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 3fka_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSEHIAALT ALVETYVXAX TRGDRPALER IFFGKASEVG HYEGELLWNS DATA SEQUENCE RDAFIAXCED AADAETDPFW AISSVSVQGD IAXLHVENDW AGXRFDDFLT DATA SEQUENCE VLLHEGSWRI VSKVYRIR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 T N 0.320 114.931 114.554 0.094 0.000 2.720 3 T HA -0.095 4.255 4.350 0.000 0.000 0.268 3 T C 1.919 176.676 174.700 0.096 0.000 1.037 3 T CA 2.688 64.881 62.100 0.154 0.000 1.144 3 T CB -0.955 67.975 68.868 0.105 0.000 0.864 3 T HN 0.608 nan 8.240 nan 0.000 0.444 4 S N 0.842 116.564 115.700 0.036 0.000 2.355 4 S HA -0.061 4.409 4.470 0.000 0.000 0.222 4 S C 1.962 176.562 174.600 -0.001 0.000 1.031 4 S CA 1.299 59.508 58.200 0.016 0.000 0.993 4 S CB -0.330 62.872 63.200 0.004 0.000 0.859 4 S HN 0.657 nan 8.310 nan 0.000 0.453 5 E N 0.283 120.458 120.200 -0.042 0.000 2.110 5 E HA -0.166 4.185 4.350 0.000 0.000 0.193 5 E C 1.961 178.527 176.600 -0.056 0.000 0.988 5 E CA 1.029 57.382 56.400 -0.078 0.000 0.804 5 E CB -0.165 29.454 29.700 -0.135 0.000 0.745 5 E HN 0.545 nan 8.360 nan 0.000 0.458 6 H N 0.232 119.367 119.070 0.109 0.000 2.357 6 H HA -0.088 4.468 4.556 0.000 0.000 0.301 6 H C 2.203 177.480 175.328 -0.085 0.000 1.082 6 H CA 0.878 57.015 56.048 0.148 0.000 1.342 6 H CB 0.011 29.944 29.762 0.285 0.000 1.389 6 H HN 0.151 nan 8.280 nan 0.000 0.511 7 I N 0.899 121.494 120.570 0.042 0.000 2.179 7 I HA -0.188 3.982 4.170 0.000 0.000 0.242 7 I C 2.741 178.821 176.117 -0.061 0.000 1.088 7 I CA 1.093 62.362 61.300 -0.052 0.000 1.357 7 I CB -1.388 36.599 38.000 -0.022 0.000 1.051 7 I HN 0.104 nan 8.210 nan 0.000 0.409 8 A N 0.869 123.675 122.820 -0.023 0.000 1.933 8 A HA -0.098 4.222 4.320 0.000 0.000 0.218 8 A C 2.559 180.132 177.584 -0.018 0.000 1.175 8 A CA 1.960 53.989 52.037 -0.014 0.000 0.628 8 A CB -0.735 18.264 19.000 -0.003 0.000 0.814 8 A HN 0.424 nan 8.150 nan 0.000 0.444 9 A N -0.440 122.375 122.820 -0.009 0.000 1.930 9 A HA 0.026 4.346 4.320 0.000 0.000 0.217 9 A C 2.136 179.657 177.584 -0.103 0.000 1.175 9 A CA 1.403 53.452 52.037 0.019 0.000 0.627 9 A CB -0.509 18.606 19.000 0.192 0.000 0.815 9 A HN 0.463 nan 8.150 nan 0.000 0.443 10 L N -0.865 120.193 121.223 -0.275 0.000 2.109 10 L HA -0.121 4.220 4.340 0.000 0.000 0.207 10 L C 2.747 179.518 176.870 -0.164 0.000 1.086 10 L CA 1.593 56.218 54.840 -0.359 0.000 0.760 10 L CB -0.741 41.002 42.059 -0.527 0.000 0.910 10 L HN 0.316 nan 8.230 nan 0.000 0.437 11 T N -0.049 114.453 114.554 -0.087 0.000 2.708 11 T HA -0.193 4.158 4.350 0.000 0.000 0.266 11 T C 2.028 176.740 174.700 0.019 0.000 1.037 11 T CA 1.390 63.491 62.100 0.002 0.000 1.146 11 T CB -0.261 68.621 68.868 0.024 0.000 0.865 11 T HN 0.441 nan 8.240 nan 0.000 0.435 12 A N 1.315 124.133 122.820 -0.004 0.000 1.902 12 A HA -0.014 4.306 4.320 0.000 0.000 0.217 12 A C 2.248 179.810 177.584 -0.037 0.000 1.181 12 A CA 1.323 53.359 52.037 -0.002 0.000 0.623 12 A CB -0.831 18.174 19.000 0.008 0.000 0.818 12 A HN 0.411 nan 8.150 nan 0.000 0.443 13 L N 0.090 121.282 121.223 -0.052 0.000 2.012 13 L HA -0.138 4.202 4.340 0.000 0.000 0.210 13 L C 2.361 179.184 176.870 -0.080 0.000 1.073 13 L CA 2.091 56.889 54.840 -0.070 0.000 0.748 13 L CB -0.597 41.400 42.059 -0.103 0.000 0.891 13 L HN 0.155 nan 8.230 nan 0.000 0.431 14 V N -0.151 119.710 119.914 -0.088 0.000 2.343 14 V HA -0.312 3.808 4.120 0.000 0.000 0.247 14 V C 2.595 178.482 176.094 -0.345 0.000 1.051 14 V CA 2.030 64.278 62.300 -0.088 0.000 1.036 14 V CB -0.733 31.085 31.823 -0.009 0.000 0.654 14 V HN 0.631 