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 1wt5_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLS LPVTPGEPAS IScRSSQNIV HNNGITYLEW YLQKPGQSPQ DATA SEQUENCE LLIYKVSDRF SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYcFQGSHIP DATA SEQUENCE PTFGQGTKVE I 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.041 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 I N 1.090 121.609 120.570 -0.085 0.000 2.638 2 I HA 0.076 4.251 4.170 0.008 0.000 0.286 2 I C 0.601 176.673 176.117 -0.076 0.000 1.088 2 I CA -0.338 60.894 61.300 -0.113 0.000 1.397 2 I CB 1.219 39.091 38.000 -0.213 0.000 1.414 2 I HN -0.257 nan 8.210 nan 0.000 0.566 3 V N 6.974 126.859 119.914 -0.049 0.000 2.348 3 V HA 0.304 4.429 4.120 0.008 0.000 0.270 3 V C 0.124 176.212 176.094 -0.011 0.000 1.037 3 V CA -0.615 61.675 62.300 -0.018 0.000 0.872 3 V CB 0.765 32.587 31.823 -0.001 0.000 1.002 3 V HN 0.481 nan 8.190 nan 0.000 0.464 4 M N 4.126 123.724 119.600 -0.004 0.000 2.157 4 M HA 0.402 4.887 4.480 0.008 0.000 0.354 4 M C 0.009 176.341 176.300 0.053 0.000 1.170 4 M CA 0.005 55.312 55.300 0.011 0.000 1.060 4 M CB 0.985 33.573 32.600 -0.020 0.000 1.615 4 M HN 0.469 nan 8.290 nan 0.000 0.460 5 T N 4.047 118.642 114.554 0.068 0.000 2.791 5 T HA 0.472 4.827 4.350 0.008 0.000 0.288 5 T C -0.046 174.723 174.700 0.115 0.000 0.999 5 T CA -0.666 61.485 62.100 0.085 0.000 0.952 5 T CB 1.358 70.266 68.868 0.067 0.000 0.938 5 T HN 0.498 nan 8.240 nan 0.000 0.444 6 Q N 1.754 121.635 119.800 0.136 0.000 2.222 6 Q HA 0.730 5.075 4.340 0.008 0.000 0.252 6 Q C -0.439 175.647 176.000 0.143 0.000 0.926 6 Q CA -0.897 55.013 55.803 0.179 0.000 0.899 6 Q CB 1.666 30.535 28.738 0.219 0.000 1.250 6 Q HN 0.778 nan 8.270 nan 0.000 0.441 7 S N 0.570 116.358 115.700 0.147 0.000 2.566 7 S HA 0.585 5.060 4.470 0.008 0.000 0.273 7 S C -2.839 171.816 174.600 0.092 0.000 1.157 7 S CA -1.305 56.956 58.200 0.101 0.000 0.938 7 S CB 1.905 65.153 63.200 0.080 0.000 1.087 7 S HN 0.358 nan 8.310 nan 0.000 0.474 8 P HA 0.341 nan 4.420 nan 0.000 0.279 8 P C 0.197 177.537 177.300 0.067 0.000 1.282 8 P CA -0.691 62.442 63.100 0.056 0.000 0.788 8 P CB 0.718 32.439 31.700 0.035 0.000 1.139 9 L N -1.226 120.032 121.223 0.058 0.000 2.416 9 L HA 0.147 4.492 4.340 0.008 0.000 0.216 9 L C 1.275 178.174 176.870 0.048 0.000 1.098 9 L CA 1.170 56.046 54.840 0.059 0.000 0.840 9 L CB -0.621 41.471 42.059 0.055 0.000 0.981 9 L HN 0.431 nan 8.230 nan 0.000 0.462 10 S N -0.071 115.653 115.700 0.040 0.000 2.557 10 S HA 0.551 5.026 4.470 0.008 0.000 0.291 10 S C -0.896 173.721 174.600 0.028 0.000 1.116 10 S CA -0.448 57.773 58.200 0.034 0.000 0.992 10 S CB 1.603 64.820 63.200 0.029 0.000 1.028 10 S HN 0.131 nan 8.310 nan 0.000 0.484 11 L N 5.613 126.853 121.223 0.028 0.000 2.480 11 L HA 0.455 4.800 4.340 0.008 0.000 0.253 11 L C -2.699 174.179 176.870 0.013 0.000 1.324 11 L CA -1.933 52.914 54.840 0.013 0.000 0.916 11 L CB 1.802 43.859 42.059 -0.002 0.000 1.160 11 L HN 0.481 nan 8.230 nan 0.000 0.503 12 P HA 0.058 nan 4.420 nan 0.000 0.271 12 P C -0.663 176.638 177.300 0.002 0.000 1.233 12 P CA 0.136 63.243 63.100 0.012 0.000 0.764 12 P CB 0.961 32.667 31.700 0.011 0.000 0.825 13 V N 1.239 121.154 119.914 0.002 0.000 2.581 13 V HA 0.663 4.788 4.120 0.008 0.000 0.303 13 V C 0.143 176.233 176.094 -0.008 0.000 1.041 13 V CA -0.791 61.503 62.300 -0.010 0.000 0.907 13 V CB 1.433 33.244 31.823 -0.020 0.000 0.994 13 V HN 0.539 nan 8.190 nan 0.000 0.442 14 T N 1.914 116.460 114.554 -0.014 0.000 2.729 14 T HA 0.435 4.790 4.350 0.008 0.000 0.296 14 T C -2.465 172.225 174.700 -0.016 0.000 0.928 14 T CA -1.775 60.318 62.100 -0.012 0.000 1.045 14 T CB 0.508 69.367 68.868 -0.014 0.000 0.902 14 T HN 0.705 nan 8.240 nan 0.000 0.500 