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 1b4f_1_B DATA FIRST_RESID 4 DATA SEQUENCE TRPDYTSFNT VDEWLEAIKM GQYKESFANA GFTSFDVVSQ MMMEDILRVG DATA SEQUENCE VTLAGHQKKI LNSIQVMRAQ MNQIQSV 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 4 T HA 0.000 nan 4.350 nan 0.000 0.000 4 T C 0.000 174.701 174.700 0.002 0.000 0.000 4 T CA 0.000 62.101 62.100 0.001 0.000 0.000 4 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 5 R N 1.561 122.063 120.500 0.003 0.000 2.873 5 R HA 0.704 5.044 4.340 -0.000 0.000 0.264 5 R C -2.672 173.637 176.300 0.014 0.000 1.026 5 R CA -1.907 54.196 56.100 0.004 0.000 1.002 5 R CB -0.612 29.686 30.300 -0.004 0.000 1.174 5 R HN 0.230 nan 8.270 nan 0.000 0.488 6 P HA 0.030 nan 4.420 nan 0.000 0.265 6 P C -0.726 176.608 177.300 0.056 0.000 1.187 6 P CA 0.179 63.299 63.100 0.034 0.000 0.766 6 P CB 0.380 32.104 31.700 0.040 0.000 0.820 7 D N 0.914 121.344 120.400 0.050 0.000 2.449 7 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 7 D C -0.555 175.822 176.300 0.128 0.000 1.149 7 D CA 0.771 54.806 54.000 0.059 0.000 0.878 7 D CB 0.123 40.932 40.800 0.015 0.000 1.198 7 D HN 0.284 nan 8.370 nan 0.000 0.446 8 Y N 0.218 120.498 120.300 -0.032 0.000 2.322 8 Y HA 0.269 4.819 4.550 0.000 0.000 0.324 8 Y C 0.309 176.172 175.900 -0.061 0.000 1.027 8 Y CA -0.555 57.523 58.100 -0.036 0.000 1.179 8 Y CB 1.446 39.899 38.460 -0.011 0.000 1.136 8 Y HN 0.316 nan 8.280 nan 0.000 0.449 9 T N -0.297 114.009 114.554 -0.414 0.000 3.087 9 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 9 T C -0.323 174.073 174.700 -0.506 0.000 0.956 9 T CA 0.384 62.256 62.100 -0.380 0.000 0.894 9 T CB -0.416 68.314 68.868 -0.230 0.000 1.160 9 T HN 0.690 nan 8.240 nan 0.000 0.532 10 S N -0.506 114.754 115.700 -0.732 0.000 2.597 10 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 10 S C -0.376 173.882 174.600 -0.570 0.000 1.132 10 S CA -0.856 56.979 58.200 -0.608 0.000 0.835 10 S CB 0.041 63.100 63.200 -0.235 0.000 1.092 10 S HN -0.138 nan 8.310 nan 0.000 0.457 11 F N 1.618 121.520 119.950 -0.081 0.000 2.234 11 F HA 0.221 4.748 4.527 0.000 0.000 0.299 11 F C 1.254 177.101 175.800 0.077 0.000 1.087 11 F CA 0.458 58.471 58.000 0.021 0.000 1.340 11 F CB -0.478 38.562 39.000 0.066 0.000 1.031 11 F HN 0.495 nan 8.300 nan 0.000 0.500 12 N N -0.574 118.279 118.700 0.255 0.000 2.362 12 N HA 0.283 5.023 4.740 -0.000 0.000 0.299 12 N C -0.024 175.562 175.510 0.127 0.000 1.170 12 N CA -0.215 52.985 53.050 0.251 0.000 0.825 12 N CB 1.565 40.256 38.487 0.341 0.000 1.299 12 N HN -0.050 nan 8.380 nan 0.000 0.502 13 T N -3.022 111.580 114.554 0.081 0.000 2.927 13 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 13 T C 1.433 176.092 174.700 -0.068 0.000 0.998 13 T CA -0.712 61.337 62.100 -0.084 0.000 1.019 13 T CB 0.805 69.669 68.868 -0.007 0.000 1.061 13 T HN 0.058 nan 8.240 nan 0.000 0.518 14 V N 1.132 120.911 119.914 -0.226 0.000 2.407 14 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 14 V C 2.373 178.615 176.094 0.246 0.000 1.055 14 V CA 2.043 64.383 62.300 0.067 0.000 1.049 14 V CB -0.817 31.035 31.823 0.047 0.000 0.662 14 V HN 0.876 nan 8.190 