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 3em4_1_V DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPVEICGHK VIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2 Q N 0.904 120.711 119.800 0.011 0.000 2.398 2 Q HA 0.664 4.952 4.340 -0.087 0.000 0.251 2 Q C -0.250 175.755 176.000 0.008 0.000 0.999 2 Q CA -0.476 55.331 55.803 0.006 0.000 0.874 2 Q CB 0.576 29.323 28.738 0.015 0.000 1.215 2 Q HN 0.448 nan 8.270 nan 0.000 0.470 3 I N 2.777 123.342 120.570 -0.008 0.000 2.331 3 I HA 0.363 4.481 4.170 -0.087 0.000 0.292 3 I C 1.139 177.233 176.117 -0.038 0.000 0.998 3 I CA -0.610 60.684 61.300 -0.009 0.000 1.267 3 I CB 2.038 40.028 38.000 -0.017 0.000 1.386 3 I HN 0.768 nan 8.210 nan 0.000 0.476 4 T N 3.868 118.404 114.554 -0.030 0.000 2.849 4 T HA 0.466 4.764 4.350 -0.087 0.000 0.284 4 T C 0.425 175.013 174.700 -0.186 0.000 1.004 4 T CA -0.629 61.379 62.100 -0.153 0.000 1.021 4 T CB 1.174 69.997 68.868 -0.075 0.000 1.013 4 T HN 0.482 nan 8.240 nan 0.000 0.527 5 L N 0.108 121.094 121.223 -0.396 0.000 2.910 5 L HA 0.324 4.612 4.340 -0.087 0.000 0.252 5 L C 1.224 177.974 176.870 -0.200 0.000 1.195 5 L CA -0.618 54.069 54.840 -0.256 0.000 1.003 5 L CB -0.252 41.653 42.059 -0.256 0.000 1.328 5 L HN 0.784 nan 8.230 nan 0.000 0.540 6 W N 1.646 122.942 121.300 -0.006 0.000 2.342 6 W HA -0.132 4.475 4.660 -0.088 0.000 0.297 6 W C 1.530 178.044 176.519 -0.008 0.000 1.213 6 W CA 0.844 58.185 57.345 -0.007 0.000 1.251 6 W CB -0.085 29.372 29.460 -0.005 0.000 1.136 6 W HN 0.099 nan 8.180 nan 0.000 0.526 7 K N 0.652 121.170 120.400 0.196 0.000 2.395 7 K HA 0.541 4.809 4.320 -0.087 0.000 0.245 7 K C -0.327 176.303 176.600 0.049 0.000 1.017 7 K CA -1.135 55.215 56.287 0.106 0.000 0.852 7 K CB 0.373 32.933 32.500 0.099 0.000 1.311 7 K HN -0.047 nan 8.250 nan 0.000 0.452 8 R N 1.985 122.503 120.500 0.030 0.000 2.504 8 R HA 0.070 4.357 4.340 -0.087 0.000 0.291 8 R C -1.893 174.411 176.300 0.008 0.000 0.974 8 R CA -0.974 55.132 56.100 0.009 0.000 1.077 8 R CB 0.209 30.513 30.300 0.006 0.000 0.926 8 R HN 0.477 nan 8.270 nan 0.000 0.407 9 P HA 0.063 nan 4.420 nan 0.000 0.244 9 P C -0.733 176.563 177.300 -0.006 0.000 1.769 9 P CA 0.186 63.282 63.100 -0.007 0.000 1.102 9 P CB 0.198 31.885 31.700 -0.021 0.000 1.937 10 L N 3.134 124.358 121.223 0.001 0.000 2.334 10 L HA 0.546 4.834 4.340 -0.087 0.000 0.277 10 L C 0.759 177.630 176.870 0.001 0.000 1.075 10 L CA -0.808 54.032 54.840 -0.000 0.000 0.804 10 L CB 1.736 43.797 42.059 0.003 0.000 1.174 10 L HN 0.129 nan 8.230 nan 0.000 0.438 11 V N -1.044 118.869 119.914 -0.002 0.000 3.130 11 V HA 0.599 4.667 4.120 -0.087 0.000 0.310 11 V C -0.266 175.828 176.094 0.001 0.000 1.158 11 V CA -0.675 61.625 62.300 0.000 0.000 1.029 11 V CB 1.901 33.721 31.823 -0.005 0.000 1.057 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 4.307 118.864 114.554 0.005 0.000 2.817 12 T HA 0.684 4.982 4.350 -0.087 0.000 0.293 12 T C 0.055 174.759 174.700 0.006 0.000 0.964 12 T CA 0.056 62.159 62.100 0.004 0.000 1.085 12 T CB 0.607 69.479 68.868 0.007 0.000 0.921 12 T HN 0.954 nan 8.240 nan 0.000 0.502 13 I N -1.320 119.251 120.570 0.002 0.000 2.910 13 I HA 0.958 5.076 4.170 -0.087 0.000 0.310 13 I C -0.052 176.065 176.117 0.001 0.000 1.043 13 I CA -1.620 59.682 61.300 0.003 0.000 1.053 13 I CB 1.653 39.653 38.000 -0.001 0.000 