064 179.649 177.584 0.003 0.000 1.176 18 A CA 1.415 53.454 52.037 0.003 0.000 0.628 18 A CB -0.230 18.772 19.000 0.003 0.000 0.816 18 A HN 0.091 nan 8.150 nan 0.000 0.444 19 E N -0.215 119.987 120.200 0.004 0.000 2.106 19 E HA -0.128 4.222 4.350 0.000 0.000 0.192 19 E C 1.713 178.315 176.600 0.003 0.000 0.984 19 E CA 0.949 57.352 56.400 0.004 0.000 0.806 19 E CB -0.386 29.317 29.700 0.006 0.000 0.750 19 E HN 0.376 nan 8.360 nan 0.000 0.458 20 L N 1.123 122.348 121.223 0.002 0.000 1.961 20 L HA -0.155 4.185 4.340 0.000 0.000 0.210 20 L C 1.700 178.570 176.870 0.000 0.000 1.072 20 L CA 2.264 57.105 54.840 0.001 0.000 0.749 20 L CB -0.898 41.161 42.059 0.001 0.000 0.889 20 L HN 0.125 nan 8.230 nan 0.000 0.432 21 D N -0.376 120.024 120.400 0.001 0.000 2.239 21 D HA -0.220 4.420 4.640 0.000 0.000 0.202 21 D C 1.659 177.959 176.300 0.000 0.000 0.993 21 D CA 1.450 55.451 54.000 0.000 0.000 0.874 21 D CB -0.036 40.765 40.800 0.001 0.000 0.922 21 D HN 0.507 nan 8.370 nan 0.000 0.464 22 D N 0.140 120.541 120.400 0.001 0.000 2.123 22 D HA -0.034 4.606 4.640 0.000 0.000 0.200 22 D C 2.455 178.755 176.300 0.000 0.000 0.976 22 D CA 0.274 54.274 54.000 0.001 0.000 0.831 22 D CB -0.011 40.790 40.800 0.002 0.000 0.974 22 D HN 0.243 nan 8.370 nan 0.000 0.469 23 L N 0.756 121.979 121.223 -0.000 0.000 2.056 23 L HA -0.133 4.207 4.340 0.000 0.000 0.207 23 L C 2.488 179.357 176.870 -0.002 0.000 1.078 23 L CA 0.992 55.831 54.840 -0.001 0.000 0.749 23 L CB -0.211 41.846 42.059 -0.002 0.000 0.901 23 L HN -0.059 nan 8.230 nan 0.000 0.433 24 K N -0.457 119.942 120.400 -0.002 0.000 2.032 24 K HA -0.163 4.157 4.320 0.000 0.000 0.209 24 K C 2.080 178.680 176.600 -0.001 0.000 1.048 24 K CA 1.957 58.243 56.287 -0.002 0.000 0.927 24 K CB -0.337 32.162 32.500 -0.001 0.000 0.712 24 K HN 0.254 nan 8.250 nan 0.000 0.441 25 T N 0.949 115.503 114.554 -0.001 0.000 2.788 25 T HA -0.159 4.191 4.350 0.000 0.000 0.268 25 T C 1.729 176.428 174.700 -0.001 0.000 1.044 25 T CA 1.229 63.328 62.100 -0.001 0.000 1.139 25 T CB -0.069 68.799 68.868 -0.000 0.000 0.867 25 T HN 0.350 nan 8.240 nan 0.000 0.454 26 E N 0.253 120.453 120.200 -0.001 0.000 2.072 26 E HA -0.115 4.235 4.350 0.000 0.000 0.191 26 E C 2.147 178.746 176.600 -0.002 0.000 0.985 26 E CA 0.729 57.129 56.400 -0.001 0.000 0.801 26 E CB -0.130 29.569 29.700 -0.001 0.000 0.750 26 E HN 0.260 nan 8.360 nan 0.000 0.452 27 L N 0.978 122.199 121.223 -0.002 0.000 1.970 27 L HA -0.193 4.147 4.340 0.000 0.000 0.212 27 L C 2.401 179.269 176.870 -0.002 0.000 1.071 27 L CA 1.602 56.440 54.840 -0.003 0.000 0.751 27 L CB -0.826 41.231 42.059 -0.003 0.000 0.889 27 L HN 0.266 nan 8.230 nan 0.000 0.432 28 L N 0.168 121.390 121.223 -0.002 0.000 2.043 28 L HA -0.272 4.068 4.340 0.000 0.000 0.212 28 L C 2.183 179.052 176.870 -0.001 0.000 1.075 28 L CA 1.939 56.778 54.840 -0.002 0.000 0.752 28 L CB -0.920 41.139 42.059 -0.001 0.000 0.891 28 L HN 0.442 nan 8.230 nan 0.000 0.432 29 N N -0.395 118.305 118.700 -0.001 0.000 2.396 29 N HA -0.058 4.682 4.740 0.000 0.000 0.180 29 N C 1.753 177.263 175.510 -0.001 0.000 1.028 29 N CA 1.157 54.206 53.050 -0.001 0.000 0.893 29 N CB -0.233 38.254 38.487 -0.001 0.000 0.967 29 N HN 0.540 nan 8.380 nan 0.000 0.440 30 A N 1.589 124.408 122.820 -0.002 0.000 1.872 30 A HA -0.047 4.273 4.320 0.000 0.000 0.214 30 A C 2.247 179.830 177.584 -0.002 0.000 1.187 30 A CA 0.871 52.907 52.037 -0.002 0.000 0.614 30 A CB -0.289 18.709 19.000 -0.003 0.000 0.826 30 A HN 0.179 nan 8.150 nan 0.000 0.442 31 R N -0.392 120.107 120.500 -0.002 0.000 2.115 31 R HA -0.017 4.324 4.340 0.000 0.000 0.230 31 R C 2.414 178.714 176.300 -0.001 0.000 1.111 31 R CA 1.061 57.160 56.100 -0.002 0.000 0.976 31 R CB -0.409 29.890 30.300 -0.002 0.000 0.870 31 R HN 0.505 nan 8.270 nan 0.000 0.445 32 A N 0.756 123.575 122.820 -0.001 0.000 1.873 32 A HA -0.096 4.224 4.320 0.000 0.000 0.215 32 A C 2.321 179.904 177.584 -0.001 0.000 1.186 32 A CA 1.219 53.256 52.037 -0.001 0.000 0.616 32 A CB -0.509 18.490 19.000 -0.001 0.000 0.823 32 A HN 0.106 nan 8.150 nan 0.000 0.442 33 V N 0.139 120.052 119.914 -0.001 0.000 2.490 33 V HA -0.301 3.819 4.120 0.000 0.000 0.250 33 V C 2.676 178.770 176.094 -0.001 0.000 1.061 33 V CA 2.328 64.628 62.300 -0.001 0.000 1.064 33 V CB -0.703 31.119 31.823 -0.001 0.000 0.670 33 V HN 0.784 nan 8.190 nan 0.000 0.461 34 Q N -0.143 119.656 119.800 -0.001 0.000 2.096 34 Q HA -0.093 4.247 4.340 0.000 0.000 0.197 34 Q C 2.247 178.246 176.000 -0.001 0.000 0.964 34 Q CA 1.378 57.180 55.803 -0.001 0.000 0.838 34 Q CB -0.250 28.487 28.738 -0.002 0.000 0.906 34 Q HN 0.596 nan 8.270 nan 0.000 0.444 35 A N 0.475 123.295 122.820 -0.001 0.000 2.076 35 A HA -0.054 4.266 4.320 0.000 0.000 0.220 35 A C 1.806 179.390 177.584 -0.001 0.000 1.160 35 A CA 1.484 53.520 52.037 -0.001 0.000 0.653 35 A CB -0.485 18.514 19.000 -0.001 0.000 0.801 35 A HN 0.457 nan 8.150 nan 0.000 0.455 36 A N -1.444 121.375 122.820 -0.001 0.000 2.507 36 A HA 0.470 4.790 4.320 0.000 0.000 0.270 36 A C 1.518 179.101 177.584 -0.001 0.000 1.318 36 A CA 0.774 52.810 52.037 -0.001 0.000 0.924 36 A CB -1.152 17.848 19.000 -0.001 