nan 8.190 nan 0.000 0.451 15 E N -0.003 119.946 120.200 -0.417 0.000 2.051 15 E HA -0.229 4.121 4.350 0.000 0.000 0.192 15 E C 2.225 178.595 176.600 -0.382 0.000 0.991 15 E CA 1.919 57.949 56.400 -0.616 0.000 0.799 15 E CB -0.164 29.421 29.700 -0.193 0.000 0.748 15 E HN 0.611 nan 8.360 nan 0.000 0.449 16 T N 0.133 114.579 114.554 -0.181 0.000 2.708 16 T HA -0.215 4.135 4.350 0.000 0.000 0.266 16 T C 1.462 176.121 174.700 -0.070 0.000 1.037 16 T CA 1.514 63.556 62.100 -0.097 0.000 1.146 16 T CB -0.568 68.278 68.868 -0.037 0.000 0.865 16 T HN 0.379 nan 8.240 nan 0.000 0.435 17 Y N 3.737 123.932 120.300 -0.175 0.000 2.097 17 Y HA -0.069 4.482 4.550 0.000 0.000 0.282 17 Y C 1.333 177.149 175.900 -0.140 0.000 1.152 17 Y CA 0.521 58.563 58.100 -0.096 0.000 1.136 17 Y CB -1.048 37.347 38.460 -0.108 0.000 0.975 17 Y HN 0.123 nan 8.280 nan 0.000 0.498 23 R N 1.746 122.229 120.500 -0.027 0.000 2.299 23 R HA 0.349 4.689 4.340 0.000 0.000 0.197 23 R C 1.515 177.792 176.300 -0.037 0.000 0.971 23 R CA 0.905 56.989 56.100 -0.028 0.000 1.030 23 R CB -0.501 29.779 30.300 -0.034 0.000 0.932 23 R HN 0.649 nan 8.270 nan 0.000 0.477 24 G N 2.563 111.329 108.800 -0.056 0.000 2.272 24 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 24 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 24 G C -0.486 174.364 174.900 -0.082 0.000 1.067 24 G CA 0.403 45.454 45.100 -0.082 0.000 0.902 24 G HN 0.309 nan 8.290 nan 0.000 0.500 25 D N -0.230 120.123 120.400 -0.079 0.000 2.453 25 D HA 0.248 4.888 4.640 0.000 0.000 0.223 25 D C 1.558 177.825 176.300 -0.056 0.000 1.183 25 D CA -0.624 53.343 54.000 -0.054 0.000 0.933 25 D CB 0.283 41.059 40.800 -0.039 0.000 1.038 25 D HN 0.472 nan 8.370 nan 0.000 0.513 26 R N 3.966 124.431 120.500 -0.059 0.000 2.073 26 R HA -0.086 4.254 4.340 0.000 0.000 0.234 26 R C -0.932 175.360 176.300 -0.014 0.000 1.134 26 R CA 1.225 57.294 56.100 -0.053 0.000 0.952 26 R CB -0.667 29.602 30.300 -0.053 0.000 0.850 26 R HN 0.295 nan 8.270 nan 0.000 0.433 27 P HA -0.155 nan 4.420 nan 0.000 0.215 27 P C 0.905 178.217 177.300 0.021 0.000 1.157 27 P CA 2.216 65.320 63.100 0.007 0.000 0.874 27 P CB -0.148 31.553 31.700 0.001 0.000 0.790 28 A N -0.754 122.077 122.820 0.019 0.000 1.877 28 A HA -0.169 4.151 4.320 0.000 0.000 0.216 28 A C 2.262 179.899 177.584 0.090 0.000 1.186 28 A CA 1.542 53.600 52.037 0.036 0.000 0.620 28 A CB -1.674 17.338 19.000 0.020 0.000 0.822 28 A HN 0.111 nan 8.150 nan 0.000 0.443 29 L N -0.717 120.571 121.223 0.108 0.000 2.083 29 L HA -0.190 4.150 4.340 0.000 0.000 0.209 29 L C 2.544 179.575 176.870 0.268 0.000 1.083 29 L CA 1.514 56.502 54.840 0.247 0.000 0.752 29 L CB -0.548 41.575 42.059 0.106 0.000 0.899 29 L HN 0.476 nan 8.230 nan 0.000 0.433 30 E N -0.211 120.069 120.200 0.132 0.000 2.152 30 E HA -0.161 4.189 4.350 0.000 0.000 0.192 30 E C 2.317 178.972 176.600 0.091 0.000 0.983 30 E CA 0.626 57.096 56.400 0.115 0.000 0.818 30 E CB 0.047 29.785 29.700 0.064 0.000 0.758 30 E HN 0.438 nan 8.360 nan 0.000 0.467 31 R N 0.660 121.197 120.500 0.063 0.000 2.090 31 R HA -0.043 4.297 4.340 0.000 0.000 0.228 31 R C 2.549 178.832 176.300 -0.028 0.000 1.110 31 R CA 1.215 57.323 56.100 0.013 0.000 0.973 31 R CB -0.270 30.035 30.300 0.008 0.000 0.869 31 R HN 0.317 nan 8.270 nan 0.000 0.440 32 I N -3.122 117.455 120.570 0.011 0.000 3.603 32 I HA 0.184 4.354 4.170 0.000 0.000 0.297 32 I C -0.241 175.713 176.117 -0.271 0.000 1.269 32 I CA 0.265 61.496 61.300 -0.115 0.000 1.361 32 I CB 0.298 38.232 38.000 -0.110 0.000 1.063 32 I HN -0.210 nan 8.210 nan 0.000 0.448 33 F N 1.081 120.991 