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 2c5c_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 0.000 1 T C 0.000 174.687 174.700 -0.021 0.000 0.000 1 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 2 P HA 0.370 nan 4.420 nan 0.000 0.275 2 P C -0.706 176.568 177.300 -0.042 0.000 1.227 2 P CA -0.277 62.806 63.100 -0.028 0.000 0.781 2 P CB 0.466 32.152 31.700 -0.023 0.000 0.906 3 D N 0.703 121.076 120.400 -0.046 0.000 2.472 3 D HA -0.023 4.617 4.640 -0.000 0.000 0.237 3 D C 0.909 177.169 176.300 -0.067 0.000 1.141 3 D CA 0.020 53.982 54.000 -0.063 0.000 0.875 3 D CB 0.557 41.323 40.800 -0.057 0.000 1.192 3 D HN 0.397 nan 8.370 nan 0.000 0.450 4 c N 2.087 120.632 118.600 -0.091 0.000 2.605 4 c HA 0.399 4.969 4.570 -0.000 0.000 0.364 4 c C -0.167 173.862 174.090 -0.101 0.000 1.656 4 c CA 0.462 56.733 56.329 -0.096 0.000 2.400 4 c CB 0.060 42.495 42.510 -0.125 0.000 2.132 4 c HN 0.516 nan 8.230 nan 0.000 0.668 5 V N -0.039 119.796 119.914 -0.133 0.000 3.049 5 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 5 V C -0.899 175.113 176.094 -0.135 0.000 1.148 5 V CA -0.085 62.139 62.300 -0.127 0.000 0.990 5 V CB 1.217 32.955 31.823 -0.142 0.000 1.039 5 V HN 0.371 nan 8.190 nan 0.000 0.430 6 T N 1.893 116.382 114.554 -0.108 0.000 2.881 6 T HA 0.935 5.285 4.350 -0.000 0.000 0.290 6 T C 0.073 174.720 174.700 -0.088 0.000 1.000 6 T CA 0.141 62.179 62.100 -0.103 0.000 0.978 6 T CB 1.318 70.137 68.868 -0.081 0.000 0.997 6 T HN 1.716 nan 8.240 nan 0.000 0.443 7 G N 1.985 110.731 108.800 -0.090 0.000 2.340 7 G HA2 0.426 4.386 3.960 -0.000 0.000 0.299 7 G HA3 0.426 4.386 3.960 -0.000 0.000 0.299 7 G C -1.725 173.139 174.900 -0.060 0.000 1.291 7 G CA -0.964 44.096 45.100 -0.066 0.000 0.841 7 G HN 0.579 nan 8.290 nan 0.000 0.500 8 K N -0.466 119.911 120.400 -0.038 0.000 2.107 8 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 8 K C -0.238 176.342 176.600 -0.035 0.000 1.012 8 K CA -0.563 55.712 56.287 -0.020 0.000 0.920 8 K CB 1.938 34.438 32.500 -0.001 0.000 1.033 8 K HN 0.177 nan 8.250 nan 0.000 0.478 9 V N 2.743 122.649 119.914 -0.013 0.000 2.356 9 V HA -0.021 4.099 4.120 -0.000 0.000 0.258 9 V C 1.706 177.787 176.094 -0.021 0.000 1.065 9 V CA 0.254 62.537 62.300 -0.029 0.000 0.935 9 V CB 0.345 32.184 31.823 0.027 0.000 1.061 9 V HN 0.819 nan 8.190 nan 0.000 0.484 10 E N 4.273 124.431 120.200 -0.070 0.000 2.058 10 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 10 E C -0.016 176.648 176.600 0.105 0.000 0.997 10 E CA 1.632 58.026 56.400 -0.010 0.000 0.801 10 E CB 0.269 29.945 29.700 -0.040 0.000 0.746 10 E HN 0.826 nan 8.360 nan 0.000 0.450 11 Y N -2.710 117.589 120.300 -0.001 0.000 2.677 11 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 11 Y C -0.842 