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 2eiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAACK VGALSKGQLK DATA SEQUENCE EFLDANL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 2 D N 2.466 122.847 120.400 -0.032 0.000 2.218 2 D HA -0.116 4.529 4.640 0.008 0.000 0.204 2 D C 1.135 177.424 176.300 -0.018 0.000 0.976 2 D CA 0.811 54.798 54.000 -0.022 0.000 0.853 2 D CB -0.179 40.609 40.800 -0.021 0.000 0.939 2 D HN 0.520 nan 8.370 nan 0.000 0.481 3 K N -0.219 120.168 120.400 -0.022 0.000 2.387 3 K HA 0.291 4.616 4.320 0.008 0.000 0.198 3 K C 0.243 176.835 176.600 -0.014 0.000 1.022 3 K CA -0.224 56.054 56.287 -0.015 0.000 1.128 3 K CB 0.984 33.475 32.500 -0.016 0.000 0.853 3 K HN 0.200 nan 8.250 nan 0.000 0.523 4 I N 1.673 122.232 120.570 -0.019 0.000 2.392 4 I HA 0.210 4.385 4.170 0.008 0.000 0.295 4 I C 0.075 176.195 176.117 0.004 0.000 0.985 4 I CA -0.783 60.506 61.300 -0.019 0.000 1.221 4 I CB 1.421 39.392 38.000 -0.048 0.000 1.366 4 I HN -0.103 nan 8.210 nan 0.000 0.467 5 I N 5.569 126.141 120.570 0.002 0.000 2.416 5 I HA 0.075 4.250 4.170 0.008 0.000 0.288 5 I C 0.403 176.544 176.117 0.041 0.000 1.051 5 I CA -0.241 61.068 61.300 0.014 0.000 1.375 5 I CB 0.354 38.341 38.000 -0.021 0.000 1.407 5 I HN 0.553 nan 8.210 nan 0.000 0.516 6 H N 8.012 127.075 119.070 -0.012 0.000 2.723 6 H HA 0.397 4.958 4.556 0.008 0.000 0.294 6 H C -1.144 174.184 175.328 0.001 0.000 1.079 6 H CA -0.415 55.641 56.048 0.014 0.000 1.411 6 H CB 0.740 30.519 29.762 0.028 0.000 1.439 6 H HN 0.486 nan 8.280 nan 0.000 0.474 7 L N 4.225 125.235 121.223 -0.355 0.000 2.352 7 L HA 0.368 4.713 4.340 0.008 0.000 0.269 7 L C 0.816 177.494 176.870 -0.319 0.000 1.034 7 L CA -0.672 54.017 54.840 -0.252 0.000 0.806 7 L CB 1.959 43.931 42.059 -0.145 0.000 1.244 7 L HN 0.694 nan 8.230 nan 0.000 0.447 8 T N -4.484 110.015 114.554 -0.091 0.000 2.831 8 T HA 0.254 4.609 4.350 0.008 0.000 0.287 8 T C 0.353 175.137 174.700 0.139 0.000 1.070 8 T CA -0.732 61.364 62.100 -0.006 0.000 1.010 8 T CB 1.524 70.415 68.868 0.039 0.000 1.264 8 T HN 0.426 nan 8.240 nan 0.000 0.532 9 D N 0.478 120.954 120.400 0.127 0.000 2.182 9 D HA -0.089 4.556 4.640 0.008 0.000 0.201 9 D C 1.280 177.711 176.300 0.219 0.000 0.986 9 D CA 1.141 55.245 54.000 0.174 0.000 0.847 9 D CB -0.166 40.690 40.800 0.093 0.000 0.942 9 D HN 0.538 nan 8.370 nan 0.000 0.467 10 D N -0.359 120.124 120.400 0.138 0.000 2.348 10 D HA -0.015 4.630 4.640 0.008 0.000 0.216 10 D C 1.588 177.928 176.300 0.066 0.000 0.970 10 D CA 0.295 54.353 54.000 0.097 0.000 0.889 10 D CB 0.001 40.835 40.800 0.056 0.000 0.912 10 D HN 0.041 nan 8.370 nan 0.000 0.524 11 S N -0.227 115.505 115.700 0.052 0.000 2.515 11 S HA 0.007 4.482 4.470 0.008 0.000 0.231 11 S C 0.455 174.838 174.600 -0.363 0.000 0.987 11 S CA 0.291 58.373 58.200 -0.197 0.000 0.936 11 S CB 0.048 63.024 63.200 -0.373 0.000 0.766 11 S HN 0.145 nan 8.310 nan 0.000 0.528 12 F N 1.461 121.414 119.950 0.004 0.000 2.495 12 F HA 0.343 4.874 4.527 0.007 0.000 0.327 12 F C 0.939 176.761 175.800 0.036 0.000 1.103 12 F CA -1.141 56.883 58.000 0.039 0.000 0.949 12 F CB 1.237 40.311 39.000 0.123 0.000 1.142 12 F HN -0.031 nan 8.300 nan 0.000 0.457 13 D N -0.371 120.141 120.400 0.187 0.000 2.369 13 D HA 0.096 4.741 4.640 0.008 0.000 0.211 13 D C 0.674 177.035 176.300 0.103 0.000 1.077 13 D CA 0.707 54.775 54.000 0.114 0.000 0.842 13 D CB 0.895 41.736 40.800 0.068 0.000 0.947 13 D HN 0.668 nan 8.370 nan 0.000 0.509 14 T N -0.277 114.358 114.554 0.134 0.000 2.517 14 T HA 0.005 4.359 4.350 0.008 0.000 0.214 14 T C -0.953 173.785 174.700 0.063 0.000 1.431 14 T CA 0.580 