119.950 -0.067 0.000 2.458 33 F HA 0.514 5.041 4.527 0.001 0.000 0.336 33 F C 0.099 175.875 175.800 -0.039 0.000 1.114 33 F CA -0.875 57.097 58.000 -0.046 0.000 0.987 33 F CB 1.145 40.169 39.000 0.040 0.000 1.130 33 F HN -0.232 nan 8.300 nan 0.000 0.458 34 F N 1.319 121.362 119.950 0.155 0.000 2.545 34 F HA 0.191 4.718 4.527 0.000 0.000 0.348 34 F C 1.741 177.611 175.800 0.116 0.000 1.163 34 F CA 0.657 58.714 58.000 0.095 0.000 1.331 34 F CB 0.434 39.455 39.000 0.035 0.000 1.138 34 F HN 0.666 nan 8.300 nan 0.000 0.602 35 G N 1.534 110.522 108.800 0.313 0.000 2.442 35 G HA2 -0.240 3.721 3.960 0.000 0.000 0.219 35 G HA3 -0.240 3.721 3.960 0.000 0.000 0.219 35 G C 1.277 176.270 174.900 0.154 0.000 1.141 35 G CA 0.557 45.770 45.100 0.189 0.000 0.763 35 G HN 0.582 nan 8.290 nan 0.000 0.554 36 K N 0.622 121.111 120.400 0.147 0.000 2.417 36 K HA 0.427 4.747 4.320 0.000 0.000 0.196 36 K C 1.041 177.712 176.600 0.119 0.000 1.023 36 K CA -0.140 56.208 56.287 0.102 0.000 1.122 36 K CB 0.547 33.073 32.500 0.044 0.000 0.850 36 K HN 0.298 nan 8.250 nan 0.000 0.521 37 A N 1.161 124.083 122.820 0.170 0.000 2.483 37 A HA 0.214 4.534 4.320 0.000 0.000 0.238 37 A C -0.009 177.608 177.584 0.056 0.000 1.070 37 A CA 0.160 52.290 52.037 0.156 0.000 0.770 37 A CB 0.437 19.620 19.000 0.305 0.000 1.008 37 A HN 0.104 nan 8.150 nan 0.000 0.497 38 S N -0.024 115.657 115.700 -0.032 0.000 2.566 38 S HA 0.518 4.988 4.470 0.000 0.000 0.298 38 S C -0.577 173.829 174.600 -0.324 0.000 1.083 38 S CA -0.631 57.459 58.200 -0.183 0.000 0.978 38 S CB 1.601 64.643 63.200 -0.264 0.000 1.073 38 S HN 0.765 nan 8.310 nan 0.000 0.491 39 E N 1.857 121.822 120.200 -0.392 0.000 2.155 39 E HA 0.574 4.924 4.350 0.000 0.000 0.264 39 E C -1.736 174.677 176.600 -0.312 0.000 0.886 39 E CA -0.532 55.653 56.400 -0.359 0.000 0.752 39 E CB 0.953 30.373 29.700 -0.466 0.000 1.133 39 E HN 0.347 nan 8.360 nan 0.000 0.414 40 V N 3.261 122.970 119.914 -0.342 0.000 2.709 40 V HA 0.884 5.005 4.120 0.000 0.000 0.308 40 V C 0.293 176.026 176.094 -0.600 0.000 1.062 40 V CA -0.176 61.828 62.300 -0.493 0.000 0.901 40 V CB 1.659 32.956 31.823 -0.877 0.000 1.003 40 V HN 0.858 nan 8.190 nan 0.000 0.425 41 G N 2.242 110.635 108.800 -0.678 0.000 2.349 41 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 41 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 41 G C -1.934 172.627 174.900 -0.566 0.000 1.380 41 G CA -0.846 43.617 45.100 -1.062 0.000 0.811 41 G HN 0.701 nan 8.290 nan 0.000 0.519 42 H N -1.069 117.896 119.070 -0.174 0.000 2.467 42 H HA 0.614 5.171 4.556 0.000 0.000 0.331 42 H C -1.362 174.140 175.328 0.290 0.000 1.120 42 H CA -0.072 56.020 56.048 0.074 0.000 1.270 42 H CB 1.917 31.699 29.762 0.033 0.000 1.466 42 H HN 0.535 nan 8.280 nan 0.000 0.504 43 Y N 1.147 121.623 120.300 0.293 0.000 2.332 43 Y HA 0.382 4.933 4.550 0.000 0.000 0.325 43 Y C 0.017 176.029 175.900 0.187 0.000 1.054 43 Y CA 0.039 58.299 58.100 0.266 0.000 1.119 43 Y CB 0.568 39.211 38.460 0.305 0.000 1.168 43 Y HN 0.943 nan 8.280 nan 0.000 0.439 44 E N 2.751 122.727 120.200 -0.373 0.000 2.476 44 E HA -0.119 4.231 4.350 0.000 0.000 0.251 44 E C 1.433 177.985 176.600 -0.080 0.000 1.130 44 E CA 1.552 57.774 56.400 -0.297 0.000 0.736 44 E CB -2.364 27.087 29.700 -0.414 0.000 1.298 44 E HN 2.490 nan 8.360 nan 0.000 0.400 45 G N -1.894 106.895 108.800 -0.019 0.000 2.245 45 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 45 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 45 G C 0.327 175.279 174.900 0.086 0.000 0.985 45 G CA 0.895 45.989 45.100 -0.010 0.000 0.625 45 