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 3ccm_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 0.000 174.556 174.700 -0.240 0.000 1.109 1 T CA 0.000 61.991 62.100 -0.182 0.000 1.349 1 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 2 V N 2.034 121.892 119.914 -0.094 0.000 2.568 2 V HA 0.188 4.308 4.120 0.000 0.000 0.253 2 V C 1.263 177.362 176.094 0.008 0.000 1.072 2 V CA 1.432 63.729 62.300 -0.005 0.000 1.084 2 V CB -0.610 31.220 31.823 0.011 0.000 0.676 2 V HN 0.508 nan 8.190 nan 0.000 0.469 3 L N 0.286 121.455 121.223 -0.090 0.000 2.280 3 L HA 0.534 4.874 4.340 0.000 0.000 0.287 3 L C -0.379 176.407 176.870 -0.141 0.000 1.023 3 L CA -0.304 54.516 54.840 -0.033 0.000 0.819 3 L CB 0.697 42.742 42.059 -0.022 0.000 1.212 3 L HN 0.248 nan 8.230 nan 0.000 0.420 4 H N 2.225 121.295 119.070 -0.000 0.000 2.544 4 H HA 0.395 4.951 4.556 -0.000 0.000 0.342 4 H C 1.113 176.441 175.328 -0.000 0.000 1.185 4 H CA -0.605 55.443 56.048 -0.000 0.000 1.264 4 H CB 1.322 31.084 29.762 -0.000 0.000 1.607 4 H HN 0.368 nan 8.280 nan 0.000 0.550 5 V N 0.505 120.494 119.914 0.125 0.000 2.343 5 V HA -0.271 3.849 4.120 0.000 0.000 0.247 5 V C 2.409 178.538 176.094 0.059 0.000 1.051 5 V CA 2.121 64.460 62.300 0.066 0.000 1.036 5 V CB -0.480 31.371 31.823 0.047 0.000 0.654 5 V HN 0.771 nan 8.190 nan 0.000 0.451 6 Q N 0.139 119.978 119.800 0.067 0.000 2.061 6 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 6 Q C 2.270 178.289 176.000 0.033 0.000 0.984 6 Q CA 2.196 58.020 55.803 0.035 0.000 0.846 6 Q CB -0.123 28.625 28.738 0.015 0.000 0.902 6 Q HN 0.749 nan 8.270 nan 0.000 0.421 7 E N 0.199 120.429 120.200 0.050 0.000 2.118 7 E HA -0.196 4.154 4.350 0.000 0.000 0.195 7 E C 2.045 178.666 176.600 0.034 0.000 0.992 7 E CA 1.308 57.733 56.400 0.042 0.000 0.804 7 E CB -0.150 29.590 29.700 0.068 0.000 0.741 7 E HN 0.487 nan 8.360 nan 0.000 0.458 8 I N 0.683 121.275 120.570 0.038 0.000 2.315 8 I HA -0.211 3.959 4.170 0.000 0.000 0.248 8 I C 2.390 178.518 176.117 0.018 0.000 1.117 8 I CA 0.943 62.258 61.300 0.025 0.000 1.404 8 I CB -0.194 37.819 38.000 0.022 0.000 1.071 8 I HN 0.014 nan 8.210 nan 0.000 0.419 9 R N 0.458 120.969 120.500 0.019 0.000 2.189 9 R HA -0.094 4.246 4.340 0.000 0.000 0.218 9 R C 1.336 177.642 176.300 0.010 0.000 1.074 9 R CA 0.842 56.950 56.100 0.013 0.000 0.991 9 R CB -0.141 30.167 30.300 0.013 0.000 0.883 9 R HN 0.333 nan 8.270 nan 0.000 0.457 10 D N 0.312 120.719 120.400 0.012 0.000 2.323 10 D HA 0.007 4.647 