62.719 62.100 0.066 0.000 1.073 14 T CB -0.533 68.364 68.868 0.048 0.000 2.163 14 T HN -0.032 nan 8.240 nan 0.000 0.412 15 D N 1.317 121.749 120.400 0.054 0.000 2.342 15 D HA 0.386 5.031 4.640 0.008 0.000 0.221 15 D C 0.060 176.663 176.300 0.505 0.000 1.101 15 D CA -0.048 54.024 54.000 0.121 0.000 0.837 15 D CB 0.489 41.271 40.800 -0.030 0.000 0.938 15 D HN 0.252 nan 8.370 nan 0.000 0.508 16 V N 1.798 121.929 119.914 0.363 0.000 2.364 16 V HA 0.170 4.295 4.120 0.008 0.000 0.272 16 V C -0.117 176.107 176.094 0.216 0.000 1.036 16 V CA -1.064 61.419 62.300 0.306 0.000 0.880 16 V CB 1.266 33.189 31.823 0.166 0.000 0.991 16 V HN 0.171 nan 8.190 nan 0.000 0.460 17 L N 6.873 128.123 121.223 0.045 0.000 2.410 17 L HA 0.307 4.652 4.340 0.008 0.000 0.273 17 L C 0.927 177.623 176.870 -0.290 0.000 1.144 17 L CA 0.318 54.883 54.840 -0.458 0.000 0.863 17 L CB 0.474 41.914 42.059 -1.032 0.000 1.140 17 L HN 0.458 nan 8.230 nan 0.000 0.463 18 K N 5.922 126.133 120.400 -0.315 0.000 3.216 18 K HA 0.465 4.790 4.320 0.008 0.000 0.277 18 K C -0.512 175.977 176.600 -0.184 0.000 1.246 18 K CA 0.119 56.298 56.287 -0.181 0.000 1.227 18 K CB -0.435 31.979 32.500 -0.143 0.000 1.487 18 K HN 0.644 nan 8.250 nan 0.000 0.341 19 A N 0.541 123.248 122.820 -0.189 0.000 2.594 19 A HA 0.383 4.708 4.320 0.008 0.000 0.295 19 A C -1.383 176.144 177.584 -0.095 0.000 1.071 19 A CA -0.862 51.085 52.037 -0.149 0.000 0.685 19 A CB 1.444 20.326 19.000 -0.198 0.000 1.285 19 A HN 0.248 nan 8.150 nan 0.000 0.405 20 D N -0.175 120.190 120.400 -0.058 0.000 2.388 20 D HA 0.637 5.282 4.640 0.008 0.000 0.254 20 D C 0.897 177.190 176.300 -0.012 0.000 1.111 20 D CA 1.488 55.473 54.000 -0.025 0.000 0.993 20 D CB 1.290 42.079 40.800 -0.019 0.000 1.118 20 D HN 1.738 nan 8.370 nan 0.000 0.502 21 G N -0.105 108.699 108.800 0.006 0.000 2.681 21 G HA2 0.240 4.205 3.960 0.008 0.000 0.220 21 G HA3 0.240 4.205 3.960 0.008 0.000 0.220 21 G C -0.523 174.396 174.900 0.032 0.000 1.353 21 G CA -0.261 44.846 45.100 0.012 0.000 0.872 21 G HN 0.897 nan 8.290 nan 0.000 0.557 22 A N -0.406 122.431 122.820 0.027 0.000 2.289 22 A HA 0.757 5.082 4.320 0.008 0.000 0.298 22 A C 0.156 177.777 177.584 0.062 0.000 1.208 22 A CA -0.040 52.024 52.037 0.046 0.000 0.845 22 A CB 0.176 19.182 19.000 0.009 0.000 1.125 22 A HN 1.254 nan 8.150 nan 0.000 0.517 23 I N 2.816 123.457 120.570 0.118 0.000 2.512 23 I HA 0.241 4.416 4.170 0.008 0.000 0.287 23 I C -1.074 175.168 176.117 0.208 0.000 1.069 23 I CA -0.605 60.765 61.300 0.117 0.000 1.056 23 I CB 2.045 40.076 38.000 0.052 0.000 1.229 23 I HN 0.563 nan 8.210 nan 0.000 0.429 24 L N 8.336 129.656 121.223 0.161 0.000 2.262 24 L HA 0.537 4.882 4.340 0.008 0.000 0.288 24 L C -0.773 176.196 176.870 0.165 0.000 1.035 24 L CA -0.228 54.726 54.840 0.190 0.000 0.820 24 L CB 1.272 43.427 42.059 0.159 0.000 1.204 24 L HN 0.335 nan 8.230 nan 0.000 0.424 25 V N 4.317 124.377 119.914 0.243 0.000 2.370 25 V HA 0.308 4.433 4.120 0.008 0.000 0.279 25 V C -0.447 175.745 176.094 0.164 0.000 1.029 25 V CA -0.629 61.774 62.300 0.172 0.000 0.870 25 V CB 1.389 33.374 31.823 0.270 0.000 0.984 25 V HN 0.741 nan 8.190 nan 0.000 0.451 26 D N 4.242 124.673 120.400 0.052 0.000 2.359 26 D HA 0.338 4.983 4.640 0.008 0.000 0.230 26 D C -0.723 175.643 176.300 0.110 0.000 1.118 26 D CA -0.193 53.864 54.000 0.096 0.000 0.844 26 D CB 0.525 41.322 40.800 -0.006 0.000 1.059 26 D HN 0.292 nan 8.370 nan 0.000 0.493 27 F N 5.315 125.352 119.950 0.145 0.000 2.411 27 F HA 0.413 4.945 4.527 0.008 0.000 0.355 27 F C 0.205 176.108 175.800 0.171 0.000 1.117 27 F CA -0.421 57.665 58.000 0.143 0.000 1.139 27 F