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 1ue5_1_B DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPRIYDR QTXEWKDGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSXXXXX XXXRTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 4 D N 1.510 121.906 120.400 -0.005 0.000 2.357 4 D HA 0.348 4.988 4.640 0.000 0.000 0.242 4 D C -0.223 176.077 176.300 -0.001 0.000 1.153 4 D CA 0.629 54.626 54.000 -0.004 0.000 0.918 4 D CB 1.098 41.895 40.800 -0.005 0.000 1.181 4 D HN -0.060 nan 8.370 nan 0.000 0.435 5 T N 0.893 115.447 114.554 0.000 0.000 2.738 5 T HA 0.328 4.679 4.350 0.000 0.000 0.298 5 T C 0.347 175.050 174.700 0.004 0.000 0.962 5 T CA -0.640 61.461 62.100 0.002 0.000 0.972 5 T CB 0.502 69.372 68.868 0.002 0.000 0.928 5 T HN 0.351 nan 8.240 nan 0.000 0.474 6 T N 1.857 116.414 114.554 0.005 0.000 2.875 6 T HA 0.785 5.135 4.350 0.000 0.000 0.284 6 T C -0.054 174.651 174.700 0.008 0.000 0.995 6 T CA -0.944 61.160 62.100 0.007 0.000 1.060 6 T CB 0.756 69.628 68.868 0.007 0.000 0.967 6 T HN 0.675 nan 8.240 nan 0.000 0.476 7 I N -1.153 119.424 120.570 0.011 0.000 2.994 7 I HA 0.757 4.928 4.170 0.000 0.000 0.306 7 I C -1.280 174.846 176.117 0.015 0.000 1.195 7 I CA -0.912 60.395 61.300 0.011 0.000 1.001 7 I CB 2.622 40.629 38.000 0.011 0.000 1.244 7 I HN 0.575 nan 8.210 nan 0.000 0.437 8 T N 6.071 120.633 114.554 0.013 0.000 2.812 8 T HA 0.627 4.978 4.350 0.000 0.000 0.282 8 T C -0.732 173.977 174.700 0.014 0.000 0.990 8 T CA -0.330 61.779 62.100 0.015 0.000 0.960 8 T CB 1.324 70.198 68.868 0.011 0.000 0.948 8 T HN 0.607 nan 8.240 nan 0.000 0.438 9 I N 3.053 123.635 120.570 0.019 0.000 2.582 9 I HA 0.710 4.880 4.170 0.000 0.000 0.292 9 I C -1.410 174.717 176.117 0.015 0.000 1.066 9 I CA -0.918 60.392 61.300 0.015 0.000 1.053 9 I CB 1.455 39.465 38.000 0.018 0.000 1.241 9 I HN 0.338 nan 8.210 nan 0.000 0.421 10 V N 6.545 126.461 119.914 0.004 0.000 2.581 10 V HA 1.001 5.121 4.120 0.000 0.000 0.303 10 V C 0.338 176.428 176.094 -0.008 0.000 1.041 10 V CA 0.048 62.349 62.300 0.001 0.000 0.907 10 V CB 1.215 33.036 31.823 -0.004 0.000 0.994 10 V HN 1.041 nan 8.190 nan 0.000 0.442 11 G N 3.774 112.570 108.800 -0.007 0.000 2.317 11 G HA2 0.309 4.269 3.960 0.000 0.000 0.293 11 G HA3 0.309 4.269 3.960 0.000 0.000 0.293 11 G C -1.847 173.040 174.900 -0.021 0.000 1.287 11 G CA -0.904 44.178 45.100 -0.028 0.000 0.850 11 G HN 0.623 nan 8.290 nan 0.000 0.515 12 N N -0.905 117.767 118.700 -0.046 0.000 2.443 12 N HA 0.645 5.385 4.740 0.000 0.000 0.293 12 N C -0.321 175.172 175.510 -0.028 0.000 1.159 12 N CA -0.722 52.309 53.050 -0.032 0.000 0.904 12 N CB 1.946 40.415 38.487 -0.031 0.000 1.214 12 N HN 0.436 nan 8.380 nan 0.000 0.513 13 L N 1.384 122.597 121.223 -0.017 0.000 2.369 13 L HA 0.121 4.461 4.340 0.000 0.000 0.279 13 L C 1.088 177.975 176.870 0.027 0.000 1.108 13 L CA -0.058 54.788 54.840 0.011 0.000 0.852 13 L CB 0.386 42.420 42.059 -0.041 0.000 1.169 13 L HN 0.749 nan 8.230 nan 0.000 0.452 14 T N 2.394 116.987 114.554 0.065 0.000 2.869 14 T HA -0.029 4.321 4.350 0.000 0.000 0.270 14 T C 0.607 175.351 174.700 0.073 0.000 1.082 14 T CA 1.327 63.481 62.100 0.090 0.000 1.123 14 T CB -0.037 68.925 68.868 0.157 0.000 0.856 14 T HN 0.799 nan 8.240 nan 0.000 0.499 15 A N -0.021 122.834 122.820 0.059 0.000 2.489 15 A HA 0.438 4.758 4.320 0.000 0.000 0.293 15 A C -1.732 175.867 177.584 0.025 0.000 1.004 15 A CA -1.043 51.016 52.037 0.038 0.000 0.626 15 A CB 0.128 19.155 19.000 0.044 0.000 1.345 15 A HN 0.053 nan 8.150 nan 0.000 0.447 16 D N 1.453 121.857 120.400 0.007 0.000 2.601 16 D HA 