G HN 1.187 nan 8.290 nan 0.000 0.536 46 E N -0.373 119.927 120.200 0.167 0.000 2.266 46 E HA 0.646 4.996 4.350 0.000 0.000 0.277 46 E C 0.131 176.925 176.600 0.325 0.000 1.018 46 E CA -0.876 55.658 56.400 0.224 0.000 0.840 46 E CB 1.393 31.209 29.700 0.192 0.000 1.082 46 E HN 0.346 nan 8.360 nan 0.000 0.395 47 L N 3.971 125.365 121.223 0.285 0.000 2.313 47 L HA 0.262 4.602 4.340 0.000 0.000 0.282 47 L C -1.418 175.560 176.870 0.180 0.000 1.092 47 L CA -0.126 54.816 54.840 0.169 0.000 0.831 47 L CB 0.078 42.231 42.059 0.156 0.000 1.159 47 L HN 0.366 nan 8.230 nan 0.000 0.442 48 L N 6.752 128.071 121.223 0.159 0.000 2.280 48 L HA 0.346 4.686 4.340 0.000 0.000 0.287 48 L C -0.877 176.109 176.870 0.193 0.000 1.023 48 L CA 0.015 54.979 54.840 0.206 0.000 0.819 48 L CB 1.221 43.428 42.059 0.247 0.000 1.212 48 L HN 0.657 nan 8.230 nan 0.000 0.420 49 W N 5.544 126.866 121.300 0.037 0.000 2.394 49 W HA 0.363 5.024 4.660 0.000 0.000 0.312 49 W C -0.862 175.672 176.519 0.025 0.000 0.981 49 W CA -0.641 56.713 57.345 0.015 0.000 1.519 49 W CB 1.224 30.684 29.460 0.000 0.000 1.304 49 W HN 0.487 nan 8.180 nan 0.000 0.412 50 N N 2.844 121.598 118.700 0.089 0.000 2.456 50 N HA 0.161 4.902 4.740 0.000 0.000 0.288 50 N C 0.281 175.836 175.510 0.075 0.000 1.059 50 N CA 0.082 53.191 53.050 0.099 0.000 0.946 50 N CB 1.849 40.366 38.487 0.049 0.000 1.150 50 N HN 0.273 nan 8.380 nan 0.000 0.479 51 S N 1.118 116.892 115.700 0.123 0.000 2.617 51 S HA 0.172 4.642 4.470 0.000 0.000 0.259 51 S C 1.331 175.966 174.600 0.058 0.000 1.301 51 S CA -0.565 57.696 58.200 0.102 0.000 0.984 51 S CB 1.502 64.763 63.200 0.102 0.000 0.954 51 S HN 0.650 nan 8.310 nan 0.000 0.572 52 R N 0.283 120.814 120.500 0.050 0.000 2.096 52 R HA -0.143 4.198 4.340 0.000 0.000 0.235 52 R C 1.102 177.435 176.300 0.054 0.000 1.127 52 R CA 1.892 58.021 56.100 0.048 0.000 0.968 52 R CB -0.632 29.708 30.300 0.066 0.000 0.861 52 R HN 0.745 nan 8.270 nan 0.000 0.440 53 D N 0.303 120.726 120.400 0.038 0.000 2.104 53 D HA -0.152 4.488 4.640 0.000 0.000 0.194 53 D C 1.741 178.036 176.300 -0.009 0.000 0.994 53 D CA 1.677 55.683 54.000 0.009 0.000 0.830 53 D CB -0.300 40.511 40.800 0.020 0.000 0.959 53 D HN 0.385 nan 8.370 nan 0.000 0.452 54 A N 0.550 123.384 122.820 0.023 0.000 1.877 54 A HA -0.173 4.147 4.320 0.000 0.000 0.216 54 A C 2.145 179.726 177.584 -0.005 0.000 1.186 54 A CA 1.316 53.365 52.037 0.020 0.000 0.620 54 A CB -1.060 17.973 19.000 0.055 0.000 0.822 54 A HN 0.296 nan 8.150 nan 0.000 0.443 55 F N 0.887 120.739 119.950 -0.164 0.000 2.095 55 F HA -0.184 4.343 4.527 0.000 0.000 0.298 55 F C 1.891 177.532 175.800 -0.265 0.000 1.104 55 F CA 1.844 59.683 58.000 -0.268 0.000 1.232 55 F CB -0.389 38.386 39.000 -0.375 0.000 0.987 55 F HN 0.186 nan 8.300 nan 0.000 0.475 56 I N 0.609 120.850 120.570 -0.549 0.000 2.226 56 I HA -0.180 3.990 4.170 0.000 0.000 0.245 56 I C 2.035 177.944 176.117 -0.346 0.000 1.100 56 I CA 0.515 61.459 61.300 -0.592 0.000 1.374 56 I CB -1.226 36.581 38.000 -0.321 0.000 1.057 56 I HN 0.277 nan 8.210 nan 0.000 0.413 60 E N 1.940 122.083 120.200 -0.095 0.000 2.077 60 E HA -0.210 4.140 4.350 0.000 0.000 0.193 60 E C 1.000 177.589 176.600 -0.019 0.000 0.989 60 E CA 1.695 58.061 56.400 -0.057 0.000 0.800 60 E CB -0.068 29.590 29.700 -0.069 0.000 0.746 60 E HN 0.599 nan 8.360 nan 0.000 0.452 61 D N 0.377 120.775 120.400 -0.003 0.000 2.117 61 D HA -0.124 4.516 4.640 0.000 0.000 0.197 61 D C 1.486 177.787 176.300 0.002 0.000 0.987 61 D CA 1.366 55.369 54.000 0.006 0.000 0.829 61 D CB -0.113 40.699 40.800 0.020 0.000 0.961 61 