CB 0.592 39.624 39.000 0.055 0.000 1.120 27 F HN 0.339 nan 8.300 nan 0.000 0.493 28 W N 2.577 123.876 121.300 -0.001 0.000 2.988 28 W HA 0.873 5.536 4.660 0.004 0.000 0.355 28 W C -2.093 174.305 176.519 -0.202 0.000 1.233 28 W CA -1.826 55.448 57.345 -0.118 0.000 1.176 28 W CB 1.250 30.641 29.460 -0.116 0.000 1.477 28 W HN 0.659 nan 8.180 nan 0.000 0.582 29 A N 0.620 123.135 122.820 -0.509 0.000 2.594 29 A HA 0.448 4.773 4.320 0.008 0.000 0.295 29 A C 0.156 177.384 177.584 -0.593 0.000 1.071 29 A CA -0.082 51.382 52.037 -0.954 0.000 0.685 29 A CB 1.942 20.230 19.000 -1.186 0.000 1.285 29 A HN 0.701 nan 8.150 nan 0.000 0.405 30 E N 0.822 120.746 120.200 -0.460 0.000 2.204 30 E HA -0.124 4.230 4.350 0.008 0.000 0.194 30 E C 1.479 178.102 176.600 0.039 0.000 0.989 30 E CA 2.394 58.794 56.400 0.001 0.000 0.824 30 E CB -0.066 29.665 29.700 0.052 0.000 0.756 30 E HN 0.773 nan 8.360 nan 0.000 0.477 31 W N -0.554 120.766 121.300 0.035 0.000 2.699 31 W HA 0.118 4.780 4.660 0.004 0.000 0.249 31 W C 0.306 176.858 176.519 0.055 0.000 1.280 31 W CA -0.052 57.315 57.345 0.036 0.000 1.345 31 W CB -1.326 28.138 29.460 0.007 0.000 1.128 31 W HN 0.099 nan 8.180 nan 0.000 0.642 32 C N 4.008 123.169 119.300 -0.232 0.000 2.322 32 C HA 0.551 5.016 4.460 0.008 0.000 0.343 32 C C 2.197 177.183 174.990 -0.006 0.000 1.190 32 C CA 0.408 59.317 59.018 -0.181 0.000 1.704 32 C CB -0.280 27.127 27.740 -0.554 0.000 2.293 32 C HN 0.466 nan 8.230 nan 0.000 0.523 33 G N 6.792 115.633 108.800 0.068 0.000 2.514 33 G HA2 -0.139 3.825 3.960 0.008 0.000 0.217 33 G HA3 -0.139 3.825 3.960 0.008 0.000 0.217 33 G C -0.630 174.286 174.900 0.027 0.000 1.198 33 G CA 1.224 46.357 45.100 0.055 0.000 0.780 33 G HN 0.644 nan 8.290 nan 0.000 0.565 34 P HA -0.026 nan 4.420 nan 0.000 0.218 34 P C 1.835 179.130 177.300 -0.009 0.000 1.148 34 P CA 0.932 64.034 63.100 0.005 0.000 0.822 34 P CB -0.132 31.573 31.700 0.008 0.000 0.784 35 C N -0.356 118.940 119.300 -0.006 0.000 2.429 35 C HA -0.115 4.350 4.460 0.008 0.000 0.277 35 C C 2.445 177.420 174.990 -0.026 0.000 1.262 35 C CA 0.906 59.930 59.018 0.010 0.000 1.733 35 C CB -1.364 26.429 27.740 0.088 0.000 2.010 35 C HN 0.297 nan 8.230 nan 0.000 0.483 36 K N 0.006 120.404 120.400 -0.003 0.000 2.155 36 K HA -0.040 4.285 4.320 0.008 0.000 0.203 36 K C 2.124 178.695 176.600 -0.049 0.000 1.052 36 K CA 1.032 57.302 56.287 -0.028 0.000 0.948 36 K CB -0.150 32.361 32.500 0.020 0.000 0.728 36 K HN 0.395 nan 8.250 nan 0.000 0.448 37 M N 0.720 120.301 119.600 -0.031 0.000 2.159 37 M HA -0.104 4.381 4.480 0.008 0.000 0.263 37 M C 2.283 178.553 176.300 -0.049 0.000 1.063 37 M CA 1.493 56.773 55.300 -0.032 0.000 1.110 37 M CB -0.668 31.922 32.600 -0.017 0.000 1.374 37 M HN 0.232 nan 8.290 nan 0.000 0.411 38 I N -2.560 117.973 120.570 -0.061 0.000 3.059 38 I HA 0.113 4.288 4.170 0.008 0.000 0.270 38 I C 2.294 178.348 176.117 -0.105 0.000 1.238 38 I CA 0.689 61.945 61.300 -0.072 0.000 1.478 38 I CB -0.633 37.328 38.000 -0.065 0.000 1.097 38 I HN 0.024 nan 8.210 nan 0.000 0.455 39 A N 2.819 125.551 122.820 -0.146 0.000 1.903 39 A HA -0.109 4.216 4.320 0.008 0.000 0.219 39 A C 0.331 177.830 177.584 -0.142 0.000 1.191 39 A CA 2.164 54.080 52.037 -0.201 0.000 0.638 39 A CB -2.116 16.723 19.000 -0.267 0.000 0.823 39 A HN 0.453 nan 8.150 nan 0.000 0.451 40 P HA -0.073 nan 4.420 nan 0.000 0.219 40 P C 1.375 178.633 177.300 -0.071 0.000 1.150 40 P CA 0.867 63.919 63.100 -0.081 0.000 0.814 40 P CB -0.172 31.491 31.700 -0.062 0.000 0.787 41 I N -0.956 119.575 120.570 -0.066 0.000 2.252 41 I HA -0.191 3.984 4.170 0.008 0.000 0.245 41 I C 2.425 178.512 