0.273 4.913 4.640 0.000 0.000 0.229 16 D C -2.197 174.106 176.300 0.004 0.000 1.140 16 D CA 0.658 54.653 54.000 -0.010 0.000 0.862 16 D CB 0.050 40.844 40.800 -0.010 0.000 1.192 16 D HN 0.233 nan 8.370 nan 0.000 0.480 17 P HA 0.061 nan 4.420 nan 0.000 0.268 17 P C -0.513 176.797 177.300 0.016 0.000 1.205 17 P CA 0.069 63.179 63.100 0.017 0.000 0.771 17 P CB 0.541 32.193 31.700 -0.081 0.000 0.858 18 E N 1.860 122.083 120.200 0.038 0.000 2.081 18 E HA 0.284 4.634 4.350 0.000 0.000 0.281 18 E C -0.683 175.871 176.600 -0.077 0.000 0.986 18 E CA -0.719 55.670 56.400 -0.019 0.000 0.796 18 E CB 0.629 30.316 29.700 -0.021 0.000 1.085 18 E HN 0.266 nan 8.360 nan 0.000 0.398 19 L N 4.345 125.502 121.223 -0.111 0.000 2.282 19 L HA 0.417 4.757 4.340 0.000 0.000 0.288 19 L C -0.711 175.983 176.870 -0.295 0.000 1.033 19 L CA -0.154 54.553 54.840 -0.222 0.000 0.807 19 L CB 0.420 42.355 42.059 -0.206 0.000 1.209 19 L HN 0.389 nan 8.230 nan 0.000 0.423 20 R N 3.835 124.060 120.500 -0.459 0.000 2.831 20 R HA 0.557 4.897 4.340 0.000 0.000 0.266 20 R C -1.710 174.177 176.300 -0.687 0.000 1.051 20 R CA -0.675 55.180 56.100 -0.408 0.000 0.943 20 R CB 1.399 31.582 30.300 -0.195 0.000 1.228 20 R HN 0.488 nan 8.270 nan 0.000 0.467 21 F N 0.101 120.019 119.950 -0.054 0.000 2.536 21 F HA 0.253 4.781 4.527 0.000 0.000 0.322 21 F C 0.962 176.752 175.800 -0.016 0.000 1.144 21 F CA -0.750 57.230 58.000 -0.034 0.000 0.924 21 F CB 1.870 40.866 39.000 -0.007 0.000 1.181 21 F HN 0.496 nan 8.300 nan 0.000 0.438 22 T N 0.039 114.684 114.554 0.151 0.000 2.724 22 T HA 0.061 4.412 4.350 0.000 0.000 0.324 22 T C -1.391 173.396 174.700 0.145 0.000 1.071 22 T CA -1.021 61.161 62.100 0.136 0.000 1.061 22 T CB 0.606 69.595 68.868 0.201 0.000 0.990 22 T HN 0.469 nan 8.240 nan 0.000 0.543 23 P HA -0.080 nan 4.420 nan 0.000 0.225 23 P C 1.540 178.888 177.300 0.080 0.000 1.148 23 P CA 1.114 64.264 63.100 0.084 0.000 0.779 23 P CB -0.156 31.583 31.700 0.065 0.000 0.780 24 S N -1.553 114.208 115.700 0.102 0.000 2.446 24 S HA 0.227 4.697 4.470 0.000 0.000 0.225 24 S C 1.799 176.455 174.600 0.093 0.000 1.016 24 S CA 1.030 59.284 58.200 0.090 0.000 0.943 24 S CB -0.755 62.505 63.200 0.100 0.000 0.786 24 S HN 0.317 nan 8.310 nan 0.000 0.508 25 G N 0.815 109.695 108.800 0.133 0.000 2.480 25 G HA2 0.069 4.030 3.960 0.000 0.000 0.193 25 G HA3 0.069 4.030 3.960 0.000 0.000 0.193 25 G C 0.261 175.317 174.900 0.260 0.000 1.004 25 G CA -0.221 44.959 45.100 0.133 0.000 0.696 25 G HN 1.122 nan 8.290 nan 0.000 0.478 26 A N 0.849 123.823 122.820 0.257 0.000 2.540 26 A HA 0.670 4.990 4.320 0.000 0.000 0.239 26 A C 1.004 178.759 177.584 0.285 0.000 1.061 26 A CA 1.318 53.534 52.037 0.298 0.000 0.758 26 A CB 0.195 19.413 19.000 0.363 0.000 0.991 26 A HN 2.081 nan 8.150 nan 0.000 0.502 27 A N 1.881 124.825 122.820 0.205 0.000 2.322 27 A HA 0.614 4.934 4.320 0.000 0.000 0.269 27 A C -0.249 177.171 177.584 -0.274 0.000 1.094 27 A CA -0.290 51.666 52.037 -0.134 0.000 0.807 27 A CB 0.498 19.441 19.000 -0.095 0.000 1.047 27 A HN 1.430 nan 8.150 nan 0.000 0.487 28 V N 0.475 120.081 119.914 -0.513 0.000 2.711 28 V HA 0.641 4.761 4.120 0.000 0.000 0.304 28 V C -0.074 175.743 176.094 -0.461 0.000 1.097 28 V CA -0.225 61.672 62.300 -0.672 0.000 0.906 28 V CB 1.476 32.738 31.823 -0.935 0.000 1.015 28 V HN 1.361 nan 8.190 nan 0.000 0.427 29 A N 3.809 126.432 122.820 -0.327 0.000 2.318 29 A HA 0.886 5.206 4.320 0.000 0.000 0.317 29 A C -0.597 176.951 177.584 -0.061 0.000 1.159 29 A CA -0.566 51.396 52.037 -0.124 0.000 0.799 29 A CB 0.784 19.793 19.000 0.015 0.000 