15 P HA 0.156 nan 4.420 nan 0.000 0.242 15 P C 1.154 178.442 177.300 -0.021 0.000 1.116 15 P CA 1.356 64.448 63.100 -0.013 0.000 0.954 15 P CB -0.449 31.248 31.700 -0.005 0.000 0.908 16 G N 2.124 110.905 108.800 -0.032 0.000 2.545 16 G HA2 -0.164 3.801 3.960 0.008 0.000 0.195 16 G HA3 -0.164 3.801 3.960 0.008 0.000 0.195 16 G C 0.125 174.997 174.900 -0.046 0.000 1.009 16 G CA -0.383 44.694 45.100 -0.037 0.000 0.703 16 G HN 0.555 nan 8.290 nan 0.000 0.479 17 E N 2.841 123.014 120.200 -0.044 0.000 2.313 17 E HA 0.594 4.949 4.350 0.008 0.000 0.272 17 E C -1.903 174.658 176.600 -0.066 0.000 1.038 17 E CA -2.016 54.354 56.400 -0.049 0.000 0.863 17 E CB 1.383 31.060 29.700 -0.038 0.000 1.060 17 E HN 0.240 nan 8.360 nan 0.000 0.402 18 P HA 0.218 nan 4.420 nan 0.000 0.272 18 P C -1.303 175.940 177.300 -0.096 0.000 1.240 18 P CA -0.312 62.731 63.100 -0.095 0.000 0.791 18 P CB 1.158 32.806 31.700 -0.088 0.000 0.978 19 A N 0.502 123.247 122.820 -0.125 0.000 2.485 19 A HA 0.726 5.051 4.320 0.008 0.000 0.292 19 A C -0.762 176.731 177.584 -0.152 0.000 1.147 19 A CA -0.582 51.378 52.037 -0.128 0.000 0.750 19 A CB 1.534 20.445 19.000 -0.147 0.000 1.331 19 A HN 0.550 nan 8.150 nan 0.000 0.419 20 S N -0.473 115.141 115.700 -0.143 0.000 2.535 20 S HA 0.679 5.154 4.470 0.008 0.000 0.272 20 S C -1.711 172.812 174.600 -0.129 0.000 1.149 20 S CA -0.468 57.642 58.200 -0.149 0.000 0.888 20 S CB 0.625 63.768 63.200 -0.095 0.000 1.110 20 S HN 0.701 nan 8.310 nan 0.000 0.463 21 I N 3.164 123.636 120.570 -0.164 0.000 2.499 21 I HA 0.396 4.571 4.170 0.008 0.000 0.288 21 I C -0.109 176.063 176.117 0.092 0.000 1.048 21 I CA -0.574 60.696 61.300 -0.050 0.000 1.062 21 I CB 2.388 40.337 38.000 -0.085 0.000 1.238 21 I HN 0.493 nan 8.210 nan 0.000 0.426 22 S N 3.768 119.582 115.700 0.190 0.000 2.654 22 S HA 0.567 5.042 4.470 0.008 0.000 0.283 22 S C -0.790 174.042 174.600 0.387 0.000 1.180 22 S CA -0.574 57.784 58.200 0.263 0.000 1.021 22 S CB 1.902 65.189 63.200 0.146 0.000 1.018 22 S HN 0.745 nan 8.310 nan 0.000 0.532 23 c N 3.249 122.082 118.600 0.390 0.000 2.716 23 c HA 0.626 5.201 4.570 0.008 0.000 0.366 23 c C -1.241 173.012 174.090 0.273 0.000 1.073 23 c CA -0.728 55.785 56.329 0.306 0.000 1.260 23 c CB 0.081 42.728 42.510 0.228 0.000 1.755 23 c HN 1.073 nan 8.230 nan 0.000 0.475 24 R N 3.958 124.559 120.500 0.168 0.000 2.480 24 R HA 0.750 5.095 4.340 0.008 0.000 0.306 24 R C -0.336 176.026 176.300 0.103 0.000 0.958 24 R CA -0.193 55.975 56.100 0.114 0.000 0.861 24 R CB 1.461 31.788 30.300 0.045 0.000 1.171 24 R HN 0.729 nan 8.270 nan 0.000 0.445 25 S N 1.218 116.993 115.700 0.126 0.000 2.584 25 S HA 0.062 4.537 4.470 0.008 0.000 0.273 25 S C 1.007 175.613 174.600 0.010 0.000 1.311 25 S CA -0.417 57.821 58.200 0.064 0.000 1.034 25 S CB 1.628 64.885 63.200 0.096 0.000 0.939 25 S HN 0.775 nan 8.310 nan 0.000 0.513 26 S N -0.103 115.585 115.700 -0.021 0.000 2.603 26 S HA 0.121 4.596 4.470 0.008 0.000 0.229 26 S C 0.300 174.880 174.600 -0.034 0.000 0.972 26 S CA 0.204 58.390 58.200 -0.024 0.000 0.935 26 S CB -0.576 62.608 63.200 -0.026 0.000 0.769 26 S HN 0.854 nan 8.310 nan 0.000 0.536 27 Q N 0.957 120.727 119.800 -0.050 0.000 2.721 27 Q HA 0.264 4.609 4.340 0.008 0.000 0.282 27 Q C -1.395 174.576 176.000 -0.048 0.000 0.932 27 Q CA -0.580 55.194 55.803 -0.049 0.000 0.816 27 Q CB 0.645 29.346 28.738 -0.062 0.000 1.506 27 Q HN 0.177 nan 8.270 nan 0.000 0.399 28 N N 2.236 120.935 118.700 -0.002 0.000 2.293 28 N HA -0.035 4.710 4.740 0.008 0.000 0.253 28 N C 0.014 175.553 175.510 0.048 0.000 1.248 28 N CA 1.025 54.102 53.050 0.045 0.000 0.845 28 N CB 0.285 38.810 38.487 0.063 0.000 1.073 28 N HN 0.624 nan 8.380 nan 0.000 0.464 29 I N 1.086 121.725 120.570 0.115 0.000 3.326 