176.117 -0.051 0.000 1.102 41 I CA 1.112 62.381 61.300 -0.052 0.000 1.385 41 I CB -0.652 37.323 38.000 -0.041 0.000 1.064 41 I HN -0.165 nan 8.210 nan 0.000 0.414 42 L N 0.211 121.396 121.223 -0.064 0.000 2.079 42 L HA -0.243 4.102 4.340 0.008 0.000 0.210 42 L C 2.081 178.917 176.870 -0.058 0.000 1.081 42 L CA 1.159 55.965 54.840 -0.057 0.000 0.752 42 L CB -0.703 41.302 42.059 -0.091 0.000 0.896 42 L HN 0.277 nan 8.230 nan 0.000 0.433 43 D N 0.038 120.393 120.400 -0.075 0.000 2.117 43 D HA -0.165 4.480 4.640 0.008 0.000 0.198 43 D C 2.133 178.394 176.300 -0.065 0.000 0.982 43 D CA 1.121 55.079 54.000 -0.069 0.000 0.828 43 D CB -0.001 40.755 40.800 -0.074 0.000 0.967 43 D HN 0.408 nan 8.370 nan 0.000 0.464 44 E N 0.198 120.356 120.200 -0.070 0.000 2.072 44 E HA -0.120 4.235 4.350 0.008 0.000 0.191 44 E C 2.184 178.709 176.600 -0.124 0.000 0.985 44 E CA 0.380 56.727 56.400 -0.089 0.000 0.801 44 E CB 0.107 29.756 29.700 -0.084 0.000 0.750 44 E HN 0.202 nan 8.360 nan 0.000 0.452 45 I N 1.352 121.864 120.570 -0.097 0.000 2.208 45 I HA -0.248 3.927 4.170 0.008 0.000 0.245 45 I C 2.514 178.606 176.117 -0.043 0.000 1.097 45 I CA 1.223 62.466 61.300 -0.094 0.000 1.363 45 I CB -1.424 36.611 38.000 0.058 0.000 1.051 45 I HN 0.033 nan 8.210 nan 0.000 0.413 46 A N 0.430 123.243 122.820 -0.012 0.000 1.902 46 A HA -0.278 4.047 4.320 0.008 0.000 0.217 46 A C 2.131 179.707 177.584 -0.013 0.000 1.181 46 A CA 2.216 54.259 52.037 0.010 0.000 0.623 46 A CB -0.770 18.226 19.000 -0.006 0.000 0.818 46 A HN 0.451 nan 8.150 nan 0.000 0.443 47 D N -0.591 119.777 120.400 -0.053 0.000 2.084 47 D HA -0.138 4.507 4.640 0.008 0.000 0.196 47 D C 1.912 178.158 176.300 -0.090 0.000 0.985 47 D CA 1.659 55.623 54.000 -0.061 0.000 0.826 47 D CB -0.217 40.542 40.800 -0.068 0.000 0.978 47 D HN 0.575 nan 8.370 nan 0.000 0.456 48 E N -1.428 118.656 120.200 -0.193 0.000 2.153 48 E HA -0.162 4.193 4.350 0.008 0.000 0.194 48 E C 0.785 177.232 176.600 -0.254 0.000 0.988 48 E CA 0.698 56.916 56.400 -0.304 0.000 0.811 48 E CB -0.017 29.350 29.700 -0.554 0.000 0.746 48 E HN 0.466 nan 8.360 nan 0.000 0.466 49 Y N 0.683 120.984 120.300 0.001 0.000 2.571 49 Y HA 0.184 4.739 4.550 0.008 0.000 0.275 49 Y C 0.434 176.335 175.900 0.001 0.000 1.179 49 Y CA -0.551 57.551 58.100 0.003 0.000 1.242 49 Y CB -0.375 38.091 38.460 0.009 0.000 1.126 49 Y HN -0.040 nan 8.280 nan 0.000 0.524 50 Q N 0.430 120.295 119.800 0.108 0.000 2.286 50 Q HA 0.260 4.604 4.340 0.008 0.000 0.290 50 Q C 1.310 177.348 176.000 0.063 0.000 1.049 50 Q CA 1.465 57.307 55.803 0.064 0.000 0.923 50 Q CB 0.245 28.999 28.738 0.027 0.000 1.183 50 Q HN 0.771 nan 8.270 nan 0.000 0.383 51 G N 3.564 112.393 108.800 0.048 0.000 2.225 51 G HA2 -0.253 3.712 3.960 0.008 0.000 0.254 51 G HA3 -0.253 3.712 3.960 0.008 0.000 0.254 51 G C 0.727 175.648 174.900 0.035 0.000 0.988 51 G CA 0.459 45.580 45.100 0.035 0.000 0.625 51 G HN 0.616 nan 8.290 nan 0.000 0.527 52 K N -1.250 119.181 120.400 0.052 0.000 2.387 52 K HA 0.485 4.810 4.320 0.008 0.000 0.197 52 K C 0.365 176.969 176.600 0.008 0.000 1.127 52 K CA 0.463 56.764 56.287 0.024 0.000 0.950 52 K CB 0.713 33.225 32.500 0.019 0.000 1.017 52 K HN 0.621 nan 8.250 nan 0.000 0.519 53 L N 0.915 122.166 121.223 0.048 0.000 2.464 53 L HA 0.392 4.737 4.340 0.008 0.000 0.266 53 L C -1.301 175.609 176.870 0.067 0.000 0.965 53 L CA -0.093 54.773 54.840 0.043 0.000 0.833 53 L CB 2.372 44.451 42.059 0.033 0.000 1.296 53 L HN -0.103 nan 8.230 nan 0.000 0.405 54 T N 3.895 118.477 114.554 0.047 0.000 2.837 54 T HA 0.628 4.983 4.350 0.008 0.000 0.285 54 T C -0.528 174.199 174.700 0.045 0.000 0.984 