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 3hxa_1_F DATA FIRST_RESID 4 DATA SEQUENCE KAHRLSAEER DQLLPNLRAV GWNELEGRDA IFKQFHFKDF NRAFGFMSRV DATA SEQUENCE ALQAEKLDHH PEWFNVYNKV HITLSTHECA GLSERDINLA SFIEQVAVSM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.590 176.600 -0.017 0.000 0.988 4 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 5 A N 0.952 123.763 122.820 -0.015 0.000 2.445 5 A HA 0.740 5.061 4.320 0.000 0.000 0.242 5 A C 0.537 178.107 177.584 -0.023 0.000 1.075 5 A CA 0.805 52.827 52.037 -0.025 0.000 0.777 5 A CB -0.442 18.548 19.000 -0.016 0.000 1.013 5 A HN 2.426 nan 8.150 nan 0.000 0.493 6 H N 1.372 120.425 119.070 -0.029 0.000 2.759 6 H HA 0.684 5.240 4.556 0.000 0.000 0.354 6 H C -0.097 175.215 175.328 -0.026 0.000 1.074 6 H CA -0.764 55.269 56.048 -0.025 0.000 1.226 6 H CB 0.711 30.459 29.762 -0.024 0.000 1.648 6 H HN 0.899 nan 8.280 nan 0.000 0.529 7 R N 1.603 122.091 120.500 -0.020 0.000 2.623 7 R HA 0.193 4.533 4.340 0.000 0.000 0.271 7 R C -0.013 176.276 176.300 -0.018 0.000 1.043 7 R CA -0.305 55.785 56.100 -0.016 0.000 1.083 7 R CB 0.488 30.782 30.300 -0.010 0.000 0.974 7 R HN 0.583 nan 8.270 nan 0.000 0.436 8 L N 2.255 123.467 121.223 -0.018 0.000 2.485 8 L HA -0.012 4.328 4.340 0.000 0.000 0.275 8 L C 1.151 178.014 176.870 -0.012 0.000 1.207 8 L CA 0.115 54.944 54.840 -0.018 0.000 0.855 8 L CB 0.492 42.539 42.059 -0.020 0.000 1.114 8 L HN 0.774 nan 8.230 nan 0.000 0.485 9 S N 1.921 117.614 115.700 -0.012 0.000 2.655 9 S HA 0.365 4.835 4.470 0.000 0.000 0.265 9 S C 1.092 175.689 174.600 -0.005 0.000 1.240 9 S CA -0.225 57.970 58.200 -0.008 0.000 0.986 9 S CB 1.480 64.674 63.200 -0.009 0.000 0.985 9 S HN 0.677 nan 8.310 nan 0.000 0.562 10 A N 0.577 123.395 122.820 -0.003 0.000 1.933 10 A HA 0.061 4.381 4.320 0.000 0.000 0.218 10 A C 2.364 179.948 177.584 -0.001 0.000 1.175 10 A CA 1.998 54.035 52.037 -0.000 0.000 0.628 10 A CB -1.970 17.030 19.000 0.001 0.000 0.814 10 A HN 1.166 nan 8.150 nan 0.000 0.444 11 E N 0.403 120.601 120.200 -0.003 0.000 2.047 11 E HA -0.207 4.143 4.350 0.000 0.000 0.191 11 E C 1.747 178.343 176.600 -0.006 0.000 0.987 11 E CA 1.386 57.784 56.400 -0.004 0.000 0.799 11 E CB -0.824 28.873 29.700 -0.005 0.000 0.752 11 E HN 0.855 nan 8.360 nan 0.000 0.449 12 E N -0.052 120.142 120.200 -0.009 0.000 2.110 12 E HA -0.162 4.188 4.350 0.000 0.000 0.193 12 E C 2.494 179.086 176.600 -0.012 0.000 0.988 12 E CA 1.083 57.475 56.400 -0.013 0.000 0.804 12 E CB -0.170 29.519 29.700 -0.018 0.000 0.745 12 E HN 0.408 nan 8.360 nan 0.000 0.458 13 R N 0.883 121.378 120.500 -0.008 0.000 2.073 13 R HA -0.128 4.212 4.340 0.000 0.000 0.234 13 R C 1.830 178.131 176.300 0.000 0.000 1.134 13 R CA 1.502 57.600 56.100 -0.004 0.000 0.952 13 R CB -0.147 30.154 30.300 0.003 0.000 0.850 13 R HN 0.108 nan 8.270 nan 0.000 0.433 14 D N -0.073 120.328 120.400 0.002 0.000 2.264 14 D HA -0.142 4.498 4.640 0.000 0.000 0.208 14 D C 1.802 178.103 176.300 0.002 0.000 0.966 14 D CA 1.052 55.054 54.000 0.005 0.000 0.864 14 D CB 0.062 40.864 40.800 0.004 0.000 0.933 14 D HN 0.135 nan 8.370 nan 0.000 0.499 15 Q N -0.280 119.519 119.800 -0.002 0.000 2.259 15 Q HA 0.153 4.493 4.340 0.000 0.000 0.201 15 Q C 1.785 177.781 176.000 -0.007 0.000 0.938 15 Q CA 0.685 56.485 55.803 -0.004 0.000 0.872 15 Q CB 0.160 28.893 28.738 -0.007 0.000 0.971 15 Q HN 0.231 nan 8.270 nan 0.000 0.494 16 L N -0.529 120.686 121.223 -0.013 0.000 