4.640 0.000 0.000 0.209 10 D C 0.688 176.993 176.300 0.008 0.000 0.973 10 D CA 0.713 54.718 54.000 0.008 0.000 0.874 10 D CB 0.189 40.993 40.800 0.007 0.000 0.930 10 D HN 0.140 nan 8.370 nan 0.000 0.521 11 M N 0.116 119.722 119.600 0.010 0.000 2.240 11 M HA 0.055 4.535 4.480 0.000 0.000 0.333 11 M C 0.917 177.221 176.300 0.006 0.000 1.110 11 M CA 0.282 55.587 55.300 0.008 0.000 1.173 11 M CB 0.992 33.598 32.600 0.010 0.000 1.458 11 M HN -0.246 nan 8.290 nan 0.000 0.458 12 T N 0.985 115.542 114.554 0.005 0.000 2.849 12 T HA 0.218 4.568 4.350 0.000 0.000 0.284 12 T C -1.819 172.883 174.700 0.004 0.000 1.004 12 T CA -1.846 60.256 62.100 0.004 0.000 1.021 12 T CB 0.886 69.756 68.868 0.003 0.000 1.013 12 T HN 0.385 nan 8.240 nan 0.000 0.527 13 P HA -0.060 nan 4.420 nan 0.000 0.216 13 P C 1.049 178.351 177.300 0.003 0.000 1.150 13 P CA 1.278 64.380 63.100 0.003 0.000 0.843 13 P CB -0.007 31.694 31.700 0.003 0.000 0.787 14 A N -0.483 122.339 122.820 0.003 0.000 2.014 14 A HA -0.180 4.140 4.320 0.000 0.000 0.218 14 A C 2.050 179.636 177.584 0.003 0.000 1.163 14 A CA 1.390 53.428 52.037 0.003 0.000 0.652 14 A CB -0.944 18.057 19.000 0.002 0.000 0.808 14 A HN 0.190 nan 8.150 nan 0.000 0.449 15 E N -0.551 119.651 120.200 0.004 0.000 2.216 15 E HA -0.080 4.270 4.350 0.000 0.000 0.192 15 E C 2.206 178.809 176.600 0.005 0.000 0.988 15 E CA 0.494 56.897 56.400 0.005 0.000 0.834 15 E CB -0.045 29.658 29.700 0.005 0.000 0.772 15 E HN 0.533 nan 8.360 nan 0.000 0.479 16 R N 0.667 121.170 120.500 0.005 0.000 2.090 16 R HA -0.058 4.282 4.340 0.000 0.000 0.228 16 R C 2.062 178.364 176.300 0.003 0.000 1.110 16 R CA 0.748 56.850 56.100 0.005 0.000 0.973 16 R CB 0.004 30.307 30.300 0.005 0.000 0.869 16 R HN 0.105 nan 8.270 nan 0.000 0.440 17 E N 0.873 121.074 120.200 0.003 0.000 2.072 17 E HA -0.129 4.221 4.350 0.000 0.000 0.191 17 E C 2.027 178.628 176.600 0.002 0.000 0.985 17 E CA 1.309 57.710 56.400 0.002 0.000 0.801 17 E CB -0.123 29.578 29.700 0.002 0.000 0.750 17 E HN 0.299 nan 8.360 nan 0.000 0.452 18 A N 1.254 124.076 122.820 0.003 0.000 1.902 18 A HA -0.206 4.114 4.320 0.000 0.000 0.217 18 A C 2.106 179.691 177.584 0.003 0.000 1.181 18 A CA 1.826 53.864 52.037 0.002 0.000 0.623 18 A CB -0.367 18.634 19.000 0.003 0.000 0.818 18 A HN 0.154 nan 8.150 nan 0.000 0.443 19 E N -0.443 119.760 120.200 0.003 0.000 2.150 19 E HA -0.125 4.225 4.350 0.000 0.000 0.193 19 E C 1.730 178.331 176.600 0.002 0.000 0.985 19 E CA 0.927 57.330 56.400 0.004 0.000 