1.242 13 I HN 0.564 nan 8.210 nan 0.000 0.452 14 R N 4.059 124.561 120.500 0.003 0.000 2.513 14 R HA 0.843 5.131 4.340 -0.087 0.000 0.301 14 R C -1.494 174.802 176.300 -0.006 0.000 0.968 14 R CA -0.552 55.547 56.100 -0.002 0.000 0.872 14 R CB 1.288 31.590 30.300 0.002 0.000 1.177 14 R HN 0.894 nan 8.270 nan 0.000 0.444 15 I N 1.279 121.840 120.570 -0.015 0.000 2.512 15 I HA 0.576 4.694 4.170 -0.087 0.000 0.287 15 I C 0.873 176.973 176.117 -0.030 0.000 1.069 15 I CA 0.074 61.361 61.300 -0.023 0.000 1.056 15 I CB 1.957 39.938 38.000 -0.032 0.000 1.229 15 I HN 1.173 nan 8.210 nan 0.000 0.429 16 G N 4.908 113.692 108.800 -0.027 0.000 2.356 16 G HA2 -0.156 3.752 3.960 -0.087 0.000 0.296 16 G HA3 -0.156 3.752 3.960 -0.087 0.000 0.296 16 G C 1.021 175.908 174.900 -0.021 0.000 1.022 16 G CA 0.461 45.544 45.100 -0.027 0.000 0.961 16 G HN 2.052 nan 8.290 nan 0.000 0.510 17 G N -1.960 106.831 108.800 -0.015 0.000 2.166 17 G HA2 -0.281 3.627 3.960 -0.087 0.000 0.260 17 G HA3 -0.281 3.627 3.960 -0.087 0.000 0.260 17 G C 0.331 175.223 174.900 -0.014 0.000 0.986 17 G CA 1.105 46.197 45.100 -0.012 0.000 0.683 17 G HN 1.082 nan 8.290 nan 0.000 0.527 18 Q N -0.412 119.377 119.800 -0.018 0.000 2.271 18 Q HA 0.581 4.868 4.340 -0.087 0.000 0.258 18 Q C 0.421 176.412 176.000 -0.014 0.000 0.936 18 Q CA -0.468 55.324 55.803 -0.018 0.000 0.909 18 Q CB 1.867 30.590 28.738 -0.026 0.000 1.253 18 Q HN 0.401 nan 8.270 nan 0.000 0.440 19 L N 2.869 124.086 121.223 -0.011 0.000 2.292 19 L HA 0.437 4.725 4.340 -0.087 0.000 0.284 19 L C 0.141 177.005 176.870 -0.010 0.000 1.065 19 L CA -0.055 54.780 54.840 -0.008 0.000 0.806 19 L CB 0.710 42.766 42.059 -0.005 0.000 1.175 19 L HN 0.396 nan 8.230 nan 0.000 0.431 20 K N 2.804 123.199 120.400 -0.009 0.000 2.509 20 K HA 0.448 4.716 4.320 -0.087 0.000 0.266 20 K C -1.288 175.308 176.600 -0.007 0.000 0.987 20 K CA -0.973 55.308 56.287 -0.010 0.000 0.868 20 K CB 2.482 34.973 32.500 -0.015 0.000 1.421 20 K HN 0.410 nan 8.250 nan 0.000 0.444 21 E N 0.808 121.003 120.200 -0.007 0.000 2.197 21 E HA 0.518 4.816 4.350 -0.087 0.000 0.281 21 E C -1.179 175.417 176.600 -0.007 0.000 0.995 21 E CA -0.470 55.927 56.400 -0.005 0.000 0.808 21 E CB 1.815 31.513 29.700 -0.004 0.000 1.093 21 E HN 0.603 nan 8.360 nan 0.000 0.394 22 A N 3.231 126.047 122.820 -0.007 0.000 2.539 22 A HA 0.507 4.775 4.320 -0.087 0.000 0.296 22 A C -1.598 175.980 177.584 -0.010 0.000 1.073 22 A CA -0.726 51.306 52.037 -0.009 0.000 0.700 22 A CB 1.249 20.243 19.000 -0.010 0.000 1.296 22 A HN 0.486 nan 8.150 nan 0.000 0.405 23 L N 1.803 123.019 121.223 -0.012 0.000 2.264 23 L HA 0.525 4.812 4.340 -0.087 0.000 0.289 23 L C -0.699 176.161 176.870 -0.017 0.000 1.044 23 L CA -0.260 54.571 54.840 -0.014 0.000 0.807 23 L CB 0.667 42.717 42.059 -0.014 0.000 1.192 23 L HN 0.600 nan 8.230 nan 0.000 0.425 24 L N 5.084 126.295 121.223 -0.020 0.000 2.433 24 L HA 0.235 4.522 4.340 -0.087 0.000 0.275 24 L C -0.416 176.439 176.870 -0.025 0.000 1.128 24 L CA 0.117 54.943 54.840 -0.024 0.000 0.875 24 L CB 0.194 42.235 42.059 -0.030 0.000 1.171 24 L HN 0.609 nan 8.230 nan 0.000 0.463 25 D N 1.842 122.228 120.400 -0.023 0.000 2.375 25 D HA 0.091 4.679 4.640 -0.087 0.000 0.259 25 D C 1.125 177.412 176.300 -0.021 0.000 1.235 25 D CA -0.374 53.612 54.000 -0.023 0.000 0.924 25 D CB 1.281 42.068 40.800 -0.022 0.000 1.143 25 D HN 0.567 nan 8.370 nan 0.000 0.529 26 T N -0.554 113.987 114.554 -0.021 0.000 3.051 26 T HA 0.030 4.328 4.350 -0.087 0.000 0.269 26 T C 1.616 176.306 174.700 -0.015 0.000 1.127 26 T CA 0.708 62.798 62.100 -0.016 0.000 1.107 26 T CB 0.101 68.962 68.868 -0.012 0.000 0.898 26 T HN 0.279 nan 8.240 nan 0.000 0.517 27 G N 0.452 109.239 108.800 -0.021 0.000 3.141 27 G HA2 0.534 4.442 3.960 -0.087 0.000 0.218 27 G HA3 0.534 4.442 3.960 -0.087 0.000 0.218 27 G C 0.352 175.237 174.900 -0.025 0.000 1.170 27 G CA -0.032 45.054 45.100 -0.023 0.000 0.769 27 G HN 0.791 nan 8.290 nan 0.000 0.546 28 A N 0.290 123.097 122.820 -0.022 0.000 2.260 28 A HA 0.543 4.811 4.320 -0.087 0.000 0.314 28 A C 0.565 178.141 177.584 -0.013 0.000 1.257 28 A CA -0.463 51.561 52.037 -0.021 0.000 0.871 28 A CB 0.925 19.913 19.000 -0.020 0.000 1.166 28 A HN 0.033 nan 8.150 nan 0.000 0.522 29 D N 0.827 121.220 120.400 -0.011 0.000 2.144 29 D HA -0.025 4.563 4.640 -0.087 0.000 0.200 29 D C -0.009 176.294 176.300 0.005 0.000 0.978 29 D CA 1.640 55.639 54.000 -0.001 0.000 0.833 29 D CB 0.272 41.074 40.800 0.003 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.470 30 D N -1.135 119.267 120.400 0.003 0.000 2.423 30 D HA 0.266 4.854 4.640 -0.087 0.000 0.235 30 D C -0.492 175.812 176.300 0.008 0.000 1.011 30 D CA -0.365 53.642 54.000 0.012 0.000 0.963 30 D CB 1.619 42.430 40.800 0.019 0.000 1.349 30 D HN -0.279 nan 8.370 nan 0.000 0.508 31 T N 0.611 115.174 114.554 0.015 0.000 2.744 31 T HA 0.443 4.740 4.350 -0.087 0.000 0.291 31 T C -0.162 174.548 174.700 0.017 0.000 0.957 31 T CA -0.474 61.633 62.100 0.012 0.000 1.002 31 T CB 0.676 69.553 68.868 0.016 0.000 0.919 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.666 125.584 119.914 0.007 0.000 2.443 32 V HA 0.516 4.584 4.120 -0.087 0.000 0.293 32 V C -0.310 175.783 176.094 -0.002 0.000 1.021 32 V CA -0.899 61.404 62.300 0.006 0.000 0.848 32 V CB 1.315 33.137 31.823 -0.002 0.000 0.998 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.829 124.051 121.223 -0.003 0.000 2.334 33 L HA 0.589 4.877 4.340 -0.087 0.000 0.273 33 L C 0.461 177.319 176.870 -0.020 0.000 1.013 33 L CA -0.778 54.053 54.840 -0.014 0.000 0.816 33 L CB 2.157 44.203 42.059 -0.022 0.000 1.278 33 L HN 0.600 nan 8.230 nan 0.000 0.431 34 E N 0.925 121.111 120.200 -0.024 0.000 2.436 34 E HA 0.090 4.388 4.350 -0.087 0.000 0.262 34 E C 0.219 176.797 176.600 -0.037 0.000 1.063 34 E CA 0.296 56.680 56.400 -0.027 0.000 0.944 34 E CB 0.396 30.082 29.700 -0.024 0.000 0.950 34 E HN 0.655 nan 8.360 nan 0.000 0.444 35 E N 3.373 123.549 120.200 -0.039 0.000 2.966 35 E HA 0.046 4.344 4.350 -0.087 0.000 0.254 35 E C 0.028 176.592 176.600 -0.059 0.000 0.923 35 E CA 1.352 57.721 56.400 -0.052 0.000 0.960 35 E CB -0.548 29.125 29.700 -0.046 0.000 0.901 35 E HN 0.450 nan 8.360 nan 0.000 0.525 36 M N 0.031 119.582 119.600 -0.081 0.000 2.562 36 M HA 0.493 4.921 4.480 -0.087 0.000 0.281 36 M C -1.296 174.924 176.300 -0.133 0.000 1.195 36 M CA -0.998 54.246 55.300 -0.093 0.000 0.888 36 M CB 1.896 34.440 32.600 -0.094 0.000 1.731 36 M HN 0.165 nan 8.290 nan 0.000 0.493 37 N N 1.986 120.618 118.700 -0.115 0.000 2.405 37 N HA 0.578 5.265 4.740 -0.087 0.000 0.260 37 N C -1.568 173.824 175.510 -0.197 0.000 1.152 37 N CA 0.040 53.016 53.050 -0.124 0.000 0.948 37 N