0.000 1.061 36 A HN 1.749 nan 8.150 nan 0.000 0.516 37 G N -0.473 108.327 108.800 -0.001 0.000 2.296 37 G HA2 -0.131 3.829 3.960 0.000 0.000 0.282 37 G HA3 -0.131 3.829 3.960 0.000 0.000 0.282 37 G C 0.700 175.599 174.900 -0.001 0.000 1.014 37 G CA 0.358 45.458 45.100 -0.001 0.000 0.812 37 G HN 1.448 nan 8.290 nan 0.000 0.508 38 G N -0.865 107.935 108.800 -0.001 0.000 2.334 38 G HA2 0.605 4.565 3.960 0.000 0.000 0.261 38 G HA3 0.605 4.565 3.960 0.000 0.000 0.261 38 G C 1.029 175.929 174.900 -0.001 0.000 1.257 38 G CA 0.440 45.540 45.100 -0.001 0.000 0.935 38 G HN 1.282 nan 8.290 nan 0.000 0.480 39 A N 4.819 127.639 122.820 -0.001 0.000 2.123 39 A HA 0.189 4.509 4.320 0.000 0.000 0.214 39 A C 0.258 177.842 177.584 -0.001 0.000 1.152 39 A CA 0.426 52.462 52.037 -0.001 0.000 0.728 39 A CB -0.374 18.625 19.000 -0.000 0.000 0.814 39 A HN 0.557 nan 8.150 nan 0.000 0.464 40 P HA -0.057 nan 4.420 nan 0.000 0.278 40 P C -0.174 177.125 177.300 -0.001 0.000 1.366 40 P CA 0.286 63.386 63.100 -0.000 0.000 0.750 40 P CB -0.570 31.130 31.700 -0.000 0.000 1.271 41 E N 1.011 121.211 120.200 -0.001 0.000 2.416 41 E HA 0.167 4.517 4.350 0.000 0.000 0.254 41 E C 0.457 177.056 176.600 -0.001 0.000 1.241 41 E CA -0.015 56.384 56.400 -0.001 0.000 0.969 41 E CB 0.199 29.898 29.700 -0.002 0.000 0.999 41 E HN 0.101 nan 8.360 nan 0.000 0.481 42 N N 0.863 119.562 118.700 -0.002 0.000 2.658 42 N HA 0.084 4.824 4.740 0.000 0.000 0.238 42 N C -2.412 173.096 175.510 -0.003 0.000 1.495 42 N CA -0.485 52.564 53.050 -0.002 0.000 0.883 42 N CB 0.958 39.444 38.487 -0.002 0.000 1.463 42 N HN 0.200 nan 8.380 nan 0.000 0.531 43 P HA -0.244 nan 4.420 nan 0.000 0.228 43 P C 1.545 178.842 177.300 -0.006 0.000 1.153 43 P CA 1.869 64.967 63.100 -0.004 0.000 0.897 43 P CB 0.114 31.812 31.700 -0.004 0.000 0.782 44 G N -1.450 107.347 108.800 -0.006 0.000 2.501 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 44 G C 1.650 176.544 174.900 -0.010 0.000 1.114 44 G CA 0.581 45.677 45.100 -0.008 0.000 0.757 44 G HN 0.303 nan 8.290 nan 0.000 0.559 45 R N -0.732 119.763 120.500 -0.008 0.000 2.128 45 R HA 0.280 4.620 4.340 0.000 0.000 0.211 45 R C 2.387 178.682 176.300 -0.009 0.000 1.067 45 R CA 0.267 56.362 56.100 -0.009 0.000 1.010 45 R CB -0.244 30.052 30.300 -0.006 0.000 0.922 45 R HN 0.428 nan 8.270 nan 0.000 0.457 46 I N 1.492 122.057 120.570 -0.007 0.000 2.567 46 I HA -0.275 3.895 4.170 0.000 0.000 0.257 46 I C 2.205 178.317 176.117 -0.008 0.000 1.184 46 I CA 1.428 62.724 61.300 -0.006 0.000 1.451 46 I CB 0.042 38.038 38.000 -0.005 0.000 