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 3ekt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.848 120.664 119.800 0.027 0.000 2.325 2 Q HA 0.695 5.033 4.340 -0.005 0.000 0.262 2 Q C -1.219 174.800 176.000 0.032 0.000 0.968 2 Q CA -0.563 55.255 55.803 0.027 0.000 0.877 2 Q CB 0.828 29.585 28.738 0.033 0.000 1.253 2 Q HN 0.406 nan 8.270 nan 0.000 0.448 3 I N 4.207 124.792 120.570 0.025 0.000 2.355 3 I HA 0.275 4.443 4.170 -0.005 0.000 0.288 3 I C 0.416 176.550 176.117 0.028 0.000 0.999 3 I CA -0.745 60.572 61.300 0.028 0.000 1.163 3 I CB 1.765 39.772 38.000 0.011 0.000 1.316 3 I HN 0.728 nan 8.210 nan 0.000 0.454 4 T N 3.710 118.299 114.554 0.058 0.000 2.847 4 T HA 0.507 4.854 4.350 -0.005 0.000 0.279 4 T C 0.423 175.119 174.700 -0.008 0.000 0.984 4 T CA -0.604 61.524 62.100 0.047 0.000 0.988 4 T CB 1.384 70.367 68.868 0.190 0.000 1.040 4 T HN 0.493 nan 8.240 nan 0.000 0.528 5 L N -0.241 120.881 121.223 -0.169 0.000 3.066 5 L HA 0.333 4.670 4.340 -0.005 0.000 0.265 5 L C 1.023 177.752 176.870 -0.235 0.000 1.232 5 L CA -0.575 54.150 54.840 -0.191 0.000 1.031 5 L CB -0.165 41.756 42.059 -0.229 0.000 1.379 5 L HN 0.760 nan 8.230 nan 0.000 0.563 6 W N 1.559 122.855 121.300 -0.007 0.000 2.425 6 W HA -0.069 4.588 4.660 -0.004 0.000 0.277 6 W C 1.529 178.044 176.519 -0.007 0.000 1.231 6 W CA 0.699 58.040 57.345 -0.007 0.000 1.248 6 W CB -0.038 29.419 29.460 -0.005 0.000 1.117 6 W HN 0.054 nan 8.180 nan 0.000 0.568 7 K N 0.888 121.395 120.400 0.178 0.000 2.295 7 K HA 0.568 4.885 4.320 -0.005 0.000 0.239 7 K C -0.241 176.386 176.600 0.044 0.000 0.991 7 K CA -1.104 55.243 56.287 0.101 0.000 0.845 7 K CB 0.412 32.969 32.500 0.095 0.000 1.197 7 K HN -0.019 nan 8.250 nan 0.000 0.441 8 R N 2.017 122.534 120.500 0.028 0.000 2.538 8 R HA 0.104 4.441 4.340 -0.005 0.000 0.282 8 R C -1.896 174.410 176.300 0.009 0.000 1.009 8 R CA -1.179 54.926 56.100 0.009 0.000 1.063 8 R CB 0.349 30.653 30.300 0.006 0.000 0.945 8 R HN 0.498 nan 8.270 nan 0.000 0.414 9 P HA 0.087 nan 4.420 nan 0.000 0.237 9 P C -0.615 176.685 177.300 -0.001 0.000 1.788 9 P CA 0.257 63.356 63.100 -0.001 0.000 1.061 9 P CB -0.021 31.672 31.700 -0.012 0.000 1.967 10 I N 2.636 123.209 120.570 0.005 0.000 2.353 10 I HA 0.282 4.449 4.170 -0.005 0.000 0.293 10 I C 0.681 176.802 176.117 0.006 0.000 0.992 10 I CA -0.731 60.571 61.300 0.004 0.000 1.268 10 I CB 1.826 39.829 38.000 0.005 0.000 1.387 10 I HN 0.072 nan 8.210 nan 0.000 0.478 11 V N 1.432 121.348 119.914 0.003 0.000 3.102 11 V HA 0.612 4.729 4.120 -0.005 0.000 0.312 11 V C -0.189 175.909 176.094 0.007 0.000 1.135 11 V CA -0.619 61.686 62.300 0.007 0.000 