CB 0.641 39.091 38.487 -0.062 0.000 1.111 37 N HN 0.500 nan 8.380 nan 0.000 0.485 38 L N 3.836 124.842 121.223 -0.361 0.000 2.342 38 L HA 0.655 4.943 4.340 -0.087 0.000 0.271 38 L C -1.918 174.801 176.870 -0.252 0.000 1.008 38 L CA -1.936 52.619 54.840 -0.475 0.000 0.818 38 L CB 1.788 43.227 42.059 -1.033 0.000 1.296 38 L HN 0.393 nan 8.230 nan 0.000 0.427 39 P HA 0.481 nan 4.420 nan 0.000 0.278 39 P C -0.073 177.347 177.300 0.200 0.000 1.258 39 P CA 0.062 63.200 63.100 0.064 0.000 0.811 39 P CB 1.208 32.929 31.700 0.035 0.000 1.063 40 G N 0.792 109.727 108.800 0.225 0.000 2.728 40 G HA2 -0.126 3.782 3.960 -0.087 0.000 0.294 40 G HA3 -0.126 3.782 3.960 -0.087 0.000 0.294 40 G C -1.057 174.025 174.900 0.304 0.000 1.342 40 G CA -0.570 44.665 45.100 0.226 0.000 0.866 40 G HN 0.735 nan 8.290 nan 0.000 0.534 41 K N 0.041 120.538 120.400 0.161 0.000 2.219 41 K HA 0.646 4.914 4.320 -0.087 0.000 0.258 41 K C 0.453 177.049 176.600 -0.007 0.000 1.008 41 K CA 0.236 56.533 56.287 0.016 0.000 0.928 41 K CB 0.799 33.254 32.500 -0.075 0.000 0.983 41 K HN 0.930 nan 8.250 nan 0.000 0.484 42 W N -2.006 119.134 121.300 -0.267 0.000 3.167 42 W HA 0.652 5.265 4.660 -0.079 0.000 0.324 42 W C -1.430 174.932 176.519 -0.262 0.000 1.230 42 W CA -1.099 55.959 57.345 -0.480 0.000 1.184 42 W CB 0.502 29.302 29.460 -1.099 0.000 1.414 42 W HN 0.600 nan 8.180 nan 0.000 0.551 43 K N 2.182 122.603 120.400 0.035 0.000 2.270 43 K HA 0.698 4.966 4.320 -0.087 0.000 0.255 43 K C -2.992 173.770 176.600 0.269 0.000 0.936 43 K CA -1.706 54.579 56.287 -0.003 0.000 0.809 43 K CB 0.929 33.410 32.500 -0.031 0.000 1.131 43 K HN 0.285 nan 8.250 nan 0.000 0.427 44 P HA 0.180 nan 4.420 nan 0.000 0.266 44 P C -0.831 176.552 177.300 0.138 0.000 1.195 44 P CA -0.003 63.260 63.100 0.272 0.000 0.768 44 P CB 0.532 32.356 31.700 0.207 0.000 0.838 45 K N 2.492 122.963 120.400 0.118 0.000 2.523 45 K HA 0.486 4.754 4.320 -0.087 0.000 0.257 45 K C -1.254 175.408 176.600 0.103 0.000 0.932 45 K CA -0.659 55.684 56.287 0.093 0.000 0.812 45 K CB 1.205 33.757 32.500 0.086 0.000 1.326 45 K HN 0.274 nan 8.250 nan 0.000 0.433 46 M N 5.925 125.597 119.600 0.120 0.000 2.129 46 M HA 0.398 4.826 4.480 -0.087 0.000 0.348 46 M C -0.246 176.248 176.300 0.323 0.000 1.116 46 M CA -0.676 54.743 55.300 0.198 0.000 1.022 46 M CB 0.533 33.205 32.600 0.121 0.000 1.599 46 M HN 0.616 nan 8.290 nan 0.000 0.449 47 I N -0.362 120.383 120.570 0.291 0.000 2.785 47 I HA 0.999 5.117 4.170 -0.087 0.000 0.302 47 I C -0.134 175.864 176.117 -0.199 0.000 1.069 47 I CA -0.853 60.524 61.300 0.128 0.000 1.045 47 I CB 2.458 40.479 38.000 0.035 0.000 1.236 47 I HN 0.636 nan 8.210 nan 0.000 0.429 48 G N 2.561 110.996 108.800 -0.609 0.000 2.557 48 G HA2 0.670 4.577 3.960 -0.087 0.000 0.310 48 G HA3 0.670 4.577 3.960 -0.087 0.000 0.310 48 G C -0.507 174.074 174.900 -0.532 0.000 1.328 48 G CA -0.519 43.840 45.100 -1.235 0.000 0.945 48 G HN 1.069 nan 8.290 nan 0.000 0.494 49 G N 0.689 109.259 108.800 -0.383 0.000 3.119 49 G HA2 0.442 4.350 3.960 -0.087 0.000 0.206 49 G HA3 0.442 4.350 3.960 -0.087 0.000 0.206 49 G C 0.886 175.685 174.900 -0.169 0.000 1.313 49 G CA -0.489 44.486 45.100 -0.208 0.000 1.010 49 G HN 0.705 nan 8.290 nan 0.000 0.578 50 L N -0.056 121.105 121.223 -0.103 0.000 2.083 50 L HA 0.172 4.459 4.340 -0.087 0.000 0.209 50 L C 2.366 