2.463 16 L HA 0.168 4.508 4.340 0.000 0.000 0.219 16 L C 1.740 178.596 176.870 -0.024 0.000 1.088 16 L CA 0.141 54.968 54.840 -0.023 0.000 0.849 16 L CB 0.055 42.092 42.059 -0.036 0.000 1.012 16 L HN 0.165 nan 8.230 nan 0.000 0.468 17 L N -0.198 121.018 121.223 -0.011 0.000 2.249 17 L HA 0.011 4.352 4.340 0.000 0.000 0.207 17 L C -0.318 176.566 176.870 0.024 0.000 1.090 17 L CA 0.518 55.358 54.840 0.001 0.000 0.802 17 L CB -1.334 40.734 42.059 0.015 0.000 0.947 17 L HN 0.138 nan 8.230 nan 0.000 0.453 18 P HA -0.188 nan 4.420 nan 0.000 0.216 18 P C 1.051 178.375 177.300 0.041 0.000 1.157 18 P CA 1.427 64.546 63.100 0.031 0.000 0.880 18 P CB -0.075 31.637 31.700 0.021 0.000 0.791 19 N N -0.860 117.859 118.700 0.033 0.000 2.223 19 N HA -0.098 4.642 4.740 0.000 0.000 0.185 19 N C 1.744 177.299 175.510 0.076 0.000 1.016 19 N CA 1.107 54.183 53.050 0.043 0.000 0.863 19 N CB -0.644 37.860 38.487 0.027 0.000 0.983 19 N HN 0.234 nan 8.380 nan 0.000 0.429 20 L N 0.821 122.086 121.223 0.070 0.000 2.131 20 L HA -0.004 4.337 4.340 0.000 0.000 0.206 20 L C 2.449 179.480 176.870 0.268 0.000 1.087 20 L CA 0.698 55.626 54.840 0.146 0.000 0.767 20 L CB -0.233 41.790 42.059 -0.060 0.000 0.917 20 L HN 0.049 nan 8.230 nan 0.000 0.441 21 R N 0.339 120.942 120.500 0.171 0.000 2.096 21 R HA -0.115 4.226 4.340 0.000 0.000 0.235 21 R C 2.375 178.737 176.300 0.103 0.000 1.127 21 R CA 1.238 57.427 56.100 0.149 0.000 0.968 21 R CB -0.515 29.843 30.300 0.097 0.000 0.861 21 R HN 0.322 nan 8.270 nan 0.000 0.440 22 A N 1.125 123.997 122.820 0.086 0.000 2.076 22 A HA -0.102 4.218 4.320 0.000 0.000 0.220 22 A C 1.938 179.550 177.584 0.048 0.000 1.160 22 A CA 1.571 53.641 52.037 0.055 0.000 0.653 22 A CB -0.203 18.826 19.000 0.048 0.000 0.801 22 A HN 0.255 nan 8.150 nan 0.000 0.455 23 V N -4.967 114.998 119.914 0.086 0.000 3.121 23 V HA 0.640 4.760 4.120 0.000 0.000 0.344 23 V C 1.029 177.085 176.094 -0.062 0.000 1.390 23 V CA 0.458 62.784 62.300 0.044 0.000 1.177 23 V CB -0.700 31.190 31.823 0.112 0.000 1.163 23 V HN 1.285 nan 8.190 nan 0.000 0.484 24 G N -0.812 107.948 108.800 -0.067 0.000 2.218 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 24 G C -0.270 174.484 174.900 -0.244 0.000 0.994 24 G CA -0.234 44.734 45.100 -0.219 0.000 0.637 24 G HN 0.543 nan 8.290 nan 0.000 0.505 25 W N 2.004 123.267 121.300 -0.062 0.000 2.238 25 W HA 0.663 5.323 4.660 0.000 0.000 0.321 25 W C 0.355 176.888 176.519 0.023 0.000 1.293 25 W CA -0.284 57.052 57.345 -0.015 0.000 1.204 25 W CB 0.583 30.062 29.460 0.030 0.000 1.167 25 W HN -0.009 nan 8.180 nan 0.000 0.553 26 N N 2.263 121.137 118.700 0.290 0.000 2.225 26 N HA 0.205 4.945 4.740 0.000 0.000 0.298 26 N C -1.025 174.633 175.510 0.247 0.000 1.076 26 N CA -0.897 52.283 53.050 0.217 0.000 0.792 26 N CB 1.923 40.501 38.487 0.153 0.000 1.498 26 N HN 0.451 nan 8.380 nan 0.000 0.474 27 E N 1.022 121.325 120.200 0.171 0.000 2.354 27 E HA 0.249 4.599 4.350 0.000 0.000 0.269 27 E C -0.035 176.636 176.600 0.120 0.000 1.036 27 E CA -0.265 56.223 56.400 0.146 0.000 0.876 27 E CB 1.248 31.006 29.700 0.097 0.000 1.009 27 E HN 0.260 nan 8.360 nan 0.000 0.416 28 L N 1.960 123.250 121.223 0.112 0.000 2.436 28 L HA 0.231 4.572 4.340 0.000 0.000 0.265 28 L C 0.718 177.611 176.870 0.039 0.000 1.168 28 L CA -0.149 54.727 54.840 0.060 0.000 0.815 28 L CB 0.627 42.716 42.059 0.050 0.000 1.109 28 L HN 0.639 nan 8.230 nan 0.000 0.462 29 E N 1.085 121.294 