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 1jr8_1_B DATA FIRST_RESID 8 DATA SEQUENCE DKVKKEVGRA SWKYFHTLLA RFPDEPTPEE REKLHTFIGL YAELYPCGEC DATA SEQUENCE SYHFVKLIEK YPVQTSSRTA AAMWGcHIHN KVNEYLKKDI YDcATILEDY DATA SEQUENCE DCGCS 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.315 176.300 0.026 0.000 2.045 8 D CA 0.000 54.014 54.000 0.023 0.000 0.868 8 D CB 0.000 40.813 40.800 0.023 0.000 0.688 9 K N 1.659 122.071 120.400 0.019 0.000 2.001 9 K HA 0.044 4.408 4.320 0.073 0.000 0.208 9 K C 2.041 178.653 176.600 0.020 0.000 1.048 9 K CA 2.158 58.458 56.287 0.022 0.000 0.932 9 K CB -0.598 31.911 32.500 0.016 0.000 0.715 9 K HN 0.082 nan 8.250 nan 0.000 0.437 10 V N 1.546 121.465 119.914 0.009 0.000 2.343 10 V HA -0.214 3.950 4.120 0.073 0.000 0.247 10 V C 2.467 178.561 176.094 0.000 0.000 1.051 10 V CA 2.111 64.410 62.300 -0.000 0.000 1.036 10 V CB -0.559 31.255 31.823 -0.015 0.000 0.654 10 V HN 0.442 nan 8.190 nan 0.000 0.451 11 K N 0.366 120.769 120.400 0.006 0.000 2.063 11 K HA -0.252 4.112 4.320 0.073 0.000 0.208 11 K C 2.232 178.858 176.600 0.044 0.000 1.048 11 K CA 1.809 58.106 56.287 0.015 0.000 0.928 11 K CB -0.130 32.386 32.500 0.028 0.000 0.713 11 K HN 0.402 nan 8.250 nan 0.000 0.442 12 K N 0.324 120.757 120.400 0.055 0.000 2.097 12 K HA -0.113 4.251 4.320 0.073 0.000 0.205 12 K C 2.026 178.676 176.600 0.084 0.000 1.050 12 K CA 1.556 57.892 56.287 0.081 0.000 0.938 12 K CB 0.043 32.589 32.500 0.076 0.000 0.718 12 K HN 0.296 nan 8.250 nan 0.000 0.442 13 E N 0.410 120.645 120.200 0.058 0.000 2.072 13 E HA -0.144 4.250 4.350 0.073 0.000 0.191 13 E C 2.012 178.642 176.600 0.049 0.000 0.985 13 E CA 1.046 57.480 56.400 0.056 0.000 0.801 13 E CB 0.019 29.740 29.700 0.035 0.000 0.750 13 E HN 0.021 nan 8.360 nan 0.000 0.452 14 V N 1.040 120.965 119.914 0.019 0.000 2.427 14 V HA -0.183 3.981 4.120 0.073 0.000 0.248 14 V C 2.333 178.439 176.094 0.020 0.000 1.051 14 V CA 1.959 64.249 62.300 -0.015 0.000 1.048 14 V CB -0.896 30.876 31.823 -0.085 0.000 0.666 14 V HN 0.402 nan 8.190 nan 0.000 0.456 15 G N -0.162 108.673 108.800 0.058 0.000 2.421 15 G HA2 -0.233 3.771 3.960 0.073 0.000 0.216 15 G HA3 -0.233 3.771 3.960 0.073 0.000 0.216 15 G C 1.742 176.712 174.900 0.117 0.000 1.171 15 G CA 0.687 45.813 45.100 0.042 0.000 0.775 15 G HN 0.421 nan 8.290 nan 0.000 0.543 16 R N 0.525 121.151 120.500 0.211 0.000 2.073 16 R HA -0.008 4.376 4.340 0.073 0.000 0.234 16 R C 3.037 179.493 176.300 0.260 0.000 1.134 16 R CA 1.218 57.491 56.100 0.289 0.000 0.952 16 R CB -0.433 29.994 30.300 0.212 0.000 0.850 16 R HN 0.354 nan 8.270 nan 0.000 0.433 17 A N 0.692 123.613 122.820 0.169 0.000 1.902 17 A HA -0.156 4.207 4.320 0.073 0.000 0.217 17 A C 2.240 179.942 177.584 0.197 0.000 1.181 17 A CA 1.801 53.936 52.037 0.163 0.000 0.623 17 A CB -0.455 18.599 19.000 0.091 0.000 0.818 17 A HN 0.244 nan 8.150 nan 0.000 0.443 18 S N -1.271 114.499 115.700 0.116 0.000 2.368 18 S HA -0.206 4.308 4.470 0.073 0.000 0.225 18 S C 1.610 176.295 174.600 0.142 0.000 1.030 18 S CA 1.372 59.645 58.200 0.121 0.000 0.999 18 S CB -0.524 62.668 63.200 -0.013 0.000 0.844 18 S HN 0.783 nan 8.310 nan 0.000 0.459 19 W N 1.779 123.120 121.300 0.069 0.000 2.381 19 W HA -0.084 4.615 4.660 0.065 0.000 0.301 19 W C 2.519 179.140 176.519 0.171 0.000 1.205 19 W CA 0.775 58.108 57.345 -0.021 0.000 1.285 19 W CB -0.170 29.279 29.460 -0.018 0.000 1.133 19 W HN 0.165 nan 8.180 nan 0.000 0.521 20 K N 0.383 121.087 120.400 0.508 0.000 2.032 20 K HA -0.290 4.074 4.320 0.073 0.000 0.209 20 K C 1.934 178.759 176.600 0.374 0.000 1.048 20 K CA 1.971 