29 I HA 0.219 4.394 4.170 0.008 0.000 0.336 29 I C -0.021 176.228 176.117 0.221 0.000 1.543 29 I CA -0.889 60.491 61.300 0.133 0.000 1.013 29 I CB 0.540 38.546 38.000 0.009 0.000 1.468 29 I HN 0.140 nan 8.210 nan 0.000 0.515 30 V N 0.405 120.446 119.914 0.213 0.000 2.407 30 V HA 0.462 4.587 4.120 0.008 0.000 0.278 30 V C -0.069 176.146 176.094 0.201 0.000 1.037 30 V CA -0.061 62.342 62.300 0.173 0.000 0.900 30 V CB 1.078 32.970 31.823 0.115 0.000 0.983 30 V HN 0.520 nan 8.190 nan 0.000 0.459 31 H N 4.629 123.780 119.070 0.135 0.000 2.745 31 H HA 0.177 4.738 4.556 0.007 0.000 0.373 31 H C 1.498 176.866 175.328 0.067 0.000 1.226 31 H CA 1.357 57.483 56.048 0.130 0.000 1.435 31 H CB 0.750 30.680 29.762 0.280 0.000 1.461 31 H HN 0.879 nan 8.280 nan 0.000 0.616 32 N N 1.483 119.865 118.700 -0.530 0.000 2.272 32 N HA -0.229 4.516 4.740 0.008 0.000 0.185 32 N C 0.710 176.221 175.510 0.001 0.000 1.014 32 N CA 1.209 54.113 53.050 -0.244 0.000 0.870 32 N CB -0.059 38.237 38.487 -0.318 0.000 0.975 32 N HN 0.752 nan 8.380 nan 0.000 0.433 33 N N -0.224 118.621 118.700 0.242 0.000 2.521 33 N HA 0.025 4.770 4.740 0.008 0.000 0.188 33 N C 1.158 176.748 175.510 0.134 0.000 1.146 33 N CA 1.124 54.311 53.050 0.229 0.000 0.893 33 N CB -0.314 38.363 38.487 0.317 0.000 0.975 33 N HN 0.281 nan 8.380 nan 0.000 0.451 34 G N -0.445 108.422 108.800 0.112 0.000 2.199 34 G HA2 -0.274 3.691 3.960 0.008 0.000 0.254 34 G HA3 -0.274 3.691 3.960 0.008 0.000 0.254 34 G C -0.112 174.798 174.900 0.017 0.000 0.982 34 G CA 0.247 45.380 45.100 0.056 0.000 0.632 34 G HN 0.405 nan 8.290 nan 0.000 0.529 35 I N 2.050 122.608 120.570 -0.019 0.000 2.395 35 I HA 0.343 4.518 4.170 0.008 0.000 0.289 35 I C 0.319 176.278 176.117 -0.262 0.000 1.023 35 I CA -0.187 60.969 61.300 -0.241 0.000 1.350 35 I CB 1.528 39.203 38.000 -0.542 0.000 1.409 35 I HN -0.024 nan 8.210 nan 0.000 0.507 36 T N 6.275 120.705 114.554 -0.208 0.000 2.811 36 T HA 0.236 4.591 4.350 0.008 0.000 0.309 36 T C -0.072 174.516 174.700 -0.186 0.000 1.005 36 T CA -0.192 61.855 62.100 -0.088 0.000 0.955 36 T CB -0.353 68.522 68.868 0.012 0.000 0.970 36 T HN 0.219 nan 8.240 nan 0.000 0.496 37 Y N 3.213 123.506 120.300 -0.012 0.000 2.937 37 Y HA 0.266 4.821 4.550 0.007 0.000 0.364 37 Y C 0.396 176.224 175.900 -0.120 0.000 1.164 37 Y CA -0.710 57.373 58.100 -0.028 0.000 2.025 37 Y CB -0.469 37.978 38.460 -0.021 0.000 2.155 37 Y HN 0.466 nan 8.280 nan 0.000 0.409 38 L N 1.917 123.069 121.223 -0.119 0.000 2.264 38 L HA 0.438 4.783 4.340 0.008 0.000 0.289 38 L C -0.526 176.257 176.870 -0.145 0.000 1.044 38 L CA -0.120 54.528 54.840 -0.319 0.000 0.807 38 L CB 0.771 42.349 42.059 -0.801 0.000 1.192 38 L HN 0.298 nan 8.230 nan 0.000 0.425 39 E N 3.377 123.529 120.200 -0.081 0.000 2.369 39 E HA 0.409 4.764 4.350 0.008 0.000 0.270 39 E C -1.864 174.620 176.600 -0.193 0.000 0.909 39 E CA -0.586 55.799 56.400 -0.025 0.000 0.775 39 E CB 1.646 31.390 29.700 0.073 0.000 1.270 39 E HN 0.485 nan 8.360 nan 0.000 0.445 40 W N 0.993 122.240 121.300 -0.088 0.000 2.632 40 W HA 0.450 5.109 4.660 -0.002 0.000 0.328 40 W C -0.984 175.393 176.519 -0.237 0.000 1.044 40 W CA -0.375 56.980 57.345 0.017 0.000 1.225 40 W CB 1.024 30.536 29.460 0.088 0.000 1.396 40 W HN 0.423 nan 8.180 nan 0.000 0.499 41 Y N 2.902 123.439 120.300 0.394 0.000 2.485 41 Y HA 0.630 5.184 4.550 0.007 0.000 0.345 41 Y C -0.526 175.487 175.900 0.188 0.000 0.998 41 Y CA -1.354 56.879 58.100 0.222 0.000 1.059 41 Y CB 1.852 40.423 38.460 0.186 0.000 1.234 41 Y HN 0.186 nan 8.280 nan 0.000 0.461 42 L N 2.938 124.232 121.223 0.118 0.000 2.362 42 L HA 0.518 4.863 4.340 0.008 0.000 0.275 42 L C -1.025 175.793 176.870 -0.086 0.000 0.998 42 L CA -0.596 54.115 54.840 -0.216 0.000 0.820 42 L