0.814 19 E CB -0.330 29.373 29.700 0.005 0.000 0.752 19 E HN 0.384 nan 8.360 nan 0.000 0.466 20 L N 0.963 122.187 121.223 0.002 0.000 2.017 20 L HA -0.150 4.190 4.340 0.000 0.000 0.208 20 L C 1.634 178.504 176.870 -0.000 0.000 1.073 20 L CA 2.089 56.930 54.840 0.000 0.000 0.745 20 L CB -0.645 41.414 42.059 0.000 0.000 0.894 20 L HN 0.146 nan 8.230 nan 0.000 0.432 21 D N -0.494 119.907 120.400 0.000 0.000 2.144 21 D HA -0.180 4.460 4.640 0.000 0.000 0.199 21 D C 1.570 177.870 176.300 0.000 0.000 0.984 21 D CA 1.439 55.439 54.000 0.000 0.000 0.834 21 D CB 0.022 40.822 40.800 0.001 0.000 0.955 21 D HN 0.447 nan 8.370 nan 0.000 0.465 22 D N 0.363 120.763 120.400 0.001 0.000 2.144 22 D HA -0.048 4.592 4.640 0.000 0.000 0.200 22 D C 2.375 178.675 176.300 -0.000 0.000 0.978 22 D CA 0.281 54.281 54.000 0.001 0.000 0.833 22 D CB -0.148 40.653 40.800 0.002 0.000 0.961 22 D HN 0.250 nan 8.370 nan 0.000 0.470 23 L N 0.504 121.727 121.223 -0.001 0.000 2.044 23 L HA -0.087 4.253 4.340 0.000 0.000 0.205 23 L C 2.395 179.264 176.870 -0.003 0.000 1.075 23 L CA 0.950 55.788 54.840 -0.002 0.000 0.747 23 L CB -0.197 41.860 42.059 -0.003 0.000 0.903 23 L HN -0.084 nan 8.230 nan 0.000 0.435 24 K N -0.477 119.921 120.400 -0.002 0.000 2.074 24 K HA -0.183 4.137 4.320 0.000 0.000 0.209 24 K C 2.062 178.660 176.600 -0.002 0.000 1.048 24 K CA 1.988 58.274 56.287 -0.002 0.000 0.926 24 K CB -0.291 32.208 32.500 -0.002 0.000 0.713 24 K HN 0.286 nan 8.250 nan 0.000 0.444 25 T N 0.801 115.354 114.554 -0.001 0.000 2.746 25 T HA -0.173 4.177 4.350 0.000 0.000 0.267 25 T C 1.723 176.422 174.700 -0.001 0.000 1.039 25 T CA 1.287 63.386 62.100 -0.001 0.000 1.142 25 T CB -0.112 68.756 68.868 -0.000 0.000 0.866 25 T HN 0.357 nan 8.240 nan 0.000 0.444 26 E N 0.234 120.433 120.200 -0.002 0.000 2.110 26 E HA -0.136 4.214 4.350 0.000 0.000 0.193 26 E C 2.146 178.745 176.600 -0.003 0.000 0.988 26 E CA 0.790 57.189 56.400 -0.002 0.000 0.804 26 E CB -0.123 29.576 29.700 -0.002 0.000 0.745 26 E HN 0.256 nan 8.360 nan 0.000 0.458 27 L N 0.817 122.038 121.223 -0.003 0.000 2.027 27 L HA -0.135 4.205 4.340 0.000 0.000 0.206 27 L C 2.300 179.168 176.870 -0.003 0.000 1.074 27 L CA 1.349 56.187 54.840 -0.004 0.000 0.745 27 L CB -0.708 41.349 42.059 -0.004 0.000 0.898 27 L HN 0.235 nan 8.230 nan 0.000 0.433 28 L N 0.104 121.326 121.223 -0.002 0.000 2.042 28 L HA -0.225 4.115 4.340 0.000 0.000 0.210 28 L C 2.173 179.042 176.870 -0.002 0.000 1.076 28 L CA 1.789 56.628 54.840 -0.002 