58.553 56.287 0.492 0.000 0.927 20 K CB -1.226 31.524 32.500 0.416 0.000 0.712 20 K HN 0.295 nan 8.250 nan 0.000 0.441 21 Y N 0.025 120.465 120.300 0.234 0.000 2.145 21 Y HA -0.178 4.403 4.550 0.051 0.000 0.286 21 Y C 1.912 177.907 175.900 0.159 0.000 1.145 21 Y CA 1.971 60.184 58.100 0.187 0.000 1.148 21 Y CB -0.867 37.705 38.460 0.186 0.000 0.981 21 Y HN 0.147 nan 8.280 nan 0.000 0.507 22 F N 0.857 120.643 119.950 -0.274 0.000 2.043 22 F HA -0.319 4.250 4.527 0.070 0.000 0.297 22 F C 2.570 178.103 175.800 -0.446 0.000 1.121 22 F CA 2.561 60.268 58.000 -0.487 0.000 1.199 22 F CB -0.809 37.952 39.000 -0.398 0.000 0.968 22 F HN 0.179 nan 8.300 nan 0.000 0.478 23 H N -0.830 118.126 119.070 -0.190 0.000 2.423 23 H HA -0.072 4.524 4.556 0.067 0.000 0.297 23 H C 2.237 177.327 175.328 -0.395 0.000 1.075 23 H CA 1.808 57.534 56.048 -0.537 0.000 1.342 23 H CB -0.912 28.073 29.762 -1.295 0.000 1.395 23 H HN 0.303 nan 8.280 nan 0.000 0.530 24 T N 1.680 116.170 114.554 -0.108 0.000 2.821 24 T HA -0.075 4.319 4.350 0.073 0.000 0.267 24 T C 2.283 176.939 174.700 -0.074 0.000 1.046 24 T CA 0.654 62.779 62.100 0.042 0.000 1.139 24 T CB -0.336 68.621 68.868 0.148 0.000 0.871 24 T HN 0.207 nan 8.240 nan 0.000 0.454 25 L N 0.706 121.779 121.223 -0.251 0.000 2.017 25 L HA -0.046 4.338 4.340 0.073 0.000 0.208 25 L C 2.194 178.934 176.870 -0.217 0.000 1.073 25 L CA 1.460 56.121 54.840 -0.298 0.000 0.745 25 L CB -0.323 41.390 42.059 -0.577 0.000 0.894 25 L HN 0.242 nan 8.230 nan 0.000 0.432 26 L N -0.202 120.846 121.223 -0.293 0.000 2.083 26 L HA -0.153 4.231 4.340 0.073 0.000 0.209 26 L C 2.751 179.610 176.870 -0.019 0.000 1.083 26 L CA 0.988 55.708 54.840 -0.199 0.000 0.752 26 L CB -0.819 41.074 42.059 -0.277 0.000 0.899 26 L HN 0.350 nan 8.230 nan 0.000 0.433 27 A N -0.592 122.226 122.820 -0.003 0.000 2.121 27 A HA -0.088 4.275 4.320 0.073 0.000 0.218 27 A C 2.052 179.681 177.584 0.074 0.000 1.154 27 A CA 1.026 53.104 52.037 0.068 0.000 0.679 27 A CB -0.211 18.856 19.000 0.112 0.000 0.795 27 A HN 0.226 nan 8.150 nan 0.000 0.458 28 R N -1.728 118.808 120.500 0.059 0.000 2.362 28 R HA 0.259 4.642 4.340 0.073 0.000 0.227 28 R C -0.262 176.081 176.300 0.073 0.000 0.905 28 R CA -0.646 55.486 56.100 0.053 0.000 1.067 28 R CB -0.854 29.464 30.300 0.030 0.000 1.078 28 R HN 0.473 nan 8.270 nan 0.000 0.516 29 F N 2.923 122.835 119.950 -0.064 0.000 2.545 29 F HA 0.189 4.756 4.527 0.066 0.000 0.348 29 F C -1.807 173.969 175.800 -0.040 0.000 1.163 29 F CA -2.415 55.545 58.000 -0.067 0.000 1.331 29 F CB 0.401 39.355 39.000 -0.076 0.000 1.138 29 F HN -0.078 nan 8.300 nan 0.000 0.602 30 P HA 0.019 nan 4.420 nan 0.000 0.269 30 P C -0.039 177.121 177.300 -0.233 0.000 1.215 30 P CA 0.123 62.988 63.100 -0.392 0.000 0.780 30 P CB 0.597 32.005 31.700 -0.488 0.000 0.898 31 D N 0.942 121.275 120.400 -0.112 0.000 2.183 31 D HA -0.083 4.601 4.640 0.073 0.000 0.203 31 D C 0.056 176.326 176.300 -0.050 0.000 0.969 31 D CA 1.425 55.400 54.000 -0.041 0.000 0.842 31 D CB 0.331 41.118 40.800 -0.023 0.000 0.957 31 D HN 0.551 nan 8.370 nan 0.000 0.484 32 E N 1.506 121.649 120.200 -0.095 0.000 2.873 32 E HA 0.211 4.605 4.350 0.073 0.000 0.232 32 E C -2.365 174.156 176.600 -0.132 0.000 1.123 32 E CA -1.363 54.989 56.400 -0.080 0.000 0.809 32 E CB 2.029 31.697 29.700 -0.053 0.000 1.366 32 E HN 0.165 nan 8.360 nan 0.000 0.400 33 P HA 0.006 nan 4.420 nan 0.000 0.274 33 P C 0.230 177.468 177.300 -0.103 0.000 1.231 33 P CA -0.129 62.827 63.100 -0.240 0.000 0.790 33 P CB 0.937 32.438 31.700 -0.331 0.000 0.951 34 T N -1.196 113.303 114.554 -0.091 0.000 2.816 