nan 0.000 0.455 15 D N -0.142 120.315 120.400 0.094 0.000 2.117 15 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 15 D C 2.233 178.568 176.300 0.058 0.000 0.987 15 D CA 1.265 55.292 54.000 0.046 0.000 0.829 15 D CB -0.163 40.654 40.800 0.028 0.000 0.961 15 D HN 0.559 nan 8.370 nan 0.000 0.460 16 E N -0.581 119.693 120.200 0.123 0.000 2.153 16 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 16 E C 1.848 178.564 176.600 0.194 0.000 0.988 16 E CA 0.610 57.091 56.400 0.135 0.000 0.811 16 E CB -0.118 29.677 29.700 0.157 0.000 0.746 16 E HN 0.410 nan 8.360 nan 0.000 0.466 17 W N 1.343 122.707 121.300 0.107 0.000 2.407 17 W HA -0.090 4.570 4.660 -0.000 0.000 0.305 17 W C 1.516 178.038 176.519 0.005 0.000 1.196 17 W CA 0.946 58.352 57.345 0.102 0.000 1.311 17 W CB -0.440 29.175 29.460 0.258 0.000 1.135 17 W HN -0.077 nan 8.180 nan 0.000 0.514 18 L N 0.707 121.627 121.223 -0.505 0.000 2.042 18 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 18 L C 2.540 179.150 176.870 -0.434 0.000 1.076 18 L CA 2.073 56.410 54.840 -0.838 0.000 0.749 18 L CB -0.926 40.733 42.059 -0.666 0.000 0.893 18 L HN 0.001 nan 8.230 nan 0.000 0.432 19 E N 0.043 120.109 120.200 -0.224 0.000 2.110 19 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 19 E C 2.148 178.677 176.600 -0.119 0.000 0.988 19 E CA 1.364 57.680 56.400 -0.140 0.000 0.804 19 E CB -0.109 29.550 29.700 -0.067 0.000 0.745 19 E HN 0.425 nan 8.360 nan 0.000 0.458 20 A N 0.727 123.494 122.820 -0.088 0.000 1.933 20 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 20 A C 2.064 179.603 177.584 -0.074 0.000 1.175 20 A CA 1.567 53.580 52.037 -0.040 0.000 0.628 20 A CB -0.796 18.231 19.000 0.045 0.000 0.814 20 A HN 0.474 nan 8.150 nan 0.000 0.444 21 I N -5.651 114.819 120.570 -0.167 0.000 3.855 21 I HA 0.210 4.380 4.170 -0.000 0.000 0.327 21 I C -0.068 175.948 176.117 -0.168 0.000 1.359 21 I CA -0.039 61.172 61.300 -0.148 0.000 1.142 21 I CB 0.111 38.008 38.000 -0.172 0.000 1.041 21 I HN 0.036 nan 8.210 nan 0.000 0.403 22 K N 0.851 121.149 120.400 -0.171 0.000 3.230 22 K HA -0.134 4.186 4.320 -0.000 0.000 0.285 22 K C 0.293 176.756 176.600 -0.229 0.000 1.196 22 K CA 0.731 56.919 56.287 -0.164 0.000 0.838 22 K CB -1.548 30.884 32.500 -0.114 0.000 1.262 22 K HN 0.477 nan 8.250 nan 0.000 0.492 23 M N -0.799 118.632 119.600 -0.282 0.000 2.655 23 M HA 0.099 4.579 4.480 -0.000 0.000 0.311 23 M C 1.735 177.879 176.300 -0.259 0.000 1.229 23 M CA 0.530 55.672 55.300 -0.263 0.000 0.972 23 M CB 0.211 32.642 32.600 -0.280 0.000 1.366 23 M HN 0.232 nan 8.290 nan 0.000 0.500 24 G N 1.405 110.052 108.800 -0.255 0.000 2.479 24 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 24 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 24 G C 1.301 176.076 174.900 -0.208 0.000 1.115 24 G CA 0.592 45.566 45.100 -0.210 0.000 0.757 24 G HN 0.690 nan 8.290 nan 0.000 0.560 25 Q N -0.875 118.734 119.800 -0.319 0.000 2.364 25 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 25 Q C 1.268 177.026 176.000 -0.404 0.000 0.977 25 Q CA 0.997 56.564 55.803 -0.394 0.000 0.885 25 Q CB -0.354 28.055 28.738 -0.549 0.000 0.941 25 Q HN 