1.194 29 A HN 0.848 nan 8.150 nan 0.000 0.479 30 N N 0.895 119.571 118.700 -0.040 0.000 2.362 30 N HA 0.830 5.571 4.740 0.000 0.000 0.298 30 N C -0.877 174.684 175.510 0.085 0.000 1.048 30 N CA -0.182 52.809 53.050 -0.097 0.000 0.858 30 N CB 1.662 40.074 38.487 -0.125 0.000 1.218 30 N HN 0.635 nan 8.380 nan 0.000 0.488 31 F N -2.174 117.749 119.950 -0.045 0.000 2.773 31 F HA 0.676 5.203 4.527 0.000 0.000 0.314 31 F C -0.833 174.966 175.800 -0.003 0.000 1.160 31 F CA -1.044 56.942 58.000 -0.024 0.000 0.920 31 F CB 1.398 40.381 39.000 -0.028 0.000 1.323 31 F HN 0.244 nan 8.300 nan 0.000 0.457 32 T N 1.195 115.874 114.554 0.209 0.000 2.861 32 T HA 0.702 5.052 4.350 0.000 0.000 0.287 32 T C -1.780 173.025 174.700 0.175 0.000 1.003 32 T CA -0.500 61.672 62.100 0.120 0.000 0.977 32 T CB 1.409 70.350 68.868 0.123 0.000 0.996 32 T HN 0.734 nan 8.240 nan 0.000 0.448 33 V N 4.122 124.102 119.914 0.109 0.000 2.427 33 V HA 0.757 4.877 4.120 0.000 0.000 0.286 33 V C 0.525 176.535 176.094 -0.140 0.000 1.034 33 V CA -0.897 61.427 62.300 0.040 0.000 0.893 33 V CB 1.186 33.058 31.823 0.081 0.000 0.982 33 V HN 1.118 nan 8.190 nan 0.000 0.452 34 A N 3.575 126.221 122.820 -0.289 0.000 2.280 34 A HA 0.632 4.952 4.320 0.000 0.000 0.320 34 A C 0.172 177.543 177.584 -0.354 0.000 1.366 34 A CA -0.242 51.402 52.037 -0.655 0.000 0.938 34 A CB 0.790 19.235 19.000 -0.925 0.000 1.157 34 A HN 0.725 nan 8.150 nan 0.000 0.536 35 S N 2.234 117.774 115.700 -0.268 0.000 2.438 35 S HA 0.547 5.017 4.470 0.000 0.000 0.293 35 S C -0.047 174.489 174.600 -0.106 0.000 1.141 35 S CA -0.221 57.902 58.200 -0.128 0.000 1.080 35 S CB 0.193 63.354 63.200 -0.066 0.000 0.978 35 S HN 0.656 nan 8.310 nan 0.000 0.479 36 T N 7.449 121.962 114.554 -0.067 0.000 2.788 36 T HA 0.455 4.805 4.350 0.000 0.000 0.296 36 T C -2.290 172.408 174.700 -0.004 0.000 1.009 36 T CA -0.892 61.190 62.100 -0.031 0.000 0.949 36 T CB 1.228 70.080 68.868 -0.026 0.000 0.946 36 T HN 0.466 nan 8.240 nan 0.000 0.453 37 P HA 0.247 nan 4.420 nan 0.000 0.273 37 P C -0.285 177.023 177.300 0.015 0.000 1.258 37 P CA -0.648 62.459 63.100 0.011 0.000 0.802 37 P CB 0.491 32.200 31.700 0.016 0.000 1.040 38 R N -0.022 120.486 120.500 0.015 0.000 2.589 38 R HA 0.844 5.184 4.340 0.000 0.000 0.293 38 R C -0.724 175.584 176.300 0.014 0.000 0.963 38 R CA -0.679 55.430 56.100 0.015 0.000 0.905 38 R CB 1.136 31.444 30.300 0.014 0.000 1.144 38 R HN 0.299 nan 8.270 nan 0.000 0.459 39 I N 0.994 121.572 120.570 0.014 0.000 2.827 39 I HA 0.571 4.741 4.170 0.000 0.000 0.298 39 I C -0.684 175.440 176.117 0.011 0.000 1.235 39 I CA -0.654 60.653 61.300 0.012 0.000 1.021 39 I CB 2.091 40.099 38.000 0.013 0.000 1.259 39 I HN 0.863 nan 8.210 nan 0.000 0.427 40 Y N 1.108 121.414 120.300 0.010 0.000 3.168 40 Y HA 0.701 5.251 4.550 0.000 0.000 0.291 40 Y C 0.106 176.011 175.900 0.008 0.000 1.801 40 Y CA 0.251 58.356 58.100 0.009 0.000 1.060 40 Y CB 0.698 39.163 38.460 0.009 0.000 1.539 40 Y HN 0.657 nan 8.280 nan 0.000 0.500 41 D N -2.518 117.886 120.400 0.007 0.000 2.107 41 D HA 0.539 5.179 4.640 0.000 0.000 0.636 41 D C 0.885 177.189 176.300 0.006 0.000 0.811 41 D CA 1.290 55.294 54.000 0.006 0.000 1.172 41 D CB -0.874 39.930 40.800 0.006 0.000 1.419 41 D HN 2.482 nan 8.370 nan 0.000 0.409 42 R N -1.448 119.055 120.500 0.006 0.000 1.826 42 R HA 0.378 4.718 4.340 0.000 0.000 0.359 42 R C 1.302 177.606 176.300 0.005 0.000 1.240 42 R CA 2.271 58.374 56.100 0.006 0.000 1.176 42 R CB -2.985 27.319 30.300 0.005 0.000 3.343 42 R HN 2.499 nan 8.270 nan 0.000 0.487 43 Q N -3.462 116.341 119.800 0.005 0.000 