179.202 176.870 -0.057 0.000 1.083 50 L CA 2.567 57.365 54.840 -0.070 0.000 0.752 50 L CB -0.308 41.721 42.059 -0.049 0.000 0.899 50 L HN 0.531 nan 8.230 nan 0.000 0.433 51 G N -1.708 107.059 108.800 -0.055 0.000 3.088 51 G HA2 0.485 4.392 3.960 -0.087 0.000 0.217 51 G HA3 0.485 4.392 3.960 -0.087 0.000 0.217 51 G C 0.547 175.438 174.900 -0.016 0.000 1.159 51 G CA 0.396 45.479 45.100 -0.028 0.000 0.760 51 G HN 0.810 nan 8.290 nan 0.000 0.550 52 G N -0.836 107.931 108.800 -0.054 0.000 2.293 52 G HA2 0.175 4.083 3.960 -0.087 0.000 0.282 52 G HA3 0.175 4.083 3.960 -0.087 0.000 0.282 52 G C -1.244 173.595 174.900 -0.101 0.000 1.299 52 G CA -1.136 43.965 45.100 0.001 0.000 1.018 52 G HN 0.117 nan 8.290 nan 0.000 0.478 53 F N 0.859 120.811 119.950 0.003 0.000 2.425 53 F HA 0.793 5.267 4.527 -0.088 0.000 0.331 53 F C 1.083 176.885 175.800 0.005 0.000 1.085 53 F CA -0.325 57.678 58.000 0.005 0.000 1.028 53 F CB 1.705 40.709 39.000 0.007 0.000 1.177 53 F HN 0.608 nan 8.300 nan 0.000 0.487 54 I N -0.674 119.995 120.570 0.164 0.000 2.892 54 I HA 0.554 4.672 4.170 -0.087 0.000 0.306 54 I C -1.115 175.070 176.117 0.114 0.000 1.078 54 I CA -1.163 60.200 61.300 0.105 0.000 1.032 54 I CB 2.182 40.208 38.000 0.043 0.000 1.229 54 I HN 0.424 nan 8.210 nan 0.000 0.435 55 K N 3.907 124.354 120.400 0.079 0.000 2.227 55 K HA 0.629 4.896 4.320 -0.087 0.000 0.280 55 K C -0.797 175.825 176.600 0.038 0.000 1.041 55 K CA -0.576 55.752 56.287 0.069 0.000 0.905 55 K CB 1.428 33.964 32.500 0.060 0.000 1.068 55 K HN 0.664 nan 8.250 nan 0.000 0.470 56 V N 0.925 120.864 119.914 0.041 0.000 3.074 56 V HA 0.613 4.680 4.120 -0.087 0.000 0.314 56 V C -0.776 175.314 176.094 -0.007 0.000 1.117 56 V CA -1.274 61.031 62.300 0.008 0.000 1.014 56 V CB 1.744 33.583 31.823 0.027 0.000 1.057 56 V HN 0.737 nan 8.190 nan 0.000 0.438 57 R N 1.662 122.108 120.500 -0.090 0.000 2.229 57 R HA 0.435 4.723 4.340 -0.087 0.000 0.328 57 R C -0.475 175.813 176.300 -0.021 0.000 1.009 57 R CA -0.362 55.636 56.100 -0.171 0.000 0.864 57 R CB 1.502 31.419 30.300 -0.639 0.000 1.085 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.555 123.378 119.800 0.038 0.000 2.296 58 Q HA 0.177 4.465 4.340 -0.087 0.000 0.257 58 Q C -1.386 174.588 176.000 -0.044 0.000 0.942 58 Q CA -0.318 55.517 55.803 0.053 0.000 0.939 58 Q CB 0.664 29.444 28.738 0.069 0.000 1.198 58 Q HN 0.496 nan 8.270 nan 0.000 0.429 59 Y N 2.104 122.477 120.300 0.123 0.000 2.409 59 Y HA 0.368 4.917 4.550 -0.002 0.000 0.339 59 Y C -0.211 175.737 175.900 0.079 0.000 1.033 59 Y CA -0.749 57.424 58.100 0.123 0.000 1.094 59 Y CB 1.701 40.215 38.460 0.090 0.000 1.210 59 Y HN 0.597 nan 8.280 nan 0.000 0.456 60 D N 1.918 122.444 120.400 0.209 0.000 2.299 60 D HA 0.197 4.785 4.640 -0.087 0.000 0.243 60 D C -0.592 175.778 176.300 0.117 0.000 0.982 60 D CA -0.338 53.740 54.000 0.129 0.000 0.924 60 D CB 1.454 42.305 40.800 0.084 0.000 1.238 60 D HN 0.463 nan 8.370 nan 0.000 0.484 61 Q N 0.292 120.141 119.800 0.082 0.000 2.452 61 Q HA -0.159 4.128 4.340 -0.087 0.000 0.318 61 Q C -0.629 175.408 176.000 0.062 0.000 1.386 61 Q CA 0.645 56.486 55.803 0.063 0.000 0.872 61 Q CB -1.258 27.514 28.738 0.055 0.000 1.151 61 Q HN 0.399 nan 8.270 nan 0.000 0.417 62 I N 1.246 121.853 120.570 0.061 0.000 2.321 62 I HA 0.289 4.406 4.170 -0.087 0.000 0.291 62 I C -1.901 