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 1yjw_1_V 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 0.000 174.527 174.700 -0.288 0.000 1.109 1 T CA 0.000 61.899 62.100 -0.335 0.000 1.349 1 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 2 V N 1.779 121.651 119.914 -0.070 0.000 2.495 2 V HA -0.018 4.102 4.120 0.000 0.000 0.260 2 V C 1.308 177.431 176.094 0.048 0.000 1.097 2 V CA 2.179 64.493 62.300 0.023 0.000 1.105 2 V CB -0.766 31.064 31.823 0.011 0.000 0.678 2 V HN 0.562 nan 8.190 nan 0.000 0.469 3 L N 0.119 121.316 121.223 -0.043 0.000 2.366 3 L HA 0.541 4.881 4.340 0.000 0.000 0.266 3 L C -0.356 176.477 176.870 -0.062 0.000 1.010 3 L CA -0.598 54.244 54.840 0.004 0.000 0.879 3 L CB 0.722 42.776 42.059 -0.007 0.000 1.228 3 L HN 0.207 nan 8.230 nan 0.000 0.439 4 H N 1.888 120.958 119.070 -0.000 0.000 2.546 4 H HA 0.314 4.870 4.556 -0.000 0.000 0.365 4 H C 1.298 176.626 175.328 -0.000 0.000 1.220 4 H CA -0.125 55.922 56.048 -0.000 0.000 1.386 4 H CB 1.071 30.833 29.762 -0.000 0.000 1.510 4 H HN 0.365 nan 8.280 nan 0.000 0.591 5 V N 0.762 120.746 119.914 0.117 0.000 2.343 5 V HA -0.274 3.846 4.120 0.000 0.000 0.247 5 V C 2.102 178.231 176.094 0.059 0.000 1.051 5 V CA 1.775 64.112 62.300 0.063 0.000 1.036 5 V CB -0.585 31.264 31.823 0.044 0.000 0.654 5 V HN 0.707 nan 8.190 nan 0.000 0.451 6 Q N 0.214 120.056 119.800 0.070 0.000 1.985 6 Q HA -0.284 4.056 4.340 0.000 0.000 0.207 6 Q C 2.328 178.349 176.000 0.036 0.000 0.996 6 Q CA 2.249 58.076 55.803 0.039 0.000 0.851 6 Q CB -0.365 28.386 28.738 0.022 0.000 0.921 6 Q HN 0.732 nan 8.270 nan 0.000 0.418 7 E N 0.408 120.637 120.200 0.049 0.000 2.147 7 E HA -0.231 4.119 4.350 0.000 0.000 0.199 7 E C 1.955 178.575 176.600 0.033 0.000 1.005 7 E CA 1.230 57.655 56.400 0.041 0.000 0.810 7 E CB -0.349 29.389 29.700 0.064 0.000 0.736 7 E HN 0.444 nan 8.360 nan 0.000 0.460 8 I N 0.400 120.992 120.570 0.037 0.000 2.353 8 I HA -0.189 3.981 4.170 0.000 0.000 0.248 8 I C 2.459 178.586 176.117 0.018 0.000 1.119 8 I CA 0.911 62.225 61.300 0.024 0.000 1.417 8 I CB -0.161 37.852 38.000 0.022 0.000 1.078 8 I HN -0.018 nan 8.210 nan 0.000 0.421 9 R N 0.548 121.059 120.500 0.019 0.000 2.193 9 R HA -0.093 4.247 4.340 0.000 0.000 0.213 9 R C 1.643 177.950 176.300 0.011 0.000 1.055 9 R CA 0.860 56.968 56.100 0.013 0.000 0.995 9 R CB -0.083 30.225 30.300 0.013 0.000 0.893 9 R HN 0.324 nan 8.270 nan 0.000 0.459 10 D N 0.499 120.906 120.400 0.012 0.000 2.149 10 D HA -0.084 4.556 4.640 