0.583 nan 8.270 nan 0.000 0.464 26 Y N 0.769 121.030 120.300 -0.065 0.000 2.457 26 Y HA 0.257 4.807 4.550 -0.000 0.000 0.263 26 Y C 1.555 177.497 175.900 0.069 0.000 1.164 26 Y CA -0.555 57.572 58.100 0.045 0.000 1.274 26 Y CB 0.278 38.798 38.460 0.099 0.000 1.097 26 Y HN -0.002 nan 8.280 nan 0.000 0.523 27 K N 0.752 121.186 120.400 0.057 0.000 2.020 27 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 27 K C 1.930 178.629 176.600 0.165 0.000 1.050 27 K CA 2.078 58.404 56.287 0.064 0.000 0.929 27 K CB -0.101 32.401 32.500 0.003 0.000 0.714 27 K HN 0.412 nan 8.250 nan 0.000 0.443 28 E N 0.570 120.847 120.200 0.129 0.000 2.106 28 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 28 E C 1.927 178.640 176.600 0.187 0.000 0.984 28 E CA 1.124 57.602 56.400 0.130 0.000 0.806 28 E CB 0.167 29.915 29.700 0.081 0.000 0.750 28 E HN 0.148 nan 8.360 nan 0.000 0.458 29 S N 0.234 116.081 115.700 0.245 0.000 2.359 29 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 29 S C 1.580 176.359 174.600 0.297 0.000 1.035 29 S CA 1.194 59.550 58.200 0.260 0.000 1.018 29 S CB -0.428 62.972 63.200 0.334 0.000 0.876 29 S HN 0.273 nan 8.310 nan 0.000 0.448 30 F N 1.867 121.927 119.950 0.183 0.000 2.134 30 F HA -0.075 4.452 4.527 0.000 0.000 0.299 30 F C 2.550 178.495 175.800 0.242 0.000 1.097 30 F CA 0.794 58.943 58.000 0.247 0.000 1.264 30 F CB -0.908 38.232 39.000 0.234 0.000 1.001 30 F HN 0.173 nan 8.300 nan 0.000 0.479 31 A N 0.125 123.153 122.820 0.346 0.000 1.858 31 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 31 A C 2.012 179.669 177.584 0.122 0.000 1.190 31 A CA 2.033 54.188 52.037 0.196 0.000 0.617 31 A CB -1.241 17.843 19.000 0.141 0.000 0.827 31 A HN 0.487 nan 8.150 nan 0.000 0.443 32 N N 0.008 118.780 118.700 0.120 0.000 2.192 32 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 32 N C 1.492 177.033 175.510 0.051 0.000 1.013 32 N CA 0.964 54.059 53.050 0.074 0.000 0.863 32 N CB -0.204 38.330 38.487 0.079 0.000 0.990 32 N HN 0.515 nan 8.380 nan 0.000 0.430 33 A N 0.022 122.894 122.820 0.086 0.000 2.251 33 A HA 0.373 4.693 4.320 -0.000 0.000 0.209 33 A C 1.522 178.999 177.584 -0.178 0.000 1.187 33 A CA 0.618 52.678 52.037 0.039 0.000 0.823 33 A CB -0.179 18.950 19.000 0.214 0.000 0.846 33 A HN 0.342 nan 8.150 nan 0.000 0.486 34 G N -1.770 106.950 108.800 -0.135 0.000 2.159 34 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 34 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 34 G C -0.013 174.663 174.900 -0.373 0.000 0.977 34 G CA 0.210 45.151 45.100 -0.264 0.000 0.652 34 G HN 0.401 nan 8.290 nan 0.000 0.531 35 F N 2.383 122.365 119.950 0.052 0.000 2.573 35 F HA 0.416 4.943 4.527 -0.000 0.000 0.349 35 F C 1.834 177.738 175.800 0.172 0.000 1.213 35 F CA 0.458 58.519 58.000 0.103 0.000 1.300 35 F CB 0.559 39.610 39.000 0.085 0.000 1.661 35 F HN 0.147 nan 8.300 nan 0.000 0.616 36 T N -3.660 110.968 114.554 0.122 0.000 3.069 36 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 36 T C 0.599 175.268 174.700 -0.051 0.000 1.053 36 T CA 0.225 62.361 62.100 0.061 0.000 0.964 36 T CB -0.098 68.775 68.868 0.008 0.000 1.005 36 T HN 0.270 nan 