CB 1.954 43.737 42.059 -0.460 0.000 1.270 42 L HN 0.715 nan 8.230 nan 0.000 0.415 43 Q N 4.533 124.273 119.800 -0.099 0.000 2.508 43 Q HA 0.334 4.679 4.340 0.008 0.000 0.247 43 Q C -0.828 175.129 176.000 -0.072 0.000 1.047 43 Q CA -0.544 55.247 55.803 -0.020 0.000 0.783 43 Q CB 0.710 29.502 28.738 0.090 0.000 1.172 43 Q HN 0.669 nan 8.270 nan 0.000 0.515 44 K N 3.009 123.367 120.400 -0.070 0.000 2.380 44 K HA 0.131 4.456 4.320 0.008 0.000 0.267 44 K C -2.354 174.235 176.600 -0.018 0.000 0.990 44 K CA -1.432 54.828 56.287 -0.046 0.000 0.946 44 K CB 0.061 32.548 32.500 -0.022 0.000 0.937 44 K HN 0.393 nan 8.250 nan 0.000 0.491 45 P HA -0.150 nan 4.420 nan 0.000 0.253 45 P C 0.454 177.755 177.300 0.001 0.000 1.159 45 P CA 1.323 64.424 63.100 0.002 0.000 0.779 45 P CB 0.022 31.728 31.700 0.009 0.000 0.745 46 G N 2.259 111.059 108.800 0.000 0.000 2.189 46 G HA2 -0.284 3.681 3.960 0.008 0.000 0.267 46 G HA3 -0.284 3.681 3.960 0.008 0.000 0.267 46 G C 0.092 174.989 174.900 -0.005 0.000 0.975 46 G CA -0.039 45.060 45.100 -0.002 0.000 0.644 46 G HN 0.562 nan 8.290 nan 0.000 0.537 47 Q N 0.059 119.856 119.800 -0.006 0.000 2.241 47 Q HA 0.656 5.001 4.340 0.008 0.000 0.262 47 Q C 0.237 176.228 176.000 -0.014 0.000 1.014 47 Q CA -0.516 55.283 55.803 -0.008 0.000 0.885 47 Q CB 1.399 30.135 28.738 -0.004 0.000 1.311 47 Q HN 0.225 nan 8.270 nan 0.000 0.461 48 S N 1.882 117.571 115.700 -0.018 0.000 2.584 48 S HA 0.184 4.659 4.470 0.008 0.000 0.270 48 S C -2.188 172.399 174.600 -0.023 0.000 1.346 48 S CA -0.865 57.316 58.200 -0.032 0.000 1.018 48 S CB -0.055 63.125 63.200 -0.034 0.000 0.899 48 S HN 0.360 nan 8.310 nan 0.000 0.542 49 P HA 0.155 nan 4.420 nan 0.000 0.269 49 P C -0.774 176.555 177.300 0.048 0.000 1.215 49 P CA -0.278 62.821 63.100 -0.002 0.000 0.780 49 P CB 0.285 31.924 31.700 -0.102 0.000 0.898 50 Q N 1.132 121.007 119.800 0.124 0.000 2.389 50 Q HA 0.538 4.883 4.340 0.008 0.000 0.277 50 Q C -1.403 174.689 176.000 0.153 0.000 1.082 50 Q CA -1.266 54.612 55.803 0.125 0.000 0.810 50 Q CB 1.181 29.956 28.738 0.061 0.000 1.374 50 Q HN 0.157 nan 8.270 nan 0.000 0.422 51 L N 3.322 124.552 121.223 0.012 0.000 2.418 51 L HA 0.145 4.490 4.340 0.008 0.000 0.274 51 L C -0.352 176.428 176.870 -0.151 0.000 1.135 51 L CA 0.430 55.069 54.840 -0.336 0.000 0.870 51 L CB 0.209 41.843 42.059 -0.709 0.000 1.154 51 L HN 0.950 nan 8.230 nan 0.000 0.462 52 L N 5.118 126.241 121.223 -0.168 0.000 2.347 52 L HA 0.285 4.630 4.340 0.008 0.000 0.196 52 L C 0.066 176.987 176.870 0.085 0.000 1.072 52 L CA 0.135 54.941 54.840 -0.056 0.000 0.817 52 L CB 0.175 42.160 42.059 -0.125 0.000 1.029 52 L HN 0.442 nan 8.230 nan 0.000 0.478 53 I N -0.686 119.947 120.570 0.105 0.000 2.647 53 I HA 0.294 4.469 4.170 0.008 0.000 0.295 53 I C -1.029 175.213 176.117 0.210 0.000 1.078 53 I CA -0.616 60.799 61.300 0.193 0.000 1.048 53 I CB 1.904 40.039 38.000 0.225 0.000 1.239 53 I HN 0.050 nan 8.210 nan 0.000 0.421 54 Y N 1.904 122.231 120.300 0.044 0.000 2.638 54 Y HA 0.564 5.119 4.550 0.009 0.000 0.339 54 Y C 0.213 176.133 175.900 0.034 0.000 1.084 54 Y CA -1.441 56.670 58.100 0.018 0.000 1.068 54 Y CB 1.164 39.624 38.460 -0.001 0.000 1.294 54 Y HN 0.533 nan 8.280 nan 0.000 0.480 55 K N 1.551 121.960 120.400 0.014 0.000 3.071 55 K HA -0.249 4.076 4.320 0.008 0.000 0.262 55 K C 0.268 176.796 176.600 -0.120 0.000 0.977 55 K CA 0.861 57.077 56.287 -0.120 0.000 0.721 55 K CB -1.465 30.927 32.500 -0.181 0.000 1.293 55 K HN 0.850 nan 8.250 nan 0.000 0.475 56 V N -3.480 116.399 119.914 -0.059 0.000 0.456 56 V HA -0.464 3.661 4.120 0.008 0.000 0.092 56 V C 1.124 177.265 176.094 0.078 0.000 2.503 56 V CA 2.640 64.954 62.300 0.024 0.000 3.694 56 V CB -1.416 30.451 31.823 0.072 0.000 0.970 56 V HN 