0.000 0.000 0.201 10 D C 0.873 177.178 176.300 0.008 0.000 0.972 10 D CA 0.846 54.851 54.000 0.008 0.000 0.835 10 D CB 0.022 40.826 40.800 0.008 0.000 0.966 10 D HN 0.141 nan 8.370 nan 0.000 0.476 11 M N 0.405 120.011 119.600 0.009 0.000 2.233 11 M HA -0.056 4.424 4.480 0.000 0.000 0.307 11 M C 0.924 177.227 176.300 0.006 0.000 1.026 11 M CA 0.735 56.040 55.300 0.008 0.000 1.109 11 M CB 0.319 32.925 32.600 0.009 0.000 1.463 11 M HN -0.152 nan 8.290 nan 0.000 0.436 12 T N 0.733 115.290 114.554 0.005 0.000 2.918 12 T HA 0.253 4.603 4.350 0.000 0.000 0.283 12 T C -1.837 172.865 174.700 0.004 0.000 1.001 12 T CA -1.964 60.138 62.100 0.004 0.000 1.041 12 T CB 1.114 69.984 68.868 0.003 0.000 1.028 12 T HN 0.372 nan 8.240 nan 0.000 0.511 13 P HA -0.056 nan 4.420 nan 0.000 0.218 13 P C 0.732 178.034 177.300 0.003 0.000 1.146 13 P CA 0.923 64.025 63.100 0.003 0.000 0.820 13 P CB 0.113 31.814 31.700 0.003 0.000 0.778 14 A N -0.837 121.984 122.820 0.003 0.000 2.081 14 A HA -0.063 4.257 4.320 0.000 0.000 0.214 14 A C 1.978 179.564 177.584 0.003 0.000 1.158 14 A CA 0.852 52.890 52.037 0.003 0.000 0.724 14 A CB -0.591 18.410 19.000 0.002 0.000 0.826 14 A HN 0.148 nan 8.150 nan 0.000 0.463 15 E N -0.232 119.970 120.200 0.004 0.000 2.230 15 E HA -0.055 4.295 4.350 0.000 0.000 0.192 15 E C 2.137 178.740 176.600 0.005 0.000 0.987 15 E CA 0.343 56.745 56.400 0.004 0.000 0.841 15 E CB -0.047 29.656 29.700 0.005 0.000 0.783 15 E HN 0.481 nan 8.360 nan 0.000 0.481 16 R N 1.123 121.626 120.500 0.005 0.000 2.066 16 R HA -0.101 4.239 4.340 0.000 0.000 0.232 16 R C 2.098 178.400 176.300 0.003 0.000 1.131 16 R CA 1.154 57.257 56.100 0.005 0.000 0.955 16 R CB -0.227 30.075 30.300 0.005 0.000 0.851 16 R HN 0.237 nan 8.270 nan 0.000 0.432 17 E N 0.819 121.021 120.200 0.003 0.000 2.153 17 E HA -0.172 4.178 4.350 0.000 0.000 0.194 17 E C 2.036 178.637 176.600 0.002 0.000 0.988 17 E CA 1.082 57.483 56.400 0.002 0.000 0.811 17 E CB -0.105 29.596 29.700 0.002 0.000 0.746 17 E HN 0.343 nan 8.360 nan 0.000 0.466 18 A N 1.656 124.478 122.820 0.003 0.000 1.858 18 A HA -0.243 4.077 4.320 0.000 0.000 0.216 18 A C 2.129 179.715 177.584 0.003 0.000 1.190 18 A CA 1.716 53.755 52.037 0.003 0.000 0.617 18 A CB -0.446 18.556 19.000 0.003 0.000 0.827 18 A HN 0.127 nan 8.150 nan 0.000 0.443 19 E N -0.470 119.732 120.200 0.004 0.000 2.110 19 E HA -0.158 4.192 4.350 0.000 0.000 0.193 19 E C 1.727 178.329 176.600 0.002 0.000 0.988 19 E CA 1.048 57.450 56.400 0.004 0.000 0.804 19 