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 2eir_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE CFLDCNL 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 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 D N 1.917 122.300 120.400 -0.027 0.000 2.269 2 D HA -0.016 4.624 4.640 -0.001 0.000 0.208 2 D C 1.023 177.314 176.300 -0.015 0.000 0.963 2 D CA 0.474 54.462 54.000 -0.019 0.000 0.864 2 D CB -0.066 40.725 40.800 -0.016 0.000 0.936 2 D HN 0.478 nan 8.370 nan 0.000 0.505 3 K N -0.081 120.309 120.400 -0.016 0.000 2.455 3 K HA 0.329 4.648 4.320 -0.001 0.000 0.206 3 K C -0.150 176.441 176.600 -0.014 0.000 1.027 3 K CA -0.212 56.068 56.287 -0.011 0.000 1.113 3 K CB 0.977 33.473 32.500 -0.005 0.000 0.850 3 K HN 0.116 nan 8.250 nan 0.000 0.503 4 I N 2.319 122.878 120.570 -0.018 0.000 2.354 4 I HA 0.178 4.347 4.170 -0.001 0.000 0.286 4 I C -0.239 175.880 176.117 0.004 0.000 1.007 4 I CA -0.902 60.386 61.300 -0.021 0.000 1.167 4 I CB 1.162 39.135 38.000 -0.045 0.000 1.320 4 I HN -0.095 nan 8.210 nan 0.000 0.458 5 I N 6.135 126.701 120.570 -0.006 0.000 2.680 5 I HA -0.090 4.080 4.170 -0.001 0.000 0.286 5 I C 0.935 177.069 176.117 0.029 0.000 1.144 5 I CA 0.531 61.833 61.300 0.003 0.000 1.370 5 I CB -0.852 37.125 38.000 -0.038 0.000 1.420 5 I HN 0.564 nan 8.210 nan 0.000 0.540 6 H N 6.977 126.038 119.070 -0.015 0.000 2.929 6 H HA 0.168 4.714 4.556 -0.017 0.000 0.317 6 H C -1.056 174.280 175.328 0.014 0.000 1.031 6 H CA -0.382 55.674 56.048 0.013 0.000 1.466 6 H CB 1.010 30.788 29.762 0.027 0.000 1.482 6 H HN 0.277 nan 8.280 nan 0.000 0.561 7 L N 4.264 125.216 121.223 -0.452 0.000 2.330 7 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 7 L C 0.479 177.140 176.870 -0.350 0.000 1.013 7 L CA -0.439 54.234 54.840 -0.279 0.000 0.816 7 L CB 1.967 43.956 42.059 -0.117 0.000 1.287 7 L HN 0.847 nan 8.230 nan 0.000 0.435 8 T N -3.632 110.855 114.554 -0.111 0.000 2.887 8 T HA 0.368 4.717 4.350 -0.001 0.000 0.292 8 T C 0.447 175.176 174.700 0.048 0.000 1.087 8 T CA -0.681 61.393 62.100 -0.042 0.000 1.009 8 T CB 1.323 70.192 68.868 0.002 0.000 1.203 8 T HN 0.426 nan 8.240 nan 0.000 0.518 9 D N 0.608 121.025 120.400 0.027 0.000 2.133 9 D HA -0.128 4.511 4.640 -0.001 0.000 0.195 9 D C 1.419 177.767 176.300 0.081 0.000 0.997 9 D CA 1.461 55.481 54.000 0.034 0.000 0.840 9 D CB -0.059 40.745 40.800 0.007 0.000 0.947 9 D HN 0.580 nan 8.370 nan 0.000 0.452 10 D N -0.198 120.240 120.400 0.063 0.000 2.097 10 D HA -0.095 4.545 4.640 -0.001 0.000 0.197 10 D C 2.135 178.479 176.300 0.074 0.000 0.984 10 D CA 1.357 55.394 54.000 0.061 0.000 0.826 10 D CB -0.280 40.546 40.800 0.044 0.000 0.973 10 D HN 0.219 nan 8.370 nan 0.000 0.460 11 S N -0.483 115.258 115.700 0.067 0.000 2.561 11 S HA -0.058 4.412 4.470 -0.001 0.000 0.225 11 S C 1.873 176.495 174.600 0.037 0.000 0.977 11 S CA -0.190 58.033 58.200 0.038 0.000 0.926 11 S CB -0.544 62.663 63.200 0.011 0.000 0.769 11 S HN 0.159 nan 8.310 nan 0.000 0.533 12 F N 3.111 123.031 119.950 -0.050 0.000 2.069 12 F HA -0.077 4.452 4.527 0.003 0.000 0.298 12 F C 1.252 177.013 175.800 -0.066 0.000 1.113 12 F CA 1.763 59.721 58.000 -0.070 0.000 1.214 12 F CB -0.343 38.638 39.000 -0.032 0.000 0.978 12 F HN 0.158 nan 8.300 nan 0.000 0.474 13 D N -0.602 119.887 120.400 0.149 0.000 2.368 13 D HA -0.006 4.634 4.640 -0.001 0.000 0.250 13 D C 1.216 177.500 176.300 -0.027 0.000 1.142 13 D CA 0.803 54.850 54.000 0.078 0.000 0.925 13 D CB 0.005 40.878 40.800 0.122 0.000 0.896 13 D HN 0.325 nan 8.370 nan 0.000 0.525 14 T N -1.582 112.915 114.554 -0.095 0.000 3.336 14 T HA -0.022 4.328 4.350 -0.001 0.000 0.273 14 T C 0.960 175.580 174.700 -0.134 0.000 0.932 14 T CA -0.273 61.778 62.100 -0.082 0.000 0.995 14 T CB 0.225 69.071 68.868 -0.037 0.000 1.213 14 T HN -0.128 nan 8.240 nan 0.000 0.502 15 D N 1.084 121.374 120.400 -0.183 0.000 2.224 15 D HA 0.047 4.686 4.640 -0.001 0.000 0.205 15 D C 1.779 177.882 176.300 -0.328 0.000 0.965 15 D CA 0.827 54.698 54.000 -0.216 0.000 0.852 15 D CB 0.286 40.962 40.800 -0.206 0.000 0.947 15 D HN 0.244 nan 8.370 nan 0.000 0.494 16 V N -0.551 119.050 119.914 -0.521 0.000 3.001 16 V HA 0.069 4.188 4.120 -0.001 0.000 0.228 16 V C 2.223 178.027 176.094 -0.483 0.000 1.204 16 V CA 0.038 61.928 62.300 -0.683 0.000 1.247 16 V CB -0.210 30.781 31.823 -1.386 0.000 1.093 16 V HN 0.044 nan 8.190 nan 0.000 0.504 17 L N -0.021 120.939 121.223 -0.438 0.000 2.131 17 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 17 L C 2.118 178.952 176.870 -0.060 0.000 1.092 17 L CA 1.320 56.078 54.840 -0.137 0.000 0.759 17 L CB -0.414 41.648 42.059 0.005 0.000 0.903 17 L HN 0.255 nan 8.230 nan 0.000 0.435 18 K N 0.091 120.437 120.400 -0.090 0.000 2.404 18 K HA 0.248 4.568 4.320 -0.001 0.000 0.194 18 K C 0.556 177.125 176.600 -0.052 0.000 1.023 18 K CA -0.008 56.251 56.287 -0.047 0.000 1.094 18 K CB 0.144 32.621 32.500 -0.039 0.000 0.841 18 K HN 0.167 nan 8.250 nan 0.000 0.523 19 A N 0.370 123.141 122.820 -0.082 0.000 2.296 19 A HA 0.290 4.609 4.320 -0.001 0.000 0.264 19 A C -0.574 176.989 177.584 -0.034 0.000 1.097 19 A CA -0.277 51.718 52.037 -0.069 0.000 0.811 19 A CB 0.274 19.211 19.000 -0.106 0.000 1.072 19 A HN 0.167 nan 8.150 nan 0.000 0.495 20 D N -1.397 118.987 120.400 -0.026 0.000 2.185 20 D HA 0.571 5.210 4.640 -0.001 0.000 0.247 20 D C 0.511 176.807 176.300 -0.007 0.000 1.027 20 D CA 1.342 55.336 54.000 -0.010 0.000 0.861 20 D CB 1.390 42.185 40.800 -0.008 0.000 1.202 20 D HN 1.219 nan 8.370 nan 0.000 0.453 21 G N 1.000 109.802 108.800 0.003 0.000 2.760 21 G HA2 0.248 4.208 3.960 -0.001 0.000 0.246 21 G HA3 0.248 4.208 3.960 -0.001 0.000 0.246 21 G C -0.464 174.444 174.900 0.014 0.000 1.359 21 G CA -0.436 44.668 45.100 0.007 0.000 0.861 21 G HN 0.768 nan 8.290 nan 0.000 0.541 22 A N -0.547 122.282 122.820 0.015 0.000 2.320 22 A HA 0.731 5.051 4.320 -0.001 0.000 0.287 22 A C 0.048 177.647 177.584 0.024 0.000 1.181 22 A CA -0.045 52.006 52.037 0.023 0.000 0.831 22 A CB 0.218 19.221 19.000 0.005 0.000 1.102 22 A HN 1.376 nan 8.150 nan 0.000 0.513 23 I N 2.746 123.349 120.570 0.055 0.000 2.410 23 I HA 0.295 4.465 4.170 -0.001 0.000 0.286 23 I C -0.476 175.699 176.117 0.098 0.000 1.009 23 I CA -0.445 60.878 61.300 0.037 0.000 1.111 23 I CB 1.699 39.681 38.000 -0.031 0.000 1.262 23 I HN 0.533 nan 8.210 nan 0.000 0.443 24 L N 8.296 129.554 121.223 0.059 0.000 2.278 24 L HA 0.530 4.870 4.340 -0.001 0.000 0.287 24 L C -0.552 176.357 176.870 0.064 0.000 1.072 24 L CA 0.036 54.931 54.840 0.093 0.000 0.819 24 L CB 0.824 42.914 42.059 0.052 0.000 1.176 24 L HN 0.398 nan 8.230 nan 0.000 0.435 25 V N 4.467 124.456 119.914 0.125 0.000 2.398 25 V HA 0.331 4.451 4.120 -0.001 0.000 0.286 25 V C -0.554 175.546 176.094 0.009 0.000 1.026 25 V CA -0.687 61.623 62.300 0.016 0.000 0.868 25 V CB 1.586 33.427 31.823 0.030 0.000 0.982 25 V HN 0.750 nan 8.190 nan 0.000 0.443 26 D N 3.941 124.295 120.400 -0.077 0.000 2.373 26 D HA 0.380 5.020 4.640 -0.001 0.000 0.227 26 D C -0.875 175.444 176.300 0.032 0.000 1.091 26 D CA -0.232 53.775 54.000 0.012 0.000 0.840 26 D CB 0.560 41.342 40.800 -0.029 0.000 1.060 26 D HN 0.259 nan 8.370 nan 0.000 0.502 27 F N 5.301 125.346 119.950 0.158 0.000 2.404 27 F HA 0.416 4.949 4.527 0.011 0.000 0.358 27 F C 0.091 175.989 175.800 0.164 0.000 1.120 27 F CA -0.543 57.545 58.000 0.146 0.000 1.144 27 F CB 0.575 39.617 