2.504 43 Q HA 0.433 4.773 4.340 0.000 0.000 0.274 43 Q C 0.552 176.554 176.000 0.005 0.000 1.103 43 Q CA 3.141 58.947 55.803 0.005 0.000 0.962 43 Q CB -2.638 26.102 28.738 0.004 0.000 1.322 43 Q HN 3.447 nan 8.270 nan 0.000 0.500 47 W N 1.870 123.175 121.300 0.009 0.000 2.497 47 W HA 0.909 5.569 4.660 0.000 0.000 0.359 47 W C 0.182 176.708 176.519 0.010 0.000 1.131 47 W CA -0.214 57.137 57.345 0.010 0.000 1.280 47 W CB 0.949 30.417 29.460 0.013 0.000 1.319 47 W HN 0.926 nan 8.180 nan 0.000 0.626 48 K N 1.212 121.619 120.400 0.012 0.000 2.533 48 K HA 0.398 4.718 4.320 0.000 0.000 0.272 48 K C -1.566 175.042 176.600 0.014 0.000 0.985 48 K CA -0.183 56.111 56.287 0.012 0.000 0.876 48 K CB 2.108 34.615 32.500 0.011 0.000 1.452 48 K HN 0.768 nan 8.250 nan 0.000 0.439 49 D N 0.450 120.859 120.400 0.015 0.000 2.253 49 D HA 0.394 5.034 4.640 0.000 0.000 0.249 49 D C 0.467 176.779 176.300 0.020 0.000 1.049 49 D CA -0.471 53.539 54.000 0.017 0.000 0.929 49 D CB 1.353 42.162 40.800 0.015 0.000 1.176 49 D HN 0.588 nan 8.370 nan 0.000 0.437 50 G N -1.012 107.801 108.800 0.022 0.000 2.510 50 G HA2 0.411 4.371 3.960 0.000 0.000 0.280 50 G HA3 0.411 4.371 3.960 0.000 0.000 0.280 50 G C 1.054 175.978 174.900 0.039 0.000 1.386 50 G CA -0.008 45.109 45.100 0.027 0.000 1.047 50 G HN 0.634 nan 8.290 nan 0.000 0.527 51 E N -1.658 118.568 120.200 0.043 0.000 2.233 51 E HA 0.193 4.543 4.350 0.000 0.000 0.199 51 E C 1.412 178.071 176.600 0.099 0.000 1.004 51 E CA 1.924 58.361 56.400 0.060 0.000 0.819 51 E CB -0.925 28.806 29.700 0.052 0.000 0.738 51 E HN 2.495 nan 8.360 nan 0.000 0.478 52 A N -1.878 120.995 122.820 0.088 0.000 2.302 52 A HA 0.156 4.476 4.320 0.000 0.000 0.634 52 A C -0.128 177.572 177.584 0.194 0.000 0.278 52 A CA 0.509 52.613 52.037 0.111 0.000 0.218 52 A CB -1.729 17.393 19.000 0.204 0.000 3.675 52 A HN 1.542 nan 8.150 nan 0.000 0.507 53 L N 4.001 125.270 121.223 0.077 0.000 2.307 53 L HA 0.943 5.284 4.340 0.000 0.000 0.284 53 L C -0.774 176.129 176.870 0.055 0.000 1.023 53 L CA -0.412 54.510 54.840 0.136 0.000 0.810 53 L CB 1.007 43.102 42.059 0.060 0.000 1.231 53 L HN 0.564 nan 8.230 nan 0.000 0.423 54 F N 6.041 125.997 119.950 0.011 0.000 2.403 54 F HA 0.555 5.082 4.527 0.000 0.000 0.355 54 F C -0.492 175.309 175.800 0.003 0.000 1.119 54 F CA -0.481 57.526 58.000 0.011 0.000 1.007 54 F CB 1.247 40.252 39.000 0.009 0.000 1.194 54 F HN 0.240 nan 8.300 nan 0.000 0.443 55 L N 3.854 125.142 121.223 0.109 0.000 2.333 55 L HA 0.570 4.910 4.340 0.000 0.000 0.280 55 L C -0.070 176.808 176.870 0.014 0.000 1.004 55 L CA -0.938 53.934 54.840 0.054 0.000 0.820 55 L CB 2.120 44.191 42.059 0.020 0.000 1.247 55 L HN 0.503 nan 8.230 nan 0.000 0.416 56 R N 1.839 122.329 120.500 -0.017 0.000 2.410 56 R HA 0.570 4.910 4.340 0.000 0.000 0.288 56 R C -1.285 174.889 176.300 -0.210 0.000 1.051 56 R CA -0.091 55.952 56.100 -0.095 0.000 1.021 56 R CB 0.881 31.142 30.300 -0.066 0.000 1.032 56 R HN 0.660 nan 8.270 nan 0.000 0.481 57 C N 3.498 122.516 119.300 -0.469 0.000 2.561 57 C HA 0.618 5.078 4.460 0.000 0.000 0.319 57 C C -1.113 173.449 174.990 -0.713 0.000 1.198 57 C CA -1.033 57.594 59.018 -0.650 0.000 1.665 57 C CB 1.680 28.806 27.740 -1.023 0.000 2.258 57 C HN 0.902 nan 8.230 nan 0.000 0.493 58 N N 1.752 120.227 118.700 -0.374 0.000 2.238 58 N HA 0.741 5.481 4.740 0.000 0.000 0.302 58 N C -1.287 174.194 175.510 -0.049 0.000 1.072 58 N CA -0.375 52.540 53.050 -0.226 0.000 0.792 58 N CB 2.385 40.830 38.487 -0.070 0.000 1.425 58 N HN 0.778 nan 8.380 nan 0.000 0.478 59 I N 0.340 120.891 120.570 -0.032 0.000 