E CB -0.367 29.337 29.700 0.006 0.000 0.745 19 E HN 0.393 nan 8.360 nan 0.000 0.458 20 L N 0.987 122.211 121.223 0.002 0.000 1.961 20 L HA -0.169 4.171 4.340 0.000 0.000 0.210 20 L C 1.769 178.639 176.870 0.000 0.000 1.072 20 L CA 2.215 57.055 54.840 0.001 0.000 0.749 20 L CB -0.861 41.199 42.059 0.001 0.000 0.889 20 L HN 0.142 nan 8.230 nan 0.000 0.432 21 D N -0.520 119.880 120.400 0.001 0.000 2.182 21 D HA -0.197 4.443 4.640 0.000 0.000 0.201 21 D C 1.688 177.988 176.300 0.000 0.000 0.986 21 D CA 1.362 55.363 54.000 0.000 0.000 0.847 21 D CB 0.014 40.815 40.800 0.001 0.000 0.942 21 D HN 0.492 nan 8.370 nan 0.000 0.467 22 D N 0.508 120.909 120.400 0.001 0.000 2.078 22 D HA -0.092 4.548 4.640 0.000 0.000 0.193 22 D C 2.508 178.809 176.300 0.000 0.000 0.990 22 D CA 0.398 54.398 54.000 0.001 0.000 0.827 22 D CB -0.274 40.527 40.800 0.002 0.000 0.975 22 D HN 0.222 nan 8.370 nan 0.000 0.451 23 L N 1.061 122.284 121.223 0.000 0.000 1.971 23 L HA -0.230 4.110 4.340 0.000 0.000 0.215 23 L C 2.552 179.421 176.870 -0.002 0.000 1.072 23 L CA 1.422 56.261 54.840 -0.001 0.000 0.758 23 L CB -0.427 41.630 42.059 -0.002 0.000 0.889 23 L HN 0.004 nan 8.230 nan 0.000 0.433 24 K N -0.674 119.725 120.400 -0.002 0.000 2.107 24 K HA -0.243 4.077 4.320 0.000 0.000 0.211 24 K C 2.005 178.605 176.600 -0.002 0.000 1.049 24 K CA 2.203 58.489 56.287 -0.002 0.000 0.927 24 K CB -0.498 32.002 32.500 -0.001 0.000 0.714 24 K HN 0.400 nan 8.250 nan 0.000 0.452 25 T N 0.751 115.304 114.554 -0.001 0.000 2.737 25 T HA -0.165 4.185 4.350 0.000 0.000 0.265 25 T C 1.739 176.438 174.700 -0.001 0.000 1.038 25 T CA 1.246 63.345 62.100 -0.001 0.000 1.144 25 T CB -0.139 68.729 68.868 -0.000 0.000 0.866 25 T HN 0.368 nan 8.240 nan 0.000 0.434 26 E N 0.221 120.420 120.200 -0.001 0.000 2.209 26 E HA -0.148 4.202 4.350 0.000 0.000 0.196 26 E C 2.042 178.641 176.600 -0.002 0.000 0.993 26 E CA 0.690 57.090 56.400 -0.001 0.000 0.819 26 E CB -0.095 29.605 29.700 -0.001 0.000 0.745 26 E HN 0.263 nan 8.360 nan 0.000 0.477 27 L N 0.498 121.720 121.223 -0.002 0.000 2.007 27 L HA -0.111 4.229 4.340 0.000 0.000 0.205 27 L C 2.287 179.156 176.870 -0.002 0.000 1.073 27 L CA 1.325 56.163 54.840 -0.003 0.000 0.744 27 L CB -0.794 41.263 42.059 -0.003 0.000 0.898 27 L HN 0.219 nan 8.230 nan 0.000 0.435 28 L N 0.344 121.565 121.223 -0.002 0.000 2.081 28 L HA -0.248 4.092 4.340 0.000 0.000 0.212 28 L C 2.196 179.065 176.870 -0.001 0.000 1.080 28 L CA 1.834 56.673 54.840 -0.002 0.000 0.754 28 L