0.824 nan 8.190 nan 0.000 1.019 57 S N -2.261 113.424 115.700 -0.025 0.000 2.893 57 S HA 0.297 4.772 4.470 0.008 0.000 0.258 57 S C -0.274 174.259 174.600 -0.111 0.000 1.034 57 S CA 0.007 58.193 58.200 -0.024 0.000 1.167 57 S CB 0.614 63.816 63.200 0.003 0.000 1.137 57 S HN 0.573 nan 8.310 nan 0.000 0.650 58 D N 2.925 123.145 120.400 -0.301 0.000 2.295 58 D HA 0.323 4.968 4.640 0.008 0.000 0.248 58 D C -0.026 176.115 176.300 -0.265 0.000 1.154 58 D CA -0.100 53.635 54.000 -0.441 0.000 0.857 58 D CB 0.872 41.056 40.800 -1.027 0.000 1.117 58 D HN 0.244 nan 8.370 nan 0.000 0.468 59 R N 1.489 121.990 120.500 0.002 0.000 2.491 59 R HA 0.180 4.525 4.340 0.008 0.000 0.283 59 R C 0.128 176.659 176.300 0.384 0.000 1.072 59 R CA -0.518 55.684 56.100 0.170 0.000 1.048 59 R CB 0.606 30.986 30.300 0.133 0.000 0.983 59 R HN 0.310 nan 8.270 nan 0.000 0.450 60 F N 1.833 121.930 119.950 0.246 0.000 2.418 60 F HA 0.052 4.583 4.527 0.008 0.000 0.341 60 F C 0.395 176.260 175.800 0.109 0.000 1.120 60 F CA -0.735 57.393 58.000 0.213 0.000 1.232 60 F CB 0.829 39.876 39.000 0.077 0.000 1.175 60 F HN 0.542 nan 8.300 nan 0.000 0.569 61 S N 3.073 118.426 115.700 -0.579 0.000 2.575 61 S HA 0.391 4.866 4.470 0.008 0.000 0.295 61 S C 0.960 175.334 174.600 -0.377 0.000 1.267 61 S CA 0.018 57.953 58.200 -0.441 0.000 1.074 61 S CB 0.203 63.117 63.200 -0.478 0.000 0.829 61 S HN 1.853 nan 8.310 nan 0.000 0.497 62 G N 1.478 110.187 108.800 -0.151 0.000 2.234 62 G HA2 -0.241 3.724 3.960 0.008 0.000 0.235 62 G HA3 -0.241 3.724 3.960 0.008 0.000 0.235 62 G C 0.030 174.933 174.900 0.005 0.000 0.997 62 G CA -0.188 44.867 45.100 -0.074 0.000 0.623 62 G HN 1.191 nan 8.290 nan 0.000 0.514 63 V N 3.079 123.012 119.914 0.033 0.000 2.488 63 V HA 0.414 4.539 4.120 0.008 0.000 0.277 63 V C -1.065 175.125 176.094 0.161 0.000 1.046 63 V CA -1.093 61.262 62.300 0.092 0.000 0.986 63 V CB 1.037 32.915 31.823 0.092 0.000 0.989 63 V HN 0.188 nan 8.190 nan 0.000 0.475 64 P HA 0.060 nan 4.420 nan 0.000 0.269 64 P C 0.296 177.737 177.300 0.235 0.000 1.217 64 P CA -0.158 63.081 63.100 0.233 0.000 0.783 64 P CB 0.419 32.277 31.700 0.263 0.000 0.898 65 D N 0.469 120.936 120.400 0.112 0.000 2.350 65 D HA -0.135 4.510 4.640 0.008 0.000 0.216 65 D C 1.278 177.588 176.300 0.016 0.000 0.968 65 D CA 0.834 54.876 54.000 0.070 0.000 0.894 65 D CB -0.339 40.478 40.800 0.029 0.000 0.909 65 D HN 0.227 nan 8.370 nan 0.000 0.520 66 R N -0.469 119.995 120.500 -0.061 0.000 2.127 66 R HA -0.019 4.326 4.340 0.008 0.000 0.238 66 R C 0.065 176.165 176.300 -0.333 0.000 1.134 66 R CA 0.563 56.507 56.100 -0.261 0.000 0.975 66 R CB -0.370 29.651 30.300 -0.465 0.000 0.865 66 R HN 0.264 nan 8.270 nan 0.000 0.447 67 F N 0.484 120.425 119.950 -0.015 0.000 2.375 67 F HA 0.208 4.737 4.527 0.004 0.000 0.333 67 F C 0.618 176.390 175.800 -0.047 0.000 1.104 67 F CA -0.369 57.608 58.000 -0.037 0.000 1.149 67 F CB 1.472 40.478 39.000 0.011 0.000 1.190 67 F HN -0.099 nan 8.300 nan 0.000 0.533 68 S N 0.311 116.067 115.700 0.094 0.000 2.558 68 S HA 0.790 5.265 4.470 0.008 0.000 0.277 68 S C -0.920 173.649 174.600 -0.050 0.000 1.143 68 S CA -0.851 57.363 58.200 0.024 0.000 0.865 68 S CB 1.252 64.451 63.200 -0.002 0.000 1.102 68 S HN 1.036 nan 8.310 nan 0.000 0.454 69 G N 0.300 109.091 108.800 -0.016 0.000 2.569 69 G HA2 0.861 4.826 3.960 0.008 0.000 0.300 69 G HA3 0.861 4.826 3.960 0.008 0.000 0.300 69 G C -0.597 174.352 174.900 0.081 0.000 1.269 69 G CA -0.317 44.783 45.100 0.001 0.000 0.959 69 G HN 1.778 nan 8.290 nan 0.000 0.478 70 S N -1.458 114.336 115.700 0.156 0.000 2.757 70 S HA 0.954 5.429 4.470 0.008 0.000 0.285 70 S C 0.005 174.773 174.600 0.279 0.000 1.196 70 S CA 0.155 58.452 58.200 0.162 0.000 0.856 70 S CB 1.428 64.675 63.200 