39.000 0.069 0.000 1.133 27 F HN 0.315 nan 8.300 nan 0.000 0.495 28 W N 2.629 123.948 121.300 0.032 0.000 3.047 28 W HA 0.892 5.551 4.660 -0.002 0.000 0.341 28 W C -2.006 174.407 176.519 -0.177 0.000 1.225 28 W CA -1.849 55.439 57.345 -0.096 0.000 1.150 28 W CB 1.321 30.722 29.460 -0.099 0.000 1.470 28 W HN 0.658 nan 8.180 nan 0.000 0.578 29 A N 0.876 123.386 122.820 -0.517 0.000 2.572 29 A HA 0.458 4.777 4.320 -0.001 0.000 0.295 29 A C 0.322 177.565 177.584 -0.568 0.000 1.072 29 A CA -0.163 51.319 52.037 -0.925 0.000 0.691 29 A CB 2.057 20.384 19.000 -1.122 0.000 1.291 29 A HN 0.709 nan 8.150 nan 0.000 0.404 30 E N 0.740 120.682 120.200 -0.430 0.000 2.077 30 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 30 E C 1.670 178.267 176.600 -0.005 0.000 0.989 30 E CA 2.626 59.023 56.400 -0.005 0.000 0.800 30 E CB -0.136 29.605 29.700 0.068 0.000 0.746 30 E HN 0.787 nan 8.360 nan 0.000 0.452 31 W N -0.063 121.262 121.300 0.042 0.000 2.468 31 W HA -0.004 4.659 4.660 0.004 0.000 0.262 31 W C 0.427 176.979 176.519 0.054 0.000 1.241 31 W CA 0.203 57.571 57.345 0.038 0.000 1.232 31 W CB -1.378 28.088 29.460 0.010 0.000 1.124 31 W HN 0.122 nan 8.180 nan 0.000 0.597 32 C N 4.066 123.132 119.300 -0.391 0.000 2.416 32 C HA 0.516 4.975 4.460 -0.001 0.000 0.355 32 C C 2.224 177.189 174.990 -0.042 0.000 1.211 32 C CA 0.367 59.208 59.018 -0.295 0.000 1.699 32 C CB -0.437 26.927 27.740 -0.627 0.000 2.310 32 C HN 0.468 nan 8.230 nan 0.000 0.539 33 G N 6.977 115.813 108.800 0.060 0.000 2.545 33 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 33 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 33 G C -0.326 174.590 174.900 0.028 0.000 1.218 33 G CA 1.252 46.385 45.100 0.056 0.000 0.787 33 G HN 0.706 nan 8.290 nan 0.000 0.571 34 P HA 0.038 nan 4.420 nan 0.000 0.230 34 P C 1.637 178.935 177.300 -0.003 0.000 1.158 34 P CA 0.526 63.632 63.100 0.009 0.000 0.769 34 P CB -0.231 31.476 31.700 0.012 0.000 0.807 35 C N 1.466 120.766 119.300 -0.000 0.000 2.429 35 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 35 C C 2.432 177.409 174.990 -0.022 0.000 1.262 35 C CA 1.351 60.380 59.018 0.018 0.000 1.733 35 C CB -1.203 26.586 27.740 0.081 0.000 2.010 35 C HN 0.379 nan 8.230 nan 0.000 0.483 36 K N 0.235 120.626 120.400 -0.015 0.000 2.444 36 K HA 0.118 4.438 4.320 -0.001 0.000 0.193 36 K C 1.689 178.255 176.600 -0.057 0.000 1.024 36 K CA 0.403 56.648 56.287 -0.069 0.000 1.077 36 K CB -0.296 32.184 32.500 -0.034 0.000 0.833 36 K HN 0.455 nan 8.250 nan 0.000 0.517 37 M N 1.175 120.755 119.600 -0.033 0.000 2.349 37 M HA 0.035 4.514 4.480 -0.001 0.000 0.266 37 M C 1.488 177.763 176.300 -0.042 0.000 1.076 37 M CA 1.363 56.646 55.300 -0.029 0.000 1.126 37 M CB 0.021 32.614 32.600 -0.013 0.000 1.392 37 M HN 0.153 nan 8.290 nan 0.000 0.440 38 I N -0.971 119.566 120.570 -0.055 0.000 3.226 38 I HA 0.030 4.199 4.170 -0.001 0.000 0.277 38 I C 2.438 178.498 176.117 -0.095 0.000 1.243 38 I CA 0.441 61.704 61.300 -0.063 0.000 1.459 38 I CB -0.797 37.167 38.000 -0.058 0.000 1.093 38 I HN 0.143 nan 8.210 nan 0.000 0.453 39 A N 2.508 125.245 122.820 -0.139 0.000 1.881 39 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 39 A C 0.225 177.729 177.584 -0.133 0.000 1.215 39 A CA 2.260 54.180 52.037 -0.195 0.000 0.648 39 A CB -2.109 16.732 19.000 -0.266 0.000 0.832 39 A HN 0.298 nan 8.150 nan 0.000 0.455 40 P HA -0.105 nan 4.420 nan 0.000 0.218 40 P C 1.166 178.439 177.300 -0.046 0.000 1.148 40 P CA 0.916 63.977 63.100 -0.064 0.000 0.822 40 P CB -0.133 31.539 31.700 -0.047 0.000 0.784 41 I N -1.359 119.185 120.570 -0.042 0.000 2.286 41 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 41 I C 2.195 178.300 176.117 -0.018 0.000 1.115 41 I CA 1.418 62.705 61.300 -0.021 0.000 1.392 41 I CB -0.889 37.101 38.000 -0.017 0.000 1.065 41 I HN -0.143 nan 8.210 nan 0.000 0.418 42 L N -0.261 120.935 121.223 -0.045 0.000 2.201 42 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 42 L C 1.982 178.833 176.870 -0.031 0.000 1.105 42 L CA 0.892 55.705 54.840 -0.045 0.000 0.775 42 L CB -0.696 41.314 42.059 -0.081 0.000 0.913 42 L HN 0.243 nan 8.230 nan 0.000 0.440 43 D N 0.346 120.722 120.400 -0.039 0.000 2.117 43 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 43 D C 2.068 178.369 176.300 0.001 0.000 0.987 43 D CA 1.232 55.216 54.000 -0.027 0.000 0.829 43 D CB -0.026 40.752 40.800 -0.036 0.000 0.961 43 D HN 0.432 nan 8.370 nan 0.000 0.460 44 E N -0.042 120.164 120.200 0.009 0.000 2.106 44 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 44 E C 2.029 178.676 176.600 0.079 0.000 0.984 44 E CA 0.418 56.837 56.400 0.033 0.000 0.806 44 E CB 0.054 29.771 29.700 0.030 0.000 0.750 44 E HN 0.191 nan 8.360 nan 0.000 0.458 45 I N 0.949 121.572 120.570 0.089 0.000 2.546 45 I HA -0.149 4.020 4.170 -0.001 0.000 0.255 45 I C 2.204 178.418 176.117 0.162 0.000 1.163 45 I CA 0.718 62.118 61.300 0.166 0.000 1.457 45 I CB -0.297 37.733 38.000 0.050 0.000 1.092 45 I HN 0.015 nan 8.210 nan 0.000 0.434 46 A N -0.178 122.686 122.820 0.074 0.000 1.930 46 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 46 A C 2.052 179.675 177.584 0.066 0.000 1.175 46 A CA 1.790 53.860 52.037 0.056 0.000 0.627 46 A CB -0.542 18.467 19.000 0.015 0.000 0.815 46 A HN 0.320 nan 8.150 nan 0.000 0.443 47 D N -0.160 120.273 120.400 0.055 0.000 2.077 47 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 47 D C 1.997 178.316 176.300 0.032 0.000 0.986 47 D CA 1.769 55.789 54.000 0.033 0.000 0.829 47 D CB -0.349 40.462 40.800 0.018 0.000 0.983 47 D HN 0.850 nan 8.370 nan 0.000 0.453 48 E N -1.115 119.115 120.200 0.050 0.000 2.478 48 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 48 E C 0.742 177.242 176.600 -0.166 0.000 1.045 48 E CA 0.479 56.849 56.400 -0.051 0.000 0.868 48 E CB -0.109 29.546 29.700 -0.074 0.000 0.885 48 E HN 0.318 nan 8.360 nan 0.000 0.505 49 Y N 1.095 121.391 120.300 -0.006 0.000 2.557 49 Y HA 0.226 4.773 4.550 -0.006 0.000 0.247 49 Y C 0.585 176.480 175.900 -0.008 0.000 1.164 49 Y CA -0.617 57.479 58.100 -0.006 0.000 1.218 49 Y CB 0.522 38.980 38.460 -0.003 0.000 1.210 49 Y HN 0.043 nan 8.280 nan 0.000 0.529 50 Q N 0.339 120.196 119.800 0.094 0.000 2.333 50 Q HA 0.211 4.551 4.340 -0.001 0.000 0.299 50 Q C 1.366 177.387 176.000 0.035 0.000 1.067 50 Q CA 1.494 57.329 55.803 0.053 0.000 0.943 50 Q CB 0.356 29.109 28.738 0.025 0.000 1.233 50 Q HN 0.702 nan 8.270 nan 0.000 0.401 51 G N 2.994 111.811 108.800 0.029 0.000 2.189 51 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.267 51 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.267 51 G C 0.723 175.640 174.900 0.028 0.000 0.975 51 G CA 0.754 45.866 45.100 0.019 0.000 0.644 51 G HN 0.676 nan 8.290 nan 0.000 0.537 52 K N -1.619 118.814 120.400 0.055 0.000 2.436 52 K HA 0.566 4.885 4.320 -0.001 0.000 0.198 52 K C -0.016 176.628 176.600 0.072 0.000 1.174 52 K CA 0.278 56.610 56.287 0.074 0.000 0.951 52 K CB 0.512 33.094 32.500 0.137 0.000 1.040 52 K HN 0.315 nan 8.250 nan 0.000 0.536 53 L N 0.012 121.279 121.223 0.074 0.000 2.556 53 L HA 0.311 4.650 4.340 -0.001 0.000 0.257 53 L C -1.752 175.138 176.870 0.033 0.000 0.955 53 L CA -0.196 54.673 54.840 0.048 0.000 0.850 53 L CB 2.350 44.438 42.059 0.048 0.000 1.398 53 L HN -0.161 nan 8.230 nan 0.000 0.412 54 T N 2.651 117.210 114.554 0.009 0.000 2.823 54 T HA 0.699 5.049 4.350 -0.001 0.000 0.279 54 T C -0.841 