120.200 0.015 0.000 2.070 29 E HA 0.508 4.858 4.350 0.000 0.000 0.261 29 E C 0.587 177.189 176.600 0.004 0.000 0.926 29 E CA -0.004 56.403 56.400 0.011 0.000 0.760 29 E CB 0.985 30.689 29.700 0.005 0.000 1.133 29 E HN 0.883 nan 8.360 nan 0.000 0.420 30 G N 1.530 110.336 108.800 0.010 0.000 2.425 30 G HA2 -0.099 3.861 3.960 0.000 0.000 0.177 30 G HA3 -0.099 3.861 3.960 0.000 0.000 0.177 30 G C 0.396 175.304 174.900 0.013 0.000 0.999 30 G CA 0.012 45.116 45.100 0.007 0.000 0.723 30 G HN 0.797 nan 8.290 nan 0.000 0.491 31 R N 0.212 120.725 120.500 0.022 0.000 2.594 31 R HA 0.445 4.785 4.340 0.000 0.000 0.265 31 R C -2.169 174.157 176.300 0.043 0.000 1.070 31 R CA -0.685 55.434 56.100 0.032 0.000 0.909 31 R CB 1.372 31.694 30.300 0.037 0.000 1.243 31 R HN 0.019 nan 8.270 nan 0.000 0.455 32 D N 2.439 122.865 120.400 0.044 0.000 2.453 32 D HA 0.521 5.161 4.640 0.000 0.000 0.223 32 D C -1.363 174.978 176.300 0.069 0.000 1.183 32 D CA 0.441 54.470 54.000 0.048 0.000 0.933 32 D CB 0.845 41.665 40.800 0.033 0.000 1.038 32 D HN 0.685 nan 8.370 nan 0.000 0.513 33 A N 2.784 125.660 122.820 0.092 0.000 2.566 33 A HA 0.623 4.944 4.320 0.000 0.000 0.290 33 A C -1.080 176.611 177.584 0.178 0.000 1.071 33 A CA -0.871 51.245 52.037 0.131 0.000 0.658 33 A CB 0.702 19.790 19.000 0.146 0.000 1.285 33 A HN 0.449 nan 8.150 nan 0.000 0.427 34 I N -2.005 118.711 120.570 0.243 0.000 2.693 34 I HA 0.954 5.124 4.170 0.000 0.000 0.303 34 I C -0.934 175.540 176.117 0.596 0.000 1.025 34 I CA -0.840 60.680 61.300 0.366 0.000 1.086 34 I CB 2.001 40.181 38.000 0.300 0.000 1.268 34 I HN 0.698 nan 8.210 nan 0.000 0.440 35 F N 4.006 124.208 119.950 0.419 0.000 2.588 35 F HA 0.725 5.252 4.527 0.000 0.000 0.310 35 F C -1.143 174.647 175.800 -0.017 0.000 1.082 35 F CA -0.507 57.657 58.000 0.274 0.000 0.929 35 F CB 1.911 40.990 39.000 0.132 0.000 1.254 35 F HN 0.727 nan 8.300 nan 0.000 0.455 36 K N 4.179 123.822 120.400 -1.261 0.000 2.557 36 K HA 0.337 4.657 4.320 0.000 0.000 0.261 36 K C -1.911 173.894 176.600 -1.325 0.000 0.932 36 K CA -0.645 54.794 56.287 -1.414 0.000 0.829 36 K CB 2.013 33.289 32.500 -2.039 0.000 1.358 36 K HN 0.818 nan 8.250 nan 0.000 0.430 37 Q N 2.708 121.866 119.800 -1.070 0.000 2.241 37 Q HA 0.402 4.742 4.340 0.000 0.000 0.254 37 Q C -1.183 174.418 176.000 -0.664 0.000 0.917 37 Q CA -0.544 54.877 55.803 -0.637 0.000 0.919 37 Q CB 1.182 29.577 28.738 -0.572 0.000 1.237 37 Q HN 0.336 nan 8.270 nan 0.000 0.434 38 F N -0.127 119.729 119.950 -0.156 0.000 2.532 38 F HA 0.577 5.104 4.527 0.000 0.000 0.321 38 F C 0.599 176.169 175.800 -0.382 0.000 1.089 38 F CA -0.436 57.340 58.000 -0.374 0.000 0.926 38 F CB 1.479 40.199 39.000 -0.467 0.000 1.168 38 F HN 0.654 nan 8.300 nan 0.000 0.459 39 H N 1.816 120.603 119.070 -0.471 0.000 2.667 39 H HA 0.813 5.369 4.556 0.000 0.000 0.353 39 H C -1.894 173.034 175.328 -0.667 0.000 1.072 39 H CA -1.153 54.675 56.048 -0.366 0.000 1.214 39 H CB 1.408 31.072 29.762 -0.164 0.000 1.600 39 H HN 0.562 nan 8.280 nan 0.000 0.527 40 F N 0.962 120.875 119.950 -0.062 0.000 2.639 40 F HA 0.585 5.112 4.527 0.000 0.000 0.339 40 F C 1.793 177.553 175.800 -0.067 0.000 1.071 40 F CA -0.126 57.820 58.000 -0.090 0.000 0.994 40 F CB 1.508 40.422 39.000 -0.143 0.000 1.341 40 F HN 0.741 nan 8.300 nan 0.000 0.498 41 K N -0.309 120.177 120.400 0.144 0.000 2.097 41 K HA 0.050 4.370 4.320 0.000 0.000 0.205 41 K C 0.059 176.687 176.600 0.048 0.000 1.050 