CB -1.043 41.015 42.059 -0.001 0.000 0.893 28 L HN 0.424 nan 8.230 nan 0.000 0.433 29 N N -0.356 118.343 118.700 -0.001 0.000 2.270 29 N HA -0.064 4.676 4.740 0.000 0.000 0.181 29 N C 1.776 177.286 175.510 -0.001 0.000 1.016 29 N CA 1.266 54.316 53.050 -0.001 0.000 0.870 29 N CB -0.241 38.246 38.487 -0.001 0.000 0.979 29 N HN 0.525 nan 8.380 nan 0.000 0.431 30 A N 1.589 124.408 122.820 -0.002 0.000 1.897 30 A HA -0.051 4.269 4.320 0.000 0.000 0.215 30 A C 2.258 179.841 177.584 -0.002 0.000 1.181 30 A CA 0.850 52.886 52.037 -0.002 0.000 0.620 30 A CB -0.304 18.694 19.000 -0.003 0.000 0.821 30 A HN 0.182 nan 8.150 nan 0.000 0.443 31 R N -0.370 120.129 120.500 -0.002 0.000 2.081 31 R HA -0.086 4.254 4.340 0.000 0.000 0.235 31 R C 2.488 178.787 176.300 -0.002 0.000 1.131 31 R CA 1.202 57.300 56.100 -0.002 0.000 0.960 31 R CB -0.484 29.815 30.300 -0.002 0.000 0.856 31 R HN 0.509 nan 8.270 nan 0.000 0.436 32 A N 0.772 123.591 122.820 -0.001 0.000 1.865 32 A HA -0.134 4.186 4.320 0.000 0.000 0.217 32 A C 2.338 179.921 177.584 -0.001 0.000 1.191 32 A CA 1.555 53.591 52.037 -0.001 0.000 0.623 32 A CB -0.673 18.327 19.000 -0.001 0.000 0.826 32 A HN 0.130 nan 8.150 nan 0.000 0.444 33 V N 0.157 120.071 119.914 -0.001 0.000 2.568 33 V HA -0.289 3.831 4.120 0.000 0.000 0.253 33 V C 2.618 178.712 176.094 -0.001 0.000 1.072 33 V CA 2.284 64.583 62.300 -0.001 0.000 1.084 33 V CB -0.737 31.085 31.823 -0.001 0.000 0.676 33 V HN 0.785 nan 8.190 nan 0.000 0.469 34 Q N -0.338 119.461 119.800 -0.001 0.000 2.212 34 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 34 Q C 2.210 178.209 176.000 -0.001 0.000 0.950 34 Q CA 1.085 56.887 55.803 -0.001 0.000 0.863 34 Q CB -0.125 28.612 28.738 -0.002 0.000 0.944 34 Q HN 0.608 nan 8.270 nan 0.000 0.465 35 A N 0.437 123.256 122.820 -0.001 0.000 2.070 35 A HA 0.010 4.330 4.320 0.000 0.000 0.220 35 A C 1.934 179.517 177.584 -0.001 0.000 1.159 35 A CA 1.370 53.406 52.037 -0.001 0.000 0.656 35 A CB -0.399 18.601 19.000 -0.001 0.000 0.800 35 A HN 0.449 nan 8.150 nan 0.000 0.453 36 A N -1.871 120.949 122.820 -0.001 0.000 2.345 36 A HA 0.446 4.766 4.320 0.000 0.000 0.225 36 A C 1.697 179.281 177.584 -0.001 0.000 1.243 36 A CA 1.008 53.044 52.037 -0.001 0.000 0.875 36 A CB -0.839 18.160 19.000 -0.001 0.000 0.929 36 A HN 1.762 nan 8.150 nan 0.000 0.502 37 G N -0.883 107.916 108.800 -0.001 0.000 2.155 37 G HA2 -0.110 3.850 3.960 0.000 0.000 0.257 37 G HA3 -0.110 3.850 3.960 0.000 0.000 0.257 37 G C 0.805 175.704 