174.230 176.117 0.024 0.000 0.998 62 I CA -2.571 58.752 61.300 0.039 0.000 1.227 62 I CB 0.995 39.014 38.000 0.031 0.000 1.368 62 I HN -0.126 nan 8.210 nan 0.000 0.466 63 P HA 0.187 nan 4.420 nan 0.000 0.271 63 P C -0.675 176.629 177.300 0.006 0.000 1.226 63 P CA 0.001 63.108 63.100 0.012 0.000 0.765 63 P CB 0.694 32.400 31.700 0.009 0.000 0.835 64 V N 3.383 123.305 119.914 0.012 0.000 2.588 64 V HA 0.319 4.386 4.120 -0.087 0.000 0.304 64 V C 0.089 176.195 176.094 0.021 0.000 1.042 64 V CA -0.657 61.649 62.300 0.011 0.000 0.877 64 V CB 2.064 33.893 31.823 0.010 0.000 0.996 64 V HN 0.456 nan 8.190 nan 0.000 0.425 65 E N 4.355 124.567 120.200 0.019 0.000 2.134 65 E HA 0.592 4.890 4.350 -0.087 0.000 0.278 65 E C -1.380 175.242 176.600 0.037 0.000 0.959 65 E CA -0.506 55.913 56.400 0.032 0.000 0.783 65 E CB 1.249 30.964 29.700 0.024 0.000 1.095 65 E HN 0.640 nan 8.360 nan 0.000 0.399 66 I N 4.095 124.700 120.570 0.059 0.000 2.448 66 I HA 0.178 4.295 4.170 -0.087 0.000 0.281 66 I C -0.231 175.934 176.117 0.080 0.000 1.027 66 I CA -0.824 60.503 61.300 0.044 0.000 1.111 66 I CB 1.279 39.287 38.000 0.014 0.000 1.236 66 I HN 0.674 nan 8.210 nan 0.000 0.452 67 C N 5.372 124.713 119.300 0.068 0.000 4.056 67 C HA -0.153 4.255 4.460 -0.087 0.000 0.302 67 C C 1.725 176.839 174.990 0.206 0.000 1.356 67 C CA 0.735 59.813 59.018 0.101 0.000 2.074 67 C CB -2.477 25.298 27.740 0.058 0.000 1.328 67 C HN 1.318 nan 8.230 nan 0.000 0.684 68 G N -0.924 107.952 108.800 0.127 0.000 2.245 68 G HA2 -0.284 3.624 3.960 -0.087 0.000 0.264 68 G HA3 -0.284 3.624 3.960 -0.087 0.000 0.264 68 G C -0.224 174.701 174.900 0.042 0.000 0.985 68 G CA 0.859 46.003 45.100 0.073 0.000 0.625 68 G HN 0.898 nan 8.290 nan 0.000 0.536 69 H N 1.502 120.573 119.070 0.002 0.000 2.668 69 H HA 0.621 5.122 4.556 -0.091 0.000 0.303 69 H C 0.739 176.068 175.328 0.002 0.000 1.074 69 H CA 0.770 56.819 56.048 0.002 0.000 1.406 69 H CB 0.938 30.702 29.762 0.002 0.000 1.442 69 H HN 0.688 nan 8.280 nan 0.000 0.482 70 K N 2.466 122.909 120.400 0.072 0.000 2.205 70 K HA 0.632 4.900 4.320 -0.087 0.000 0.279 70 K C -0.530 176.104 176.600 0.055 0.000 1.027 70 K CA -0.554 55.761 56.287 0.048 0.000 0.932 70 K CB 1.001 33.511 32.500 0.018 0.000 1.032 70 K HN 0.442 nan 8.250 nan 0.000 0.466 71 V N 2.197 122.137 119.914 0.045 0.000 3.007 71 V HA 0.665 4.733 4.120 -0.087 0.000 0.311 71 V C -1.074 175.038 176.094 0.030 0.000 1.120 71 V CA -0.804 61.520 62.300 0.040 0.000 0.980 71 V CB 2.065 33.912 31.823 0.040 0.000 1.033 71 V HN 0.832 nan 8.190 nan 0.000 0.429 72 I N 2.717 123.304 120.570 0.029 0.000 2.512 72 I HA 0.808 4.926 4.170 -0.087 0.000 0.287 72 I C 0.248 176.384 176.117 0.032 0.000 1.069 72 I CA -0.084 61.233 61.300 0.029 0.000 1.056 72 I CB 1.926 39.942 38.000 0.027 0.000 1.229 72 I HN 0.806 nan 8.210 nan 0.000 0.429 73 G N 3.069 111.891 108.800 0.037 0.000 2.561 73 G HA2 0.360 4.268 3.960 -0.087 0.000 0.310 73 G HA3 0.360 4.268 3.960 -0.087 0.000 0.310 73 G C -1.272 173.662 174.900 0.057 0.000 1.292 73 G CA -0.471 44.654 45.100 0.042 0.000 0.811 73 G HN 0.289 nan 8.290 nan 0.000 0.482 74 T N 0.478 115.067 114.554 0.058 0.000 2.814 74 T HA 0.482 4.779 4.350 -0.087 0.000 0.297 74 T C -0.227 174.520 174.700 0.078 0.000 0.956 74 T CA 0.162 62.308 62.100 0.077 0.000 1.123 74 T CB 1.034 69.941 68.868 0.065 0.000 