41 K CA 2.272 58.608 56.287 0.081 0.000 0.938 41 K CB -1.048 31.493 32.500 0.070 0.000 0.718 41 K HN 0.785 nan 8.250 nan 0.000 0.442 42 D N -4.658 115.714 120.400 -0.046 0.000 2.759 42 D HA 0.230 4.870 4.640 0.000 0.000 0.321 42 D C 0.318 176.364 176.300 -0.424 0.000 1.267 42 D CA -0.612 53.203 54.000 -0.309 0.000 0.933 42 D CB -0.275 40.489 40.800 -0.060 0.000 1.431 42 D HN -0.074 nan 8.370 nan 0.000 0.504 43 F N 0.708 120.185 119.950 -0.788 0.000 2.259 43 F HA -0.008 4.519 4.527 0.000 0.000 0.298 43 F C 1.807 177.503 175.800 -0.174 0.000 1.088 43 F CA 1.567 59.307 58.000 -0.433 0.000 1.358 43 F CB -0.189 38.650 39.000 -0.269 0.000 1.040 43 F HN 0.418 nan 8.300 nan 0.000 0.505 44 N N 1.030 119.647 118.700 -0.139 0.000 2.069 44 N HA -0.230 4.510 4.740 0.000 0.000 0.191 44 N C 1.991 177.349 175.510 -0.254 0.000 1.031 44 N CA 1.733 54.684 53.050 -0.164 0.000 0.852 44 N CB -0.171 38.296 38.487 -0.033 0.000 1.018 44 N HN 0.372 nan 8.380 nan 0.000 0.423 45 R N 0.270 120.621 120.500 -0.248 0.000 2.073 45 R HA 0.061 4.402 4.340 0.000 0.000 0.229 45 R C 2.419 178.336 176.300 -0.638 0.000 1.120 45 R CA 1.145 57.046 56.100 -0.331 0.000 0.967 45 R CB -0.353 29.827 30.300 -0.199 0.000 0.862 45 R HN 0.222 nan 8.270 nan 0.000 0.436 46 A N 0.754 123.195 122.820 -0.632 0.000 1.908 46 A HA -0.196 4.125 4.320 0.000 0.000 0.218 46 A C 1.917 179.190 177.584 -0.517 0.000 1.181 46 A CA 1.218 52.846 52.037 -0.682 0.000 0.627 46 A CB -0.556 18.308 19.000 -0.226 0.000 0.818 46 A HN 0.329 nan 8.150 nan 0.000 0.445 47 F N 0.778 120.260 119.950 -0.780 0.000 2.367 47 F HA 0.136 4.663 4.527 0.000 0.000 0.298 47 F C 2.278 177.811 175.800 -0.446 0.000 1.094 47 F CA 0.805 58.376 58.000 -0.716 0.000 1.409 47 F CB -0.467 37.883 39.000 -1.084 0.000 1.064 47 F HN 0.212 nan 8.300 nan 0.000 0.528 48 G N -0.240 108.329 108.800 -0.386 0.000 2.418 48 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 48 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 48 G C 1.659 176.373 174.900 -0.311 0.000 1.158 48 G CA 0.842 45.765 45.100 -0.295 0.000 0.771 48 G HN 0.429 nan 8.290 nan 0.000 0.545 49 F N 1.283 120.914 119.950 -0.532 0.000 2.102 49 F HA -0.015 4.512 4.527 0.000 0.000 0.298 49 F C 2.679 178.282 175.800 -0.327 0.000 1.105 49 F CA 1.735 59.460 58.000 -0.459 0.000 1.239 49 F CB -0.210 38.340 39.000 -0.750 0.000 0.991 49 F HN 0.084 nan 8.300 nan 0.000 0.474 50 M N 0.279 119.501 119.600 -0.631 0.000 2.159 50 M HA -0.189 4.291 4.480 0.000 0.000 0.263 50 M C 2.458 178.454 176.300 -0.507 0.000 1.063 50 M CA 1.880 56.752 55.300 -0.714 0.000 1.110 50 M CB -0.595 31.384 32.600 -1.035 0.000 1.374 50 M HN 0.420 nan 8.290 nan 0.000 0.411 51 S N 0.463 115.774 115.700 -0.649 0.000 2.368 51 S HA -0.124 4.346 4.470 0.000 0.000 0.225 51 S C 1.934 176.412 174.600 -0.203 0.000 1.030 51 S CA 0.903 58.854 58.200 -0.414 0.000 0.999 51 S CB -0.517 62.458 63.200 -0.374 0.000 0.844 51 S HN 0.460 nan 8.310 nan 0.000 0.459 52 R N 0.514 120.901 120.500 -0.190 0.000 2.092 52 R HA 0.050 4.390 4.340 0.000 0.000 0.231 52 R C 2.339 178.654 176.300 0.026 0.000 1.119 52 R CA 1.381 57.450 56.100 -0.051 0.000 0.970 52 R CB -0.718 29.562 30.300 -0.032 0.000 0.864 52 R HN 0.374 nan 8.270 nan 0.000 0.440 53 V N 0.963 120.827 119.914 -0.083 0.000 2.427 53 V HA -0.186 3.934 4.120 0.000 0.000 0.248 53 V C 2.429 178.459 176.094 -0.107 0.000 1.051 53 V CA 1.795 64.064 62.300 -0.052 0.000 1.048 53 V CB -0.567 31.129 