1.089 46 I HN 0.066 nan 8.210 nan 0.000 0.441 47 K N 0.355 120.749 120.400 -0.009 0.000 2.098 47 K HA -0.141 4.179 4.320 0.000 0.000 0.203 47 K C 1.928 178.519 176.600 -0.014 0.000 1.051 47 K CA 0.820 57.100 56.287 -0.011 0.000 0.957 47 K CB 0.030 32.524 32.500 -0.010 0.000 0.738 47 K HN 0.163 nan 8.250 nan 0.000 0.447 48 E N 1.380 121.570 120.200 -0.017 0.000 2.118 48 E HA -0.171 4.179 4.350 0.000 0.000 0.195 48 E C 2.032 178.619 176.600 -0.021 0.000 0.992 48 E CA 0.843 57.230 56.400 -0.023 0.000 0.804 48 E CB -0.234 29.451 29.700 -0.025 0.000 0.741 48 E HN 0.352 nan 8.360 nan 0.000 0.458 49 L N 0.283 121.497 121.223 -0.015 0.000 2.079 49 L HA -0.213 4.127 4.340 0.000 0.000 0.210 49 L C 2.589 179.453 176.870 -0.011 0.000 1.081 49 L CA 1.298 56.131 54.840 -0.012 0.000 0.752 49 L CB -0.196 41.858 42.059 -0.008 0.000 0.896 49 L HN 0.091 nan 8.230 nan 0.000 0.433 50 R N -0.212 120.282 120.500 -0.011 0.000 2.066 50 R HA -0.131 4.209 4.340 0.000 0.000 0.232 50 R C 2.319 178.611 176.300 -0.012 0.000 1.131 50 R CA 1.149 57.243 56.100 -0.010 0.000 0.955 50 R CB -0.219 30.076 30.300 -0.009 0.000 0.851 50 R HN 0.307 nan 8.270 nan 0.000 0.432 51 K N 0.581 120.971 120.400 -0.016 0.000 2.057 51 K HA -0.080 4.240 4.320 0.000 0.000 0.207 51 K C 2.237 178.824 176.600 -0.021 0.000 1.049 51 K CA 1.313 57.588 56.287 -0.019 0.000 0.931 51 K CB -0.184 32.301 32.500 -0.025 0.000 0.714 51 K HN 0.136 nan 8.250 nan 0.000 0.440 52 A N 1.856 124.662 122.820 -0.023 0.000 1.865 52 A HA -0.194 4.126 4.320 0.000 0.000 0.217 52 A C 2.143 179.719 177.584 -0.014 0.000 1.191 52 A CA 1.527 53.551 52.037 -0.022 0.000 0.623 52 A CB -0.760 18.227 19.000 -0.021 0.000 0.826 52 A HN 0.199 nan 8.150 nan 0.000 0.444 53 I N -0.245 120.318 120.570 -0.011 0.000 2.264 53 I HA -0.322 3.848 4.170 0.000 0.000 0.248 53 I C 2.920 179.033 176.117 -0.007 0.000 1.111 53 I CA 1.164 62.460 61.300 -0.007 0.000 1.382 53 I CB -0.430 37.567 38.000 -0.006 0.000 1.060 53 I HN 0.388 nan 8.210 nan 0.000 0.418 54 A N 0.952 123.767 122.820 -0.008 0.000 1.930 54 A HA -0.165 4.155 4.320 0.000 0.000 0.217 54 A C 2.408 179.988 177.584 -0.007 0.000 1.175 54 A CA 1.206 53.239 52.037 -0.007 0.000 0.627 54 A CB -0.454 18.541 19.000 -0.008 0.000 0.815 54 A HN 0.330 nan 8.150 nan 0.000 0.443 55 R N -0.325 120.169 120.500 -0.009 0.000 2.070 55 R HA -0.055 4.285 4.340 0.000 0.000 0.233 55 R C 2.028 178.327 176.300 -0.003 0.000 1.137 55 R CA 1.632 57.728 56.100 -0.007 0.000 0.945 55 R CB -0.640 29.654 30.300 -0.011 0.000 0.845 55 R HN 0.531 nan 8.270 nan 0.000 0.430 56 I