8.240 nan 0.000 0.532 37 S N -0.482 115.184 115.700 -0.057 0.000 2.599 37 S HA 0.646 5.116 4.470 -0.000 0.000 0.287 37 S C 0.015 174.535 174.600 -0.134 0.000 1.105 37 S CA -0.870 57.212 58.200 -0.196 0.000 0.899 37 S CB 0.868 63.989 63.200 -0.132 0.000 1.100 37 S HN -0.092 nan 8.310 nan 0.000 0.482 38 F N 1.198 121.096 119.950 -0.086 0.000 2.269 38 F HA 0.042 4.569 4.527 -0.000 0.000 0.301 38 F C 2.150 177.889 175.800 -0.102 0.000 1.082 38 F CA 1.037 58.946 58.000 -0.152 0.000 1.360 38 F CB -0.939 37.932 39.000 -0.216 0.000 1.041 38 F HN 0.806 nan 8.300 nan 0.000 0.512 39 D N 0.466 120.915 120.400 0.081 0.000 2.104 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 39 D C 2.209 178.544 176.300 0.058 0.000 0.994 39 D CA 1.835 55.858 54.000 0.039 0.000 0.830 39 D CB 0.041 40.840 40.800 -0.003 0.000 0.959 39 D HN 0.125 nan 8.370 nan 0.000 0.452 40 V N -1.947 118.014 119.914 0.079 0.000 2.649 40 V HA -0.027 4.093 4.120 -0.000 0.000 0.248 40 V C 2.286 178.535 176.094 0.259 0.000 1.054 40 V CA 0.881 63.265 62.300 0.140 0.000 1.073 40 V CB -0.531 31.343 31.823 0.084 0.000 0.699 40 V HN 0.102 nan 8.190 nan 0.000 0.463 41 V N 2.377 122.443 119.914 0.253 0.000 2.427 41 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 41 V C 3.077 179.221 176.094 0.082 0.000 1.051 41 V CA 2.380 64.815 62.300 0.225 0.000 1.048 41 V CB -0.717 31.221 31.823 0.191 0.000 0.666 41 V HN 0.834 nan 8.190 nan 0.000 0.456 42 S N -0.068 115.657 115.700 0.042 0.000 2.469 42 S HA -0.249 4.221 4.470 -0.000 0.000 0.238 42 S C 1.651 176.257 174.600 0.011 0.000 0.998 42 S CA 1.401 59.593 58.200 -0.012 0.000 0.957 42 S CB -0.397 62.785 63.200 -0.030 0.000 0.764 42 S HN 0.752 nan 8.310 nan 0.000 0.514 43 Q N 0.108 119.937 119.800 0.048 0.000 2.319 43 Q HA 0.356 4.696 4.340 -0.000 0.000 0.202 43 Q C -0.055 175.971 176.000 0.043 0.000 0.896 43 Q CA -0.185 55.646 55.803 0.045 0.000 0.942 43 Q CB 0.043 28.818 28.738 0.062 0.000 1.083 43 Q HN 0.616 nan 8.270 nan 0.000 0.510 44 M N 0.981 120.594 119.600 0.022 0.000 2.245 44 M HA 0.107 4.587 4.480 -0.000 0.000 0.344 44 M C -0.008 176.263 176.300 -0.048 0.000 1.170 44 M CA 0.688 55.953 55.300 -0.059 0.000 1.135 44 M CB 0.495 32.973 32.600 -0.204 0.000 1.574 44 M HN 0.065 nan 8.290 nan 0.000 0.452 45 M N 1.513 121.077 119.600 -0.059 0.000 2.861 45 M HA 0.306 4.786 4.480 -0.000 0.000 0.294 45 M C 0.790 177.052 176.300 -0.064 0.000 1.185 45 M CA -0.637 54.638 55.300 -0.041 0.000 0.809 45 M CB 0.909 33.496 32.600 -0.022 0.000 1.722 45 M HN 0.817 nan 8.290 nan 0.000 0.496 46 M N 1.472 121.045 119.600 -0.044 0.000 2.149 46 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 46 M C 1.758 178.019 176.300 -0.064 0.000 1.064 46 M CA 2.076 57.346 55.300 -0.050 0.000 1.102 46 M CB -0.529 32.053 32.600 -0.030 0.000 1.369 46 M HN 0.663 nan 8.290 nan 0.000 0.408 47 E N -1.190 118.979 120.200 -0.052 0.000 2.150 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 47 E C 1.082 177.639 176.600 -0.073 0.000 0.985 47 E CA 1.515 57.886 56.400 -0.048 0.000 0.814 47 E CB -0.701 28.984 29.700 -0.025 0.000 0.752 47 E HN 0.551 nan 8.360 nan 0.000 0.466 48 D N 1.310 121.643 