D HN 0.166 nan 8.370 nan 0.000 0.460 62 A N 0.075 122.914 122.820 0.033 0.000 2.345 62 A HA 0.494 4.814 4.320 0.000 0.000 0.225 62 A C 1.008 178.568 177.584 -0.040 0.000 1.243 62 A CA 0.232 52.241 52.037 -0.048 0.000 0.875 62 A CB -0.225 18.688 19.000 -0.144 0.000 0.929 62 A HN 0.158 nan 8.150 nan 0.000 0.502 63 A N 0.418 123.240 122.820 0.003 0.000 2.561 63 A HA 0.350 4.670 4.320 0.000 0.000 0.234 63 A C -0.110 177.459 177.584 -0.025 0.000 1.055 63 A CA 0.467 52.503 52.037 -0.002 0.000 0.756 63 A CB 0.049 19.042 19.000 -0.012 0.000 0.986 63 A HN 0.322 nan 8.150 nan 0.000 0.505 64 D N 1.453 121.842 120.400 -0.019 0.000 2.542 64 D HA 0.505 5.146 4.640 0.000 0.000 0.252 64 D C 0.505 176.798 176.300 -0.011 0.000 1.222 64 D CA 0.203 54.189 54.000 -0.022 0.000 0.895 64 D CB 1.580 42.362 40.800 -0.029 0.000 1.207 64 D HN 0.428 nan 8.370 nan 0.000 0.558 65 A N 3.451 126.264 122.820 -0.011 0.000 2.167 65 A HA 0.024 4.344 4.320 0.000 0.000 0.214 65 A C 1.313 178.896 177.584 -0.002 0.000 1.151 65 A CA 0.942 52.974 52.037 -0.007 0.000 0.735 65 A CB 0.179 19.174 19.000 -0.009 0.000 0.802 65 A HN 0.513 nan 8.150 nan 0.000 0.467 66 E N -1.551 118.649 120.200 0.001 0.000 2.364 66 E HA 0.107 4.457 4.350 0.000 0.000 0.203 66 E C 0.820 177.429 176.600 0.015 0.000 0.888 66 E CA 0.367 56.771 56.400 0.006 0.000 0.989 66 E CB 0.001 29.703 29.700 0.003 0.000 0.985 66 E HN 0.257 nan 8.360 nan 0.000 0.499 67 T N 1.156 115.720 114.554 0.017 0.000 2.926 67 T HA 0.036 4.386 4.350 0.000 0.000 0.307 67 T C -0.616 174.114 174.700 0.050 0.000 1.059 67 T CA -0.254 61.865 62.100 0.032 0.000 1.122 67 T CB 0.270 69.157 68.868 0.031 0.000 0.972 67 T HN -0.107 nan 8.240 nan 0.000 0.545 68 D N 5.901 126.342 120.400 0.068 0.000 2.428 68 D HA 0.306 4.946 4.640 0.000 0.000 0.221 68 D C -1.868 174.513 176.300 0.136 0.000 1.123 68 D CA -1.089 52.968 54.000 0.095 0.000 0.869 68 D CB 1.300 42.152 40.800 0.087 0.000 1.032 68 D HN 0.466 nan 8.370 nan 0.000 0.506 69 P HA 0.177 nan 4.420 nan 0.000 0.278 69 P C -0.393 177.105 177.300 0.329 0.000 1.238 69 P CA -0.609 62.624 63.100 0.223 0.000 0.794 69 P CB 0.813 32.619 31.700 0.177 0.000 0.955 70 F N 4.885 124.957 119.950 0.203 0.000 2.443 70 F HA 0.469 4.996 4.527 0.000 0.000 0.353 70 F C -0.382 175.605 175.800 0.312 0.000 1.101 70 F CA 0.224 58.325 58.000 0.168 0.000 1.226 70 F CB 0.377 39.438 39.000 0.102 0.000 1.140 70 F HN 0.427 nan 8.300 nan 0.000 0.557 71 W N 4.719 125.310 121.300 -1.182 0.000 3.153 71 W HA 0.764 5.424 4.660 0.000 0.000 0.316 71 W C -2.277 173.681 176.519 -0.936 0.000 1.255 71 W CA -1.502 55.269 57.345 -0.957 0.000 1.192 71 W CB 0.795 30.049 29.460 -0.343 0.000 1.400 71 W HN 0.888 nan 8.180 nan 0.000 0.568 72 A N 2.263 124.829 122.820 -0.422 0.000 2.589 72 A HA 0.736 5.056 4.320 0.000 0.000 0.296 72 A C -1.804 175.770 177.584 -0.017 0.000 1.062 72 A CA -0.957 50.877 52.037 -0.338 0.000 0.686 72 A CB 1.519 20.361 19.000 -0.262 0.000 1.282 72 A HN 0.594 nan 8.150 nan 0.000 0.404 73 I N 2.112 122.676 120.570 -0.011 0.000 2.304 73 I HA 0.219 4.389 4.170 0.000 0.000 0.291 73 I C 0.967 177.058 176.117 -0.043 0.000 1.018 73 I CA -0.171 61.152 61.300 0.039 0.000 1.260 73 I CB 1.757 39.807 38.000 0.082 0.000 1.390 73 I HN 0.702 nan 8.210 nan 0.000 0.475 74 S N 2.816 118.450 115.700 -0.111 0.000 2.441 74 S HA 0.055 4.525 4.470 0.000 0.000 0.224 74 S C 0.597 175.198 174.600 0.002 0.000 1.043 74 S CA 0.199 58.325 58.200 -0.123 0.000 0.948 74 S CB 0.264 63.224 63.200 -0.401 0.000 0.810 74 S HN 0.704 nan 8.310 nan 0.000 0.504 75 S N 0.299 116.027 115.700 0.047 0.000 2.547 