0.079 0.000 1.212 70 S HN 2.682 nan 8.310 nan 0.000 0.516 71 G N -0.226 108.685 108.800 0.185 0.000 2.423 71 G HA2 0.465 4.430 3.960 0.008 0.000 0.684 71 G HA3 0.465 4.430 3.960 0.008 0.000 0.684 71 G C -0.586 174.357 174.900 0.072 0.000 1.309 71 G CA 0.163 45.320 45.100 0.095 0.000 0.950 71 G HN 2.376 nan 8.290 nan 0.000 0.587 72 S N -1.412 114.154 115.700 -0.224 0.000 2.567 72 S HA 0.874 5.349 4.470 0.008 0.000 0.270 72 S C 1.283 175.727 174.600 -0.260 0.000 1.152 72 S CA 0.686 58.834 58.200 -0.087 0.000 0.835 72 S CB 1.280 64.469 63.200 -0.019 0.000 1.115 72 S HN 2.998 nan 8.310 nan 0.000 0.459 73 G N 1.561 110.338 108.800 -0.037 0.000 4.608 73 G HA2 -0.407 3.558 3.960 0.008 0.000 0.352 73 G HA3 -0.407 3.558 3.960 0.008 0.000 0.352 73 G C 0.934 175.792 174.900 -0.070 0.000 1.395 73 G CA 1.866 46.949 45.100 -0.029 0.000 1.148 73 G HN 1.974 nan 8.290 nan 0.000 0.804 74 T N 0.420 114.812 114.554 -0.270 0.000 3.058 74 T HA 0.339 4.694 4.350 0.008 0.000 0.278 74 T C -0.587 173.851 174.700 -0.436 0.000 0.974 74 T CA 0.942 62.905 62.100 -0.228 0.000 0.893 74 T CB 0.109 68.920 68.868 -0.095 0.000 1.138 74 T HN 0.484 nan 8.240 nan 0.000 0.529 75 D N 1.018 120.954 120.400 -0.774 0.000 2.502 75 D HA 0.492 5.137 4.640 0.008 0.000 0.249 75 D C -1.176 174.611 176.300 -0.855 0.000 1.092 75 D CA -0.175 53.484 54.000 -0.568 0.000 0.839 75 D CB 1.597 42.243 40.800 -0.257 0.000 1.264 75 D HN 0.219 nan 8.370 nan 0.000 0.511 76 F N -0.010 120.021 119.950 0.134 0.000 2.599 76 F HA 0.542 5.072 4.527 0.005 0.000 0.311 76 F C 0.417 176.405 175.800 0.314 0.000 1.076 76 F CA -0.829 57.305 58.000 0.222 0.000 0.937 76 F CB 2.517 41.673 39.000 0.261 0.000 1.282 76 F HN 0.003 nan 8.300 nan 0.000 0.460 77 T N 2.253 117.089 114.554 0.470 0.000 3.032 77 T HA 0.588 4.943 4.350 0.008 0.000 0.312 77 T C -2.042 172.617 174.700 -0.069 0.000 1.078 77 T CA -0.471 61.763 62.100 0.223 0.000 1.028 77 T CB 1.068 69.990 68.868 0.089 0.000 1.091 77 T HN 0.598 nan 8.240 nan 0.000 0.457 78 L N 4.145 125.051 121.223 -0.529 0.000 2.325 78 L HA 0.751 5.096 4.340 0.008 0.000 0.279 78 L C -0.705 175.915 176.870 -0.418 0.000 1.054 78 L CA -0.004 54.360 54.840 -0.794 0.000 0.804 78 L CB 0.959 42.084 42.059 -1.557 0.000 1.200 78 L HN 0.676 nan 8.230 nan 0.000 0.436 79 K N 6.311 126.541 120.400 -0.283 0.000 2.502 79 K HA 0.482 4.807 4.320 0.008 0.000 0.254 79 K C -1.058 175.419 176.600 -0.205 0.000 0.947 79 K CA -0.286 55.878 56.287 -0.205 0.000 0.834 79 K CB 1.658 34.076 32.500 -0.136 0.000 1.112 79 K HN 0.541 nan 8.250 nan 0.000 0.427 80 I N 3.011 123.429 120.570 -0.254 0.000 2.661 80 I HA 0.029 4.204 4.170 0.008 0.000 0.292 80 I C 0.221 176.169 176.117 -0.282 0.000 1.189 80 I CA -0.509 60.577 61.300 -0.357 0.000 1.123 80 I CB 0.509 38.285 38.000 -0.374 0.000 1.709 80 I HN 0.518 nan 8.210 nan 0.000 0.566 81 S N 4.771 120.335 115.700 -0.228 0.000 2.546 81 S HA 0.092 4.567 4.470 0.008 0.000 0.290 81 S C 0.695 175.190 174.600 -0.175 0.000 1.262 81 S CA -0.416 57.685 58.200 -0.165 0.000 1.083 81 S CB 0.503 63.627 63.200 -0.126 0.000 0.859 81 S HN 0.808 nan 8.310 nan 0.000 0.495 82 R N 1.546 121.964 120.500 -0.137 0.000 2.650 82 R HA -0.125 4.220 4.340 0.008 0.000 0.315 82 R C -1.429 174.785 176.300 -0.144 0.000 0.986 82 R CA 0.224 56.254 56.100 -0.117 0.000 0.744 82 R CB -1.995 28.244 30.300 -0.103 0.000 2.072 82 R HN 0.653 nan 8.270 nan 0.000 0.477 83 V N 4.135 123.977 119.914 -0.121 0.000 2.614 83 V HA 0.189 4.314 4.120 0.008 0.000 0.291 83 V C 1.133 177.194 176.094 -0.057 0.000 1.049 83 V CA 0.346 62.583 62.300 -0.105 0.000 1.038 83 V CB 1.410 33.191 31.823 -0.070 0.000 0.980 83 V HN 0.503 nan 8.190 nan 0.000 0.481 84 E N 2.280 122.461 120.200 -0.032 0.000 2.281 84 E HA 0.597 4.952 4.350 