0.000 0.749 28 L CB -0.971 41.087 42.059 -0.002 0.000 0.893 28 L HN 0.385 nan 8.230 nan 0.000 0.432 29 N N -0.131 118.568 118.700 -0.002 0.000 2.244 29 N HA -0.071 4.669 4.740 0.000 0.000 0.183 29 N C 1.796 177.305 175.510 -0.002 0.000 1.016 29 N CA 1.349 54.398 53.050 -0.001 0.000 0.866 29 N CB -0.375 38.111 38.487 -0.001 0.000 0.980 29 N HN 0.526 nan 8.380 nan 0.000 0.430 30 A N 1.200 124.019 122.820 -0.002 0.000 1.929 30 A HA -0.025 4.295 4.320 0.000 0.000 0.216 30 A C 2.210 179.793 177.584 -0.002 0.000 1.176 30 A CA 0.865 52.901 52.037 -0.002 0.000 0.628 30 A CB -0.280 18.718 19.000 -0.003 0.000 0.816 30 A HN 0.170 nan 8.150 nan 0.000 0.444 31 R N -0.550 119.949 120.500 -0.002 0.000 2.148 31 R HA -0.001 4.339 4.340 0.000 0.000 0.227 31 R C 2.312 178.611 176.300 -0.002 0.000 1.103 31 R CA 0.939 57.038 56.100 -0.002 0.000 0.983 31 R CB -0.298 30.000 30.300 -0.002 0.000 0.874 31 R HN 0.521 nan 8.270 nan 0.000 0.451 32 A N 0.406 123.225 122.820 -0.002 0.000 1.897 32 A HA -0.057 4.263 4.320 0.000 0.000 0.215 32 A C 2.230 179.813 177.584 -0.001 0.000 1.181 32 A CA 0.931 52.967 52.037 -0.001 0.000 0.620 32 A CB -0.231 18.768 19.000 -0.001 0.000 0.821 32 A HN 0.091 nan 8.150 nan 0.000 0.443 33 V N 0.018 119.931 119.914 -0.001 0.000 2.427 33 V HA -0.270 3.850 4.120 0.000 0.000 0.248 33 V C 2.662 178.756 176.094 -0.001 0.000 1.051 33 V CA 2.155 64.454 62.300 -0.001 0.000 1.048 33 V CB -0.747 31.075 31.823 -0.001 0.000 0.666 33 V HN 0.752 nan 8.190 nan 0.000 0.456 34 Q N -0.082 119.717 119.800 -0.002 0.000 2.119 34 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 34 Q C 2.235 178.234 176.000 -0.001 0.000 0.972 34 Q CA 1.685 57.487 55.803 -0.002 0.000 0.847 34 Q CB -0.213 28.524 28.738 -0.002 0.000 0.903 34 Q HN 0.640 nan 8.270 nan 0.000 0.433 35 A N 0.505 123.324 122.820 -0.001 0.000 1.930 35 A HA -0.032 4.288 4.320 0.000 0.000 0.217 35 A C 2.137 179.720 177.584 -0.001 0.000 1.175 35 A CA 1.442 53.478 52.037 -0.001 0.000 0.627 35 A CB -0.664 18.336 19.000 -0.001 0.000 0.815 35 A HN 0.496 nan 8.150 nan 0.000 0.443 36 A N -1.694 121.126 122.820 -0.001 0.000 2.206 36 A HA 0.391 4.711 4.320 0.000 0.000 0.211 36 A C 1.819 179.402 177.584 -0.001 0.000 1.158 36 A CA 1.233 53.270 52.037 -0.001 0.000 0.761 36 A CB -0.991 18.009 19.000 -0.001 0.000 0.801 36 A HN 1.893 nan 8.150 nan 0.000 0.473 37 G N -1.295 107.505 108.800 -0.001 0.000 2.160 37 G HA2 -0.059 3.901 3.960 0.000 0.000 0.251 37 G HA3 -0.059 3.901 3.960 0.000 0.000 0.251 37 G