75 S HA 0.583 5.054 4.470 0.000 0.000 0.270 75 S C -1.821 172.803 174.600 0.040 0.000 1.150 75 S CA -0.656 57.581 58.200 0.062 0.000 0.850 75 S CB 1.636 64.896 63.200 0.100 0.000 1.118 75 S HN 0.368 nan 8.310 nan 0.000 0.461 76 V N 0.855 120.769 119.914 -0.001 0.000 2.668 76 V HA 0.922 5.042 4.120 0.000 0.000 0.304 76 V C -0.680 175.384 176.094 -0.051 0.000 1.071 76 V CA -0.437 61.837 62.300 -0.043 0.000 0.894 76 V CB 1.287 33.069 31.823 -0.069 0.000 1.008 76 V HN 0.711 nan 8.190 nan 0.000 0.425 77 S N 3.026 118.685 115.700 -0.069 0.000 2.526 77 S HA 0.912 5.382 4.470 0.000 0.000 0.293 77 S C -0.686 173.872 174.600 -0.069 0.000 1.092 77 S CA -0.680 57.486 58.200 -0.056 0.000 0.980 77 S CB 2.021 65.192 63.200 -0.049 0.000 1.048 77 S HN 0.953 nan 8.310 nan 0.000 0.483 78 V N 3.106 122.996 119.914 -0.040 0.000 2.686 78 V HA 0.542 4.663 4.120 0.000 0.000 0.306 78 V C -1.174 174.933 176.094 0.022 0.000 1.065 78 V CA -0.709 61.583 62.300 -0.013 0.000 0.894 78 V CB 2.022 33.836 31.823 -0.016 0.000 1.004 78 V HN 0.746 nan 8.190 nan 0.000 0.424 79 Q N 2.569 122.396 119.800 0.045 0.000 2.337 79 Q HA 0.529 4.869 4.340 0.000 0.000 0.264 79 Q C 0.687 176.716 176.000 0.048 0.000 1.007 79 Q CA 0.418 56.242 55.803 0.036 0.000 0.727 79 Q CB 1.809 30.559 28.738 0.020 0.000 1.256 79 Q HN 1.137 nan 8.270 nan 0.000 0.467 80 G N 4.312 113.135 108.800 0.038 0.000 2.634 80 G HA2 -0.396 3.564 3.960 0.000 0.000 0.318 80 G HA3 -0.396 3.564 3.960 0.000 0.000 0.318 80 G C 0.272 175.175 174.900 0.004 0.000 1.207 80 G CA 0.838 45.947 45.100 0.014 0.000 0.987 80 G HN 0.706 nan 8.290 nan 0.000 0.547 81 D N 1.131 121.511 120.400 -0.032 0.000 2.358 81 D HA 0.315 4.955 4.640 0.000 0.000 0.224 81 D C 1.119 177.422 176.300 0.006 0.000 1.123 81 D CA 0.537 54.454 54.000 -0.139 0.000 0.833 81 D CB -0.494 40.188 40.800 -0.196 0.000 0.946 81 D HN 1.095 nan 8.370 nan 0.000 0.505 82 I N -3.513 117.158 120.570 0.169 0.000 2.740 82 I HA 0.888 5.058 4.170 0.000 0.000 0.303 82 I C -0.759 175.515 176.117 0.261 0.000 1.044 82 I CA -1.409 60.034 61.300 0.238 0.000 1.064 82 I CB 2.323 40.384 38.000 0.100 0.000 1.249 82 I HN -0.079 nan 8.210 nan 0.000 0.433 86 H N 2.661 121.814 119.070 0.139 0.000 2.587 86 H HA 0.776 5.332 4.556 0.000 0.000 0.325 86 H C -1.776 173.680 175.328 0.215 0.000 1.012 86 H CA -0.723 55.506 56.048 0.302 0.000 1.213 86 H CB 1.631 31.612 29.762 0.365 0.000 1.431 86 H HN 0.338 nan 8.280 nan 0.000 0.492 87 V N 5.344 125.458 119.914 0.334 0.000 2.656 87 V HA 0.187 4.307 4.120 0.000 0.000 0.307 87 V C -0.368 175.865 176.094 0.232 0.000 1.051 87 V CA -0.879 61.541 62.300 0.201 0.000 0.893 87 V CB 1.956 33.937 31.823 0.263 0.000 0.999 87 V HN 0.830 nan 8.190 nan 0.000 0.426 88 E N 3.706 124.005 120.200 0.164 0.000 2.175 88 E HA 0.580 4.930 4.350 0.000 0.000 0.278 88 E C -0.845 175.953 176.600 0.329 0.000 0.969 88 E CA -0.434 56.133 56.400 0.279 0.000 0.796 88 E CB 1.561 31.450 29.700 0.315 0.000 1.104 88 E HN 0.899 nan 8.360 nan 0.000 0.395 89 N N 0.836 119.799 118.700 0.438 0.000 2.710 89 N HA 0.265 5.005 4.740 0.000 0.000 0.257 89 N C -1.839 174.001 175.510 0.551 0.000 1.327 89 N CA -0.861 52.445 53.050 0.426 0.000 0.861 89 N CB 1.278 39.905 38.487 0.233 0.000 1.532 89 N HN 0.030 nan 8.380 nan 0.000 0.499 90 D N -0.167 120.551 120.400 0.530 0.000 2.177 90 D HA 0.474 5.114 4.640 0.000 0.000 0.247 90 D C -1.357 175.214 176.300 0.451 0.000 1.063 90 D CA 0.389 54.680 54.000 0.486 0.000 0.867 90 D CB 0.861 41.889 40.800 0.381 0.000 1.168 90 D HN 0.593 nan 8.370 nan 0.000 0.445 91 W N 1.529 123.000 121.300 0.286 0.000 3.405 