54 T CA -0.334 61.787 62.100 0.035 0.000 1.049 54 T CB 1.335 70.209 68.868 0.009 0.000 0.947 54 T HN 0.392 nan 8.240 nan 0.000 0.472 55 V N 2.534 122.470 119.914 0.036 0.000 2.435 55 V HA 0.828 4.953 4.120 0.008 0.000 0.290 55 V C 0.159 176.253 176.094 -0.000 0.000 1.030 55 V CA -0.710 61.608 62.300 0.030 0.000 0.881 55 V CB 1.161 33.000 31.823 0.027 0.000 0.983 55 V HN 1.106 nan 8.190 nan 0.000 0.445 56 A N 4.962 127.778 122.820 -0.007 0.000 2.527 56 A HA 0.932 5.257 4.320 0.008 0.000 0.293 56 A C -0.856 176.700 177.584 -0.048 0.000 1.117 56 A CA -0.882 51.134 52.037 -0.035 0.000 0.723 56 A CB 1.983 20.945 19.000 -0.064 0.000 1.313 56 A HN 0.730 nan 8.150 nan 0.000 0.411 57 K N 0.546 120.915 120.400 -0.052 0.000 2.422 57 K HA 0.580 4.904 4.320 0.008 0.000 0.251 57 K C -1.891 174.696 176.600 -0.021 0.000 0.933 57 K CA -0.667 55.614 56.287 -0.011 0.000 0.798 57 K CB 2.380 34.882 32.500 0.003 0.000 1.238 57 K HN 0.429 nan 8.250 nan 0.000 0.428 58 L N 3.517 124.712 121.223 -0.047 0.000 2.372 58 L HA 0.341 4.686 4.340 0.008 0.000 0.273 58 L C -1.148 175.652 176.870 -0.118 0.000 0.989 58 L CA -0.356 54.371 54.840 -0.187 0.000 0.841 58 L CB 1.352 43.087 42.059 -0.541 0.000 1.225 58 L HN 0.731 nan 8.230 nan 0.000 0.414 59 N N 5.254 123.845 118.700 -0.181 0.000 2.411 59 N HA 0.087 4.832 4.740 0.008 0.000 0.259 59 N C 1.315 176.646 175.510 -0.299 0.000 1.103 59 N CA -0.201 52.517 53.050 -0.553 0.000 0.954 59 N CB 1.020 39.175 38.487 -0.553 0.000 1.085 59 N HN 0.804 nan 8.380 nan 0.000 0.485 60 I N 0.647 121.063 120.570 -0.257 0.000 2.761 60 I HA -0.035 4.140 4.170 0.008 0.000 0.261 60 I C 0.684 176.782 176.117 -0.031 0.000 1.198 60 I CA 0.717 61.985 61.300 -0.054 0.000 1.482 60 I CB 0.049 38.081 38.000 0.052 0.000 1.100 60 I HN 0.193 nan 8.210 nan 0.000 0.445 61 D N 1.551 121.902 120.400 -0.081 0.000 2.117 61 D HA -0.156 4.489 4.640 0.008 0.000 0.198 61 D C 2.244 178.529 176.300 -0.025 0.000 0.982 61 D CA 1.415 55.410 54.000 -0.008 0.000 0.828 61 D CB -0.204 40.599 40.800 0.005 0.000 0.967 61 D HN 0.579 nan 8.370 nan 0.000 0.464 62 Q N -0.230 119.530 119.800 -0.065 0.000 2.245 62 Q HA 0.075 4.419 4.340 0.008 0.000 0.201 62 Q C 0.078 176.076 176.000 -0.004 0.000 0.955 62 Q CA 0.555 56.344 55.803 -0.022 0.000 0.870 62 Q CB 0.413 29.146 28.738 -0.009 0.000 0.945 62 Q HN 0.133 nan 8.270 nan 0.000 0.461 63 N N 0.644 119.334 118.700 -0.017 0.000 2.790 63 N HA 0.144 4.889 4.740 0.008 0.000 0.256 63 N C -2.390 173.134 175.510 0.024 0.000 1.409 63 N CA -0.865 52.190 53.050 0.008 0.000 0.799 63 N CB 1.571 40.056 38.487 -0.002 0.000 1.170 63 N HN 0.069 nan 8.380 nan 0.000 0.507 64 P HA 0.097 nan 4.420 nan 0.000 0.245 64 P C 1.296 178.616 177.300 0.034 0.000 1.206 64 P CA 0.366 63.488 63.100 0.036 0.000 0.781 64 P CB 0.432 32.149 31.700 0.028 0.000 0.994 65 G N -0.059 108.758 108.800 0.029 0.000 2.430 65 G HA2 -0.126 3.839 3.960 0.008 0.000 0.216 65 G HA3 -0.126 3.839 3.960 0.008 0.000 0.216 65 G C 1.339 176.240 174.900 0.002 0.000 1.146 65 G CA 0.872 45.982 45.100 0.016 0.000 0.793 65 G HN 0.171 nan 8.290 nan 0.000 0.537 66 T N 1.561 116.125 114.554 0.016 0.000 2.809 66 T HA 0.134 4.489 4.350 0.008 0.000 0.260 66 T C 2.866 177.611 174.700 0.075 0.000 1.039 66 T CA 1.196 63.282 62.100 -0.023 0.000 1.141 66 T CB -0.317 68.467 68.868 -0.141 0.000 0.869 66 T HN 0.313 nan 8.240 nan 0.000 0.437 67 A N 2.378 125.277 122.820 0.133 0.000 1.892 67 A HA -0.053 4.272 4.320 0.008 0.000 0.218 67 A C 0.127 177.690 177.584 -0.036 0.000 1.188 67 A CA 1.459 53.496 52.037 -0.001 0.000 0.631 67 A CB -1.706 17.307 19.000 0.021 0.000 0.822 67 A HN 0.366 nan 8.150 