120.400 -0.110 0.000 2.149 48 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 48 D C 2.202 178.302 176.300 -0.333 0.000 0.972 48 D CA 0.781 54.663 54.000 -0.198 0.000 0.835 48 D CB -0.131 40.507 40.800 -0.271 0.000 0.966 48 D HN 0.299 nan 8.370 nan 0.000 0.476 49 I N 0.863 121.255 120.570 -0.296 0.000 2.252 49 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 49 I C 2.492 178.484 176.117 -0.208 0.000 1.102 49 I CA 0.618 61.741 61.300 -0.295 0.000 1.385 49 I CB -0.079 37.814 38.000 -0.178 0.000 1.064 49 I HN -0.056 nan 8.210 nan 0.000 0.414 50 L N 0.285 121.428 121.223 -0.133 0.000 2.046 50 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 50 L C 2.780 179.608 176.870 -0.070 0.000 1.077 50 L CA 1.415 56.206 54.840 -0.082 0.000 0.747 50 L CB -0.575 41.453 42.059 -0.052 0.000 0.896 50 L HN 0.259 nan 8.230 nan 0.000 0.432 51 R N -0.098 120.355 120.500 -0.077 0.000 2.120 51 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 51 R C 2.045 178.324 176.300 -0.036 0.000 1.123 51 R CA 1.220 57.296 56.100 -0.039 0.000 0.975 51 R CB -0.082 30.211 30.300 -0.012 0.000 0.866 51 R HN 0.173 nan 8.270 nan 0.000 0.446 52 V N -0.220 119.627 119.914 -0.111 0.000 2.667 52 V HA 0.027 4.147 4.120 -0.000 0.000 0.252 52 V C 1.428 177.511 176.094 -0.019 0.000 1.065 52 V CA 1.608 63.840 62.300 -0.113 0.000 1.083 52 V CB 0.167 31.749 31.823 -0.401 0.000 0.692 52 V HN 0.763 nan 8.190 nan 0.000 0.468 53 G N -0.617 108.165 108.800 -0.030 0.000 2.151 53 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.140 53 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.140 53 G C -0.007 174.927 174.900 0.058 0.000 1.020 53 G CA -0.134 44.996 45.100 0.050 0.000 0.688 53 G HN 0.323 nan 8.290 nan 0.000 0.500 54 V N 2.673 122.522 119.914 -0.109 0.000 2.322 54 V HA 0.451 4.571 4.120 -0.000 0.000 0.258 54 V C 1.563 177.630 176.094 -0.045 0.000 1.074 54 V CA 0.906 63.086 62.300 -0.201 0.000 0.909 54 V CB 0.521 32.101 31.823 -0.405 0.000 1.090 54 V HN 0.626 nan 8.190 nan 0.000 0.486 55 T N 1.799 116.376 114.554 0.039 0.000 3.014 55 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 55 T C 0.535 175.229 174.700 -0.011 0.000 1.060 55 T CA -0.013 62.094 62.100 0.013 0.000 1.040 55 T CB 0.046 68.930 68.868 0.025 0.000 0.971 55 T HN 0.296 nan 8.240 nan 0.000 0.497 56 L N 1.819 123.024 121.223 -0.029 0.000 2.367 56 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 56 L C 1.893 178.704 176.870 -0.099 0.000 1.129 56 L CA -0.480 54.283 54.840 -0.127 0.000 0.839 56 L CB 0.687 42.525 42.059 -0.368 0.000 1.133 56 L HN 0.221 nan 8.230 nan 0.000 0.453 57 A N 3.483 126.258 122.820 -0.075 0.000 1.940 57 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 57 A C 2.129 179.704 177.584 -0.016 0.000 1.176 57 A CA 1.830 53.846 52.037 -0.036 0.000 0.631 57 A CB -0.924 18.060 19.000 -0.027 0.000 0.814 57 A HN 0.962 nan 8.150 nan 0.000 0.446 58 G N -1.302 107.473 108.800 -0.041 0.000 2.422 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 58 G C 1.389 176.378 174.900 0.148 0.000 1.146 58 G CA 1.123 46.242 45.100 0.030 0.000 0.769 58 G HN 0.811 nan 8.290 nan 0.000 0.547 59 H N -0.296 