1.022 11 V CB 1.738 33.564 31.823 0.004 0.000 1.056 11 V HN 0.606 nan 8.190 nan 0.000 0.436 12 T N 4.152 118.713 114.554 0.012 0.000 2.817 12 T HA 0.661 5.008 4.350 -0.005 0.000 0.293 12 T C 0.012 174.720 174.700 0.013 0.000 0.964 12 T CA 0.134 62.240 62.100 0.010 0.000 1.085 12 T CB 0.450 69.325 68.868 0.012 0.000 0.921 12 T HN 0.926 nan 8.240 nan 0.000 0.502 13 I N -1.289 119.285 120.570 0.007 0.000 2.846 13 I HA 0.961 5.128 4.170 -0.005 0.000 0.307 13 I C -0.147 175.972 176.117 0.003 0.000 1.053 13 I CA -1.612 59.693 61.300 0.008 0.000 1.050 13 I CB 1.802 39.803 38.000 0.003 0.000 1.239 13 I HN 0.551 nan 8.210 nan 0.000 0.439 14 R N 4.149 124.651 120.500 0.004 0.000 2.480 14 R HA 0.897 5.234 4.340 -0.005 0.000 0.306 14 R C -1.510 174.785 176.300 -0.008 0.000 0.958 14 R CA -0.540 55.558 56.100 -0.002 0.000 0.861 14 R CB 1.282 31.583 30.300 0.001 0.000 1.171 14 R HN 0.901 nan 8.270 nan 0.000 0.445 15 I N 0.613 121.172 120.570 -0.018 0.000 2.722 15 I HA 0.570 4.737 4.170 -0.005 0.000 0.292 15 I C 0.935 177.028 176.117 -0.039 0.000 1.267 15 I CA 0.074 61.357 61.300 -0.028 0.000 1.036 15 I CB 2.364 40.343 38.000 -0.035 0.000 1.281 15 I HN 1.149 nan 8.210 nan 0.000 0.423 16 G N 4.712 113.486 108.800 -0.044 0.000 2.379 16 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.297 16 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.297 16 G C 1.052 175.933 174.900 -0.032 0.000 1.004 16 G CA 0.718 45.790 45.100 -0.046 0.000 0.921 16 G HN 2.153 nan 8.290 nan 0.000 0.511 17 G N -2.066 106.721 108.800 -0.022 0.000 2.155 17 G HA2 -0.273 3.685 3.960 -0.005 0.000 0.257 17 G HA3 -0.273 3.685 3.960 -0.005 0.000 0.257 17 G C 0.249 175.140 174.900 -0.016 0.000 0.983 17 G CA 1.114 46.204 45.100 -0.016 0.000 0.676 17 G HN 1.150 nan 8.290 nan 0.000 0.528 18 Q N -0.678 119.109 119.800 -0.021 0.000 2.274 18 Q HA 0.677 5.015 4.340 -0.005 0.000 0.260 18 Q C 0.091 176.083 176.000 -0.015 0.000 0.974 18 Q CA -0.801 54.991 55.803 -0.019 0.000 0.876 18 Q CB 1.936 30.659 28.738 -0.026 0.000 1.297 18 Q HN 0.321 nan 8.270 nan 0.000 0.446 19 L N 2.533 123.750 121.223 -0.011 0.000 2.290 19 L HA 0.421 4.758 4.340 -0.005 0.000 0.284 19 L C -0.098 176.767 176.870 -0.009 0.000 1.078 19 L CA -0.020 54.816 54.840 -0.007 0.000 0.815 19 L CB 0.539 42.596 42.059 -0.004 0.000 1.162 19 L HN 0.434 nan 8.230 nan 0.000 0.435 20 K N 2.357 122.752 120.400 -0.008 0.000 2.444 20 K HA 0.527 4.845 4.320 -0.005 0.000 0.252 20 K C -1.127 175.470 176.600 -0.005 0.000 0.993 20 K CA -0.921 55.360 56.287 -0.009 0.000 0.847 20 K CB 2.442 34.933 32.500 -0.015 0.000 1.340 20 K HN 0.432 nan 8.250 nan 0.000 0.446 21 E N 0.304 