31.823 -0.212 0.000 0.666 53 V HN 0.366 nan 8.190 nan 0.000 0.456 54 A N -0.055 122.756 122.820 -0.014 0.000 1.902 54 A HA -0.151 4.170 4.320 0.000 0.000 0.217 54 A C 2.213 179.752 177.584 -0.076 0.000 1.181 54 A CA 1.699 53.736 52.037 0.001 0.000 0.623 54 A CB -0.519 18.526 19.000 0.075 0.000 0.818 54 A HN 0.492 nan 8.150 nan 0.000 0.443 55 L N -1.183 119.991 121.223 -0.081 0.000 2.046 55 L HA -0.238 4.102 4.340 0.000 0.000 0.208 55 L C 2.857 179.621 176.870 -0.177 0.000 1.077 55 L CA 1.770 56.553 54.840 -0.094 0.000 0.747 55 L CB -0.410 41.611 42.059 -0.063 0.000 0.896 55 L HN 0.457 nan 8.230 nan 0.000 0.432 56 Q N -0.034 119.601 119.800 -0.274 0.000 2.167 56 Q HA -0.111 4.230 4.340 0.000 0.000 0.202 56 Q C 2.154 177.909 176.000 -0.410 0.000 0.970 56 Q CA 1.613 57.122 55.803 -0.491 0.000 0.855 56 Q CB -0.132 27.976 28.738 -1.051 0.000 0.911 56 Q HN 0.437 nan 8.270 nan 0.000 0.438 57 A N 0.302 122.898 122.820 -0.373 0.000 1.933 57 A HA -0.160 4.160 4.320 0.000 0.000 0.218 57 A C 1.913 179.197 177.584 -0.501 0.000 1.175 57 A CA 1.572 53.307 52.037 -0.503 0.000 0.628 57 A CB -0.422 18.246 19.000 -0.554 0.000 0.814 57 A HN 0.332 nan 8.150 nan 0.000 0.444 58 E N -0.339 119.702 120.200 -0.266 0.000 2.158 58 E HA -0.119 4.231 4.350 0.000 0.000 0.191 58 E C 1.956 178.480 176.600 -0.127 0.000 0.982 58 E CA 1.039 57.364 56.400 -0.125 0.000 0.823 58 E CB -0.208 29.473 29.700 -0.031 0.000 0.766 58 E HN 0.746 nan 8.360 nan 0.000 0.468 59 K N 0.823 121.124 120.400 -0.165 0.000 2.057 59 K HA -0.069 4.251 4.320 0.000 0.000 0.207 59 K C 1.923 178.437 176.600 -0.144 0.000 1.049 59 K CA 0.894 57.093 56.287 -0.146 0.000 0.931 59 K CB 0.043 32.434 32.500 -0.181 0.000 0.714 59 K HN 0.067 nan 8.250 nan 0.000 0.440 60 L N 0.215 121.325 121.223 -0.189 0.000 2.567 60 L HA 0.060 4.400 4.340 0.000 0.000 0.225 60 L C 0.124 176.929 176.870 -0.108 0.000 1.119 60 L CA 0.056 54.804 54.840 -0.152 0.000 0.871 60 L CB -0.078 41.875 42.059 -0.177 0.000 1.036 60 L HN 0.285 nan 8.230 nan 0.000 0.459 61 D N 0.664 120.980 120.400 -0.139 0.000 2.689 61 D HA -0.292 4.348 4.640 0.000 0.000 0.237 61 D C -0.190 176.096 176.300 -0.023 0.000 1.148 61 D CA 0.807 54.772 54.000 -0.059 0.000 0.656 61 D CB -1.064 39.753 40.800 0.028 0.000 1.050 61 D HN 0.489 nan 8.370 nan 0.000 0.426 62 H N -0.107 118.743 119.070 -0.367 0.000 2.924 62 H HA 0.519 5.075 4.556 0.000 0.000 0.333 62 H C -0.988 174.068 175.328 -0.454 0.000 0.979 62 H CA -0.633 55.270 56.048 -0.241 0.000 1.326 62 H CB 0.687 30.342 29.762 -0.179 0.000 1.600 62 H HN 0.175 nan 8.280 nan 0.000 0.520 63 H N 4.542 123.329 119.070 -0.472 0.000 2.529 63 H HA 0.413 4.969 4.556 0.000 0.000 0.348 63 H C -2.150 172.875 175.328 -0.503 0.000 1.152 63 H CA -1.820 53.971 56.048 -0.428 0.000 1.202 63 H CB 1.188 30.780 29.762 -0.282 0.000 1.562 63 H HN 0.519 nan 8.280 nan 0.000 0.515 64 P HA 0.212 nan 4.420 nan 0.000 0.281 64 P C -0.868 176.228 177.300 -0.339 0.000 1.264 64 P CA -0.752 62.076 63.100 -0.453 0.000 0.824 64 P CB 1.581 32.829 31.700 -0.754 0.000 1.092 65 E N 1.220 121.383 120.200 -0.061 0.000 2.073 65 E HA 0.321 4.671 4.350 0.000 0.000 0.269 65 E C -0.942 175.866 176.600 0.348 0.000 0.917 65 E CA -0.438 56.045 56.400 0.137 0.000 0.757 65 E CB 0.597 30.406 29.700 0.182 0.000 1.111 65 E HN 0.392 nan 8.360 nan 0.000 0.410 66 W N 3.497 124.939 121.300 0.236 0.000 3.032 66 W HA 0.566 5.226 4.660 0.000 0.000 0.335 66 W C -1.820 174.892 176.519 