N 1.344 121.912 120.570 -0.003 0.000 2.194 56 I HA -0.342 3.828 4.170 0.000 0.000 0.246 56 I C 2.329 178.447 176.117 0.000 0.000 1.093 56 I CA 1.623 62.923 61.300 0.000 0.000 1.355 56 I CB -0.341 37.659 38.000 0.000 0.000 1.046 56 I HN 0.211 nan 8.210 nan 0.000 0.413 57 K N 0.193 120.592 120.400 -0.001 0.000 2.025 57 K HA -0.126 4.194 4.320 0.000 0.000 0.207 57 K C 2.126 178.725 176.600 -0.000 0.000 1.049 57 K CA 1.926 58.212 56.287 -0.001 0.000 0.933 57 K CB -0.352 32.147 32.500 -0.002 0.000 0.714 57 K HN 0.321 nan 8.250 nan 0.000 0.438 58 T N 2.297 116.850 114.554 -0.001 0.000 2.635 58 T HA -0.158 4.192 4.350 0.000 0.000 0.267 58 T C 1.857 176.558 174.700 0.001 0.000 1.040 58 T CA 1.372 63.472 62.100 -0.000 0.000 1.156 58 T CB -0.187 68.680 68.868 -0.001 0.000 0.863 58 T HN 0.079 nan 8.240 nan 0.000 0.430 59 I N 1.658 122.229 120.570 0.003 0.000 2.286 59 I HA -0.154 4.016 4.170 0.000 0.000 0.248 59 I C 2.548 178.667 176.117 0.003 0.000 1.115 59 I CA 1.313 62.615 61.300 0.004 0.000 1.392 59 I CB -1.422 36.582 38.000 0.006 0.000 1.065 59 I HN 0.421 nan 8.210 nan 0.000 0.418 60 Q N 0.753 120.554 119.800 0.003 0.000 2.096 60 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 60 Q C 2.378 178.380 176.000 0.002 0.000 0.982 60 Q CA 1.819 57.623 55.803 0.002 0.000 0.850 60 Q CB -0.477 28.262 28.738 0.002 0.000 0.901 60 Q HN 0.634 nan 8.270 nan 0.000 0.422 61 G N 1.070 109.871 108.800 0.002 0.000 2.404 61 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 61 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 61 G C 1.124 176.025 174.900 0.002 0.000 1.174 61 G CA 0.692 45.793 45.100 0.001 0.000 0.780 61 G HN 0.311 nan 8.290 nan 0.000 0.537 62 E N 0.569 120.770 120.200 0.002 0.000 2.033 62 E HA -0.160 4.190 4.350 0.000 0.000 0.199 62 E C 2.433 179.035 176.600 0.003 0.000 1.011 62 E CA 1.253 57.654 56.400 0.003 0.000 0.815 62 E CB -0.145 29.557 29.700 0.003 0.000 0.755 62 E HN 0.372 nan 8.360 nan 0.000 0.451 63 E N -0.740 119.462 120.200 0.003 0.000 2.204 63 E HA -0.100 4.250 4.350 0.000 0.000 0.194 63 E C 1.512 178.113 176.600 0.002 0.000 0.989 63 E CA 1.017 57.419 56.400 0.003 0.000 0.824 63 E CB 0.135 29.837 29.700 0.004 0.000 0.756 63 E HN 0.494 nan 8.360 nan 0.000 0.477 64 G N 1.087 109.888 108.800 0.002 0.000 2.168 64 G HA2 -0.171 3.789 3.960 0.000 0.000 0.197 64 G HA3 -0.171 3.789 3.960 0.000 0.000 0.197 64 G C -0.330 174.571 174.900 0.002 0.000 0.997 64 G CA 0.007 45.108 45.100 0.002 0.000 0.658 64 G HN 0.311 nan 8.290 nan 0.000 0.513 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