C 0.656 175.556 174.900 -0.001 0.000 1.008 37 G CA 0.282 45.382 45.100 -0.001 0.000 0.724 37 G HN 1.436 nan 8.290 nan 0.000 0.514 38 G N -0.424 108.376 108.800 -0.001 0.000 2.299 38 G HA2 0.585 4.545 3.960 0.000 0.000 0.256 38 G HA3 0.585 4.545 3.960 0.000 0.000 0.256 38 G C 1.220 176.120 174.900 -0.001 0.000 1.259 38 G CA 0.771 45.870 45.100 -0.001 0.000 0.943 38 G HN 1.365 nan 8.290 nan 0.000 0.479 39 A N 5.219 128.039 122.820 -0.001 0.000 1.902 39 A HA 0.040 4.360 4.320 0.000 0.000 0.217 39 A C -0.101 177.482 177.584 -0.001 0.000 1.181 39 A CA 0.877 52.913 52.037 -0.001 0.000 0.623 39 A CB -0.943 18.056 19.000 -0.001 0.000 0.818 39 A HN 0.587 nan 8.150 nan 0.000 0.443 40 P HA 0.161 nan 4.420 nan 0.000 0.258 40 P C -0.530 176.769 177.300 -0.001 0.000 1.563 40 P CA 0.480 63.579 63.100 -0.001 0.000 1.241 40 P CB 0.050 31.750 31.700 -0.000 0.000 1.811 41 E N 1.966 122.165 120.200 -0.001 0.000 2.518 41 E HA 0.471 4.821 4.350 0.000 0.000 0.241 41 E C -0.058 176.541 176.600 -0.002 0.000 0.899 41 E CA -0.958 55.441 56.400 -0.002 0.000 0.888 41 E CB 0.880 30.579 29.700 -0.002 0.000 1.426 41 E HN 0.175 nan 8.360 nan 0.000 0.401 42 N N 0.507 119.206 118.700 -0.002 0.000 2.884 42 N HA 0.140 4.880 4.740 0.000 0.000 0.211 42 N C -2.460 173.047 175.510 -0.004 0.000 1.442 42 N CA -0.591 52.458 53.050 -0.003 0.000 0.757 42 N CB 1.182 39.667 38.487 -0.003 0.000 1.461 42 N HN 0.154 nan 8.380 nan 0.000 0.557 43 P HA -0.159 nan 4.420 nan 0.000 0.218 43 P C 1.437 178.734 177.300 -0.006 0.000 1.152 43 P CA 1.450 64.547 63.100 -0.004 0.000 0.857 43 P CB 0.320 32.018 31.700 -0.004 0.000 0.787 44 G N -0.954 107.843 108.800 -0.006 0.000 2.421 44 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 44 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 44 G C 1.704 176.597 174.900 -0.011 0.000 1.143 44 G CA 0.411 45.506 45.100 -0.009 0.000 0.784 44 G HN 0.218 nan 8.290 nan 0.000 0.541 45 R N -0.143 120.351 120.500 -0.010 0.000 2.092 45 R HA 0.140 4.480 4.340 0.000 0.000 0.231 45 R C 2.364 178.658 176.300 -0.011 0.000 1.119 45 R CA 0.846 56.939 56.100 -0.011 0.000 0.970 45 R CB -0.306 29.989 30.300 -0.008 0.000 0.864 45 R HN 0.408 nan 8.270 nan 0.000 0.440 46 I N 0.873 121.438 120.570 -0.009 0.000 2.361 46 I HA -0.271 3.899 4.170 0.000 0.000 0.251 46 I C 2.204 178.316 176.117 -0.009 0.000 1.133 46 I CA 1.366 62.661 61.300 -0.008 0.000 1.413 46 I CB -0.024 37.972 38.000 -0.006 0.000 1.073 46 I HN 0.165 nan 8.210 nan 0.000 0.424 47 K N 0.304 120.698 