34 T HA 0.247 4.641 4.350 0.073 0.000 0.282 34 T C -1.814 172.881 174.700 -0.009 0.000 0.993 34 T CA -1.608 60.467 62.100 -0.043 0.000 0.994 34 T CB -0.001 68.844 68.868 -0.040 0.000 1.025 34 T HN 0.146 nan 8.240 nan 0.000 0.529 35 P HA -0.115 nan 4.420 nan 0.000 0.216 35 P C 1.531 178.846 177.300 0.025 0.000 1.150 35 P CA 1.291 64.397 63.100 0.010 0.000 0.837 35 P CB -0.034 31.666 31.700 0.000 0.000 0.786 36 E N 0.251 120.463 120.200 0.020 0.000 2.106 36 E HA -0.189 4.205 4.350 0.073 0.000 0.192 36 E C 1.664 178.300 176.600 0.061 0.000 0.984 36 E CA 1.002 57.422 56.400 0.033 0.000 0.806 36 E CB -0.875 28.838 29.700 0.021 0.000 0.750 36 E HN 0.301 nan 8.360 nan 0.000 0.458 37 E N 0.914 121.147 120.200 0.055 0.000 2.106 37 E HA -0.105 4.289 4.350 0.073 0.000 0.192 37 E C 2.272 179.035 176.600 0.271 0.000 0.984 37 E CA 0.708 57.172 56.400 0.107 0.000 0.806 37 E CB -0.042 29.634 29.700 -0.041 0.000 0.750 37 E HN 0.255 nan 8.360 nan 0.000 0.458 38 R N 0.826 121.460 120.500 0.223 0.000 2.081 38 R HA -0.151 4.232 4.340 0.073 0.000 0.235 38 R C 2.371 178.752 176.300 0.134 0.000 1.131 38 R CA 1.322 57.561 56.100 0.232 0.000 0.960 38 R CB -0.195 30.178 30.300 0.122 0.000 0.856 38 R HN 0.218 nan 8.270 nan 0.000 0.436 39 E N 1.271 121.532 120.200 0.101 0.000 2.110 39 E HA -0.192 4.202 4.350 0.073 0.000 0.193 39 E C 1.625 178.309 176.600 0.141 0.000 0.988 39 E CA 1.228 57.687 56.400 0.099 0.000 0.804 39 E CB 0.197 29.935 29.700 0.063 0.000 0.745 39 E HN 0.217 nan 8.360 nan 0.000 0.458 40 K N 0.160 120.640 120.400 0.134 0.000 2.057 40 K HA -0.166 4.198 4.320 0.073 0.000 0.207 40 K C 2.226 178.914 176.600 0.147 0.000 1.049 40 K CA 1.094 57.464 56.287 0.138 0.000 0.931 40 K CB -0.189 32.385 32.500 0.123 0.000 0.714 40 K HN 0.136 nan 8.250 nan 0.000 0.440 41 L N 0.696 121.980 121.223 0.101 0.000 2.056 41 L HA -0.173 4.211 4.340 0.073 0.000 0.207 41 L C 2.277 179.152 176.870 0.009 0.000 1.078 41 L CA 1.919 56.736 54.840 -0.039 0.000 0.749 41 L CB -0.657 41.131 42.059 -0.451 0.000 0.901 41 L HN 0.222 nan 8.230 nan 0.000 0.433 42 H N -1.096 117.933 119.070 -0.068 0.000 2.290 42 H HA -0.147 4.452 4.556 0.073 0.000 0.298 42 H C 1.976 177.303 175.328 -0.001 0.000 1.087 42 H CA 2.480 58.482 56.048 -0.078 0.000 1.291 42 H CB -0.296 29.424 29.762 -0.068 0.000 1.369 42 H HN 0.343 nan 8.280 nan 0.000 0.492 43 T N 0.359 114.941 114.554 0.047 0.000 2.746 43 T HA -0.161 4.232 4.350 0.073 0.000 0.267 43 T C 1.720 176.444 174.700 0.040 0.000 1.039 43 T CA 1.281 63.393 62.100 0.019 0.000 1.142 43 T CB -0.630 68.303 68.868 0.108 0.000 0.866 43 T HN 0.339 nan 8.240 nan 0.000 0.444 44 F N 2.021 121.964 119.950 -0.011 0.000 2.095 44 F HA -0.119 4.454 4.527 0.077 0.000 0.298 44 F C 1.931 177.780 175.800 0.081 0.000 1.104 44 F CA 1.048 59.073 58.000 0.042 0.000 1.232 44 F CB -0.380 38.639 39.000 0.032 0.000 0.987 44 F HN 0.010 nan 8.300 nan 0.000 0.475 45 I N 0.889 121.446 120.570 -0.021 0.000 2.286 45 I HA -0.207 4.007 4.170 0.073 0.000 0.248 45 I C 2.799 178.910 176.117 -0.009 0.000 1.115 45 I CA 1.516 62.803 61.300 -0.022 0.000 1.392 45 I CB -2.282 35.710 38.000 -0.014 0.000 1.065 45 I HN 0.332 nan 8.210 nan 0.000 0.418 46 G N 0.838 109.565 108.800 -0.121 0.000 2.418 46 G HA2 -0.185 3.819 3.960 0.073 0.000 0.217 46 G HA3 -0.185 3.819 3.960 0.073 0.000 0.217 46 G C 1.824 176.699 174.900 -0.041 0.000 1.158 46 G CA 0.372 45.416 45.100 -0.094 0.000 0.771 46 G HN 0.333 nan 8.290 nan 0.000 0.545 47 L N -1.112 120.066 121.223 -0.076 0.000 2.156 47 L HA 0.020 4.404 4.340 0.073 0.000 0.208 47 L C 2.538 179.351 176.870 -0.094 0.000 1.095 