nan 0.000 0.447 68 P HA -0.161 nan 4.420 nan 0.000 0.217 68 P C 1.016 178.259 177.300 -0.096 0.000 1.148 68 P CA 1.503 64.574 63.100 -0.048 0.000 0.828 68 P CB -0.106 31.574 31.700 -0.033 0.000 0.783 69 K N -1.941 118.363 120.400 -0.160 0.000 2.280 69 K HA -0.120 4.205 4.320 0.008 0.000 0.202 69 K C 0.970 177.279 176.600 -0.486 0.000 1.047 69 K CA 1.177 57.266 56.287 -0.330 0.000 0.942 69 K CB -0.307 31.913 32.500 -0.466 0.000 0.739 69 K HN 0.293 nan 8.250 nan 0.000 0.457 70 Y N -0.583 119.648 120.300 -0.114 0.000 2.531 70 Y HA 0.221 4.775 4.550 0.008 0.000 0.249 70 Y C 1.151 176.971 175.900 -0.134 0.000 1.168 70 Y CA -0.087 57.937 58.100 -0.127 0.000 1.226 70 Y CB 0.959 39.296 38.460 -0.204 0.000 1.177 70 Y HN 0.131 nan 8.280 nan 0.000 0.527 71 G N 1.254 110.041 108.800 -0.022 0.000 2.179 71 G HA2 -0.327 3.638 3.960 0.008 0.000 0.257 71 G HA3 -0.327 3.638 3.960 0.008 0.000 0.257 71 G C 0.144 175.017 174.900 -0.044 0.000 1.010 71 G CA 0.061 45.143 45.100 -0.031 0.000 0.736 71 G HN 0.373 nan 8.290 nan 0.000 0.513 72 I N -0.287 120.236 120.570 -0.078 0.000 2.598 72 I HA 0.168 4.343 4.170 0.008 0.000 0.284 72 I C 1.690 177.774 176.117 -0.056 0.000 1.140 72 I CA 0.194 61.424 61.300 -0.117 0.000 1.420 72 I CB 0.733 38.570 38.000 -0.272 0.000 1.387 72 I HN 0.173 nan 8.210 nan 0.000 0.553 73 R N 3.985 124.465 120.500 -0.034 0.000 2.344 73 R HA 0.294 4.639 4.340 0.008 0.000 0.209 73 R C 0.556 176.873 176.300 0.027 0.000 0.886 73 R CA -0.213 55.887 56.100 -0.000 0.000 1.040 73 R CB 0.898 31.197 30.300 -0.001 0.000 1.114 73 R HN 0.777 nan 8.270 nan 0.000 0.547 74 G N 1.071 109.882 108.800 0.019 0.000 2.695 74 G HA2 0.602 4.567 3.960 0.008 0.000 0.290 74 G HA3 0.602 4.567 3.960 0.008 0.000 0.290 74 G C -1.184 173.738 174.900 0.036 0.000 1.410 74 G CA -0.741 44.389 45.100 0.050 0.000 0.844 74 G HN 0.105 nan 8.290 nan 0.000 0.478 75 I N -1.715 118.881 120.570 0.044 0.000 2.934 75 I HA 0.725 4.900 4.170 0.008 0.000 0.306 75 I C -2.532 173.585 176.117 0.001 0.000 1.110 75 I CA -2.836 58.474 61.300 0.017 0.000 1.019 75 I CB 2.626 40.605 38.000 -0.034 0.000 1.227 75 I HN 0.270 nan 8.210 nan 0.000 0.434 76 P HA 0.216 nan 4.420 nan 0.000 0.275 76 P C -0.705 176.621 177.300 0.043 0.000 1.228 76 P CA 0.052 63.183 63.100 0.052 0.000 0.786 76 P CB 1.040 32.763 31.700 0.039 0.000 0.927 77 T N 3.151 117.764 114.554 0.097 0.000 2.792 77 T HA 0.454 4.809 4.350 0.008 0.000 0.280 77 T C -0.046 174.740 174.700 0.145 0.000 0.990 77 T CA -0.453 61.675 62.100 0.046 0.000 0.960 77 T CB 0.470 69.303 68.868 -0.060 0.000 0.939 77 T HN 0.195 nan 8.240 nan 0.000 0.439 78 L N 4.390 125.637 121.223 0.041 0.000 2.282 78 L HA 0.568 4.913 4.340 0.008 0.000 0.288 78 L C -0.511 176.408 176.870 0.081 0.000 1.033 78 L CA -0.786 54.099 54.840 0.074 0.000 0.807 78 L CB 0.946 42.959 42.059 -0.077 0.000 1.209 78 L HN 0.360 nan 8.230 nan 0.000 0.423 79 L N 4.661 125.998 121.223 0.190 0.000 2.322 79 L HA 0.474 4.819 4.340 0.008 0.000 0.281 79 L C -0.643 176.296 176.870 0.115 0.000 1.014 79 L CA -0.747 54.127 54.840 0.057 0.000 0.815 79 L CB 2.263 44.296 42.059 -0.044 0.000 1.247 79 L HN 0.414 nan 8.230 nan 0.000 0.421 80 L N 3.546 124.788 121.223 0.033 0.000 2.272 80 L HA 0.527 4.872 4.340 0.008 0.000 0.289 80 L C -1.021 175.805 176.870 -0.074 0.000 1.032 80 L CA 0.321 55.219 54.840 0.097 0.000 0.810 80 L CB 0.673 42.810 42.059 0.129 0.000 1.205 80 L HN 0.205 nan 8.230 nan 0.000 0.422 81 F N 4.017 124.004 119.950 0.061 0.000 2.422 81 F HA 0.542 5.073 4.527 0.008 0.000 0.333 81 F C 0.295 176.110 175.800 0.024 0.000 1.095 81 F CA -0.505 57.525 58.000 0.049 0.000 1.038 81 F CB 