0.902 74 T HN 0.519 nan 8.240 nan 0.000 0.528 75 V N 5.552 125.534 119.914 0.113 0.000 2.531 75 V HA 0.424 4.492 4.120 -0.087 0.000 0.301 75 V C -0.215 175.970 176.094 0.152 0.000 1.034 75 V CA -0.887 61.474 62.300 0.101 0.000 0.865 75 V CB 1.658 33.522 31.823 0.069 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 5.113 126.396 121.223 0.101 0.000 2.309 76 L HA 0.728 5.016 4.340 -0.087 0.000 0.282 76 L C -0.699 176.213 176.870 0.070 0.000 1.036 76 L CA -0.811 54.086 54.840 0.096 0.000 0.806 76 L CB 1.840 43.934 42.059 0.059 0.000 1.220 76 L HN 0.337 nan 8.230 nan 0.000 0.429 77 V N 1.823 121.780 119.914 0.071 0.000 2.531 77 V HA 0.928 4.995 4.120 -0.087 0.000 0.301 77 V C 0.279 176.362 176.094 -0.018 0.000 1.034 77 V CA -0.288 62.025 62.300 0.022 0.000 0.865 77 V CB 1.402 33.245 31.823 0.034 0.000 0.995 77 V HN 1.018 nan 8.190 nan 0.000 0.424 78 G N 4.787 113.573 108.800 -0.024 0.000 2.428 78 G HA2 0.540 4.447 3.960 -0.087 0.000 0.304 78 G HA3 0.540 4.447 3.960 -0.087 0.000 0.304 78 G C -3.199 171.688 174.900 -0.022 0.000 1.303 78 G CA -0.584 44.499 45.100 -0.028 0.000 0.825 78 G HN 0.411 nan 8.290 nan 0.000 0.484 79 P HA 0.229 nan 4.420 nan 0.000 0.225 79 P C -0.082 177.211 177.300 -0.012 0.000 1.813 79 P CA 0.188 63.279 63.100 -0.014 0.000 1.013 79 P CB 0.255 31.950 31.700 -0.009 0.000 1.961 80 T N 2.348 116.894 114.554 -0.014 0.000 2.882 80 T HA 0.334 4.632 4.350 -0.087 0.000 0.287 80 T C -1.206 173.485 174.700 -0.015 0.000 0.992 80 T CA -2.096 59.994 62.100 -0.016 0.000 1.076 80 T CB 0.873 69.731 68.868 -0.017 0.000 0.961 80 T HN 0.075 nan 8.240 nan 0.000 0.490 81 P HA 0.093 nan 4.420 nan 0.000 0.229 81 P C 0.214 177.506 177.300 -0.013 0.000 1.160 81 P CA 0.467 63.559 63.100 -0.013 0.000 0.777 81 P CB -0.076 31.616 31.700 -0.013 0.000 0.814 82 V N -3.322 116.583 119.914 -0.015 0.000 2.876 82 V HA 0.553 4.621 4.120 -0.087 0.000 0.312 82 V C -0.752 175.334 176.094 -0.015 0.000 1.085 82 V CA -1.377 60.915 62.300 -0.014 0.000 0.945 82 V CB 1.859 33.673 31.823 -0.014 0.000 1.017 82 V HN -0.217 nan 8.190 nan 0.000 0.428 83 N N 3.094 121.786 118.700 -0.014 0.000 2.475 83 N HA 0.500 5.188 4.740 -0.087 0.000 0.267 83 N C -0.781 174.721 175.510 -0.013 0.000 1.169 83 N CA 0.234 53.276 53.050 -0.014 0.000 0.947 83 N CB 1.323 39.802 38.487 -0.014 0.000 1.061 83 N HN 0.749 nan 8.380 nan 0.000 0.466 84 I N 3.332 123.895 120.570 -0.012 0.000 2.418 84 I HA 0.263 4.380 4.170 -0.087 0.000 0.287 84 I C -0.241 175.870 176.117 -0.010 0.000 1.008 84 I CA -0.687 60.605 61.300 -0.013 0.000 1.104 84 I CB 1.567 39.558 38.000 -0.015 0.000 1.264 84 I HN 0.181 nan 8.210 nan 0.000 0.438 85 I N 5.913 126.476 120.570 -0.012 0.000 2.301 85 I HA 0.333 4.451 4.170 -0.087 0.000 0.292 85 I C 0.898 177.009 176.117 -0.011 0.000 1.046 85 I CA 0.105 61.399 61.300 -0.010 0.000 1.282 85 I CB 0.411 38.403 38.000 -0.014 0.000 1.409 85 I HN 0.587 nan 8.210 nan 0.000 0.484 86 G N 5.735 114.531 108.800 -0.006 0.000 2.557 86 G HA2 0.376 4.284 3.960 -0.087 0.000 0.302 86 G HA3 0.376 4.284 3.960 -0.087 0.000 0.302 86 G C 0.852 175.749 174.900 -0.004 0.000 1.311 86 G CA -0.534 44.563 45.100 -0.006 0.000 1.030 86 G HN 0.555 nan 8.290 nan 0.000 0.509 87 R N 0.052 120.550 120.500 -0.003 0.000 2.152 87 R HA -0.117 4.170 4.340 -0.087 0.000 0.232 87 R C 2.427 178.728 176.300 0.003 0.000 1.117 