2.722 59 I HA 0.506 4.677 4.170 0.000 0.000 0.295 59 I C -1.521 174.617 176.117 0.036 0.000 1.161 59 I CA -0.671 60.716 61.300 0.146 0.000 1.032 59 I CB 1.636 39.768 38.000 0.221 0.000 1.244 59 I HN 0.463 nan 8.210 nan 0.000 0.421 60 W N 5.948 127.260 121.300 0.020 0.000 2.941 60 W HA 0.674 5.334 4.660 -0.000 0.000 0.352 60 W C 0.377 176.907 176.519 0.018 0.000 1.368 60 W CA -0.064 57.286 57.345 0.010 0.000 1.232 60 W CB 0.150 29.615 29.460 0.008 0.000 1.586 60 W HN 0.459 nan 8.180 nan 0.000 0.649 61 R N -0.059 120.641 120.500 0.333 0.000 3.676 61 R HA -0.309 4.031 4.340 0.000 0.000 0.537 61 R C 0.966 177.346 176.300 0.133 0.000 0.241 61 R CA 1.438 57.661 56.100 0.206 0.000 1.670 61 R CB -1.592 28.810 30.300 0.171 0.000 0.948 61 R HN 0.580 nan 8.270 nan 0.000 0.589 62 E N 0.839 121.105 120.200 0.110 0.000 2.515 62 E HA 0.071 4.421 4.350 0.000 0.000 0.201 62 E C 1.613 178.253 176.600 0.067 0.000 1.071 62 E CA 1.266 57.716 56.400 0.083 0.000 0.880 62 E CB -0.128 29.614 29.700 0.070 0.000 0.828 62 E HN 0.515 nan 8.360 nan 0.000 0.540 63 A N 0.041 122.908 122.820 0.078 0.000 1.911 63 A HA 0.194 4.514 4.320 0.000 0.000 0.212 63 A C 2.273 179.888 177.584 0.052 0.000 1.189 63 A CA 0.994 53.071 52.037 0.066 0.000 0.639 63 A CB -0.457 18.596 19.000 0.088 0.000 0.839 63 A HN 0.284 nan 8.150 nan 0.000 0.449 64 A N 0.131 122.984 122.820 0.055 0.000 1.972 64 A HA -0.150 4.170 4.320 0.000 0.000 0.219 64 A C 1.811 179.382 177.584 -0.020 0.000 1.169 64 A CA 1.649 53.695 52.037 0.014 0.000 0.635 64 A CB -0.483 18.491 19.000 -0.043 0.000 0.810 64 A HN 0.617 nan 8.150 nan 0.000 0.446 65 E N -0.121 120.079 120.200 -0.000 0.000 2.204 65 E HA -0.128 4.222 4.350 0.000 0.000 0.194 65 E C 1.471 178.074 176.600 0.006 0.000 0.989 65 E CA 0.865 57.270 56.400 0.009 0.000 0.824 65 E CB -0.068 29.665 29.700 0.055 0.000 0.756 65 E HN 0.564 nan 8.360 nan 0.000 0.477 66 N N 0.048 118.752 118.700 0.006 0.000 2.290 66 N HA -0.077 4.663 4.740 0.000 0.000 0.179 66 N C 1.927 177.418 175.510 -0.032 0.000 1.016 66 N CA 0.621 53.668 53.050 -0.005 0.000 0.871 66 N CB -0.070 38.419 38.487 0.004 0.000 0.987 66 N HN -0.001 nan 8.380 nan 0.000 0.431 67 V N 2.183 122.070 119.914 -0.046 0.000 2.255 67 V HA -0.236 3.884 4.120 0.000 0.000 0.247 67 V C 2.549 178.580 176.094 -0.105 0.000 1.051 67 V CA 1.958 64.194 62.300 -0.107 0.000 1.018 67 V CB -1.109 30.635 31.823 -0.132 0.000 0.641 67 V HN 0.267 nan 8.190 nan 0.000 0.445 68 A N -0.880 121.895 122.820 -0.075 0.000 1.927 68 A HA -0.335 3.985 4.320 0.000 0.000 0.220 68 A C 2.238 179.794 177.584 -0.047 0.000 1.185 68 A CA 2.419 54.419 52.037 -0.062 0.000 0.639 68 A CB -0.558 18.410 19.000 -0.053 0.000 0.820 68 A HN 0.643 nan 8.150 nan 0.000 0.451 69 E N -1.016 119.163 120.200 -0.034 0.000 2.299 69 E HA -0.029 4.321 4.350 0.000 0.000 0.193 69 E C 1.770 178.351 176.600 -0.032 0.000 0.998 69 E CA 0.911 57.297 56.400 -0.023 0.000 0.851 69 E CB 0.143 29.838 29.700 -0.008 0.000 0.795 69 E HN 0.678 nan 8.360 nan 0.000 0.492 70 S N -0.217 115.454 115.700 -0.048 0.000 2.545 70 S HA 0.189 4.659 4.470 0.000 0.000 0.232 70 S C 0.711 175.271 174.600 -0.068 0.000 1.070 70 S CA -0.148 58.021 58.200 -0.051 0.000 0.923 70 S CB 0.506 63.676 63.200 -0.050 0.000 0.806 70 S HN 0.042 nan 8.310 nan 0.000 0.506 71 L N 2.794 123.955 121.223 -0.102 0.000 2.325 71 L HA 0.563 4.903 4.340 0.000 0.000 0.279 71 L C 0.484 177.290 176.870 -0.106 0.000 1.054 71 L CA -0.435 54.329 54.840 -0.126 0.000 0.804 71 L CB 1.376 43.305 42.059 -0.217 0.000 1.200 71 L HN 0.244 nan 8.230 nan 0.000 0.436 72 T N -1.439 113.064 114.554 -0.085 0.000 2.693 72 T HA 0.383 4.733 4.350 0.000 0.000 0.278 72 T C -0.183 174.486 174.700 -0.052 0.000 0.994 72 T CA -1.008 61.056 62.100 -0.059 0.000 1.033 72 T CB 1.600 70.445 68.868 -0.038 0.000 1.342 72 T HN 0.485 nan 8.240 nan 0.000 0.538 73 R N 0.064 120.546 120.500 -0.029 0.000 2.623 73 R HA 0.346 4.686 4.340 0.000 0.000 0.271 73 R C 1.373 177.663 176.300 -0.017 0.000 1.043 73 R CA 1.435 57.526 56.100 -0.015 0.000 1.083 73 R CB -0.377 29.921 30.300 -0.002 0.000 0.974 73 R HN 1.433 nan 8.270 nan 0.000 0.436 74 G N 2.010 110.802 108.800 -0.013 0.000 2.168 74 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 74 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 74 G C 0.161 175.050 174.900 -0.018 0.000 0.977 74 G CA 0.503 45.595 45.100 -0.014 0.000 0.659 74 G HN 0.945 nan 8.290 nan 0.000 0.533 75 A N -0.200 122.602 122.820 -0.030 0.000 2.388 75 A HA 0.679 4.999 4.320 0.000 0.000 0.257 75 A C 0.768 178.339 177.584 -0.022 0.000 1.095 75 A CA 0.275 52.294 52.037 -0.029 0.000 0.791 75 A CB 0.352 19.319 19.000 -0.055 0.000 1.029 75 A HN 0.668 nan 8.150 nan 0.000 0.489 76 R N 1.269 121.771 120.500 0.003 0.000 2.265 76 R HA 0.490 4.830 4.340 0.000 0.000 0.314 76 R C -0.671 175.625 176.300 -0.007 0.000 1.053 76 R CA -0.118 55.993 56.100 0.018 0.000 0.931 76 R CB 0.529 30.874 30.300 0.075 0.000 1.024 76 R HN 0.782 nan 8.270 nan 0.000 0.457 77 V N 2.635 122.541 119.914 -0.013 0.000 3.078 77 V HA 0.607 4.727 4.120 0.000 0.000 0.311 77 V C -0.598 175.495 176.094 -0.001 0.000 1.138 77 V CA -1.149 61.139 62.300 -0.020 0.000 1.007 77 V CB 1.984 33.778 31.823 -0.048 0.000 1.045 77 V HN 0.825 nan 8.190 nan 0.000 0.432 78 I N 2.932 123.502 120.570 -0.000 0.000 2.389 78 I HA 0.774 4.944 4.170 0.000 0.000 0.288 78 I C -1.340 174.794 176.117 0.028 0.000 0.999 78 I CA -0.691 60.614 61.300 0.009 0.000 1.129 78 I CB 1.604 39.602 38.000 -0.003 0.000 1.288 78 I HN 0.605 nan 8.210 nan 0.000 0.444 79 V N 5.985 125.927 119.914 0.045 0.000 2.555 79 V HA 0.465 4.585 4.120 0.000 0.000 0.302 79 V C -0.136 175.988 176.094 0.050 0.000 1.038 79 V CA -0.488 61.854 62.300 0.069 0.000 0.887 79 V CB 1.769 33.662 31.823 0.117 0.000 0.991 79 V HN 0.783 nan 8.190 nan 0.000 0.434 80 S N 2.490 118.220 115.700 0.050 0.000 2.519 80 S HA 0.903 5.373 4.470 0.000 0.000 0.309 80 S C 0.027 174.652 174.600 0.042 0.000 1.100 80 S CA 0.319 58.541 58.200 0.037 0.000 1.059 80 S CB 1.218 64.435 63.200 0.028 0.000 1.008 80 S HN 1.238 nan 8.310 nan 0.000 0.478 81 G N 3.367 112.186 108.800 0.032 0.000 2.664 81 G HA2 0.598 4.558 3.960 0.000 0.000 0.303 81 G HA3 0.598 4.558 3.960 0.000 0.000 0.303 81 G C -1.848 173.064 174.900 0.020 0.000 1.243 81 G CA -0.788 44.330 45.100 0.031 0.000 0.826 81 G HN 0.655 nan 8.290 nan 0.000 0.498 82 R N -0.342 120.168 120.500 0.016 0.000 2.575 82 R HA 0.479 4.819 4.340 0.000 0.000 0.293 82 R C -0.584 175.720 176.300 0.007 0.000 0.983 82 R CA -0.663 55.443 56.100 0.010 0.000 0.887 82 R CB 2.249 32.552 30.300 0.006 0.000 1.184 82 R HN 0.344 nan 8.270 nan 0.000 0.445 83 L N 3.073 124.299 121.223 0.005 0.000 2.455 83 L HA 0.244 4.584 4.340 0.000 0.000 0.272 83 L C 0.023 176.895 176.870 0.003 0.000 1.174 83 L CA 0.312 55.154 54.840 0.004 0.000 0.869 83 L CB 0.332 42.394 42.059 0.005 0.000 1.130 83 L HN 0.363 nan 8.230 nan 0.000 0.474 84 K N 2.219 122.621 120.400 0.004 0.000 2.464 84 K HA 0.363 4.683 4.320 0.000 0.000 0.253 84 K C -1.283 175.320 176.600 0.006 0.000 0.933 84 K CA -0.644 55.646 56.287 0.006 0.000 0.801 84 K CB 2.146 34.652 32.500 0.011 0.000 1.271 84 K HN 0.497 nan 8.250 nan 0.000 0.430 85 