173.850 174.700 -0.014 0.000 0.998 54 T CA -0.461 61.636 62.100 -0.005 0.000 0.994 54 T CB 1.679 70.534 68.868 -0.022 0.000 0.960 54 T HN 0.355 nan 8.240 nan 0.000 0.448 55 V N 2.385 122.289 119.914 -0.017 0.000 2.427 55 V HA 0.813 4.932 4.120 -0.001 0.000 0.286 55 V C 0.210 176.277 176.094 -0.045 0.000 1.034 55 V CA -0.718 61.565 62.300 -0.028 0.000 0.893 55 V CB 1.017 32.824 31.823 -0.027 0.000 0.982 55 V HN 1.110 nan 8.190 nan 0.000 0.452 56 A N 4.950 127.735 122.820 -0.059 0.000 2.454 56 A HA 0.898 5.218 4.320 -0.001 0.000 0.302 56 A C -0.676 176.856 177.584 -0.087 0.000 1.079 56 A CA -0.851 51.137 52.037 -0.081 0.000 0.731 56 A CB 1.854 20.777 19.000 -0.128 0.000 1.299 56 A HN 0.731 nan 8.150 nan 0.000 0.413 57 K N 0.837 121.195 120.400 -0.069 0.000 2.422 57 K HA 0.578 4.897 4.320 -0.001 0.000 0.251 57 K C -1.991 174.615 176.600 0.011 0.000 0.933 57 K CA -0.675 55.607 56.287 -0.009 0.000 0.798 57 K CB 2.253 34.765 32.500 0.019 0.000 1.238 57 K HN 0.478 nan 8.250 nan 0.000 0.428 58 L N 3.746 125.002 121.223 0.055 0.000 2.406 58 L HA 0.321 4.661 4.340 -0.001 0.000 0.270 58 L C -1.077 175.747 176.870 -0.077 0.000 0.982 58 L CA -0.423 54.375 54.840 -0.069 0.000 0.843 58 L CB 1.425 43.278 42.059 -0.343 0.000 1.225 58 L HN 0.737 nan 8.230 nan 0.000 0.412 59 N N 4.429 123.008 118.700 -0.202 0.000 2.475 59 N HA 0.068 4.807 4.740 -0.001 0.000 0.267 59 N C 1.212 176.526 175.510 -0.328 0.000 1.169 59 N CA -0.041 52.612 53.050 -0.660 0.000 0.947 59 N CB 1.211 39.355 38.487 -0.572 0.000 1.061 59 N HN 0.792 nan 8.380 nan 0.000 0.466 60 I N 1.109 121.491 120.570 -0.313 0.000 2.400 60 I HA -0.022 4.148 4.170 -0.001 0.000 0.248 60 I C 1.007 177.095 176.117 -0.049 0.000 1.109 60 I CA 0.634 61.885 61.300 -0.082 0.000 1.425 60 I CB -0.093 37.920 38.000 0.021 0.000 1.094 60 I HN 0.224 nan 8.210 nan 0.000 0.425 61 D N 1.670 122.031 120.400 -0.064 0.000 2.133 61 D HA -0.242 4.398 4.640 -0.001 0.000 0.195 61 D C 2.218 178.503 176.300 -0.024 0.000 0.997 61 D CA 1.848 55.852 54.000 0.007 0.000 0.840 61 D CB -0.351 40.469 40.800 0.033 0.000 0.947 61 D HN 0.650 nan 8.370 nan 0.000 0.452 62 Q N -0.298 119.460 119.800 -0.070 0.000 2.302 62 Q HA 0.091 4.431 4.340 -0.001 0.000 0.202 62 Q C 0.176 176.162 176.000 -0.023 0.000 0.936 62 Q CA 0.436 56.217 55.803 -0.036 0.000 0.886 62 Q CB 0.388 29.107 28.738 -0.031 0.000 0.986 62 Q HN 0.215 nan 8.270 nan 0.000 0.487 63 N N 1.568 120.245 118.700 -0.038 0.000 2.776 63 N HA 0.149 4.889 4.740 -0.001 0.000 0.245 63 N C -2.340 173.166 175.510 -0.007 0.000 1.121 63 N CA -0.973 52.065 53.050 -0.020 0.000 0.852 63 N CB 1.551 40.021 38.487 -0.029 0.000 1.142 63 N HN 0.075 nan 8.380 nan 0.000 0.514 64 P HA 0.068 nan 4.420 nan 0.000 0.245 64 P C 1.142 178.439 177.300 -0.005 0.000 1.206 64 P CA 0.533 63.636 63.100 0.004 0.000 0.781 64 P CB 0.436 32.138 31.700 0.002 0.000 0.994 65 G N -0.643 108.148 108.800 -0.015 0.000 2.887 65 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.211 65 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.211 65 G C 1.121 175.988 174.900 -0.055 0.000 1.152 65 G CA 0.488 45.570 45.100 -0.031 0.000 0.769 65 G HN 0.167 nan 8.290 nan 0.000 0.541 66 T N 1.308 115.827 114.554 -0.059 0.000 2.866 66 T HA 0.209 4.558 4.350 -0.001 0.000 0.250 66 T C 2.859 177.554 174.700 -0.008 0.000 1.033 66 T CA 0.924 62.958 62.100 -0.110 0.000 1.145 66 T CB -0.277 68.387 68.868 -0.341 0.000 0.866 66 T HN 0.250 nan 8.240 nan 0.000 0.434 67 A N 2.571 125.406 122.820 0.025 0.000 1.927 67 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 67 A C 0.073 177.594 177.584 -0.104 0.000 1.185 67 A CA 1.679 53.632 52.037 -0.141 0.000 0.639 67 A CB -1.752 17.164 19.000 -0.139 0.000 0.820 67 A HN 0.380 nan 8.150 nan 0.000 0.451 68 P HA -0.150 nan 4.420 nan 0.000 0.216 68 P C 1.007 178.236 177.300 -0.118 0.000 1.150 68 P CA 1.422 64.475 63.100 -0.079 0.000 0.837 68 P CB -0.110 31.553 31.700 -0.063 0.000 0.786 69 K N -1.843 118.452 120.400 -0.176 0.000 2.360 69 K HA -0.133 4.187 4.320 -0.001 0.000 0.201 69 K C 0.788 177.051 176.600 -0.563 0.000 1.046 69 K CA 1.196 57.265 56.287 -0.363 0.000 0.940 69 K CB -0.353 31.863 32.500 -0.475 0.000 0.748 69 K HN 0.331 nan 8.250 nan 0.000 0.465 70 Y N -0.438 119.815 120.300 -0.078 0.000 2.584 70 Y HA 0.222 4.772 4.550 0.001 0.000 0.254 70 Y C 1.080 176.922 175.900 -0.097 0.000 1.177 70 Y CA -0.235 57.823 58.100 -0.070 0.000 1.216 70 Y CB 0.867 39.285 38.460 -0.071 0.000 1.172 70 Y HN 0.098 nan 8.280 nan 0.000 0.529 71 G N 1.654 110.440 108.800 -0.024 0.000 2.341 71 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.292 71 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.292 71 G C 0.044 174.919 174.900 -0.041 0.000 1.021 71 G CA 0.092 45.172 45.100 -0.033 0.000 0.905 71 G HN 0.426 nan 8.290 nan 0.000 0.508 72 I N 0.036 120.556 120.570 -0.083 0.000 2.494 72 I HA 0.159 4.329 4.170 -0.001 0.000 0.289 72 I C 1.570 177.642 176.117 -0.076 0.000 1.106 72 I CA -0.503 60.720 61.300 -0.128 0.000 1.369 72 I CB 0.699 38.516 38.000 -0.305 0.000 1.410 72 I HN 0.019 nan 8.210 nan 0.000 0.523 73 R N 4.428 124.903 120.500 -0.042 0.000 2.312 73 R HA 0.343 4.683 4.340 -0.001 0.000 0.205 73 R C 0.474 176.782 176.300 0.013 0.000 0.904 73 R CA -0.189 55.903 56.100 -0.013 0.000 1.052 73 R CB 0.580 30.875 30.300 -0.010 0.000 1.014 73 R HN 0.742 nan 8.270 nan 0.000 0.503 74 G N 0.369 109.176 108.800 0.012 0.000 2.684 74 G HA2 0.590 4.550 3.960 -0.001 0.000 0.290 74 G HA3 0.590 4.550 3.960 -0.001 0.000 0.290 74 G C -1.015 173.908 174.900 0.038 0.000 1.425 74 G CA -0.677 44.452 45.100 0.049 0.000 0.822 74 G HN 0.066 nan 8.290 nan 0.000 0.482 75 I N -1.697 118.908 120.570 0.058 0.000 2.892 75 I HA 0.740 4.910 4.170 -0.001 0.000 0.306 75 I C -2.459 173.669 176.117 0.019 0.000 1.078 75 I CA -2.812 58.508 61.300 0.033 0.000 1.032 75 I CB 2.542 40.540 38.000 -0.004 0.000 1.229 75 I HN 0.269 nan 8.210 nan 0.000 0.435 76 P HA 0.229 nan 4.420 nan 0.000 0.271 76 P C -0.762 176.565 177.300 0.045 0.000 1.218 76 P CA 0.084 63.213 63.100 0.048 0.000 0.780 76 P CB 0.985 32.702 31.700 0.029 0.000 0.901 77 T N 2.914 117.532 114.554 0.106 0.000 2.937 77 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 77 T C -0.229 174.586 174.700 0.192 0.000 0.991 77 T CA -0.433 61.718 62.100 0.085 0.000 0.990 77 T CB 0.543 69.423 68.868 0.020 0.000 0.991 77 T HN 0.203 nan 8.240 nan 0.000 0.440 78 L N 4.063 125.324 121.223 0.062 0.000 2.265 78 L HA 0.547 4.887 4.340 -0.001 0.000 0.289 78 L C -0.960 175.973 176.870 0.105 0.000 1.033 78 L CA -0.957 53.926 54.840 0.072 0.000 0.814 78 L CB 1.046 43.040 42.059 -0.108 0.000 1.203 78 L HN 0.320 nan 8.230 nan 0.000 0.423 79 L N 4.398 125.771 121.223 0.250 0.000 2.307 79 L HA 0.469 4.808 4.340 -0.001 0.000 0.284 79 L C -0.474 176.529 176.870 0.222 0.000 1.023 79 L CA -0.249 54.706 54.840 0.193 0.000 0.810 79 L CB 1.762 43.993 42.059 0.286 0.000 1.231 79 L HN 0.371 nan 8.230 nan 0.000 0.423 80 L N 4.066 125.362 121.223 0.122 0.000 2.265 80 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 80 L C -1.147 175.690 176.870 -0.056 0.000 1.033 80 L CA 0.288 55.196 54.840 0.114 0.000 0.814 80 L CB 0.403 42.515 42.059 0.088 0.000 1.203 80 L HN 0.293 nan 8.230 nan 0.000 0.423 81 F N 4.620 124.574 119.950 0.007 0.000 2.422 81 F HA 0.620 5.149 4.527 0.005 0.000 0.333 81 F C -0.006 175.784 175.800 -0.017 0.000 1.095 81 F CA -0.343 57.653 58.000 -0.008 0.000 1.038 81 F CB 1.603 40.582 39.000 -0.035 0.000 1.156 81 F HN 0.435 nan 8.300 nan 0.000 0.483 82 K N 1.482 121.973 120.400 0.153 0.000 2.535 82 K HA 0.414 4.733 4.320 -0.001 0.000 0.251 82 K C -0.899 175.759 176.600 0.098 0.000 0.942 82 K CA -1.058 55.288 56.287 0.099 0.000 0.798 82 K CB 1.417 33.942 32.500 0.041 0.000 1.267 82 K HN 0.528 nan 8.250 nan 0.000 0.434 83 N N 1.398 120.146 118.700 0.080 0.000 2.721 83 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 83 N C 0.728 176.301 175.510 0.105 0.000 1.072 83 N CA 1.698 54.790 53.050 0.070 0.000 0.710 83 N CB -1.361 37.156 38.487 0.049 0.000 0.993 83 N HN 1.269 nan 8.380 nan 0.000 0.547 84 G N -1.032 107.861 108.800 0.156 0.000 2.168 84 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.263 84 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.263 84 G C -0.194 174.895 174.900 0.315 0.000 0.977 84 G CA 0.817 46.046 45.100 0.215 0.000 0.659 84 G HN 0.617 nan 8.290 nan 0.000 0.533 85 E N -0.395 119.955 120.200 0.250 0.000 2.238 85 E HA 0.514 4.864 4.350 -0.001 0.000 0.267 85 E C 0.036 176.627 176.600 -0.015 0.000 0.887 85 E CA -0.846 55.647 56.400 0.155 0.000 0.769 85 E CB 2.200 31.953 29.700 0.088 0.000 1.187 85 E HN 0.062 nan 8.360 nan 0.000 0.416 86 V N 3.209 122.995 119.914 -0.213 0.000 2.521 86 V HA 0.077 4.197 4.120 -0.001 0.000 0.286 86 V C 0.925 176.885 176.094 -0.224 0.000 1.034 86 V CA 0.651 62.642 62.300 -0.514 0.000 1.045 86 V CB 0.936 32.446 31.823 -0.522 0.000 0.974 86 V HN 0.887 nan 8.190 nan 0.000 0.480 87 A N 4.123 126.826 122.820 -0.195 0.000 1.924 87 A HA 0.748 5.067 4.320 -0.001 0.000 0.211 87 A C 0.964 178.507 177.584 -0.069 0.000 1.198 87 A CA 0.919 52.898 52.037 -0.097 0.000 0.657 87 A CB 0.148 19.099 19.000 -0.080 0.000 0.852 87 A HN 1.244 nan 8.150 nan 0.000 0.454 88 A N -1.597 121.192 122.820 -0.051 0.000 2.610 88 A HA 0.654 4.974 4.320 -0.001 0.000 0.291 88 A C -0.449 177.225 177.584 0.149 0.000 1.086 88 A CA 0.218 52.292 52.037 0.062 0.000 0.677 88 A CB 0.547 19.587 19.000 0.067 0.000 1.278 88 A HN 1.058 nan 8.150 nan 0.000 0.414 89 T N -1.033 113.631 114.554 0.183 0.000 2.900 89 T HA 0.761 5.111 4.350 -0.001 0.000 0.303 89 T C -1.078 173.589 174.700 -0.056 0.000 1.142 89 T CA -0.686 61.460 62.100 0.076 0.000 1.007 89 T CB 1.899 70.764 68.868 -0.004 0.000 1.156 89 T HN 0.797 nan 8.240 nan 0.000 0.490 90 K N 2.197 122.416 120.400 -0.301 0.000 2.541 90 K HA 0.638 4.958 4.320 -0.001 0.000 0.250 90 K C -1.531 174.936 176.600 -0.222 0.000 0.950 90 K CA -0.763 55.298 56.287 -0.377 0.000 0.805 90 K CB 2.161 34.172 32.500 -0.816 0.000 1.166 90 K HN 0.606 nan 8.250 nan 0.000 0.430 91 V N 2.745 122.581 119.914 -0.130 0.000 2.547 91 V HA 0.753 4.873 4.120 -0.001 0.000 0.299 91 V C 0.460 176.516 176.094 -0.063 0.000 1.040 91 V CA 0.275 62.530 62.300 -0.074 0.000 0.913 91 V CB 1.083 32.879 31.823 -0.045 0.000 0.992 91 V HN 1.091 nan 8.190 nan 0.000 0.449 92 G N 2.968 111.745 108.800 -0.039 0.000 2.712 92 G HA2 0.308 4.268 3.960 -0.001 0.000 0.683 92 G HA3 0.308 4.268 3.960 -0.001 0.000 0.683 92 G C -0.115 174.765 174.900 -0.033 0.000 1.320 92 G CA -0.304 44.782 45.100 -0.025 0.000 0.847 92 G HN 1.593 nan 8.290 nan 0.000 0.553 93 A N -0.387 122.422 122.820 -0.018 0.000 2.466 93 A HA 0.801 5.121 4.320 -0.001 0.000 0.238 93 A C 0.642 178.208 177.584 -0.031 0.000 1.074 93 A CA 1.108 53.133 52.037 -0.020 0.000 0.774 93 A CB 0.160 19.157 19.000 -0.005 0.000 1.015 93 A HN 2.408 nan 8.150 nan 0.000 0.498 94 L N -0.551 120.653 121.223 -0.033 0.000 2.653 94 L HA 0.730 5.070 4.340 -0.001 0.000 0.257 94 L C -0.286 176.571 176.870 -0.021 0.000 0.969 94 L CA -0.625 54.195 54.840 -0.033 0.000 