175.037 175.900 -0.035 0.000 1.196 11 Y CA -0.958 57.138 58.100 -0.006 0.000 1.059 11 Y CB 0.826 39.277 38.460 -0.014 0.000 1.315 11 Y HN -0.153 nan 8.280 nan 0.000 0.455 12 T N -0.536 114.121 114.554 0.172 0.000 2.930 12 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 12 T C -1.330 173.341 174.700 -0.048 0.000 1.052 12 T CA -0.986 61.065 62.100 -0.082 0.000 1.017 12 T CB 2.377 71.134 68.868 -0.186 0.000 1.137 12 T HN 0.950 nan 8.240 nan 0.000 0.511 13 K N 0.983 121.201 120.400 -0.304 0.000 2.535 13 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 13 K C -1.898 174.540 176.600 -0.270 0.000 0.948 13 K CA -0.866 55.330 56.287 -0.152 0.000 0.796 13 K CB 1.842 34.335 32.500 -0.012 0.000 1.216 13 K HN 0.724 nan 8.250 nan 0.000 0.432 14 Y N 4.127 124.374 120.300 -0.087 0.000 2.402 14 Y HA 0.199 4.749 4.550 0.000 0.000 0.333 14 Y C -0.278 175.647 175.900 0.042 0.000 1.076 14 Y CA 0.388 58.550 58.100 0.104 0.000 1.299 14 Y CB 0.554 39.113 38.460 0.166 0.000 1.197 14 Y HN 0.602 nan 8.280 nan 0.000 0.517 15 N N 3.693 122.279 118.700 -0.190 0.000 2.477 15 N HA 0.047 4.787 4.740 -0.000 0.000 0.284 15 N C 0.286 175.803 175.510 0.011 0.000 1.182 15 N CA -0.387 52.626 53.050 -0.061 0.000 0.949 15 N CB 1.229 39.650 38.487 -0.110 0.000 1.204 15 N HN 0.765 nan 8.380 nan 0.000 0.526 16 D N -0.447 119.977 120.400 0.041 0.000 2.264 16 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 16 D C 0.106 176.449 176.300 0.072 0.000 0.966 16 D CA 0.884 54.931 54.000 0.079 0.000 0.864 16 D CB 0.106 40.935 40.800 0.047 0.000 0.933 16 D HN 0.536 nan 8.370 nan 0.000 0.499 17 D N -0.880 119.537 120.400 0.027 0.000 2.460 17 D HA 0.006 4.646 4.640 -0.000 0.000 0.229 17 D C -0.152 176.192 176.300 0.073 0.000 1.170 17 D CA -0.143 53.889 54.000 0.053 0.000 0.827 17 D CB -0.322 40.493 40.800 0.025 0.000 0.973 17 D HN 0.046 nan 8.370 nan 0.000 0.496 18 D N 0.015 120.415 120.400 0.000 0.000 2.983 18 D HA -0.174 4.466 4.640 -0.000 0.000 0.225 18 D C 0.079 176.255 176.300 -0.207 0.000 1.174 18 D CA 1.479 55.380 54.000 -0.165 0.000 0.831 18 D CB -1.884 38.985 40.800 0.115 0.000 1.104 18 D HN 0.593 nan 8.370 nan 0.000 0.421 19 T N -2.503 111.967 114.554 -0.140 0.000 2.862 19 T HA 0.590 4.939 4.350 -0.000 0.000 0.276 19 T C -0.127 174.524 174.700 -0.083 0.000 0.974 19 T CA -0.782 61.322 62.100 0.007 0.000 0.966 19 T CB 1.869 70.816 68.868 0.132 0.000 1.072 19 T HN 0.032 nan 8.240 nan 0.000 0.538 20 F N 0.509 120.398 119.950 -0.102 0.000 2.536 20 F HA 0.500 5.027 4.527 -0.000 0.000 0.322 20 F C -0.185 175.666 175.800 0.085 0.000 1.144 20 F CA -0.528 57.425 58.000 -0.077 0.000 0.924 20 F CB 1.900 40.868 39.000 -0.052 0.000 1.181 20 F HN 0.723 nan 8.300 nan 0.000 0.438 21 T N 4.894 119.337 114.554 -0.185 0.000 2.928 21 