0.008 0.000 0.257 84 E C 1.022 177.642 176.600 0.034 0.000 0.971 84 E CA -0.372 56.028 56.400 0.001 0.000 0.839 84 E CB 1.704 31.407 29.700 0.005 0.000 1.238 84 E HN 0.596 nan 8.360 nan 0.000 0.412 85 A N 1.251 124.091 122.820 0.033 0.000 1.883 85 A HA -0.242 4.083 4.320 0.008 0.000 0.217 85 A C 1.678 179.299 177.584 0.062 0.000 1.186 85 A CA 2.171 54.232 52.037 0.041 0.000 0.624 85 A CB -0.754 18.264 19.000 0.031 0.000 0.822 85 A HN 0.645 nan 8.150 nan 0.000 0.444 86 E N 0.514 120.757 120.200 0.071 0.000 2.526 86 E HA -0.031 4.324 4.350 0.008 0.000 0.198 86 E C 0.224 176.907 176.600 0.139 0.000 1.091 86 E CA 0.924 57.377 56.400 0.089 0.000 0.880 86 E CB -0.430 29.320 29.700 0.084 0.000 0.873 86 E HN 0.521 nan 8.360 nan 0.000 0.527 87 D N 0.432 120.933 120.400 0.169 0.000 2.360 87 D HA 0.008 4.653 4.640 0.008 0.000 0.210 87 D C 0.461 176.931 176.300 0.284 0.000 1.047 87 D CA 0.309 54.485 54.000 0.293 0.000 0.854 87 D CB 0.412 41.369 40.800 0.262 0.000 0.936 87 D HN 0.272 nan 8.370 nan 0.000 0.514 88 V N -1.203 118.812 119.914 0.167 0.000 2.843 88 V HA 0.673 4.798 4.120 0.008 0.000 0.305 88 V C 0.719 176.866 176.094 0.089 0.000 1.065 88 V CA 0.179 62.564 62.300 0.142 0.000 1.116 88 V CB 0.822 32.695 31.823 0.084 0.000 0.968 88 V HN 0.258 nan 8.190 nan 0.000 0.487 89 G N 2.068 110.912 108.800 0.074 0.000 2.362 89 G HA2 0.334 4.299 3.960 0.008 0.000 0.288 89 G HA3 0.334 4.299 3.960 0.008 0.000 0.288 89 G C -1.294 173.579 174.900 -0.045 0.000 1.305 89 G CA -0.328 44.753 45.100 -0.032 0.000 0.910 89 G HN 1.378 nan 8.290 nan 0.000 0.518 90 V N 0.846 120.676 119.914 -0.141 0.000 2.370 90 V HA 0.570 4.695 4.120 0.008 0.000 0.279 90 V C -0.689 175.203 176.094 -0.337 0.000 1.029 90 V CA -0.558 61.622 62.300 -0.200 0.000 0.870 90 V CB 0.743 32.395 31.823 -0.286 0.000 0.984 90 V HN 0.558 nan 8.190 nan 0.000 0.451 91 Y N 4.081 124.272 120.300 -0.182 0.000 2.334 91 Y HA 0.657 5.220 4.550 0.021 0.000 0.328 91 Y C -0.411 175.468 175.900 -0.035 0.000 1.130 91 Y CA -0.552 57.562 58.100 0.023 0.000 1.163 91 Y CB 1.405 39.976 38.460 0.186 0.000 1.207 91 Y HN 0.532 nan 8.280 nan 0.000 0.471 92 Y N 1.032 121.643 120.300 0.519 0.000 2.442 92 Y HA 0.498 5.055 4.550 0.013 0.000 0.344 92 Y C -0.092 175.982 175.900 0.290 0.000 0.976 92 Y CA -1.561 56.780 58.100 0.401 0.000 1.040 92 Y CB 1.242 39.916 38.460 0.358 0.000 1.228 92 Y HN 0.746 nan 8.280 nan 0.000 0.451 93 c N 1.215 119.831 118.600 0.028 0.000 2.362 93 c HA 0.865 5.440 4.570 0.008 0.000 0.363 93 c C -0.587 173.483 174.090 -0.033 0.000 1.220 93 c CA -1.178 54.776 56.329 -0.625 0.000 2.379 93 c CB 0.618 42.363 42.510 -1.274 0.000 2.351 93 c HN 0.825 nan 8.230 nan 0.000 0.582 94 F N 1.546 121.287 119.950 -0.348 0.000 2.650 94 F HA 0.577 5.107 4.527 0.005 0.000 0.310 94 F C -1.321 174.278 175.800 -0.334 0.000 1.112 94 F CA -0.455 57.337 58.000 -0.348 0.000 0.986 94 F CB 1.541 40.355 39.000 -0.309 0.000 1.285 94 F HN 0.843 nan 8.300 nan 0.000 0.440 95 Q N 3.466 122.596 119.800 -1.115 0.000 2.340 95 Q HA 0.676 5.021 4.340 0.008 0.000 0.268 95 Q C -0.541 174.775 176.000 -1.140 0.000 1.031 95 Q CA -0.529 54.779 55.803 -0.824 0.000 0.804 95 Q CB 1.828 30.292 28.738 -0.456 0.000 1.286 95 Q HN 0.863 nan 8.270 nan 0.000 0.448 96 G N 1.198 109.624 108.800 -0.624 0.000 3.324 96 G HA2 0.074 4.039 3.960 0.008 0.000 0.251 96 G HA3 0.074 4.039 3.960 0.008 0.000 0.251 96 G C 0.512 175.275 174.900 -0.229 0.000 1.072 96 G CA 0.069 44.905 45.100 -0.440 0.000 0.787 96 G HN 0.577 nan 8.290 nan 0.000 0.537 97 S N 0.430 116.136 115.700 0.011 0.000 2.355 97 S HA -0.005 4.470 4.470 0.008 0.000 0.222 97 S C 0.683 175.417 174.600 0.223 0.000 1.031 97 S CA 0.738 59.100 58.200 0.271 0.000 0.993 97 S CB -0.119 63.368 63.200 0.478 0.000 0.859 