0.869 94 L CB 1.579 43.601 42.059 -0.061 0.000 1.439 94 L HN 0.792 nan 8.230 nan 0.000 0.414 95 S N 0.387 116.081 115.700 -0.009 0.000 2.707 95 S HA 0.341 4.811 4.470 -0.001 0.000 0.276 95 S C 0.751 175.355 174.600 0.008 0.000 1.179 95 S CA -0.067 58.133 58.200 -0.000 0.000 0.992 95 S CB 1.729 64.933 63.200 0.006 0.000 1.030 95 S HN 0.970 nan 8.310 nan 0.000 0.554 96 K N 0.482 120.891 120.400 0.015 0.000 2.026 96 K HA -0.081 4.238 4.320 -0.001 0.000 0.208 96 K C 2.136 178.764 176.600 0.046 0.000 1.048 96 K CA 1.563 57.868 56.287 0.030 0.000 0.929 96 K CB -1.349 31.170 32.500 0.031 0.000 0.713 96 K HN 0.801 nan 8.250 nan 0.000 0.439 97 G N 0.792 109.616 108.800 0.039 0.000 2.469 97 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.219 97 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.219 97 G C 1.351 176.284 174.900 0.054 0.000 1.150 97 G CA 1.008 46.136 45.100 0.046 0.000 0.763 97 G HN 0.467 nan 8.290 nan 0.000 0.561 98 Q N -0.854 118.972 119.800 0.043 0.000 2.083 98 Q HA 0.065 4.405 4.340 -0.001 0.000 0.198 98 Q C 2.489 178.537 176.000 0.079 0.000 0.969 98 Q CA 0.763 56.595 55.803 0.048 0.000 0.838 98 Q CB -0.248 28.501 28.738 0.017 0.000 0.900 98 Q HN 0.395 nan 8.270 nan 0.000 0.436 99 L N 1.446 122.705 121.223 0.060 0.000 2.046 99 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 99 L C 1.788 178.740 176.870 0.137 0.000 1.077 99 L CA 1.862 56.759 54.840 0.095 0.000 0.747 99 L CB -0.320 41.761 42.059 0.035 0.000 0.896 99 L HN 0.008 nan 8.230 nan 0.000 0.432 100 K N -1.306 119.159 120.400 0.109 0.000 2.026 100 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 100 K C 2.331 179.007 176.600 0.126 0.000 1.048 100 K CA 1.698 58.068 56.287 0.138 0.000 0.929 100 K CB -0.757 31.843 32.500 0.166 0.000 0.713 100 K HN 0.581 nan 8.250 nan 0.000 0.439 101 C N 0.898 120.267 119.300 0.114 0.000 2.425 101 C HA -0.110 4.350 4.460 -0.001 0.000 0.277 101 C C 2.446 177.497 174.990 0.101 0.000 1.280 101 C CA 0.296 59.371 59.018 0.094 0.000 1.744 101 C CB -1.163 26.625 27.740 0.081 0.000 1.989 101 C HN 0.492 nan 8.230 nan 0.000 0.491 102 F N 1.738 121.682 119.950 -0.011 0.000 2.065 102 F HA -0.090 4.435 4.527 -0.004 0.000 0.298 102 F C 1.980 177.754 175.800 -0.043 0.000 1.112 102 F CA 2.128 60.111 58.000 -0.027 0.000 1.212 102 F CB -0.612 38.366 39.000 -0.037 0.000 0.975 102 F HN 0.209 nan 8.300 nan 0.000 0.476 103 L N -0.136 120.963 121.223 -0.207 0.000 2.005 103 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 103 L C 2.300 179.055 176.870 -0.192 0.000 1.072 103 L CA 1.472 56.100 54.840 -0.353 0.000 0.744 103 L CB -1.022 40.785 42.059 -0.420 0.000 0.895 103 L HN 0.075 nan 8.230 nan 0.000 0.433 104 D N -0.037 120.347 120.400 -0.028 0.000 2.133 104 D HA -0.220 4.420 4.640 -0.001 0.000 0.192 104 D C 2.234 178.513 176.300 -0.036 0.000 1.001 104 D CA 1.563 55.582 54.000 0.032 0.000 0.844 104 D CB -0.613 40.229 40.800 0.070 0.000 0.944 104 D HN 0.367 nan 8.370 nan 0.000 0.447 105 C N 0.659 119.915 119.300 -0.073 0.000 2.411 105 C HA -0.057 4.403 4.460 -0.001 0.000 0.279 105 C C 2.112 177.030 174.990 -0.120 0.000 1.288 105 C CA 0.389 59.358 59.018 -0.080 0.000 1.764 105 C CB -0.883 26.814 27.740 -0.071 0.000 1.974 105 C HN 0.346 nan 8.230 nan 0.000 0.498 106 N N 0.216 118.793 118.700 -0.205 0.000 2.254 106 N HA 0.194 4.934 4.740 -0.001 0.000 0.190 106 N C -0.029 175.391 175.510 -0.150 0.000 1.107 106 N CA 0.423 53.338 53.050 -0.225 0.000 0.869 106 N CB 0.453 38.689 38.487 -0.417 0.000 0.983 106 N HN 0.512 nan 8.380 nan 0.000 0.487 107 L N 0.000 121.160 121.223 -0.105 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 107 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502