91 W HA 0.433 5.094 4.660 0.000 0.000 0.329 91 W C -0.426 176.215 176.519 0.203 0.000 1.142 91 W CA -0.756 56.664 57.345 0.126 0.000 1.235 91 W CB 0.830 30.214 29.460 -0.128 0.000 1.341 91 W HN 0.588 nan 8.180 nan 0.000 0.481 92 A N 4.173 126.572 122.820 -0.702 0.000 2.783 92 A HA 0.258 4.578 4.320 0.000 0.000 0.292 92 A C 1.259 178.706 177.584 -0.229 0.000 1.495 92 A CA 2.238 53.857 52.037 -0.697 0.000 0.787 92 A CB -1.926 16.276 19.000 -1.330 0.000 1.017 92 A HN 2.763 nan 8.150 nan 0.000 0.516 96 F N 1.547 121.630 119.950 0.221 0.000 2.561 96 F HA 0.468 4.995 4.527 0.000 0.000 0.321 96 F C -0.010 175.917 175.800 0.211 0.000 1.065 96 F CA -0.595 57.532 58.000 0.212 0.000 0.934 96 F CB 1.950 41.071 39.000 0.201 0.000 1.215 96 F HN 0.240 nan 8.300 nan 0.000 0.471 97 D N 1.792 122.404 120.400 0.352 0.000 2.303 97 D HA 0.239 4.879 4.640 0.000 0.000 0.236 97 D C -1.247 175.153 176.300 0.167 0.000 1.068 97 D CA -0.288 53.863 54.000 0.252 0.000 0.830 97 D CB 1.706 42.539 40.800 0.054 0.000 1.109 97 D HN 0.390 nan 8.370 nan 0.000 0.496 98 D N 1.577 122.121 120.400 0.240 0.000 2.278 98 D HA 0.313 4.953 4.640 0.000 0.000 0.245 98 D C -0.432 176.002 176.300 0.223 0.000 1.052 98 D CA -0.285 53.829 54.000 0.190 0.000 0.834 98 D CB 1.143 42.086 40.800 0.239 0.000 1.194 98 D HN 0.114 nan 8.370 nan 0.000 0.481 99 F N 1.714 121.714 119.950 0.083 0.000 2.426 99 F HA 0.449 4.977 4.527 0.001 0.000 0.348 99 F C 0.089 175.869 175.800 -0.033 0.000 1.124 99 F CA -0.830 57.178 58.000 0.014 0.000 1.008 99 F CB 0.834 39.809 39.000 -0.041 0.000 1.139 99 F HN 0.021 nan 8.300 nan 0.000 0.452 100 L N 3.007 124.304 121.223 0.122 0.000 2.365 100 L HA 0.708 5.048 4.340 0.000 0.000 0.273 100 L C -0.091 176.755 176.870 -0.041 0.000 1.000 100 L CA -0.825 53.997 54.840 -0.030 0.000 0.819 100 L CB 2.444 44.408 42.059 -0.158 0.000 1.284 100 L HN 0.616 nan 8.230 nan 0.000 0.418 101 T N -0.210 114.317 114.554 -0.044 0.000 2.856 101 T HA 0.834 5.184 4.350 0.000 0.000 0.283 101 T C -0.484 174.216 174.700 0.002 0.000 1.008 101 T CA -0.737 61.352 62.100 -0.018 0.000 0.997 101 T CB 1.999 70.864 68.868 -0.006 0.000 0.992 101 T HN 0.253 nan 8.240 nan 0.000 0.454 102 V N 2.476 122.427 119.914 0.061 0.000 2.925 102 V HA 0.742 4.862 4.120 0.000 0.000 0.311 102 V C -1.084 175.194 176.094 0.306 0.000 1.104 102 V CA -1.038 61.357 62.300 0.157 0.000 0.954 102 V CB 1.880 33.782 31.823 0.131 0.000 1.022 102 V HN 0.969 nan 8.190 nan 0.000 0.427 103 L N 3.373 124.795 121.223 0.331 0.000 2.386 103 L HA 0.715 5.055 4.340 0.000 0.000 0.271 103 L C -0.965 175.921 176.870 0.028 0.000 0.993 103 L CA -0.602 54.371 54.840 0.221 0.000 0.819 103 L CB 1.712 43.909 42.059 0.230 0.000 1.294 103 L HN 0.693 nan 8.230 nan 0.000 0.414 104 L N 5.218 126.154 121.223 -0.478 0.000 2.283 104 L HA 0.415 4.756 4.340 0.000 0.000 0.287 104 L C -1.237 175.449 176.870 -0.308 0.000 1.073 104 L CA 0.360 54.655 54.840 -0.908 0.000 0.822 104 L CB -0.063 41.009 42.059 -1.645 0.000 1.186 104 L HN 0.775 nan 8.230 nan 0.000 0.436 105 H N 4.197 123.124 119.070 -0.239 0.000 2.689 105 H HA 0.380 4.936 4.556 0.000 0.000 0.346 105 H C -0.501 174.775 175.328 -0.087 0.000 1.037 105 H CA -0.354 55.648 56.048 -0.078 0.000 1.234 105 H CB 0.931 30.777 29.762 0.140 0.000 1.572 105 H HN 0.663 nan 8.280 nan 0.000 0.524 106 E N 3.929 123.799 120.200 -0.550 0.000 2.269 106 E HA -0.226 4.124 4.350 0.000 0.000 0.223 106 E C 0.937 177.407 176.600 -0.217 0.000 1.244 106 E CA 1.298 57.458 56.400 -0.401 0.000 0.713 106 E CB -1.657 27.760 29.700 -0.472 0.000 1.178 106 E HN 1.199 nan 8.360 nan 0.000 