118.798 119.070 0.039 0.000 2.428 59 H HA 0.033 4.589 4.556 0.000 0.000 0.296 59 H C 2.836 178.160 175.328 -0.006 0.000 1.062 59 H CA 0.849 56.923 56.048 0.044 0.000 1.350 59 H CB 0.257 30.087 29.762 0.114 0.000 1.403 59 H HN 0.390 nan 8.280 nan 0.000 0.533 60 Q N 0.901 120.760 119.800 0.098 0.000 2.119 60 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 60 Q C 2.217 178.246 176.000 0.049 0.000 0.972 60 Q CA 0.985 56.809 55.803 0.035 0.000 0.847 60 Q CB 0.133 28.872 28.738 0.002 0.000 0.903 60 Q HN 0.337 nan 8.270 nan 0.000 0.433 61 K N 1.173 121.605 120.400 0.054 0.000 2.057 61 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 61 K C 1.985 178.624 176.600 0.064 0.000 1.050 61 K CA 1.290 57.607 56.287 0.049 0.000 0.935 61 K CB 0.095 32.620 32.500 0.041 0.000 0.715 61 K HN -0.121 nan 8.250 nan 0.000 0.439 62 K N 1.091 121.539 120.400 0.080 0.000 2.026 62 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 62 K C 1.926 178.588 176.600 0.103 0.000 1.048 62 K CA 1.483 57.816 56.287 0.077 0.000 0.929 62 K CB -0.150 32.388 32.500 0.062 0.000 0.713 62 K HN 0.183 nan 8.250 nan 0.000 0.439 63 I N 0.376 121.010 120.570 0.107 0.000 2.202 63 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 63 I C 2.067 178.307 176.117 0.205 0.000 1.091 63 I CA 1.045 62.465 61.300 0.200 0.000 1.368 63 I CB -0.233 37.867 38.000 0.167 0.000 1.058 63 I HN 0.144 nan 8.210 nan 0.000 0.410 64 L N 0.711 122.003 121.223 0.116 0.000 2.079 64 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 64 L C 2.488 179.400 176.870 0.069 0.000 1.081 64 L CA 1.426 56.312 54.840 0.077 0.000 0.752 64 L CB -0.800 41.284 42.059 0.042 0.000 0.896 64 L HN 0.459 nan 8.230 nan 0.000 0.433 65 N N -0.412 118.333 118.700 0.076 0.000 2.142 65 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 65 N C 1.853 177.403 175.510 0.066 0.000 1.023 65 N CA 1.642 54.728 53.050 0.060 0.000 0.852 65 N CB 0.156 38.678 38.487 0.058 0.000 0.998 65 N HN 0.189 nan 8.380 nan 0.000 0.424 66 S N 0.914 116.692 115.700 0.130 0.000 2.368 66 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 66 S C 2.069 176.664 174.600 -0.008 0.000 1.030 66 S CA 0.596 58.874 58.200 0.131 0.000 0.999 66 S CB -0.107 63.358 63.200 0.441 0.000 0.844 66 S HN 0.321 nan 8.310 nan 0.000 0.459 67 I N 1.448 122.035 120.570 0.028 0.000 2.286 67 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 67 I C 2.733 178.819 176.117 -0.051 0.000 1.115 67 I CA 1.300 62.574 61.300 -0.044 0.000 1.392 67 I CB -0.318 37.691 38.000 0.015 0.000 1.065 67 I HN 0.385 nan 8.210 nan 0.000 0.418 68 Q N 0.683 120.472 119.800 -0.019 0.000 2.224 68 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 68 Q C 2.224 178.198 176.000 -0.043 0.000 0.970 68 Q CA 1.276 57.065 55.803 -0.025 0.000 0.865 68 Q CB 0.242 28.976 28.738 -0.007 0.000 0.922 68 Q HN 0.372 nan 8.270 nan 0.000 0.445 69 V N 0.718 120.600 119.914 -0.053 0.000 2.379 69 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 69 V C 2.309 178.332 176.094 -0.118 0.000 1.044 69 V CA 1.545 63.802 62.300 -0.070 0.000 1.036 69 V CB -0.429 31.358 31.823 -0.060 0.000 0.664 69 V HN 0.422 nan 8.190 nan 0.000 0.453 70 