0.322 0.000 1.154 66 W CA -2.133 55.390 57.345 0.296 0.000 1.204 66 W CB -0.279 29.326 29.460 0.241 0.000 1.416 66 W HN 0.293 nan 8.180 nan 0.000 0.521 67 F N 3.818 124.011 119.950 0.406 0.000 2.480 67 F HA 0.605 5.132 4.527 0.000 0.000 0.329 67 F C -0.646 175.201 175.800 0.077 0.000 1.091 67 F CA -0.722 57.402 58.000 0.207 0.000 0.972 67 F CB 1.397 40.533 39.000 0.227 0.000 1.150 67 F HN 0.532 nan 8.300 nan 0.000 0.467 68 N N 4.859 123.016 118.700 -0.904 0.000 2.287 68 N HA 0.546 5.286 4.740 0.000 0.000 0.289 68 N C -2.457 172.571 175.510 -0.803 0.000 1.066 68 N CA -0.426 52.226 53.050 -0.664 0.000 0.841 68 N CB 2.497 40.810 38.487 -0.290 0.000 1.599 68 N HN 0.674 nan 8.380 nan 0.000 0.476 69 V N 5.852 125.490 119.914 -0.461 0.000 2.577 69 V HA 0.351 4.471 4.120 0.000 0.000 0.294 69 V C -0.050 176.096 176.094 0.088 0.000 1.052 69 V CA -0.099 62.086 62.300 -0.192 0.000 0.891 69 V CB 0.143 31.910 31.823 -0.092 0.000 1.017 69 V HN 0.951 nan 8.190 nan 0.000 0.436 70 Y N 5.658 125.951 120.300 -0.012 0.000 2.798 70 Y HA -0.419 4.131 4.550 0.000 0.000 0.472 70 Y C 1.538 177.601 175.900 0.271 0.000 1.128 70 Y CA 2.869 61.034 58.100 0.109 0.000 2.775 70 Y CB -0.825 37.657 38.460 0.035 0.000 1.152 70 Y HN 0.850 nan 8.280 nan 0.000 0.616 71 N N 1.862 120.502 118.700 -0.101 0.000 2.336 71 N HA 0.185 4.925 4.740 0.000 0.000 0.189 71 N C -0.041 175.556 175.510 0.145 0.000 1.113 71 N CA 1.013 54.013 53.050 -0.083 0.000 0.858 71 N CB -0.131 38.289 38.487 -0.111 0.000 0.970 71 N HN 0.784 nan 8.380 nan 0.000 0.471 72 K N 0.532 121.011 120.400 0.131 0.000 2.182 72 K HA 0.691 5.012 4.320 0.000 0.000 0.262 72 K C -0.880 175.763 176.600 0.073 0.000 0.957 72 K CA -0.718 55.637 56.287 0.114 0.000 0.842 72 K CB 1.807 34.358 32.500 0.085 0.000 1.099 72 K HN 0.064 nan 8.250 nan 0.000 0.438 73 V N 4.078 124.117 119.914 0.209 0.000 2.524 73 V HA 0.369 4.489 4.120 0.000 0.000 0.297 73 V C -1.355 175.067 176.094 0.546 0.000 1.035 73 V CA -1.113 61.367 62.300 0.300 0.000 0.867 73 V CB 1.264 33.365 31.823 0.463 0.000 1.004 73 V HN 0.956 nan 8.190 nan 0.000 0.426 74 H N 4.829 124.173 119.070 0.457 0.000 2.476 74 H HA 0.677 5.233 4.556 0.000 0.000 0.328 74 H C -0.476 175.108 175.328 0.426 0.000 1.073 74 H CA -0.943 55.315 56.048 0.350 0.000 1.229 74 H CB 1.667 31.739 29.762 0.517 0.000 1.432 74 H HN 0.521 nan 8.280 nan 0.000 0.477 75 I N 2.461 123.225 120.570 0.324 0.000 2.465 75 I HA 0.263 4.434 4.170 0.000 0.000 0.291 75 I C -0.055 176.316 176.117 0.424 0.000 1.014 75 I CA -0.469 61.097 61.300 0.443 0.000 1.093 75 I CB 2.014 40.340 38.000 0.544 0.000 1.267 75 I HN 0.379 nan 8.210 nan 0.000 0.431 76 T N 6.949 121.814 114.554 0.518 0.000 2.807 76 T HA 0.643 4.993 4.350 0.000 0.000 0.279 76 T C -0.420 174.487 174.700 0.346 0.000 0.993 76 T CA -0.502 61.912 62.100 0.524 0.000 0.970 76 T CB 1.370 70.516 68.868 0.463 0.000 0.950 76 T HN 0.276 nan 8.240 nan 0.000 0.441 77 L N 2.331 123.750 121.223 0.327 0.000 2.362 77 L HA 0.831 5.171 4.340 0.000 0.000 0.275 77 L C -0.025 176.943 176.870 0.163 0.000 0.998 77 L CA -0.618 54.334 54.840 0.187 0.000 0.820 77 L CB 2.007 44.146 42.059 0.132 0.000 1.270 77 L HN 0.627 nan 8.230 nan 0.000 0.415 78 S N 0.562 116.346 115.700 0.140 0.000 2.587 78 S HA 0.560 5.031 4.470 0.000 0.000 0.269 78 S C -1.165 173.553 174.600 0.197 0.000 1.154 78 S CA -0.422 57.866 58.200 0.146 0.000 0.824 78 S CB 2.205 65.478 63.200 0.121 0.000 1.118 78 S HN 