T HA 0.681 5.031 4.350 -0.000 0.000 0.284 21 T C -1.274 173.323 174.700 -0.172 0.000 1.008 21 T CA -0.514 61.567 62.100 -0.031 0.000 1.057 21 T CB 1.778 70.645 68.868 -0.002 0.000 1.018 21 T HN 0.440 nan 8.240 nan 0.000 0.493 22 V N 2.342 122.238 119.914 -0.031 0.000 2.888 22 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 22 V C -1.403 174.537 176.094 -0.256 0.000 1.114 22 V CA -0.937 61.291 62.300 -0.119 0.000 0.940 22 V CB 2.334 34.194 31.823 0.062 0.000 1.021 22 V HN 0.787 nan 8.190 nan 0.000 0.426 23 K N 4.440 124.531 120.400 -0.514 0.000 2.339 23 K HA 0.786 5.106 4.320 -0.000 0.000 0.264 23 K C -1.782 174.618 176.600 -0.333 0.000 0.986 23 K CA -0.290 55.668 56.287 -0.548 0.000 0.866 23 K CB 1.644 33.503 32.500 -1.068 0.000 1.103 23 K HN 0.473 nan 8.250 nan 0.000 0.441 24 V N 4.364 124.137 119.914 -0.236 0.000 2.686 24 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 24 V C 0.653 176.662 176.094 -0.141 0.000 1.065 24 V CA -0.034 62.158 62.300 -0.180 0.000 0.894 24 V CB 1.087 32.787 31.823 -0.205 0.000 1.004 24 V HN 1.062 nan 8.190 nan 0.000 0.424 25 G N 4.805 113.543 108.800 -0.104 0.000 2.582 25 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.288 25 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.288 25 G C 0.248 175.109 174.900 -0.065 0.000 1.247 25 G CA 0.697 45.751 45.100 -0.076 0.000 0.972 25 G HN 1.134 nan 8.290 nan 0.000 0.557 26 D N 0.592 120.962 120.400 -0.050 0.000 2.395 26 D HA 0.286 4.926 4.640 -0.000 0.000 0.226 26 D C 0.400 176.683 176.300 -0.029 0.000 1.146 26 D CA 0.253 54.235 54.000 -0.029 0.000 0.830 26 D CB 0.306 41.097 40.800 -0.014 0.000 0.958 26 D HN 0.352 nan 8.370 nan 0.000 0.501 27 K N 0.719 121.084 120.400 -0.058 0.000 2.345 27 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 27 K C -0.585 175.971 176.600 -0.074 0.000 0.934 27 K CA -0.459 55.797 56.287 -0.050 0.000 0.801 27 K CB 2.559 35.017 32.500 -0.069 0.000 1.137 27 K HN 0.104 nan 8.250 nan 0.000 0.424 28 E N 3.793 123.979 120.200 -0.025 0.000 2.146 28 E HA 0.370 4.720 4.350 -0.000 0.000 0.282 28 E C -0.811 175.826 176.600 0.061 0.000 0.989 28 E CA -0.363 56.029 56.400 -0.013 0.000 0.799 28 E CB 0.702 30.432 29.700 0.051 0.000 1.088 28 E HN 0.354 nan 8.360 nan 0.000 0.397 29 L N 3.757 125.037 121.223 0.094 0.000 2.327 29 L HA 0.609 4.949 4.340 -0.000 0.000 0.258 29 L C -0.646 176.499 176.870 0.459 0.000 1.024 29 L CA -1.228 53.761 54.840 0.247 0.000 0.825 29 L CB 1.241 43.382 42.059 0.138 0.000 1.386 29 L HN 0.465 nan 8.230 nan 0.000 0.417 30 F N -1.371 118.728 119.950 0.248 0.000 2.593 30 F HA 0.857 5.384 4.527 -0.000 0.000 0.320 30 F C -0.543 175.084 175.800 -0.288 0.000 1.060 30 F CA -0.845 57.191 58.000 0.060 0.000 0.940 30 F CB 2.019 41.023 39.000 0.006 0.000 1.268 