120.400 -0.010 0.000 2.116 47 K HA -0.143 4.177 4.320 0.000 0.000 0.203 47 K C 1.842 178.432 176.600 -0.016 0.000 1.052 47 K CA 0.960 57.240 56.287 -0.012 0.000 0.952 47 K CB 0.089 32.582 32.500 -0.011 0.000 0.729 47 K HN 0.231 nan 8.250 nan 0.000 0.446 48 E N 1.021 121.210 120.200 -0.018 0.000 2.152 48 E HA -0.116 4.234 4.350 0.000 0.000 0.192 48 E C 2.067 178.653 176.600 -0.023 0.000 0.983 48 E CA 0.641 57.026 56.400 -0.025 0.000 0.818 48 E CB -0.051 29.632 29.700 -0.030 0.000 0.758 48 E HN 0.352 nan 8.360 nan 0.000 0.467 49 L N 0.470 121.682 121.223 -0.017 0.000 2.046 49 L HA -0.172 4.168 4.340 0.000 0.000 0.208 49 L C 2.628 179.491 176.870 -0.013 0.000 1.077 49 L CA 1.223 56.055 54.840 -0.014 0.000 0.747 49 L CB -0.272 41.781 42.059 -0.010 0.000 0.896 49 L HN 0.048 nan 8.230 nan 0.000 0.432 50 R N 0.028 120.521 120.500 -0.012 0.000 2.073 50 R HA -0.158 4.182 4.340 0.000 0.000 0.234 50 R C 2.328 178.621 176.300 -0.013 0.000 1.134 50 R CA 1.285 57.378 56.100 -0.011 0.000 0.952 50 R CB -0.300 29.994 30.300 -0.010 0.000 0.850 50 R HN 0.323 nan 8.270 nan 0.000 0.433 51 K N 0.504 120.894 120.400 -0.016 0.000 2.057 51 K HA -0.102 4.218 4.320 0.000 0.000 0.207 51 K C 2.241 178.829 176.600 -0.021 0.000 1.049 51 K CA 1.383 57.658 56.287 -0.019 0.000 0.931 51 K CB -0.197 32.288 32.500 -0.025 0.000 0.714 51 K HN 0.159 nan 8.250 nan 0.000 0.440 52 A N 1.640 124.446 122.820 -0.024 0.000 1.908 52 A HA -0.167 4.153 4.320 0.000 0.000 0.218 52 A C 2.125 179.701 177.584 -0.013 0.000 1.181 52 A CA 1.357 53.381 52.037 -0.022 0.000 0.627 52 A CB -0.622 18.364 19.000 -0.023 0.000 0.818 52 A HN 0.189 nan 8.150 nan 0.000 0.445 53 I N -0.320 120.244 120.570 -0.011 0.000 2.226 53 I HA -0.296 3.874 4.170 0.000 0.000 0.245 53 I C 2.934 179.048 176.117 -0.006 0.000 1.100 53 I CA 1.067 62.363 61.300 -0.007 0.000 1.374 53 I CB -0.308 37.688 38.000 -0.006 0.000 1.057 53 I HN 0.378 nan 8.210 nan 0.000 0.413 54 A N 0.686 123.501 122.820 -0.008 0.000 1.930 54 A HA -0.174 4.146 4.320 0.000 0.000 0.217 54 A C 2.389 179.970 177.584 -0.006 0.000 1.175 54 A CA 1.273 53.306 52.037 -0.006 0.000 0.627 54 A CB -0.468 18.528 19.000 -0.007 0.000 0.815 54 A HN 0.305 nan 8.150 nan 0.000 0.443 55 R N -0.568 119.928 120.500 -0.008 0.000 2.066 55 R HA -0.019 4.321 4.340 0.000 0.000 0.232 55 R C 2.000 178.299 176.300 -0.001 0.000 1.131 55 R CA 1.599 57.696 56.100 -0.005 0.000 0.955 55 R CB -0.466 29.828 30.300 -0.009 0.000 0.851 55 R HN 0.557 nan 8.270 nan 0.000 0.432 56 I