Q N 2.209 122.013 119.800 0.006 0.000 2.333 85 Q HA 0.573 4.913 4.340 0.000 0.000 0.267 85 Q C -0.326 175.679 176.000 0.007 0.000 1.012 85 Q CA -1.129 54.677 55.803 0.005 0.000 0.824 85 Q CB 2.629 31.370 28.738 0.004 0.000 1.290 85 Q HN 0.325 nan 8.270 nan 0.000 0.449 86 R N 1.016 121.521 120.500 0.008 0.000 2.811 86 R HA 0.363 4.703 4.340 0.000 0.000 0.237 86 R C -0.058 176.247 176.300 0.008 0.000 1.231 86 R CA 0.512 56.618 56.100 0.011 0.000 1.070 86 R CB 0.584 30.890 30.300 0.010 0.000 1.126 86 R HN 0.939 nan 8.270 nan 0.000 0.540 97 T N -0.137 114.417 114.554 0.000 0.000 0.957 97 T HA -0.037 4.313 4.350 0.000 0.000 0.730 97 T C -0.496 174.205 174.700 0.001 0.000 0.983 97 T CA 0.656 62.756 62.100 0.001 0.000 3.858 97 T CB -0.755 68.114 68.868 0.001 0.000 2.186 97 T HN 0.582 nan 8.240 nan 0.000 0.390 98 V N 4.451 124.366 119.914 0.001 0.000 3.113 98 V HA 0.728 4.848 4.120 0.000 0.000 0.316 98 V C 0.373 176.469 176.094 0.002 0.000 1.125 98 V CA -1.131 61.169 62.300 0.001 0.000 1.026 98 V CB 2.415 34.237 31.823 -0.001 0.000 1.080 98 V HN 0.796 nan 8.190 nan 0.000 0.444 99 I N 1.691 122.263 120.570 0.004 0.000 2.382 99 I HA 0.469 4.639 4.170 0.000 0.000 0.286 99 I C -0.161 175.956 176.117 0.000 0.000 1.002 99 I CA -0.120 61.182 61.300 0.004 0.000 1.135 99 I CB 1.440 39.444 38.000 0.007 0.000 1.288 99 I HN 0.707 nan 8.210 nan 0.000 0.448 100 E N 4.681 124.877 120.200 -0.005 0.000 2.370 100 E HA 0.639 4.989 4.350 0.000 0.000 0.259 100 E C -1.338 175.250 176.600 -0.020 0.000 0.947 100 E CA -0.979 55.408 56.400 -0.020 0.000 0.809 100 E CB 2.878 32.560 29.700 -0.030 0.000 1.300 100 E HN 0.165 nan 8.360 nan 0.000 0.419 101 V N 1.303 121.191 119.914 -0.043 0.000 2.378 101 V HA 0.167 4.287 4.120 0.000 0.000 0.288 101 V C -0.491 175.585 176.094 -0.030 0.000 1.016 101 V CA -0.540 61.741 62.300 -0.032 0.000 0.840 101 V CB 1.345 33.148 31.823 -0.034 0.000 0.994 101 V HN 0.579 nan 8.190 nan 0.000 0.431 102 E N 3.966 124.173 120.200 0.011 0.000 2.052 102 E HA 0.332 4.682 4.350 0.000 0.000 0.283 102 E C -0.585 176.046 176.600 0.053 0.000 1.071 102 E CA -0.412 56.018 56.400 0.050 0.000 0.851 102 E CB 1.285 31.020 29.700 0.059 0.000 1.066 102 E HN 0.542 nan 8.360 nan 0.000 0.396 103 V N 5.241 125.196 119.914 0.069 0.000 2.655 103 V HA -0.070 4.050 4.120 0.000 0.000 0.300 103 V C 0.754 176.905 176.094 0.095 0.000 1.044 103 V CA 0.429 62.785 62.300 0.093 0.000 1.095 103 V CB 1.080 32.994 31.823 0.152 0.000 0.952 103 V HN 0.794 nan 8.190 nan 0.000 0.485 104 D N 1.552 121.996 120.400 0.073 0.000 2.525 104 D HA 0.170 4.811 4.640 0.000 0.000 0.248 104 D C 0.520 176.856 176.300 0.061 0.000 1.000 104 D CA 0.607 54.642 54.000 0.059 0.000 0.923 104 D CB 0.788 41.611 40.800 0.038 0.000 1.101 104 D HN 0.630 nan 8.370 nan 0.000 0.493 105 E N 0.096 120.334 120.200 0.062 0.000 2.366 105 E HA 0.523 4.873 4.350 0.000 0.000 0.278 105 E C -0.927 175.710 176.600 0.063 0.000 0.923 105 E CA -0.507 55.925 56.400 0.054 0.000 0.761 105 E CB 3.340 33.061 29.700 0.035 0.000 1.231 105 E HN -0.018 nan 8.360 nan 0.000 0.443 106 I N 0.012 120.613 120.570 0.051 0.000 2.842 106 I HA 0.684 4.854 4.170 0.000 0.000 0.297 106 I C -1.433 174.686 176.117 0.004 0.000 1.380 106 I CA -0.320 61.004 61.300 0.041 0.000 1.018 106 I CB 2.204 40.247 38.000 0.072 0.000 1.311 106 I HN 0.644 nan 8.210 nan 0.000 0.439 107 G N 5.144 113.937 108.800 -0.013 0.000 2.646 107 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 107 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 107 G C -3.322 171.557 174.900 -0.035 0.000 1.445 107 G CA -0.841 44.243 