30 F HN 0.307 nan 8.300 nan 0.000 0.475 31 T N 1.716 116.038 114.554 -0.386 0.000 2.928 31 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 31 T C 0.120 174.761 174.700 -0.098 0.000 1.000 31 T CA -0.628 61.084 62.100 -0.648 0.000 0.989 31 T CB 0.542 68.718 68.868 -1.153 0.000 1.005 31 T HN 0.871 nan 8.240 nan 0.000 0.442 32 N N 3.837 122.503 118.700 -0.058 0.000 2.521 32 N HA -0.019 4.720 4.740 -0.000 0.000 0.188 32 N C 0.000 175.581 175.510 0.119 0.000 1.146 32 N CA -0.073 53.045 53.050 0.115 0.000 0.893 32 N CB 0.021 38.567 38.487 0.098 0.000 0.975 32 N HN 0.316 nan 8.380 nan 0.000 0.451 33 R N 0.521 121.043 120.500 0.037 0.000 2.216 33 R HA 0.073 4.413 4.340 -0.000 0.000 0.332 33 R C 0.288 176.720 176.300 0.221 0.000 1.056 33 R CA -0.525 55.618 56.100 0.072 0.000 0.901 33 R CB -0.024 30.273 30.300 -0.005 0.000 1.039 33 R HN 0.218 nan 8.270 nan 0.000 0.456 34 W N 1.822 123.093 121.300 -0.048 0.000 2.418 34 W HA -0.025 4.635 4.660 -0.000 0.000 0.292 34 W C 1.411 177.891 176.519 -0.065 0.000 1.213 34 W CA 0.083 57.399 57.345 -0.048 0.000 1.283 34 W CB -0.558 28.892 29.460 -0.016 0.000 1.119 34 W HN 0.507 nan 8.180 nan 0.000 0.542 35 N N 0.384 119.198 118.700 0.190 0.000 2.184 35 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 35 N C 1.717 177.251 175.510 0.040 0.000 1.011 35 N CA 1.328 54.430 53.050 0.087 0.000 0.867 35 N CB -0.849 37.679 38.487 0.068 0.000 0.993 35 N HN 0.198 nan 8.380 nan 0.000 0.433 36 L N 0.785 122.038 121.223 0.051 0.000 2.395 36 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 36 L C 2.210 179.057 176.870 -0.039 0.000 1.130 36 L CA 0.376 55.263 54.840 0.078 0.000 0.826 36 L CB -0.148 42.001 42.059 0.150 0.000 0.941 36 L HN 0.182 nan 8.230 nan 0.000 0.451 37 Q N -0.240 119.410 119.800 -0.249 0.000 2.002 37 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 37 Q C 2.398 178.100 176.000 -0.497 0.000 0.988 37 Q CA 2.245 57.588 55.803 -0.766 0.000 0.843 37 Q CB -0.221 28.080 28.738 -0.730 0.000 0.908 37 Q HN 0.566 nan 8.270 nan 0.000 0.420 38 S N 0.018 115.574 115.700 -0.240 0.000 2.461 38 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 38 S C 1.923 176.481 174.600 -0.069 0.000 1.005 38 S CA 0.309 58.433 58.200 -0.128 0.000 0.942 38 S CB -0.247 62.898 63.200 -0.093 0.000 0.776 38 S HN 0.243 nan 8.310 nan 0.000 0.514 39 L N 0.577 121.761 121.223 -0.065 0.000 2.044 39 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 39 L C 2.609 179.532 176.870 0.090 0.000 1.075 39 L CA 1.052 55.831 54.840 -0.101 0.000 0.747 39 L CB -0.726 41.215 42.059 -0.196 0.000 0.903 39 L HN 0.284 nan 8.230 nan 0.000 0.435 40 L N -0.446 120.917 121.223 0.235 0.000 2.083 40 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 40 L C 2.573 179.623 176.870 0.301 