174.900 -0.001 0.000 0.983 37 G CA 0.335 45.435 45.100 -0.001 0.000 0.676 37 G HN 1.548 nan 8.290 nan 0.000 0.528 38 G N -0.147 108.653 108.800 -0.001 0.000 2.138 38 G HA2 0.501 4.461 3.960 0.000 0.000 0.256 38 G HA3 0.501 4.461 3.960 0.000 0.000 0.256 38 G C 1.185 176.085 174.900 -0.001 0.000 1.141 38 G CA 0.781 45.881 45.100 -0.001 0.000 0.967 38 G HN 1.459 nan 8.290 nan 0.000 0.435 39 A N 5.191 128.011 122.820 -0.001 0.000 2.066 39 A HA 0.112 4.432 4.320 0.000 0.000 0.218 39 A C 0.560 178.143 177.584 -0.001 0.000 1.157 39 A CA 0.848 52.884 52.037 -0.001 0.000 0.670 39 A CB -0.479 18.520 19.000 -0.001 0.000 0.804 39 A HN 0.592 nan 8.150 nan 0.000 0.453 40 P HA -0.062 nan 4.420 nan 0.000 0.261 40 P C -0.032 177.268 177.300 -0.001 0.000 1.297 40 P CA 0.227 63.327 63.100 -0.000 0.000 0.757 40 P CB -0.467 31.233 31.700 -0.000 0.000 1.149 41 E N 1.086 121.285 120.200 -0.001 0.000 2.683 41 E HA 0.089 4.439 4.350 0.000 0.000 0.266 41 E C 0.471 177.070 176.600 -0.001 0.000 1.434 41 E CA 0.135 56.534 56.400 -0.001 0.000 1.137 41 E CB 0.082 29.781 29.700 -0.002 0.000 0.992 41 E HN 0.121 nan 8.360 nan 0.000 0.607 42 N N -0.084 118.615 118.700 -0.002 0.000 2.861 42 N HA 0.067 4.807 4.740 0.000 0.000 0.203 42 N C -2.444 173.064 175.510 -0.003 0.000 1.339 42 N CA -0.325 52.723 53.050 -0.002 0.000 1.208 42 N CB 0.890 39.376 38.487 -0.002 0.000 1.579 42 N HN 0.148 nan 8.380 nan 0.000 0.583 43 P HA -0.219 nan 4.420 nan 0.000 0.224 43 P C 1.480 178.777 177.300 -0.005 0.000 1.154 43 P CA 1.700 64.797 63.100 -0.004 0.000 0.868 43 P CB 0.142 31.840 31.700 -0.004 0.000 0.782 44 G N -1.523 107.273 108.800 -0.006 0.000 2.534 44 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 44 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 44 G C 1.663 176.558 174.900 -0.010 0.000 1.128 44 G CA 0.393 45.488 45.100 -0.007 0.000 0.784 44 G HN 0.275 nan 8.290 nan 0.000 0.542 45 R N -0.410 120.085 120.500 -0.008 0.000 2.175 45 R HA 0.304 4.644 4.340 0.000 0.000 0.202 45 R C 2.242 178.537 176.300 -0.009 0.000 1.018 45 R CA 0.060 56.154 56.100 -0.009 0.000 1.029 45 R CB -0.167 30.129 30.300 -0.007 0.000 0.959 45 R HN 0.348 nan 8.270 nan 0.000 0.480 46 I N 1.305 121.871 120.570 -0.007 0.000 2.567 46 I HA -0.251 3.919 4.170 0.000 0.000 0.257 46 I C 2.080 178.192 176.117 -0.008 0.000 1.184 46 I CA 1.339 62.635 61.300 -0.007 0.000 1.451 46 I CB 0.014 38.011 38.000 -0.005 0.000 1.089 46 I HN 0.145 nan 8.210 nan 0.000 0.441 47 K N 0.499 120.894 120.400 -0.009 0.000 