97 S HN 0.525 nan 8.310 nan 0.000 0.453 98 H N -0.530 118.508 119.070 -0.054 0.000 2.479 98 H HA 0.510 5.072 4.556 0.011 0.000 0.335 98 H C -0.261 175.013 175.328 -0.091 0.000 1.142 98 H CA -0.846 55.172 56.048 -0.049 0.000 1.234 98 H CB 0.500 30.231 29.762 -0.051 0.000 1.503 98 H HN 0.109 nan 8.280 nan 0.000 0.510 99 I N 4.824 125.414 120.570 0.032 0.000 2.342 99 I HA 0.222 4.396 4.170 0.008 0.000 0.291 99 I C -1.888 174.233 176.117 0.007 0.000 1.010 99 I CA -1.769 59.527 61.300 -0.008 0.000 1.308 99 I CB 1.083 39.072 38.000 -0.020 0.000 1.400 99 I HN 0.402 nan 8.210 nan 0.000 0.488 100 P HA 0.416 nan 4.420 nan 0.000 0.284 100 P C -2.759 174.493 177.300 -0.080 0.000 1.258 100 P CA -1.988 61.093 63.100 -0.031 0.000 0.824 100 P CB 0.568 32.261 31.700 -0.012 0.000 1.038 101 P HA 0.155 nan 4.420 nan 0.000 0.269 101 P C -0.341 176.790 177.300 -0.281 0.000 1.215 101 P CA 0.460 63.373 63.100 -0.313 0.000 0.780 101 P CB 0.227 31.808 31.700 -0.199 0.000 0.898 102 T N -1.353 112.900 114.554 -0.503 0.000 2.923 102 T HA 0.697 5.052 4.350 0.008 0.000 0.311 102 T C -0.961 173.559 174.700 -0.301 0.000 1.183 102 T CA -0.641 61.320 62.100 -0.232 0.000 1.020 102 T CB 0.617 69.413 68.868 -0.120 0.000 1.165 102 T HN 0.004 nan 8.240 nan 0.000 0.482 103 F N 0.518 120.480 119.950 0.020 0.000 2.497 103 F HA 0.756 5.286 4.527 0.005 0.000 0.331 103 F C 1.341 177.175 175.800 0.056 0.000 1.060 103 F CA -0.511 57.534 58.000 0.075 0.000 0.989 103 F CB 1.219 40.215 39.000 -0.006 0.000 1.245 103 F HN 1.016 nan 8.300 nan 0.000 0.486 104 G N -0.041 108.953 108.800 0.322 0.000 2.621 104 G HA2 0.203 4.168 3.960 0.008 0.000 0.271 104 G HA3 0.203 4.168 3.960 0.008 0.000 0.271 104 G C 0.204 175.309 174.900 0.341 0.000 1.236 104 G CA -0.391 44.860 45.100 0.251 0.000 0.958 104 G HN 0.731 nan 8.290 nan 0.000 0.512 105 Q N -0.704 119.254 119.800 0.264 0.000 2.311 105 Q HA 0.273 4.618 4.340 0.008 0.000 0.203 105 Q C 1.101 177.302 176.000 0.334 0.000 0.954 105 Q CA 0.758 56.716 55.803 0.258 0.000 0.885 105 Q CB 0.237 29.069 28.738 0.157 0.000 0.963 105 Q HN 1.000 nan 8.270 nan 0.000 0.471 106 G N 0.393 109.347 108.800 0.257 0.000 3.069 106 G HA2 -0.126 3.839 3.960 0.008 0.000 0.686 106 G HA3 -0.126 3.839 3.960 0.008 0.000 0.686 106 G C -0.710 174.167 174.900 -0.037 0.000 1.161 106 G CA -0.805 44.224 45.100 -0.119 0.000 0.804 106 G HN -0.027 nan 8.290 nan 0.000 0.608 107 T N 2.391 116.935 114.554 -0.018 0.000 2.770 107 T HA 0.524 4.879 4.350 0.008 0.000 0.283 107 T C 0.346 175.089 174.700 0.071 0.000 0.988 107 T CA -0.483 61.659 62.100 0.070 0.000 0.957 107 T CB 1.595 70.547 68.868 0.139 0.000 0.930 107 T HN 0.653 nan 8.240 nan 0.000 0.443 108 K N 3.422 123.853 120.400 0.052 0.000 2.262 108 K HA 0.488 4.813 4.320 0.008 0.000 0.282 108 K C -0.835 175.820 176.600 0.092 0.000 1.066 108 K CA -0.487 55.837 56.287 0.062 0.000 0.901 108 K CB 0.467 32.986 32.500 0.032 0.000 1.089 108 K HN 0.336 nan 8.250 nan 0.000 0.476 109 V N 5.481 125.487 119.914 0.152 0.000 2.394 109 V HA 0.289 4.414 4.120 0.008 0.000 0.282 109 V C -0.362 175.795 176.094 0.106 0.000 1.031 109 V CA -0.484 61.898 62.300 0.136 0.000 0.881 109 V CB 1.108 33.063 31.823 0.220 0.000 0.982 109 V HN 0.905 nan 8.190 nan 0.000 0.451 110 E N 5.368 125.607 120.200 0.066 0.000 2.356 110 E HA 0.672 5.027 4.350 0.008 0.000 0.275 110 E C -0.872 175.749 176.600 0.035 0.000 0.904 110 E CA -0.940 55.490 56.400 0.050 0.000 0.757 110 E CB 2.611 32.334 29.700 0.039 0.000 1.232 110 E HN 0.570 nan 8.360 nan 0.000 0.442 111 I N 0.000 120.589 120.570 0.031 0.000 2.984 111 I HA 0.000 4.175 4.170 0.008 0.000 0.288 111 I CA 0.000 61.312 61.300 0.020 0.000 1.566 111 I CB 0.000 38.011 38.000 0.019 0.000 1.214 111 I HN 0.000 nan 8.210 nan 0.000 0.494