0.522 nan 8.310 nan 0.000 0.462 79 T N 2.391 117.062 114.554 0.195 0.000 2.758 79 T HA 0.296 4.646 4.350 0.000 0.000 0.285 79 T C 0.682 175.476 174.700 0.156 0.000 0.981 79 T CA -0.196 62.053 62.100 0.247 0.000 0.965 79 T CB 1.079 70.038 68.868 0.152 0.000 0.927 79 T HN 0.724 nan 8.240 nan 0.000 0.448 80 H N 2.832 121.956 119.070 0.091 0.000 2.357 80 H HA -0.055 4.501 4.556 0.000 0.000 0.301 80 H C 2.107 177.462 175.328 0.045 0.000 1.082 80 H CA 2.104 58.185 56.048 0.054 0.000 1.342 80 H CB 0.314 30.100 29.762 0.040 0.000 1.389 80 H HN 0.777 nan 8.280 nan 0.000 0.511 81 E N -0.275 119.978 120.200 0.088 0.000 2.130 81 E HA -0.198 4.152 4.350 0.000 0.000 0.196 81 E C 1.228 177.802 176.600 -0.044 0.000 0.998 81 E CA 1.641 58.056 56.400 0.025 0.000 0.806 81 E CB -0.110 29.629 29.700 0.064 0.000 0.738 81 E HN 0.689 nan 8.360 nan 0.000 0.459 82 C N -1.864 117.415 119.300 -0.036 0.000 3.125 82 C HA 0.804 5.265 4.460 0.000 0.000 0.284 82 C C 0.870 175.830 174.990 -0.051 0.000 1.386 82 C CA -0.361 58.633 59.018 -0.041 0.000 1.763 82 C CB -0.432 27.296 27.740 -0.020 0.000 2.377 82 C HN 0.379 nan 8.230 nan 0.000 0.620 83 A N -0.060 122.710 122.820 -0.084 0.000 2.560 83 A HA 0.331 4.651 4.320 0.000 0.000 0.299 83 A C 0.884 178.458 177.584 -0.016 0.000 1.484 83 A CA 1.559 53.553 52.037 -0.071 0.000 0.749 83 A CB -1.598 17.351 19.000 -0.085 0.000 1.072 83 A HN 2.607 nan 8.150 nan 0.000 0.426 84 G N -1.858 106.948 108.800 0.010 0.000 2.317 84 G HA2 0.518 4.479 3.960 0.000 0.000 0.293 84 G HA3 0.518 4.479 3.960 0.000 0.000 0.293 84 G C -0.702 174.220 174.900 0.036 0.000 1.287 84 G CA -0.559 44.555 45.100 0.024 0.000 0.850 84 G HN 0.954 nan 8.290 nan 0.000 0.515 85 L N 1.366 122.607 121.223 0.030 0.000 2.416 85 L HA 0.524 4.864 4.340 0.000 0.000 0.272 85 L C 1.038 177.904 176.870 -0.007 0.000 1.161 85 L CA 0.185 55.038 54.840 0.021 0.000 0.845 85 L CB 1.165 43.233 42.059 0.016 0.000 1.119 85 L HN 0.867 nan 8.230 nan 0.000 0.464 86 S N 0.350 116.032 115.700 -0.031 0.000 2.732 86 S HA 0.505 4.975 4.470 0.000 0.000 0.293 86 S C 0.654 175.193 174.600 -0.102 0.000 1.159 86 S CA -0.108 58.054 58.200 -0.064 0.000 0.847 86 S CB 1.509 64.664 63.200 -0.075 0.000 1.169 86 S HN 0.570 nan 8.310 nan 0.000 0.501 87 E N 0.512 120.647 120.200 -0.109 0.000 2.209 87 E HA -0.112 4.238 4.350 0.000 0.000 0.196 87 E C 1.887 178.380 176.600 -0.179 0.000 0.993 87 E CA 1.647 57.976 56.400 -0.119 0.000 0.819 87 E CB -0.874 28.768 29.700 -0.096 0.000 0.745 87 E HN 0.700 nan 8.360 nan 0.000 0.477 88 R N 0.254 120.589 120.500 -0.275 0.000 2.096 88 R HA -0.080 4.260 4.340 0.000 0.000 0.235 88 R C 1.988 178.015 176.300 -0.455 0.000 1.127 88 R CA 1.468 57.276 56.100 -0.487 0.000 0.968 88 R CB -0.050 29.718 30.300 -0.887 0.000 0.861 88 R HN 0.450 nan 8.270 nan 0.000 0.440 89 D N 0.510 120.744 120.400 -0.278 0.000 2.149 89 D HA -0.090 4.550 4.640 0.000 0.000 0.201 89 D C 1.949 178.159 176.300 -0.151 0.000 0.972 89 D CA 0.859 54.814 54.000 -0.074 0.000 0.835 89 D CB 0.053 40.855 40.800 0.003 0.000 0.966 89 D HN 0.091 nan 8.370 nan 0.000 0.476 90 I N 1.908 122.383 120.570 -0.158 0.000 2.179 90 I HA -0.204 3.966 4.170 0.000 0.000 0.242 90 I C 1.938 177.971 176.117 -0.140 0.000 1.088 90 I CA 0.998 62.198 61.300 -0.166 0.000 1.357 90 I CB -1.087 36.842 38.000 -0.118 0.000 1.051 90 I HN -0.020 nan 8.210 nan 0.000 0.409 91 N N 0.953 119.584 118.700 -0.114 0.000 2.084 91 N HA -0.163 4.577 4.740 0.000 