47 L CA 0.825 55.621 54.840 -0.073 0.000 0.770 47 L CB -0.444 41.576 42.059 -0.064 0.000 0.914 47 L HN 0.293 nan 8.230 nan 0.000 0.439 48 Y N 0.956 121.065 120.300 -0.319 0.000 2.165 48 Y HA -0.327 4.266 4.550 0.071 0.000 0.286 48 Y C 2.487 178.359 175.900 -0.046 0.000 1.155 48 Y CA 1.575 59.508 58.100 -0.280 0.000 1.164 48 Y CB -0.164 38.054 38.460 -0.402 0.000 0.978 48 Y HN 0.106 nan 8.280 nan 0.000 0.513 49 A N 0.189 123.128 122.820 0.199 0.000 1.898 49 A HA -0.166 4.198 4.320 0.073 0.000 0.216 49 A C 2.063 179.689 177.584 0.070 0.000 1.181 49 A CA 1.773 53.960 52.037 0.250 0.000 0.620 49 A CB -0.672 18.541 19.000 0.355 0.000 0.819 49 A HN 0.635 nan 8.150 nan 0.000 0.442 50 E N -0.324 119.889 120.200 0.023 0.000 2.150 50 E HA -0.075 4.319 4.350 0.073 0.000 0.193 50 E C 1.380 177.956 176.600 -0.040 0.000 0.985 50 E CA 0.942 57.341 56.400 -0.002 0.000 0.814 50 E CB -0.183 29.511 29.700 -0.009 0.000 0.752 50 E HN 0.600 nan 8.360 nan 0.000 0.466 51 L N 0.289 121.457 121.223 -0.091 0.000 2.607 51 L HA 0.096 4.479 4.340 0.073 0.000 0.228 51 L C 0.421 177.159 176.870 -0.219 0.000 1.123 51 L CA -0.523 54.235 54.840 -0.137 0.000 0.890 51 L CB 0.005 41.983 42.059 -0.135 0.000 1.103 51 L HN 0.112 nan 8.230 nan 0.000 0.468 52 Y N 4.426 124.513 120.300 -0.355 0.000 2.805 52 Y HA -0.008 4.584 4.550 0.069 0.000 0.331 52 Y C -1.348 174.376 175.900 -0.293 0.000 1.241 52 Y CA -2.334 55.496 58.100 -0.450 0.000 1.546 52 Y CB 0.398 38.536 38.460 -0.538 0.000 1.248 52 Y HN -0.012 nan 8.280 nan 0.000 0.559 53 P HA 0.034 nan 4.420 nan 0.000 0.251 53 P C -0.771 176.243 177.300 -0.476 0.000 1.624 53 P CA 0.354 63.081 63.100 -0.623 0.000 0.907 53 P CB -0.591 30.758 31.700 -0.584 0.000 1.867 54 C N -0.460 118.679 119.300 -0.268 0.000 3.018 54 C HA 0.472 4.976 4.460 0.073 0.000 0.413 54 C C 1.992 176.975 174.990 -0.011 0.000 1.015 54 C CA 0.091 59.061 59.018 -0.080 0.000 1.233 54 C CB 0.494 28.261 27.740 0.045 0.000 1.630 54 C HN 0.431 nan 8.230 nan 0.000 0.532 55 G N 3.428 112.205 108.800 -0.038 0.000 2.545 55 G HA2 -0.265 3.739 3.960 0.073 0.000 0.217 55 G HA3 -0.265 3.739 3.960 0.073 0.000 0.217 55 G C 1.260 176.138 174.900 -0.036 0.000 1.218 55 G CA 1.596 46.676 45.100 -0.034 0.000 0.787 55 G HN 1.036 nan 8.290 nan 0.000 0.571 56 E N -0.363 119.791 120.200 -0.077 0.000 2.110 56 E HA -0.139 4.255 4.350 0.073 0.000 0.193 56 E C 2.450 178.896 176.600 -0.257 0.000 0.988 56 E CA 1.367 57.644 56.400 -0.205 0.000 0.804 56 E CB -0.725 28.883 29.700 -0.153 0.000 0.745 56 E HN 0.401 nan 8.360 nan 0.000 0.458 57 C N 0.815 120.086 119.300 -0.048 0.000 2.453 57 C HA -0.077 4.427 4.460 0.073 0.000 0.277 57 C C 3.114 178.117 174.990 0.021 0.000 1.262 57 C CA 1.054 60.076 59.018 0.007 0.000 1.718 57 C CB -0.953 26.836 27.740 0.080 0.000 2.031 57 C HN 0.617 nan 8.230 nan 0.000 0.480 58 S N -0.557 115.189 115.700 0.076 0.000 2.356 58 S HA -0.210 4.304 4.470 0.073 0.000 0.223 58 S C 1.830 176.496 174.600 0.109 0.000 1.032 58 S CA 1.598 59.855 58.200 0.095 0.000 1.005 58 S CB -0.592 62.653 63.200 0.075 0.000 0.867 58 S HN 0.647 nan 8.310 nan 0.000 0.449 59 Y N 1.737 122.013 120.300 -0.041 0.000 2.097 59 Y HA -0.220 4.374 4.550 0.073 0.000 0.282 59 Y C 2.151 178.086 175.900 0.059 0.000 1.152 59 Y CA 2.420 60.503 58.100 -0.029 0.000 1.136 59 Y CB -1.018 37.379 38.460 -0.105 0.000 0.975 59 Y HN 0.546 nan 8.280 nan 0.000 0.498 60 H N -2.465 116.593 119.070 -0.019 0.000 2.353 60 H HA -0.179 4.421 4.556 0.072 0.000 0.300 60 H C 1.990 177.264 175.328 -0.090 0.000 1.090 60 H CA 1.112 57.075 56.048 -0.143 0.000 1.327 60 H CB -0.336 29.350 29.762 -0.127 0.000 1.383 60 H HN 0.358 nan 8.280 nan 0.000 0.508 61 F N 0.729 120.657 119.950 -0.038 0.000 2.186 61 F HA -0.159 4.412 4.527 0.074 0.000 0.299 61 F C 2.220 177.998 175.800 -0.036 0.000 1.090 61 F CA 0.597 58.561 58.000 -0.059 0.000 1.307 61 F CB -0.336 38.584 39.000 -0.134 0.000 1.019 61 F HN -0.122 nan 8.300 nan 0.000 0.489 62 V N 0.334 120.255 119.914 0.012 0.000 2.332 62 V HA -0.311 3.853 4.120 0.073 0.000 0.248 62 V C 2.496 178.504 176.094 -0.143 0.000 1.055 62 V CA 1.787 64.050 62.300 -0.063 0.000 1.038 62 V CB -0.572 31.219 31.823 -0.054 0.000 0.651 62 V HN 0.173 nan 8.190 nan 0.000 0.450 63 K N -0.204 120.070 120.400 -0.210 0.000 2.097 63 K HA -0.034 4.330 4.320 0.073 0.000 0.205 63 K C 2.077 178.591 176.600 -0.144 0.000 1.050 63 K CA 1.186 57.348 56.287 -0.208 0.000 0.938 63 K CB -0.586 31.739 32.500 -0.292 0.000 0.718 63 K HN 0.388 nan 8.250 nan 0.000 0.442 64 L N 1.086 122.218 121.223 -0.152 0.000 2.056 64 L HA -0.112 4.272 4.340 0.073 0.000 0.207 64 L C 2.377 179.226 176.870 -0.034 0.000 1.078 64 L CA 0.995 55.784 54.840 -0.084 0.000 0.749 64 L CB -0.511 41.439 42.059 -0.181 0.000 0.901 64 L HN 0.157 nan 8.230 nan 0.000 0.433 65 I N -3.173 117.298 120.570 -0.165 0.000 2.830 65 I HA -0.155 4.059 4.170 0.073 0.000 0.263 65 I C 1.930 178.059 176.117 0.020 0.000 1.230 65 I CA 1.108 62.411 61.300 0.005 0.000 1.480 65 I CB -0.407 37.575 38.000 -0.028 0.000 1.095 65 I HN 0.251 nan 8.210 nan 0.000 0.455 66 E N 2.065 122.236 120.200 -0.048 0.000 2.107 66 E HA -0.148 4.246 4.350 0.073 0.000 0.191 66 E C 1.988 178.532 176.600 -0.093 0.000 0.982 66 E CA 1.096 57.462 56.400 -0.057 0.000 0.809 66 E CB -0.032 29.623 29.700 -0.075 0.000 0.756 66 E HN 0.596 nan 8.360 nan 0.000 0.459 67 K N -0.001 120.303 120.400 -0.159 0.000 2.116 67 K HA -0.039 4.325 4.320 0.073 0.000 0.203 67 K C 0.146 176.407 176.600 -0.565 0.000 1.052 67 K CA 0.792 56.844 56.287 -0.391 0.000 0.952 67 K CB 0.205 32.394 32.500 -0.518 0.000 0.729 67 K HN 0.109 nan 8.250 nan 0.000 0.446 68 Y N 1.600 121.957 120.300 0.095 0.000 2.863 68 Y HA 0.235 4.829 4.550 0.074 0.000 0.348 68 Y C -2.402 173.688 175.900 0.318 0.000 1.028 68 Y CA -2.956 55.272 58.100 0.214 0.000 1.213 68 Y CB 0.606 39.229 38.460 0.271 0.000 1.120 68 Y HN -0.017 nan 8.280 nan 0.000 0.598 69 P HA -0.070 nan 4.420 nan 0.000 0.268 69 P C 0.327 177.495 177.300 -0.219 0.000 1.205 69 P CA 0.242 63.375 63.100 0.055 0.000 0.771 69 P CB 1.968 33.681 31.700 0.022 0.000 0.858 70 V N 4.058 123.574 119.914 -0.664 0.000 2.617 70 V HA -0.070 4.094 4.120 0.073 0.000 0.304 70 V C 0.437 176.043 176.094 -0.812 0.000 1.040 70 V CA 0.398 61.706 62.300 -1.652 0.000 1.149 70 V CB -0.167 30.738 31.823 -1.531 0.000 0.914 70 V HN 0.416 nan 8.190 nan 0.000 0.487 71 Q N 4.935 124.312 119.800 -0.706 0.000 2.361 71 Q HA 0.210 4.594 4.340 0.073 0.000 0.250 71 Q C 0.954 176.817 176.000 -0.229 0.000 1.023 71 Q CA 0.494 56.146 55.803 -0.252 0.000 0.915 71 Q CB 1.020 29.732 28.738 -0.042 0.000 1.238 71 Q HN 1.020 nan 8.270 nan 0.000 0.451 72 T N -2.735 111.712 114.554 -0.177 0.000 3.105 72 T HA -0.009 4.385 4.350 0.073 0.000 0.253 72 T C 1.414 176.178 174.700 0.107 0.000 1.047 72 T CA 0.395 62.426 62.100 -0.116 0.000 0.944 72 T CB 0.163 68.966 68.868 -0.109 0.000 1.016 72 T HN 0.369 nan 8.240 nan 0.000 0.544 73 S N 1.459 117.197 115.700 0.063 0.000 2.474 73 S HA 0.138 4.652 4.470 0.073 0.000 0.235 73 S C 0.925 175.598 174.600 0.121 0.000 0.997 73 S CA 0.181 58.432 58.200 0.084 0.000 0.949 73 S CB -0.517 62.705 63.200 0.038 0.000 0.766 73 S HN 0.928 nan 8.310 nan 0.000 0.517 74 S N -0.653 