87 R CA 1.297 57.396 56.100 -0.002 0.000 0.981 87 R CB -0.112 30.188 30.300 -0.001 0.000 0.870 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 N N 1.172 119.876 118.700 0.007 0.000 2.205 88 N HA -0.197 4.491 4.740 -0.087 0.000 0.186 88 N C 1.517 177.034 175.510 0.012 0.000 1.015 88 N CA 1.468 54.526 53.050 0.013 0.000 0.862 88 N CB -0.272 38.226 38.487 0.019 0.000 0.986 88 N HN 0.292 nan 8.380 nan 0.000 0.429 89 L N -0.277 120.951 121.223 0.008 0.000 2.463 89 L HA 0.218 4.506 4.340 -0.087 0.000 0.219 89 L C 2.322 179.190 176.870 -0.004 0.000 1.088 89 L CA 0.035 54.879 54.840 0.007 0.000 0.849 89 L CB -0.107 41.956 42.059 0.007 0.000 1.012 89 L HN 0.004 nan 8.230 nan 0.000 0.468 90 L N -0.011 121.206 121.223 -0.010 0.000 2.156 90 L HA -0.130 4.158 4.340 -0.087 0.000 0.208 90 L C 2.829 179.688 176.870 -0.018 0.000 1.095 90 L CA 1.672 56.498 54.840 -0.023 0.000 0.770 90 L CB -0.920 41.125 42.059 -0.023 0.000 0.914 90 L HN 0.397 nan 8.230 nan 0.000 0.439 91 T N -2.983 111.567 114.554 -0.006 0.000 2.746 91 T HA -0.259 4.038 4.350 -0.087 0.000 0.267 91 T C 1.795 176.499 174.700 0.005 0.000 1.039 91 T CA 1.129 63.229 62.100 -0.001 0.000 1.142 91 T CB -0.393 68.477 68.868 0.004 0.000 0.866 91 T HN 0.347 nan 8.240 nan 0.000 0.444 92 Q N 0.965 120.771 119.800 0.011 0.000 2.170 92 Q HA 0.005 4.293 4.340 -0.087 0.000 0.203 92 Q C 2.423 178.445 176.000 0.036 0.000 0.976 92 Q CA 1.519 57.336 55.803 0.023 0.000 0.858 92 Q CB -0.504 28.250 28.738 0.026 0.000 0.907 92 Q HN 0.864 nan 8.270 nan 0.000 0.433 93 I N -4.254 116.324 120.570 0.012 0.000 3.684 93 I HA 0.296 4.414 4.170 -0.087 0.000 0.304 93 I C 0.839 176.945 176.117 -0.017 0.000 1.278 93 I CA 0.695 61.993 61.300 -0.004 0.000 1.272 93 I CB 0.047 37.960 38.000 -0.145 0.000 1.029 93 I HN 0.155 nan 8.210 nan 0.000 0.458 94 G N 1.395 110.193 108.800 -0.004 0.000 2.142 94 G HA2 -0.262 3.646 3.960 -0.087 0.000 0.225 94 G HA3 -0.262 3.646 3.960 -0.087 0.000 0.225 94 G C 0.103 174.991 174.900 -0.021 0.000 1.015 94 G CA -0.023 45.078 45.100 0.001 0.000 0.716 94 G HN 0.529 nan 8.290 nan 0.000 0.508 95 C N 2.025 121.304 119.300 -0.034 0.000 2.514 95 C HA 0.812 5.220 4.460 -0.087 0.000 0.392 95 C C 1.199 176.174 174.990 -0.025 0.000 1.294 95 C CA 0.771 59.765 59.018 -0.041 0.000 1.957 95 C CB -0.309 27.402 27.740 -0.049 0.000 2.541 95 C HN 1.003 nan 8.230 nan 0.000 0.569 96 T N 4.223 118.763 114.554 -0.023 0.000 2.916 96 T HA 0.597 4.894 4.350 -0.087 0.000 0.292 96 T C -0.836 173.858 174.700 -0.009 0.000 1.055 96 T CA -0.788 61.302 62.100 -0.018 0.000 1.009 96 T CB 1.070 69.922 68.868 -0.025 0.000 1.118 96 T HN 0.558 nan 8.240 nan 0.000 0.497 97 L N 2.534 123.762 121.223 0.007 0.000 2.264 97 L HA 0.498 4.786 4.340 -0.087 0.000 0.289 97 L C -0.629 176.261 176.870 0.033 0.000 1.044 97 L CA -0.825 54.043 54.840 0.046 0.000 0.807 97 L CB 0.751 42.870 42.059 0.099 0.000 1.192 97 L HN 0.656 nan 8.230 nan 0.000 0.425 98 N N 4.669 123.393 118.700 0.041 0.000 2.372 98 N HA 0.669 5.356 4.740 -0.087 0.000 0.285 98 N C -0.888 174.675 175.510 0.087 0.000 1.008 98 N CA -0.380 52.653 53.050 -0.030 0.000 0.880 98 N CB 1.687 40.152 38.487 -0.038 0.000 1.239 98 N HN 0.348 nan 8.380 nan 0.000 0.484 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.474 4.527 -0.088 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574