N 0.995 121.565 120.570 -0.002 0.000 2.226 56 I HA -0.288 3.882 4.170 0.000 0.000 0.245 56 I C 2.159 178.277 176.117 0.001 0.000 1.100 56 I CA 1.443 62.743 61.300 0.001 0.000 1.374 56 I CB -0.205 37.795 38.000 0.001 0.000 1.057 56 I HN 0.132 nan 8.210 nan 0.000 0.413 57 K N 0.143 120.543 120.400 -0.000 0.000 2.097 57 K HA -0.129 4.191 4.320 0.000 0.000 0.206 57 K C 2.086 178.686 176.600 0.000 0.000 1.049 57 K CA 1.804 58.091 56.287 -0.000 0.000 0.933 57 K CB -0.238 32.261 32.500 -0.001 0.000 0.717 57 K HN 0.333 nan 8.250 nan 0.000 0.442 58 T N 1.744 116.298 114.554 0.000 0.000 2.737 58 T HA -0.069 4.281 4.350 0.000 0.000 0.265 58 T C 1.826 176.528 174.700 0.002 0.000 1.038 58 T CA 0.885 62.985 62.100 0.001 0.000 1.144 58 T CB -0.050 68.818 68.868 0.000 0.000 0.866 58 T HN 0.042 nan 8.240 nan 0.000 0.434 59 I N 1.745 122.317 120.570 0.003 0.000 2.226 59 I HA -0.147 4.023 4.170 0.000 0.000 0.245 59 I C 2.570 178.690 176.117 0.004 0.000 1.100 59 I CA 1.366 62.669 61.300 0.005 0.000 1.374 59 I CB -1.404 36.600 38.000 0.007 0.000 1.057 59 I HN 0.373 nan 8.210 nan 0.000 0.413 60 Q N 0.533 120.335 119.800 0.003 0.000 2.112 60 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 60 Q C 2.321 178.322 176.000 0.002 0.000 0.987 60 Q CA 1.856 57.660 55.803 0.003 0.000 0.858 60 Q CB -0.478 28.262 28.738 0.002 0.000 0.905 60 Q HN 0.643 nan 8.270 nan 0.000 0.420 61 G N 0.591 109.392 108.800 0.002 0.000 2.408 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 61 G C 1.062 175.963 174.900 0.002 0.000 1.150 61 G CA 0.581 45.682 45.100 0.002 0.000 0.776 61 G HN 0.317 nan 8.290 nan 0.000 0.542 62 E N 0.396 120.598 120.200 0.002 0.000 2.077 62 E HA -0.091 4.259 4.350 0.000 0.000 0.193 62 E C 2.130 178.732 176.600 0.003 0.000 0.989 62 E CA 0.949 57.351 56.400 0.003 0.000 0.800 62 E CB 0.026 29.728 29.700 0.004 0.000 0.746 62 E HN 0.316 nan 8.360 nan 0.000 0.452 63 E N -0.477 119.724 120.200 0.003 0.000 2.502 63 E HA 0.018 4.368 4.350 0.000 0.000 0.194 63 E C 1.017 177.619 176.600 0.002 0.000 1.062 63 E CA 0.633 57.035 56.400 0.003 0.000 0.867 63 E CB 0.520 30.222 29.700 0.004 0.000 0.888 63 E HN 0.383 nan 8.360 nan 0.000 0.510 64 G N 1.865 110.667 108.800 0.002 0.000 2.160 64 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 64 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 64 G C -0.352 174.549 174.900 0.002 0.000 1.022 64 G CA 0.547 45.648 45.100 0.002 0.000 0.741 64 G HN 0.392 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