115.148 115.700 0.169 0.000 2.595 74 S HA 0.490 5.004 4.470 0.073 0.000 0.270 74 S C 0.147 174.892 174.600 0.242 0.000 1.145 74 S CA -0.774 57.527 58.200 0.167 0.000 0.825 74 S CB 1.432 64.684 63.200 0.086 0.000 1.107 74 S HN 0.182 nan 8.310 nan 0.000 0.461 75 R N 0.451 121.081 120.500 0.217 0.000 2.091 75 R HA -0.105 4.279 4.340 0.073 0.000 0.238 75 R C 1.596 177.983 176.300 0.144 0.000 1.136 75 R CA 2.527 58.758 56.100 0.218 0.000 0.959 75 R CB -1.196 29.179 30.300 0.126 0.000 0.856 75 R HN 0.809 nan 8.270 nan 0.000 0.437 76 T N 0.655 115.274 114.554 0.109 0.000 2.708 76 T HA -0.120 4.274 4.350 0.073 0.000 0.266 76 T C 1.867 176.629 174.700 0.103 0.000 1.037 76 T CA 1.500 63.656 62.100 0.093 0.000 1.146 76 T CB -0.362 68.548 68.868 0.070 0.000 0.865 76 T HN 0.492 nan 8.240 nan 0.000 0.435 77 A N 1.435 124.316 122.820 0.101 0.000 1.902 77 A HA 0.164 4.528 4.320 0.073 0.000 0.217 77 A C 2.648 180.315 177.584 0.138 0.000 1.181 77 A CA 1.863 53.963 52.037 0.104 0.000 0.623 77 A CB -1.129 17.916 19.000 0.075 0.000 0.818 77 A HN 0.510 nan 8.150 nan 0.000 0.443 78 A N -0.153 122.729 122.820 0.103 0.000 1.877 78 A HA 0.170 4.534 4.320 0.073 0.000 0.216 78 A C 2.519 180.217 177.584 0.190 0.000 1.186 78 A CA 2.127 54.210 52.037 0.077 0.000 0.620 78 A CB -1.041 17.896 19.000 -0.104 0.000 0.822 78 A HN 1.047 nan 8.150 nan 0.000 0.443 79 A N -1.088 121.812 122.820 0.133 0.000 1.902 79 A HA -0.096 4.268 4.320 0.073 0.000 0.217 79 A C 2.168 179.849 177.584 0.163 0.000 1.181 79 A CA 1.948 54.060 52.037 0.126 0.000 0.623 79 A CB -0.467 18.598 19.000 0.109 0.000 0.818 79 A HN 0.408 nan 8.150 nan 0.000 0.443 80 M N -2.041 117.657 119.600 0.164 0.000 2.159 80 M HA -0.133 4.391 4.480 0.073 0.000 0.263 80 M C 1.979 178.395 176.300 0.193 0.000 1.063 80 M CA 0.922 56.314 55.300 0.154 0.000 1.110 80 M CB -1.394 31.282 32.600 0.126 0.000 1.374 80 M HN 0.816 nan 8.290 nan 0.000 0.411 81 W N 1.129 122.470 121.300 0.067 0.000 2.358 81 W HA -0.105 4.596 4.660 0.068 0.000 0.303 81 W C 2.175 178.806 176.519 0.188 0.000 1.208 81 W CA 2.146 59.545 57.345 0.091 0.000 1.274 81 W CB -0.878 28.611 29.460 0.048 0.000 1.138 81 W HN 0.260 nan 8.180 nan 0.000 0.515 82 G N -0.254 108.605 108.800 0.097 0.000 2.418 82 G HA2 -0.373 3.631 3.960 0.073 0.000 0.217 82 G HA3 -0.373 3.631 3.960 0.073 0.000 0.217 82 G C 1.531 176.558 174.900 0.212 0.000 1.158 82 G CA 1.273 46.383 45.100 0.016 0.000 0.771 82 G HN 0.468 nan 8.290 nan 0.000 0.545 83 c N -0.372 118.319 118.600 0.151 0.000 2.446 83 c HA -0.012 4.602 4.570 0.073 0.000 0.277 83 c C 2.493 176.567 174.090 -0.027 0.000 1.275 83 c CA 1.360 57.718 56.329 0.048 0.000 1.727 83 c CB -1.144 41.390 42.510 0.040 0.000 2.010 83 c HN 0.617 nan 8.230 nan 0.000 0.486 84 H N 0.006 118.997 119.070 -0.131 0.000 2.353 84 H HA -0.101 4.498 4.556 0.072 0.000 0.300 84 H C 2.188 177.333 175.328 -0.306 0.000 1.090 84 H CA 2.155 58.078 56.048 -0.207 0.000 1.327 84 H CB -0.432 29.206 29.762 -0.206 0.000 1.383 84 H HN 0.570 nan 8.280 nan 0.000 0.508 85 I N 0.066 120.443 120.570 -0.322 0.000 2.439 85 I HA -0.242 3.972 4.170 0.073 0.000 0.251 85 I C 2.601 178.644 176.117 -0.124 0.000 1.139 85 I CA 1.092 62.191 61.300 -0.336 0.000 1.438 85 I CB -0.331 37.342 38.000 -0.544 0.000 1.085 85 I HN 0.336 nan 8.210 nan 0.000 0.427 86 H N 0.263 119.168 119.070 -0.275 0.000 2.389 86 H HA -0.150 4.448 4.556 0.070 0.000 0.299 86 H C 1.842 176.909 175.328 -0.435 0.000 1.081 86 H CA 1.245 56.936 56.048 -0.594 0.000 1.345 86 H CB 0.266 29.521 29.762 -0.845 0.000 1.393 86 H HN 0.296 nan 8.280 nan 0.000 0.520 87 N N 0.459 119.013 118.700 -0.242 0.000 2.309 87 N HA -0.107 4.677 4.740 0.073 0.000 0.182 87 N C 1.597 176.981 175.510 -0.210 0.000 1.018 87 N CA 0.580 53.477 53.050 -0.255 0.000 0.876 87 N CB 0.019 38.340 38.487 -0.276 0.000 0.972 87 N HN 0.323 nan 8.380 nan 0.000 0.434 88 K N 0.540 120.790 120.400 -0.251 0.000 2.097 88 K HA 0.037 4.401 4.320 0.073 0.000 0.205 88 K C 1.912 178.509 176.600 -0.004 0.000 1.050 88 K CA 0.421 56.604 56.287 -0.173 0.000 0.938 88 K CB -0.364 31.999 32.500 -0.228 0.000 0.718 88 K HN 0.030 nan 8.250 nan 0.000 0.442 89 V N 2.288 122.238 119.914 0.061 0.000 2.453 89 V HA -0.207 3.957 4.120 0.073 0.000 0.247 89 V C 1.920 178.118 176.094 0.172 0.000 1.048 89 V CA 1.440 63.851 62.300 0.185 0.000 1.049 89 V CB -0.510 31.488 31.823 0.292 0.000 0.672 89 V HN 0.270 nan 8.190 nan 0.000 0.457 90 N N 0.433 119.175 118.700 0.071 0.000 2.104 90 N HA -0.182 4.601 4.740 0.073 0.000 0.190 90 N C 1.842 177.368 175.510 0.027 0.000 1.024 90 N CA 1.579 54.645 53.050 0.025 0.000 0.853 90 N CB -0.273 38.169 38.487 -0.075 0.000 1.008 90 N HN 0.601 nan 8.380 nan 0.000 0.424 91 E N -0.252 119.956 120.200 0.013 0.000 2.058 91 E HA -0.224 4.169 4.350 0.073 0.000 0.194 91 E C 1.760 178.397 176.600 0.061 0.000 0.997 91 E CA 1.044 57.453 56.400 0.016 0.000 0.801 91 E CB -0.269 29.430 29.700 -0.001 0.000 0.746 91 E HN 0.402 nan 8.360 nan 0.000 0.450 92 Y N 1.097 121.386 120.300 -0.018 0.000 2.165 92 Y HA -0.155 4.439 4.550 0.072 0.000 0.286 92 Y C 1.660 177.567 175.900 0.011 0.000 1.155 92 Y CA 1.328 59.421 58.100 -0.011 0.000 1.164 92 Y CB 0.001 38.449 38.460 -0.020 0.000 0.978 92 Y HN -0.046 nan 8.280 nan 0.000 0.513 93 L N 0.790 122.005 121.223 -0.013 0.000 2.612 93 L HA 0.015 4.399 4.340 0.073 0.000 0.230 93 L C 0.382 177.213 176.870 -0.065 0.000 1.140 93 L CA 0.287 55.081 54.840 -0.077 0.000 0.896 93 L CB -0.248 41.850 42.059 0.065 0.000 1.065 93 L HN 0.055 nan 8.230 nan 0.000 0.447 94 K N 0.097 120.460 120.400 -0.061 0.000 3.117 94 K HA -0.157 4.207 4.320 0.073 0.000 0.269 94 K C -0.245 176.341 176.600 -0.023 0.000 1.098 94 K CA 0.936 57.196 56.287 -0.045 0.000 0.785 94 K CB -1.793 30.673 32.500 -0.057 0.000 1.242 94 K HN 0.440 nan 8.250 nan 0.000 0.491 95 K N 0.598 120.991 120.400 -0.012 0.000 2.168 95 K HA 0.302 4.666 4.320 0.073 0.000 0.239 95 K C -0.085 176.502 176.600 -0.020 0.000 0.999 95 K CA -1.046 55.237 56.287 -0.008 0.000 0.900 95 K CB 0.837 33.342 32.500 0.007 0.000 1.111 95 K HN -0.100 nan 8.250 nan 0.000 0.452 96 D N 1.065 121.454 120.400 -0.019 0.000 2.449 96 D HA 0.016 4.700 4.640 0.073 0.000 0.236 96 D C -0.161 176.116 176.300 -0.039 0.000 1.149 96 D CA 0.230 54.214 54.000 -0.026 0.000 0.878 96 D CB 0.405 41.194 40.800 -0.017 0.000 1.198 96 D HN 0.164 nan 8.370 nan 0.000 0.446 97 I N 2.646 123.191 120.570 -0.043 0.000 2.312 97 I HA 0.068 4.282 4.170 0.073 0.000 0.291 97 I C 0.039 176.138 176.117 -0.031 0.000 1.031 97 I CA -0.616 60.653 61.300 -0.052 0.000 1.293 97 I CB -0.350 37.616 38.000 -0.058 0.000 1.403 97 I HN 0.329 nan 8.210 nan 0.000 0.484 98 Y N 5.424 125.609 120.300 -0.192 0.000 2.425 98 Y HA 0.023 4.617 4.550 0.073 0.000 0.331 98 Y C 0.737 176.552 175.900 -0.142 0.000 1.157 98 Y CA 0.066 58.052 58.100 -0.189 0.000 1.372 98 Y CB 0.473 38.760 38.460 -0.289 0.000 1.253 98 Y HN 0.521 nan 8.280 nan 0.000 0.536 99 D N 4.595 124.715 120.400 -0.466 0.000 2.352 99 D HA 0.064 4.748 4.640 0.073 0.000 0.245 99 D C 0.002 176.157 176.300 -0.242 0.000 1.224 99 D CA -0.097 53.718 54.000 -0.308 0.000 0.879 99 D CB 0.361 40.968 40.800 -0.322 0.000 1.057 99 D HN 0.707 nan 8.370 nan 0.000 0.491 100 c N 3.741 