1.455 40.488 39.000 0.055 0.000 1.156 81 F HN 0.302 nan 8.300 nan 0.000 0.483 82 K N 1.776 122.285 120.400 0.181 0.000 2.450 82 K HA 0.212 4.536 4.320 0.008 0.000 0.257 82 K C -0.482 176.188 176.600 0.117 0.000 0.953 82 K CA -0.852 55.498 56.287 0.105 0.000 0.844 82 K CB 1.233 33.759 32.500 0.042 0.000 1.103 82 K HN 0.615 nan 8.250 nan 0.000 0.429 83 N N 2.300 121.055 118.700 0.092 0.000 2.714 83 N HA -0.249 4.496 4.740 0.008 0.000 0.252 83 N C 0.517 176.088 175.510 0.103 0.000 1.014 83 N CA 1.577 54.670 53.050 0.071 0.000 0.735 83 N CB -1.080 37.436 38.487 0.048 0.000 0.924 83 N HN 1.038 nan 8.380 nan 0.000 0.540 84 G N -1.411 107.477 108.800 0.146 0.000 2.199 84 G HA2 -0.333 3.632 3.960 0.008 0.000 0.254 84 G HA3 -0.333 3.632 3.960 0.008 0.000 0.254 84 G C -0.125 175.014 174.900 0.399 0.000 0.982 84 G CA 0.538 45.747 45.100 0.181 0.000 0.632 84 G HN 0.699 nan 8.290 nan 0.000 0.529 85 E N 0.083 120.500 120.200 0.361 0.000 2.195 85 E HA 0.536 4.890 4.350 0.008 0.000 0.271 85 E C 0.365 177.040 176.600 0.124 0.000 0.923 85 E CA -0.838 55.733 56.400 0.285 0.000 0.790 85 E CB 1.814 31.600 29.700 0.143 0.000 1.155 85 E HN 0.089 nan 8.360 nan 0.000 0.402 86 V N 3.505 123.354 119.914 -0.108 0.000 2.493 86 V HA 0.025 4.150 4.120 0.008 0.000 0.292 86 V C 0.850 176.835 176.094 -0.181 0.000 1.016 86 V CA 1.024 63.063 62.300 -0.435 0.000 1.097 86 V CB 0.763 32.343 31.823 -0.406 0.000 0.947 86 V HN 0.866 nan 8.190 nan 0.000 0.479 87 A N 3.969 126.684 122.820 -0.175 0.000 2.192 87 A HA 0.808 5.132 4.320 0.008 0.000 0.208 87 A C 0.819 178.346 177.584 -0.095 0.000 1.220 87 A CA 0.721 52.700 52.037 -0.097 0.000 0.900 87 A CB 0.353 19.311 19.000 -0.070 0.000 0.937 87 A HN 1.257 nan 8.150 nan 0.000 0.487 88 A N -1.436 121.332 122.820 -0.086 0.000 2.601 88 A HA 0.606 4.931 4.320 0.008 0.000 0.291 88 A C -0.707 176.951 177.584 0.124 0.000 1.075 88 A CA -0.033 52.008 52.037 0.007 0.000 0.671 88 A CB 0.338 19.268 19.000 -0.117 0.000 1.277 88 A HN 1.452 nan 8.150 nan 0.000 0.417 89 C N -0.309 119.134 119.300 0.239 0.000 3.288 89 C HA 1.000 5.465 4.460 0.008 0.000 0.318 89 C C -1.226 173.822 174.990 0.096 0.000 1.356 89 C CA -0.940 58.165 59.018 0.145 0.000 1.359 89 C CB 1.839 29.576 27.740 -0.006 0.000 1.688 89 C HN 1.125 nan 8.230 nan 0.000 0.467 90 K N 1.572 121.892 120.400 -0.132 0.000 2.619 90 K HA 0.603 4.928 4.320 0.008 0.000 0.251 90 K C -1.525 174.977 176.600 -0.163 0.000 0.987 90 K CA -0.426 55.705 56.287 -0.259 0.000 0.844 90 K CB 1.559 33.610 32.500 -0.748 0.000 1.237 90 K HN 0.842 nan 8.250 nan 0.000 0.447 91 V N 2.730 122.586 119.914 -0.097 0.000 2.439 91 V HA 0.822 4.946 4.120 0.008 0.000 0.282 91 V C 0.660 176.719 176.094 -0.059 0.000 1.039 91 V CA 0.397 62.659 62.300 -0.064 0.000 0.913 91 V CB 0.721 32.520 31.823 -0.040 0.000 0.983 91 V HN 0.953 nan 8.190 nan 0.000 0.460 92 G N 3.546 112.320 108.800 -0.044 0.000 2.675 92 G HA2 0.348 4.312 3.960 0.008 0.000 0.686 92 G HA3 0.348 4.312 3.960 0.008 0.000 0.686 92 G C -0.195 174.675 174.900 -0.050 0.000 1.215 92 G CA -0.436 44.643 45.100 -0.034 0.000 0.777 92 G HN 1.499 nan 8.290 nan 0.000 0.638 93 A N 0.422 123.222 122.820 -0.034 0.000 2.507 93 A HA 0.715 5.039 4.320 0.008 0.000 0.235 93 A C 0.501 178.057 177.584 -0.046 0.000 1.070 93 A CA 1.395 53.409 52.037 -0.038 0.000 0.768 93 A CB 0.056 19.042 19.000 -0.022 0.000 1.011 93 A HN 2.408 nan 8.150 nan 0.000 0.502 94 L N -0.766 120.428 121.223 -0.049 0.000 2.568 94 L HA 0.764 5.109 4.340 0.008 0.000 0.257 94 L C 0.135 176.989 176.870 -0.027 0.000 1.024 94 L CA -0.743 54.073 54.840 -0.040 0.000 0.854 94 L CB 0.417 42.440 42.059 -0.061 