2.044 47 K HA -0.159 4.161 4.320 0.000 0.000 0.204 47 K C 1.914 178.505 176.600 -0.014 0.000 1.049 47 K CA 1.087 57.367 56.287 -0.011 0.000 0.945 47 K CB 0.007 32.501 32.500 -0.011 0.000 0.724 47 K HN 0.231 nan 8.250 nan 0.000 0.440 48 E N 1.283 121.473 120.200 -0.017 0.000 2.077 48 E HA -0.179 4.171 4.350 0.000 0.000 0.193 48 E C 2.155 178.743 176.600 -0.021 0.000 0.989 48 E CA 0.899 57.285 56.400 -0.023 0.000 0.800 48 E CB -0.301 29.384 29.700 -0.026 0.000 0.746 48 E HN 0.353 nan 8.360 nan 0.000 0.452 49 L N 0.567 121.781 121.223 -0.015 0.000 2.081 49 L HA -0.242 4.098 4.340 0.000 0.000 0.212 49 L C 2.673 179.536 176.870 -0.012 0.000 1.080 49 L CA 1.436 56.269 54.840 -0.012 0.000 0.754 49 L CB -0.317 41.737 42.059 -0.009 0.000 0.893 49 L HN 0.090 nan 8.230 nan 0.000 0.433 50 R N -0.164 120.329 120.500 -0.012 0.000 2.066 50 R HA -0.144 4.196 4.340 0.000 0.000 0.232 50 R C 2.323 178.616 176.300 -0.012 0.000 1.131 50 R CA 1.212 57.306 56.100 -0.010 0.000 0.955 50 R CB -0.243 30.051 30.300 -0.009 0.000 0.851 50 R HN 0.346 nan 8.270 nan 0.000 0.432 51 K N 0.481 120.871 120.400 -0.016 0.000 2.097 51 K HA -0.064 4.256 4.320 0.000 0.000 0.206 51 K C 2.221 178.809 176.600 -0.021 0.000 1.049 51 K CA 1.210 57.485 56.287 -0.019 0.000 0.933 51 K CB -0.149 32.335 32.500 -0.026 0.000 0.717 51 K HN 0.138 nan 8.250 nan 0.000 0.442 52 A N 1.932 124.739 122.820 -0.023 0.000 1.865 52 A HA -0.190 4.130 4.320 0.000 0.000 0.217 52 A C 2.136 179.713 177.584 -0.013 0.000 1.191 52 A CA 1.477 53.501 52.037 -0.021 0.000 0.623 52 A CB -0.734 18.255 19.000 -0.019 0.000 0.826 52 A HN 0.191 nan 8.150 nan 0.000 0.444 53 I N -0.263 120.301 120.570 -0.010 0.000 2.264 53 I HA -0.328 3.842 4.170 0.000 0.000 0.248 53 I C 2.938 179.051 176.117 -0.006 0.000 1.111 53 I CA 1.104 62.400 61.300 -0.007 0.000 1.382 53 I CB -0.419 37.577 38.000 -0.006 0.000 1.060 53 I HN 0.399 nan 8.210 nan 0.000 0.418 54 A N 0.984 123.800 122.820 -0.008 0.000 1.873 54 A HA -0.173 4.147 4.320 0.000 0.000 0.215 54 A C 2.434 180.014 177.584 -0.007 0.000 1.186 54 A CA 1.266 53.298 52.037 -0.007 0.000 0.616 54 A CB -0.511 18.484 19.000 -0.009 0.000 0.823 54 A HN 0.289 nan 8.150 nan 0.000 0.442 55 R N -0.446 120.048 120.500 -0.009 0.000 2.083 55 R HA -0.107 4.233 4.340 0.000 0.000 0.237 55 R C 2.052 178.350 176.300 -0.003 0.000 1.137 55 R CA 1.696 57.792 56.100 -0.007 0.000 0.951 55 R CB -0.640 29.653 30.300 -0.012 0.000 0.851 55 R HN 0.592 nan 8.270 nan 0.000 0.434 56 I N 1.052 121.620 120.570 -0.003 0.000 2.179 56 I HA -0.269 3.901 4.170 0.000 0.000 0.242 56 I C 2.270 178.388 176.117 0.000 0.000 1.088 56 I CA 1.435 62.736 61.300 0.000 0.000 1.357 56 I CB -0.275 37.726 38.000 0.000 0.000 1.051 56 I HN 0.135 nan 8.210 nan 0.000 0.409 57 K N 0.288 120.688 120.400 -0.001 0.000 2.097 57 K HA -0.139 4.181 4.320 0.000 0.000 0.206 57 K C 2.097 178.697 176.600 -0.000 0.000 1.049 57 K CA 1.854 58.141 56.287 -0.001 0.000 0.933 57 K CB -0.321 32.178 32.500 -0.001 0.000 0.717 57 K HN 0.318 nan 8.250 nan 0.000 0.442 58 T N 1.788 116.342 114.554 -0.001 0.000 2.746 58 T HA -0.092 4.258 4.350 0.000 0.000 0.267 58 T C 1.797 176.498 174.700 0.002 0.000 1.039 58 T CA 0.979 63.079 62.100 0.000 0.000 1.142 58 T CB -0.058 68.809 68.868 -0.001 0.000 0.866 58 T HN 0.069 nan 8.240 nan 0.000 0.444 59 I N 1.699 122.270 120.570 0.002 0.000 2.315 59 I HA -0.103 4.067 4.170 0.000 0.000 0.248 59 I C 2.511 178.631 176.117 0.004 0.000 1.117 59 I CA 1.200 62.502 61.300 0.004 0.000 1.404 59 I CB -1.355 36.649 38.000 0.006 0.000 1.071 59 I HN 0.403 nan 8.210 nan 0.000 0.419 60 Q N 0.814 120.615 119.800 0.003 0.000 2.061 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 60 Q C 2.371 178.372 176.000 0.002 0.000 0.984 60 Q CA 1.784 57.588 55.803 0.002 0.000 0.846 60 Q CB -0.563 28.176 28.738 0.002 0.000 0.902 60 Q HN 0.589 nan 8.270 nan 0.000 0.421 61 G N 1.371 110.172 108.800 0.002 0.000 2.459 61 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 61 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 61 G C 1.154 176.055 174.900 0.002 0.000 1.183 61 G CA 0.938 46.038 45.100 0.001 0.000 0.776 61 G HN 0.335 nan 8.290 nan 0.000 0.552 62 E N 0.432 120.633 120.200 0.002 0.000 2.033 62 E HA -0.149 4.201 4.350 0.000 0.000 0.199 62 E C 2.358 178.960 176.600 0.003 0.000 1.011 62 E CA 1.182 57.583 56.400 0.003 0.000 0.815 62 E CB -0.141 29.561 29.700 0.003 0.000 0.755 62 E HN 0.314 nan 8.360 nan 0.000 0.451 63 E N -0.481 119.721 120.200 0.003 0.000 2.463 63 E HA -0.077 4.273 4.350 0.000 0.000 0.201 63 E C 1.150 177.752 176.600 0.002 0.000 1.045 63 E CA 0.855 57.257 56.400 0.003 0.000 0.872 63 E CB 0.037 29.739 29.700 0.004 0.000 0.797 63 E HN 0.487 nan 8.360 nan 0.000 0.538 64 G N 1.619 110.421 108.800 0.002 0.000 2.149 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 64 G C -0.412 174.489 174.900 0.002 0.000 1.018 64 G CA 0.297 45.398 45.100 0.002 0.000 0.728 64 G HN 0.367 nan 8.290 nan 0.000 0.508 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