0.370 107 G N -0.961 107.721 108.800 -0.196 0.000 2.184 107 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 107 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 107 G C 0.216 175.038 174.900 -0.130 0.000 0.975 107 G CA 0.582 45.598 45.100 -0.140 0.000 0.642 107 G HN 0.450 nan 8.290 nan 0.000 0.536 108 S N -0.718 114.885 115.700 -0.162 0.000 2.532 108 S HA 0.570 5.040 4.470 0.000 0.000 0.299 108 S C -0.634 173.873 174.600 -0.156 0.000 1.105 108 S CA -0.694 57.444 58.200 -0.105 0.000 1.018 108 S CB 1.088 64.245 63.200 -0.071 0.000 1.021 108 S HN 0.362 nan 8.310 nan 0.000 0.483 109 W N 3.283 124.554 121.300 -0.049 0.000 2.419 109 W HA 0.405 5.066 4.660 0.000 0.000 0.312 109 W C 0.821 177.233 176.519 -0.179 0.000 1.323 109 W CA -0.389 56.911 57.345 -0.074 0.000 1.293 109 W CB 0.402 29.828 29.460 -0.056 0.000 1.324 109 W HN 0.296 nan 8.180 nan 0.000 0.512 110 R N 3.904 124.373 120.500 -0.051 0.000 2.621 110 R HA 0.510 4.850 4.340 0.000 0.000 0.292 110 R C -0.617 175.559 176.300 -0.207 0.000 0.969 110 R CA -1.253 54.625 56.100 -0.369 0.000 0.887 110 R CB 2.000 31.665 30.300 -1.058 0.000 1.180 110 R HN 0.383 nan 8.270 nan 0.000 0.450 111 I N 2.515 122.894 120.570 -0.319 0.000 2.496 111 I HA -0.026 4.144 4.170 0.000 0.000 0.285 111 I C 1.228 177.401 176.117 0.092 0.000 1.080 111 I CA -0.065 61.080 61.300 -0.258 0.000 1.404 111 I CB 1.213 38.714 38.000 -0.833 0.000 1.403 111 I HN 0.460 nan 8.210 nan 0.000 0.539 112 V N 3.713 123.717 119.914 0.150 0.000 2.672 112 V HA 0.023 4.144 4.120 0.000 0.000 0.242 112 V C 0.702 176.850 176.094 0.089 0.000 1.059 112 V CA 0.854 63.263 62.300 0.182 0.000 1.081 112 V CB 0.515 32.398 31.823 0.101 0.000 0.752 112 V HN 0.804 nan 8.190 nan 0.000 0.472 113 S N -0.197 115.519 115.700 0.027 0.000 2.536 113 S HA 0.533 5.003 4.470 0.000 0.000 0.271 113 S C -1.257 173.316 174.600 -0.046 0.000 1.134 113 S CA -0.709 57.478 58.200 -0.022 0.000 0.897 113 S CB 1.846 65.024 63.200 -0.037 0.000 1.094 113 S HN 0.255 nan 8.310 nan 0.000 0.473 114 K N 3.357 123.706 120.400 -0.085 0.000 2.507 114 K HA 0.626 4.946 4.320 0.000 0.000 0.252 114 K C -1.167 175.376 176.600 -0.095 0.000 0.943 114 K CA -0.700 55.539 56.287 -0.080 0.000 0.808 114 K CB 1.560 33.990 32.500 -0.117 0.000 1.142 114 K HN 0.661 nan 8.250 nan 0.000 0.426 115 V N 1.459 121.356 119.914 -0.028 0.000 2.769 115 V HA 0.755 4.875 4.120 0.000 0.000 0.312 115 V C -1.233 174.863 176.094 0.003 0.000 1.061 115 V CA -0.741 61.505 62.300 -0.090 0.000 0.931 115 V CB 0.977 32.740 31.823 -0.098 0.000 1.010 115 V HN 0.787 nan 8.190 nan 0.000 0.433 116 Y N 1.929 122.190 120.300 -0.065 0.000 2.615 116 Y HA 0.969 5.519 4.550 0.000 0.000 0.341 116 Y C -0.706 175.226 175.900 0.053 0.000 1.089 116 Y CA -1.487 56.620 58.100 0.013 0.000 1.049 116 Y CB 1.729 40.275 38.460 0.144 0.000 1.296 116 Y HN 1.004 nan 8.280 nan 0.000 0.470 117 R N 1.312 121.956 120.500 0.239 0.000 2.725 117 R HA 0.721 5.061 4.340 0.000 0.000 0.277 117 R C -2.229 174.199 176.300 0.214 0.000 0.987 117 R CA -0.852 55.344 56.100 0.160 0.000 0.901 117 R CB 1.271 31.575 30.300 0.006 0.000 1.207 117 R HN 0.819 nan 8.270 nan 0.000 0.463 118 I N 3.347 123.974 120.570 0.094 0.000 2.315 118 I HA 0.392 4.562 4.170 0.000 0.000 0.291 118 I C 0.683 176.744 176.117 -0.094 0.000 1.006 118 I CA -0.748 60.438 61.300 -0.190 0.000 1.265 118 I CB 1.215 39.102 38.000 -0.188 0.000 1.387 118 I HN 0.475 nan 8.210 nan 0.000 0.475 119 R N 0.000 120.437 120.500 -0.104 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 119 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535