0.000 1.460 94 L HN 0.867 nan 8.230 nan 0.000 0.409 95 S N -0.527 115.166 115.700 -0.013 0.000 2.624 95 S HA 0.329 4.804 4.470 0.008 0.000 0.263 95 S C 0.956 175.556 174.600 0.000 0.000 1.287 95 S CA 0.278 58.474 58.200 -0.007 0.000 0.990 95 S CB 0.853 64.053 63.200 0.000 0.000 0.950 95 S HN 0.916 nan 8.310 nan 0.000 0.561 96 K N 0.848 121.247 120.400 -0.001 0.000 2.063 96 K HA -0.103 4.222 4.320 0.008 0.000 0.208 96 K C 2.093 178.711 176.600 0.029 0.000 1.048 96 K CA 1.608 57.900 56.287 0.007 0.000 0.928 96 K CB -1.234 31.262 32.500 -0.008 0.000 0.713 96 K HN 0.828 nan 8.250 nan 0.000 0.442 97 G N 0.490 109.305 108.800 0.026 0.000 2.418 97 G HA2 -0.262 3.703 3.960 0.008 0.000 0.217 97 G HA3 -0.262 3.703 3.960 0.008 0.000 0.217 97 G C 1.312 176.245 174.900 0.055 0.000 1.158 97 G CA 0.571 45.694 45.100 0.038 0.000 0.771 97 G HN 0.406 nan 8.290 nan 0.000 0.545 98 Q N -0.837 118.991 119.800 0.046 0.000 2.119 98 Q HA 0.019 4.364 4.340 0.008 0.000 0.201 98 Q C 2.450 178.507 176.000 0.096 0.000 0.972 98 Q CA 0.743 56.582 55.803 0.059 0.000 0.847 98 Q CB -0.176 28.579 28.738 0.030 0.000 0.903 98 Q HN 0.412 nan 8.270 nan 0.000 0.433 99 L N 1.201 122.472 121.223 0.079 0.000 2.056 99 L HA -0.156 4.189 4.340 0.008 0.000 0.207 99 L C 1.736 178.726 176.870 0.201 0.000 1.078 99 L CA 1.841 56.754 54.840 0.121 0.000 0.749 99 L CB -0.225 41.879 42.059 0.074 0.000 0.901 99 L HN -0.029 nan 8.230 nan 0.000 0.433 100 K N -0.475 120.024 120.400 0.165 0.000 2.097 100 K HA -0.185 4.140 4.320 0.008 0.000 0.206 100 K C 1.959 178.645 176.600 0.143 0.000 1.049 100 K CA 1.718 58.119 56.287 0.190 0.000 0.933 100 K CB -0.170 32.433 32.500 0.172 0.000 0.717 100 K HN 0.469 nan 8.250 nan 0.000 0.442 101 E N 0.178 120.454 120.200 0.126 0.000 2.051 101 E HA -0.210 4.145 4.350 0.008 0.000 0.192 101 E C 1.853 178.520 176.600 0.111 0.000 0.991 101 E CA 1.212 57.671 56.400 0.099 0.000 0.799 101 E CB -0.189 29.568 29.700 0.095 0.000 0.748 101 E HN 0.242 nan 8.360 nan 0.000 0.449 102 F N 1.515 121.473 119.950 0.013 0.000 2.095 102 F HA -0.205 4.327 4.527 0.009 0.000 0.298 102 F C 1.951 177.747 175.800 -0.007 0.000 1.104 102 F CA 1.352 59.354 58.000 0.004 0.000 1.232 102 F CB -0.132 38.874 39.000 0.009 0.000 0.987 102 F HN -0.086 nan 8.300 nan 0.000 0.475 103 L N -0.031 121.237 121.223 0.074 0.000 2.056 103 L HA -0.214 4.131 4.340 0.008 0.000 0.207 103 L C 2.178 178.959 176.870 -0.147 0.000 1.078 103 L CA 1.876 56.672 54.840 -0.073 0.000 0.749 103 L CB -0.898 41.162 42.059 0.002 0.000 0.901 103 L HN 0.149 nan 8.230 nan 0.000 0.433 104 D N 0.038 120.391 120.400 -0.079 0.000 2.149 104 D HA -0.199 4.445 4.640 0.008 0.000 0.198 104 D C 2.124 178.360 176.300 -0.105 0.000 0.990 104 D CA 1.232 55.184 54.000 -0.080 0.000 0.839 104 D CB 0.141 40.925 40.800 -0.026 0.000 0.948 104 D HN 0.284 nan 8.370 nan 0.000 0.460 105 A N -0.270 122.471 122.820 -0.132 0.000 2.067 105 A HA -0.112 4.213 4.320 0.008 0.000 0.219 105 A C 1.930 179.398 177.584 -0.194 0.000 1.158 105 A CA 1.143 53.091 52.037 -0.148 0.000 0.661 105 A CB -0.193 18.717 19.000 -0.149 0.000 0.801 105 A HN 0.261 nan 8.150 nan 0.000 0.452 106 N N -1.347 117.197 118.700 -0.261 0.000 2.348 106 N HA 0.266 5.011 4.740 0.008 0.000 0.183 106 N C 0.269 175.676 175.510 -0.172 0.000 1.094 106 N CA 0.249 53.146 53.050 -0.255 0.000 0.885 106 N CB 0.446 38.692 38.487 -0.401 0.000 1.065 106 N HN 0.354 nan 8.380 nan 0.000 0.472 107 L N 0.000 121.127 121.223 -0.160 0.000 2.949 107 L HA 0.000 4.345 4.340 0.008 0.000 0.249 107 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 107 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502