0.000 0.190 91 N C 1.906 177.401 175.510 -0.025 0.000 1.030 91 N CA 0.968 53.976 53.050 -0.069 0.000 0.849 91 N CB -0.584 37.850 38.487 -0.090 0.000 1.012 91 N HN 0.215 nan 8.380 nan 0.000 0.423 92 L N 1.214 122.411 121.223 -0.044 0.000 2.093 92 L HA 0.037 4.377 4.340 0.000 0.000 0.208 92 L C 2.080 178.983 176.870 0.055 0.000 1.085 92 L CA 1.300 56.153 54.840 0.020 0.000 0.755 92 L CB -0.918 41.170 42.059 0.049 0.000 0.904 92 L HN 0.124 nan 8.230 nan 0.000 0.435 93 A N -1.502 121.253 122.820 -0.109 0.000 1.902 93 A HA -0.188 4.132 4.320 0.000 0.000 0.217 93 A C 2.383 179.954 177.584 -0.020 0.000 1.181 93 A CA 1.998 53.871 52.037 -0.274 0.000 0.623 93 A CB -0.902 17.569 19.000 -0.882 0.000 0.818 93 A HN 0.518 nan 8.150 nan 0.000 0.443 94 S N -1.232 114.457 115.700 -0.018 0.000 2.383 94 S HA -0.103 4.367 4.470 0.000 0.000 0.227 94 S C 1.647 176.325 174.600 0.129 0.000 1.026 94 S CA 1.345 59.580 58.200 0.059 0.000 0.981 94 S CB -0.486 62.732 63.200 0.029 0.000 0.818 94 S HN 0.619 nan 8.310 nan 0.000 0.472 95 F N 2.259 122.220 119.950 0.018 0.000 2.102 95 F HA -0.037 4.490 4.527 0.000 0.000 0.298 95 F C 1.864 177.713 175.800 0.081 0.000 1.105 95 F CA 1.088 59.104 58.000 0.025 0.000 1.239 95 F CB -0.359 38.629 39.000 -0.021 0.000 0.991 95 F HN 0.090 nan 8.300 nan 0.000 0.474 96 I N 0.232 120.949 120.570 0.245 0.000 2.208 96 I HA -0.296 3.874 4.170 0.000 0.000 0.245 96 I C 2.371 178.639 176.117 0.251 0.000 1.097 96 I CA 1.298 62.750 61.300 0.252 0.000 1.363 96 I CB -0.525 37.715 38.000 0.401 0.000 1.051 96 I HN 0.157 nan 8.210 nan 0.000 0.413 97 E N 0.637 121.020 120.200 0.306 0.000 2.058 97 E HA -0.268 4.083 4.350 0.000 0.000 0.194 97 E C 2.168 178.849 176.600 0.134 0.000 0.997 97 E CA 1.433 58.018 56.400 0.308 0.000 0.801 97 E CB -0.334 29.544 29.700 0.298 0.000 0.746 97 E HN 0.605 nan 8.360 nan 0.000 0.450 98 Q N 0.083 119.884 119.800 0.002 0.000 2.084 98 Q HA -0.111 4.230 4.340 0.000 0.000 0.202 98 Q C 2.374 178.310 176.000 -0.108 0.000 0.978 98 Q CA 1.453 57.203 55.803 -0.088 0.000 0.844 98 Q CB -0.046 28.571 28.738 -0.201 0.000 0.898 98 Q HN 0.108 nan 8.270 nan 0.000 0.426 99 V N 0.835 120.642 119.914 -0.179 0.000 2.358 99 V HA -0.253 3.867 4.120 0.000 0.000 0.246 99 V C 2.254 178.449 176.094 0.168 0.000 1.047 99 V CA 1.646 63.913 62.300 -0.055 0.000 1.035 99 V CB -1.022 30.753 31.823 -0.081 0.000 0.658 99 V HN 0.394 nan 8.190 nan 0.000 0.452 100 A N 0.845 123.798 122.820 0.222 0.000 1.908 100 A HA -0.180 4.140 4.320 0.000 0.000 0.218 100 A C 2.343 180.018 177.584 0.151 0.000 1.181 100 A CA 2.375 54.488 52.037 0.127 0.000 0.627 100 A CB -0.784 18.224 19.000 0.014 0.000 0.818 100 A HN 0.702 nan 8.150 nan 0.000 0.445 101 V N -3.235 116.738 119.914 0.099 0.000 3.041 101 V HA 0.218 4.339 4.120 0.000 0.000 0.260 101 V C 2.114 178.241 176.094 0.055 0.000 1.105 101 V CA 1.954 64.294 62.300 0.066 0.000 1.125 101 V CB -0.965 30.885 31.823 0.046 0.000 0.730 101 V HN 0.560 nan 8.190 nan 0.000 0.479 102 S N -0.496 115.234 115.700 0.050 0.000 2.605 102 S HA 0.510 4.980 4.470 0.000 0.000 0.217 102 S C 0.871 175.489 174.600 0.031 0.000 0.958 102 S CA 0.209 58.424 58.200 0.025 0.000 0.919 102 S CB -0.178 63.018 63.200 -0.006 0.000 0.780 102 S HN 0.391 nan 8.310 nan 0.000 0.507 103 M N 0.000 119.642 119.600 0.070 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.323 55.300 0.038 0.000 0.988 103 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411