0.000 1.083 40 L CA 0.897 55.960 54.840 0.371 0.000 0.752 40 L CB -0.378 41.976 42.059 0.491 0.000 0.899 40 L HN 0.235 nan 8.230 nan 0.000 0.433 41 L N -1.048 120.312 121.223 0.230 0.000 2.141 41 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 41 L C 2.542 179.488 176.870 0.128 0.000 1.094 41 L CA 1.541 56.505 54.840 0.208 0.000 0.763 41 L CB -0.274 41.889 42.059 0.174 0.000 0.908 41 L HN 0.070 nan 8.230 nan 0.000 0.437 42 S N -0.753 114.994 115.700 0.080 0.000 2.406 42 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 42 S C 2.062 176.705 174.600 0.072 0.000 1.020 42 S CA 0.876 59.103 58.200 0.045 0.000 0.965 42 S CB -0.303 62.887 63.200 -0.017 0.000 0.798 42 S HN 0.626 nan 8.310 nan 0.000 0.488 43 A N 1.232 124.128 122.820 0.127 0.000 1.930 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 43 A C 2.073 179.737 177.584 0.132 0.000 1.175 43 A CA 1.564 53.705 52.037 0.174 0.000 0.627 43 A CB -0.605 18.598 19.000 0.338 0.000 0.815 43 A HN 0.570 nan 8.150 nan 0.000 0.443 44 Q N -0.337 119.545 119.800 0.137 0.000 2.046 44 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 44 Q C 1.976 178.028 176.000 0.087 0.000 0.975 44 Q CA 1.677 57.547 55.803 0.112 0.000 0.836 44 Q CB -0.232 28.586 28.738 0.134 0.000 0.896 44 Q HN 0.664 nan 8.270 nan 0.000 0.428 45 I N 0.916 121.537 120.570 0.084 0.000 2.286 45 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 45 I C 2.142 178.289 176.117 0.050 0.000 1.115 45 I CA 1.693 63.031 61.300 0.063 0.000 1.392 45 I CB -0.167 37.866 38.000 0.055 0.000 1.065 45 I HN 0.399 nan 8.210 nan 0.000 0.418 46 T N -2.348 112.237 114.554 0.052 0.000 3.107 46 T HA 0.278 4.628 4.350 -0.000 0.000 0.249 46 T C 1.478 176.205 174.700 0.044 0.000 1.096 46 T CA 0.339 62.465 62.100 0.042 0.000 1.012 46 T CB 0.369 69.259 68.868 0.037 0.000 0.977 46 T HN 0.510 nan 8.240 nan 0.000 0.527 47 G N 1.775 110.606 108.800 0.051 0.000 2.153 47 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 47 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 47 G C 0.095 175.023 174.900 0.047 0.000 0.994 47 G CA 0.213 45.339 45.100 0.044 0.000 0.698 47 G HN 0.583 nan 8.290 nan 0.000 0.521 48 M N 0.735 120.375 119.600 0.067 0.000 2.252 48 M HA 0.198 4.678 4.480 -0.000 0.000 0.321 48 M C 0.733 177.066 176.300 0.055 0.000 1.070 48 M CA 1.010 56.358 55.300 0.078 0.000 1.143 48 M CB 0.262 32.948 32.600 0.142 0.000 1.498 48 M HN 0.125 nan 8.290 nan 0.000 0.445 49 T N 3.075 117.651 114.554 0.036 0.000 2.744 49 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 49 T C -0.314 174.368 174.700 -0.030 0.000 0.957 49 T CA -0.772 61.326 62.100 -0.002 0.000 1.002 49 T CB 0.412 69.275 68.868 -0.008 0.000 0.919 49 T HN 0.534 nan 8.240 nan 0.000 0.468 50 V N 1.585 121.449 119.914 -0.084 0.000 