45.100 -0.027 0.000 0.814 107 G HN 0.328 nan 8.290 nan 0.000 0.495 108 P HA 0.248 nan 4.420 nan 0.000 0.276 108 P C 0.201 177.485 177.300 -0.027 0.000 1.243 108 P CA 0.051 63.129 63.100 -0.036 0.000 0.768 108 P CB 1.621 33.300 31.700 -0.035 0.000 0.856 109 S N 3.291 118.977 115.700 -0.025 0.000 2.533 109 S HA 0.096 4.566 4.470 0.000 0.000 0.282 109 S C 1.071 175.646 174.600 -0.041 0.000 1.304 109 S CA -0.487 57.692 58.200 -0.035 0.000 1.063 109 S CB -0.472 62.706 63.200 -0.037 0.000 0.881 109 S HN 0.342 nan 8.310 nan 0.000 0.493 110 L N 5.332 126.520 121.223 -0.057 0.000 2.737 110 L HA 0.242 4.582 4.340 0.000 0.000 0.236 110 L C 2.174 178.978 176.870 -0.109 0.000 1.219 110 L CA -0.114 54.691 54.840 -0.058 0.000 1.021 110 L CB -0.395 41.637 42.059 -0.046 0.000 1.291 110 L HN 0.713 nan 8.230 nan 0.000 0.470 111 R N 0.525 120.910 120.500 -0.191 0.000 2.062 111 R HA -0.142 4.198 4.340 0.000 0.000 0.231 111 R C 0.772 176.784 176.300 -0.480 0.000 1.136 111 R CA 1.818 57.667 56.100 -0.420 0.000 0.948 111 R CB 0.061 29.963 30.300 -0.663 0.000 0.845 111 R HN 0.332 nan 8.270 nan 0.000 0.430 112 Y N -1.267 119.025 120.300 -0.013 0.000 2.706 112 Y HA 0.563 5.113 4.550 0.000 0.000 0.255 112 Y C -0.300 175.592 175.900 -0.013 0.000 1.163 112 Y CA -0.370 57.723 58.100 -0.012 0.000 1.174 112 Y CB 1.302 39.755 38.460 -0.013 0.000 1.200 112 Y HN 0.125 nan 8.280 nan 0.000 0.544 113 A N 0.025 122.890 122.820 0.075 0.000 2.605 113 A HA 0.657 4.977 4.320 0.000 0.000 0.294 113 A C -0.157 177.436 177.584 0.014 0.000 1.062 113 A CA -0.545 51.522 52.037 0.049 0.000 0.682 113 A CB 0.602 19.633 19.000 0.051 0.000 1.278 113 A HN 0.101 nan 8.150 nan 0.000 0.410 114 T N -0.931 113.629 114.554 0.011 0.000 2.880 114 T HA 0.938 5.288 4.350 0.000 0.000 0.279 114 T C 0.107 174.806 174.700 -0.003 0.000 0.990 114 T CA -0.130 61.970 62.100 0.000 0.000 0.938 114 T CB 1.602 70.471 68.868 0.002 0.000 1.206 114 T HN 2.465 nan 8.240 nan 0.000 0.573 115 A N 0.428 123.245 122.820 -0.006 0.000 2.583 115 A HA 0.594 4.914 4.320 0.000 0.000 0.298 115 A C -0.918 176.662 177.584 -0.007 0.000 1.055 115 A CA -0.960 51.072 52.037 -0.008 0.000 0.714 115 A CB 1.120 20.113 19.000 -0.012 0.000 1.277 115 A HN 0.945 nan 8.150 nan 0.000 0.406 116 K N 2.792 123.188 120.400 -0.007 0.000 2.300 116 K HA 0.545 4.865 4.320 0.000 0.000 0.264 116 K C -0.545 176.052 176.600 -0.006 0.000 1.083 116 K CA -0.348 55.935 56.287 -0.006 0.000 0.958 116 K CB 0.504 33.002 32.500 -0.004 0.000 1.318 116 K HN 0.536 nan 8.250 nan 0.000 0.448 117 V N 3.388 123.298 119.914 -0.006 0.000 3.051 117 V HA 0.087 4.207 4.120 0.000 0.000 0.306 117 V C 0.249 176.341 176.094 -0.004 0.000 1.083 117 V CA -0.356 61.941 62.300 -0.006 0.000 1.104 117 V CB 1.066 32.885 31.823 -0.006 0.000 1.027 117 V HN 0.887 nan 8.190 nan 0.000 0.483 118 N N 1.786 120.485 118.700 -0.002 0.000 2.594 118 N HA 0.264 5.005 4.740 0.000 0.000 0.280 118 N C -0.688 174.824 175.510 0.002 0.000 1.156 118 N CA -0.620 52.430 53.050 -0.000 0.000 0.831 118 N CB 0.857 39.344 38.487 -0.000 0.000 1.379 118 N HN 0.626 nan 8.380 nan 0.000 0.536 119 K N 1.478 121.880 120.400 0.003 0.000 2.469 119 K HA 0.186 4.506 4.320 0.000 0.000 0.274 119 K C 0.415 177.019 176.600 0.007 0.000 0.983 119 K CA -0.053 56.237 56.287 0.005 0.000 0.974 119 K CB 0.740 33.243 32.500 0.005 0.000 0.913 119 K HN 0.468 nan 8.250 nan 0.000 0.493 120 A N 0.000 122.826 122.820 0.010 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.044 52.037 0.012 0.000 0.836 120 A CB 0.000 19.010 19.000 0.016 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486