122.328 118.600 -0.022 0.000 2.539 100 c HA 0.160 4.774 4.570 0.073 0.000 0.271 100 c C 2.427 176.539 174.090 0.037 0.000 1.412 100 c CA 0.257 56.631 56.329 0.076 0.000 1.729 100 c CB -1.589 40.974 42.510 0.088 0.000 1.739 100 c HN 0.769 nan 8.230 nan 0.000 0.570 101 A N 1.417 124.225 122.820 -0.021 0.000 1.948 101 A HA -0.191 4.173 4.320 0.073 0.000 0.220 101 A C 1.962 179.548 177.584 0.004 0.000 1.177 101 A CA 2.418 54.447 52.037 -0.014 0.000 0.636 101 A CB -0.653 18.322 19.000 -0.042 0.000 0.815 101 A HN 0.636 nan 8.150 nan 0.000 0.449 102 T N -3.824 110.731 114.554 0.003 0.000 3.355 102 T HA 0.364 4.758 4.350 0.073 0.000 0.276 102 T C 0.934 175.683 174.700 0.081 0.000 1.003 102 T CA 0.144 62.259 62.100 0.025 0.000 0.943 102 T CB -0.094 68.770 68.868 -0.007 0.000 1.158 102 T HN 0.122 nan 8.240 nan 0.000 0.513 103 I N 1.628 122.272 120.570 0.123 0.000 2.194 103 I HA -0.075 4.139 4.170 0.073 0.000 0.246 103 I C 1.881 178.120 176.117 0.204 0.000 1.093 103 I CA 1.371 62.788 61.300 0.194 0.000 1.355 103 I CB -0.257 37.838 38.000 0.158 0.000 1.046 103 I HN 0.446 nan 8.210 nan 0.000 0.413 104 L N -0.264 121.043 121.223 0.140 0.000 2.083 104 L HA -0.203 4.181 4.340 0.073 0.000 0.209 104 L C 2.349 179.293 176.870 0.123 0.000 1.083 104 L CA 1.556 56.475 54.840 0.131 0.000 0.752 104 L CB -0.683 41.431 42.059 0.091 0.000 0.899 104 L HN 0.296 nan 8.230 nan 0.000 0.433 105 E N -0.323 119.929 120.200 0.088 0.000 2.216 105 E HA -0.153 4.241 4.350 0.073 0.000 0.192 105 E C 1.460 178.077 176.600 0.028 0.000 0.988 105 E CA 0.603 57.035 56.400 0.053 0.000 0.834 105 E CB 0.081 29.797 29.700 0.027 0.000 0.772 105 E HN 0.444 nan 8.360 nan 0.000 0.479 106 D N -0.111 120.308 120.400 0.031 0.000 2.264 106 D HA -0.115 4.569 4.640 0.073 0.000 0.208 106 D C -0.025 176.041 176.300 -0.390 0.000 0.966 106 D CA 1.069 54.984 54.000 -0.142 0.000 0.864 106 D CB 0.111 40.850 40.800 -0.102 0.000 0.933 106 D HN 0.265 nan 8.370 nan 0.000 0.499 107 Y N 0.980 121.320 120.300 0.067 0.000 2.638 107 Y HA 0.155 4.739 4.550 0.056 0.000 0.367 107 Y C 0.263 176.205 175.900 0.070 0.000 1.001 107 Y CA -1.005 57.144 58.100 0.081 0.000 1.133 107 Y CB 0.411 38.937 38.460 0.109 0.000 1.199 107 Y HN -0.256 nan 8.280 nan 0.000 0.642 108 D N 0.441 120.908 120.400 0.111 0.000 2.443 108 D HA -0.029 4.654 4.640 0.073 0.000 0.239 108 D C 1.098 177.464 176.300 0.109 0.000 1.136 108 D CA 0.241 54.296 54.000 0.092 0.000 0.879 108 D CB 1.395 42.225 40.800 0.050 0.000 1.195 108 D HN 0.653 nan 8.370 nan 0.000 0.443 109 C N 1.586 120.942 119.300 0.094 0.000 2.563 109 C HA 0.410 4.913 4.460 0.073 0.000 0.268 109 C C 1.654 176.687 174.990 0.073 0.000 1.365 109 C CA 0.285 59.357 59.018 0.090 0.000 1.754 109 C CB -0.921 26.863 27.740 0.074 0.000 1.932 109 C HN 0.797 nan 8.230 nan 0.000 0.536 110 G N 0.543 109.378 108.800 0.059 0.000 2.160 110 G HA2 -0.322 3.682 3.960 0.073 0.000 0.251 110 G HA3 -0.322 3.682 3.960 0.073 0.000 0.251 110 G C 0.503 175.428 174.900 0.041 0.000 1.008 110 G CA 0.771 45.899 45.100 0.047 0.000 0.724 110 G HN 1.573 nan 8.290 nan 0.000 0.514 111 C N -0.704 118.621 119.300 0.041 0.000 3.559 111 C HA 0.701 5.205 4.460 0.073 0.000 0.314 111 C C 1.956 176.961 174.990 0.026 0.000 1.419 111 C CA 0.608 59.646 59.018 0.033 0.000 1.775 111 C CB -0.628 27.134 27.740 0.037 0.000 2.430 111 C HN 1.385 nan 8.230 nan 0.000 0.686 112 S N 0.000 115.716 115.700 0.027 0.000 2.498 112 S HA 0.000 4.514 4.470 0.073 0.000 0.327 112 S CA 0.000 58.213 58.200 0.021 0.000 1.107 112 S CB 0.000 63.214 63.200 0.023 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517