2.919 50 V HA 0.890 5.010 4.120 -0.000 0.000 0.316 50 V C -0.262 175.714 176.094 -0.198 0.000 1.077 50 V CA -0.681 61.504 62.300 -0.192 0.000 0.977 50 V CB 2.162 33.809 31.823 -0.293 0.000 1.039 50 V HN 0.718 nan 8.190 nan 0.000 0.441 51 T N 4.102 118.510 114.554 -0.242 0.000 2.840 51 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 51 T C -0.438 174.105 174.700 -0.261 0.000 0.991 51 T CA -0.051 61.925 62.100 -0.208 0.000 0.964 51 T CB 0.984 69.763 68.868 -0.149 0.000 0.954 51 T HN 0.656 nan 8.240 nan 0.000 0.438 52 I N 3.214 123.614 120.570 -0.285 0.000 2.359 52 I HA 0.373 4.543 4.170 -0.000 0.000 0.294 52 I C 0.258 176.242 176.117 -0.222 0.000 0.987 52 I CA -0.661 60.432 61.300 -0.345 0.000 1.225 52 I CB 1.271 38.922 38.000 -0.583 0.000 1.366 52 I HN 0.286 nan 8.210 nan 0.000 0.466 53 K N 4.158 124.467 120.400 -0.152 0.000 2.265 53 K HA 0.583 4.903 4.320 -0.000 0.000 0.267 53 K C -0.566 176.001 176.600 -0.056 0.000 0.994 53 K CA -0.341 55.893 56.287 -0.088 0.000 0.860 53 K CB 1.743 34.209 32.500 -0.057 0.000 1.099 53 K HN 0.557 nan 8.250 nan 0.000 0.448 54 T N 1.118 115.635 114.554 -0.061 0.000 2.957 54 T HA 0.183 4.533 4.350 -0.000 0.000 0.336 54 T C -0.241 174.429 174.700 -0.050 0.000 1.462 54 T CA -0.698 61.377 62.100 -0.043 0.000 1.073 54 T CB 1.129 69.974 68.868 -0.039 0.000 1.319 54 T HN 0.607 nan 8.240 nan 0.000 0.485 55 N N 1.398 120.077 118.700 -0.035 0.000 2.494 55 N HA 0.253 4.993 4.740 -0.000 0.000 0.182 55 N C 0.721 176.217 175.510 -0.022 0.000 1.076 55 N CA 0.499 53.538 53.050 -0.020 0.000 0.908 55 N CB 0.244 38.729 38.487 -0.002 0.000 0.967 55 N HN 0.622 nan 8.380 nan 0.000 0.449 56 A N 0.259 123.031 122.820 -0.080 0.000 3.245 56 A HA 0.223 4.543 4.320 -0.000 0.000 0.282 56 A C -0.153 177.174 177.584 -0.428 0.000 1.417 56 A CA -0.412 51.507 52.037 -0.197 0.000 1.149 56 A CB -0.447 18.443 19.000 -0.184 0.000 1.155 56 A HN 0.363 nan 8.150 nan 0.000 0.602 57 c N 2.988 121.472 118.600 -0.194 0.000 2.861 57 c HA 0.561 5.131 4.570 -0.000 0.000 0.542 57 c C 0.134 174.191 174.090 -0.055 0.000 1.074 57 c CA -0.264 55.977 56.329 -0.146 0.000 1.232 57 c CB -2.580 39.894 42.510 -0.060 0.000 1.433 57 c HN 0.837 nan 8.230 nan 0.000 0.606 58 H N -0.007 119.075 119.070 0.021 0.000 3.008 58 H HA 0.479 5.035 4.556 -0.000 0.000 0.354 58 H C -0.705 174.649 175.328 0.044 0.000 1.252 58 H CA -0.987 55.077 56.048 0.027 0.000 1.117 58 H CB -0.004 29.777 29.762 0.031 0.000 1.857 58 H HN 0.108 nan 8.280 nan 0.000 0.547 59 N N 0.390 119.213 118.700 0.206 0.000 2.458 59 N HA 0.267 5.007 4.740 -0.000 0.000 0.258 59 N C 1.181 176.838 175.510 0.245 0.000 1.219 59 N CA 1.796 54.940 53.050 0.157 0.000 0.902 59 N CB 0.968 39.522 38.487 0.112 0.000 1.076 59 N HN 1.105 nan 8.380 nan 0.000 0.455 