M N -0.604 118.890 119.600 -0.177 0.000 2.080 70 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 70 M C 2.459 178.672 176.300 -0.145 0.000 1.068 70 M CA 2.024 57.182 55.300 -0.236 0.000 1.109 70 M CB -0.457 31.949 32.600 -0.323 0.000 1.342 70 M HN 0.203 nan 8.290 nan 0.000 0.405 71 R N -0.104 120.335 120.500 -0.101 0.000 2.075 71 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 71 R C 2.362 178.630 176.300 -0.055 0.000 1.126 71 R CA 1.426 57.487 56.100 -0.065 0.000 0.963 71 R CB -0.565 29.708 30.300 -0.045 0.000 0.858 71 R HN 0.384 nan 8.270 nan 0.000 0.435 72 A N 1.244 124.032 122.820 -0.053 0.000 1.902 72 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 72 A C 2.068 179.625 177.584 -0.045 0.000 1.181 72 A CA 1.288 53.301 52.037 -0.041 0.000 0.623 72 A CB -0.403 18.576 19.000 -0.036 0.000 0.818 72 A HN 0.334 nan 8.150 nan 0.000 0.443 73 Q N -1.039 118.724 119.800 -0.062 0.000 2.050 73 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 73 Q C 2.218 178.187 176.000 -0.052 0.000 0.980 73 Q CA 1.783 57.550 55.803 -0.061 0.000 0.840 73 Q CB -0.300 28.385 28.738 -0.089 0.000 0.898 73 Q HN 0.732 nan 8.270 nan 0.000 0.424 74 M N 0.513 120.075 119.600 -0.062 0.000 2.159 74 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 74 M C 1.565 177.846 176.300 -0.032 0.000 1.063 74 M CA 1.059 56.330 55.300 -0.047 0.000 1.110 74 M CB -0.190 32.380 32.600 -0.050 0.000 1.374 74 M HN 0.133 nan 8.290 nan 0.000 0.411 75 N N 0.123 118.804 118.700 -0.030 0.000 2.244 75 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 75 N C 1.623 177.123 175.510 -0.017 0.000 1.016 75 N CA 1.061 54.099 53.050 -0.021 0.000 0.866 75 N CB -0.225 38.250 38.487 -0.020 0.000 0.980 75 N HN 0.504 nan 8.380 nan 0.000 0.430 76 Q N 0.603 120.392 119.800 -0.019 0.000 1.993 76 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 76 Q C 2.145 178.139 176.000 -0.009 0.000 0.984 76 Q CA 1.185 56.980 55.803 -0.014 0.000 0.837 76 Q CB -0.172 28.556 28.738 -0.015 0.000 0.902 76 Q HN 0.345 nan 8.270 nan 0.000 0.423 77 I N 0.825 121.389 120.570 -0.009 0.000 2.151 77 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 77 I C 2.417 178.533 176.117 -0.003 0.000 1.080 77 I CA 1.498 62.796 61.300 -0.003 0.000 1.339 77 I CB -0.424 37.575 38.000 -0.003 0.000 1.039 77 I HN 0.303 nan 8.210 nan 0.000 0.409 78 Q N 0.334 120.129 119.800 -0.007 0.000 2.181 78 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 78 Q C 2.221 178.219 176.000 -0.004 0.000 0.980 78 Q CA 1.896 57.696 55.803 -0.006 0.000 0.862 78 Q CB -0.263 28.470 28.738 -0.009 0.000 0.905 78 Q HN 0.637 nan 8.270 nan 0.000 0.429 79 S N -0.338 115.359 115.700 -0.004 0.000 2.603 79 S HA 0.007 4.477 4.470 -0.000 0.000 0.229 79 S C 1.062 175.661 174.600 -0.001 0.000 0.972 79 S CA -0.361 57.837 58.200 -0.003 0.000 0.935 79 S CB -0.368 62.830 63.200 -0.004 0.000 0.769 79 S HN 0.092 nan 8.310 nan 0.000 0.536 80 V N 0.000 119.914 119.914 0.001 0.000 0.000 80 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 80 V CA 0.000 62.302 62.300 0.003 0.000 0.000 80 V CB 0.000 31.826 31.823 0.006 0.000 0.000 80 V HN 0.000 nan 8.190 nan 0.000 0.000