60 G N 0.511 109.437 108.800 0.211 0.000 2.175 60 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 60 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 60 G C 0.493 175.618 174.900 0.374 0.000 0.982 60 G CA 0.083 45.335 45.100 0.253 0.000 0.641 60 G HN 0.868 nan 8.290 nan 0.000 0.527 61 G N 0.091 109.014 108.800 0.207 0.000 2.507 61 G HA2 0.684 4.644 3.960 -0.000 0.000 0.271 61 G HA3 0.684 4.644 3.960 -0.000 0.000 0.271 61 G C 0.607 175.521 174.900 0.023 0.000 1.189 61 G CA 0.422 45.520 45.100 -0.003 0.000 0.859 61 G HN 1.165 nan 8.290 nan 0.000 0.542 62 G N -0.965 107.724 108.800 -0.185 0.000 2.476 62 G HA2 0.674 4.634 3.960 -0.000 0.000 0.286 62 G HA3 0.674 4.634 3.960 -0.000 0.000 0.286 62 G C -0.821 173.915 174.900 -0.273 0.000 1.177 62 G CA -0.498 44.185 45.100 -0.695 0.000 0.870 62 G HN 1.017 nan 8.290 nan 0.000 0.528 63 F N -1.088 118.590 119.950 -0.452 0.000 2.668 63 F HA 0.667 5.193 4.527 -0.000 0.000 0.309 63 F C 0.375 176.062 175.800 -0.188 0.000 1.117 63 F CA -0.591 57.259 58.000 -0.249 0.000 0.951 63 F CB 1.888 40.777 39.000 -0.185 0.000 1.323 63 F HN 0.507 nan 8.300 nan 0.000 0.451 64 S N -1.459 114.257 115.700 0.027 0.000 2.684 64 S HA 0.343 4.812 4.470 -0.000 0.000 0.268 64 S C -0.505 174.174 174.600 0.132 0.000 1.075 64 S CA -0.276 57.913 58.200 -0.018 0.000 1.184 64 S CB -0.264 62.898 63.200 -0.063 0.000 1.129 64 S HN 0.688 nan 8.310 nan 0.000 0.630 65 E N 1.411 121.718 120.200 0.177 0.000 2.151 65 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 65 E C -1.451 175.182 176.600 0.054 0.000 0.936 65 E CA -0.670 55.788 56.400 0.097 0.000 0.777 65 E CB 2.169 31.888 29.700 0.033 0.000 1.108 65 E HN 0.192 nan 8.360 nan 0.000 0.401 66 V N 4.237 124.144 119.914 -0.011 0.000 2.841 66 V HA 0.452 4.572 4.120 -0.000 0.000 0.310 66 V C -0.513 175.378 176.094 -0.339 0.000 1.090 66 V CA -0.772 61.387 62.300 -0.236 0.000 0.930 66 V CB 1.911 33.526 31.823 -0.346 0.000 1.014 66 V HN 0.583 nan 8.190 nan 0.000 0.425 67 I N 3.605 123.924 120.570 -0.419 0.000 2.406 67 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 67 I C -1.215 174.646 176.117 -0.427 0.000 0.999 67 I CA -0.248 60.885 61.300 -0.278 0.000 1.124 67 I CB 1.626 39.547 38.000 -0.132 0.000 1.289 67 I HN 0.429 nan 8.210 nan 0.000 0.441 68 F N 5.670 125.623 119.950 0.004 0.000 2.388 68 F HA 0.559 5.087 4.527 0.000 0.000 0.358 68 F C 0.557 176.358 175.800 0.002 0.000 1.122 68 F CA -0.519 57.484 58.000 0.005 0.000 1.056 68 F CB 0.901 39.909 39.000 0.014 0.000 1.155 68 F HN 0.336 nan 8.300 nan 0.000 0.461 69 R N 0.000 120.570 120.500 0.116 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.142 56.100 0.070 0.000 0.921 69 R CB 0.000 30.314 30.300 0.023 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535