120.501 120.200 -0.005 0.000 2.214 21 E HA 0.645 4.992 4.350 -0.005 0.000 0.274 21 E C -1.240 175.357 176.600 -0.004 0.000 0.977 21 E CA -0.787 55.612 56.400 -0.002 0.000 0.827 21 E CB 1.912 31.612 29.700 -0.001 0.000 1.130 21 E HN 0.568 nan 8.360 nan 0.000 0.394 22 A N 2.058 124.876 122.820 -0.003 0.000 2.606 22 A HA 0.518 4.835 4.320 -0.005 0.000 0.293 22 A C -1.850 175.731 177.584 -0.005 0.000 1.082 22 A CA -0.698 51.336 52.037 -0.005 0.000 0.685 22 A CB 1.158 20.155 19.000 -0.006 0.000 1.284 22 A HN 0.444 nan 8.150 nan 0.000 0.408 23 L N 1.309 122.528 121.223 -0.007 0.000 2.275 23 L HA 0.548 4.885 4.340 -0.005 0.000 0.288 23 L C -0.647 176.216 176.870 -0.011 0.000 1.046 23 L CA -0.285 54.550 54.840 -0.008 0.000 0.805 23 L CB 0.774 42.828 42.059 -0.009 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 4.993 126.208 121.223 -0.013 0.000 2.385 24 L HA 0.256 4.593 4.340 -0.005 0.000 0.281 24 L C -0.413 176.446 176.870 -0.018 0.000 1.106 24 L CA 0.063 54.893 54.840 -0.017 0.000 0.856 24 L CB 0.218 42.264 42.059 -0.022 0.000 1.186 24 L HN 0.578 nan 8.230 nan 0.000 0.453 25 D N 1.888 122.279 120.400 -0.015 0.000 2.375 25 D HA 0.096 4.733 4.640 -0.005 0.000 0.259 25 D C 1.122 177.415 176.300 -0.013 0.000 1.235 25 D CA -0.379 53.612 54.000 -0.015 0.000 0.924 25 D CB 1.350 42.143 40.800 -0.012 0.000 1.143 25 D HN 0.572 nan 8.370 nan 0.000 0.529 26 T N -0.478 114.067 114.554 -0.015 0.000 3.007 26 T HA 0.024 4.371 4.350 -0.005 0.000 0.270 26 T C 1.690 176.384 174.700 -0.009 0.000 1.107 26 T CA 0.754 62.848 62.100 -0.010 0.000 1.118 26 T CB 0.092 68.954 68.868 -0.010 0.000 0.889 26 T HN 0.284 nan 8.240 nan 0.000 0.506 27 G N 0.594 109.386 108.800 -0.014 0.000 2.985 27 G HA2 0.500 4.457 3.960 -0.005 0.000 0.209 27 G HA3 0.500 4.457 3.960 -0.005 0.000 0.209 27 G C 0.441 175.336 174.900 -0.008 0.000 1.165 27 G CA 0.027 45.119 45.100 -0.014 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.405 123.222 122.820 -0.005 0.000 2.276 28 A HA 0.531 4.848 4.320 -0.005 0.000 0.316 28 A C 0.693 178.281 177.584 0.006 0.000 1.229 28 A CA -0.478 51.560 52.037 0.001 0.000 0.851 28 A CB 0.874 19.875 19.000 0.001 0.000 1.165 28 A HN 0.035 nan 8.150 nan 0.000 0.513 29 D N 0.895 121.302 120.400 0.011 0.000 2.144 29 D HA -0.050 4.587 4.640 -0.005 0.000 0.199 29 D C -0.123 176.188 176.300 0.018 0.000 0.984 29 D CA 1.604 55.613 54.000 0.015 0.000 0.834 29 D CB 0.249 41.061 40.800 0.020 0.000 0.955 29 D HN 0.624 nan 8.370 nan 0.000 0.465 30 D N -0.552 119.860 120.400 0.020 0.000 2.527 30 D HA 0.207 4.844 4.640 -0.005 0.000 0.233 30 D C -0.427 175.886 176.300 0.022 0.000 1.063 30 D CA -0.336 53.679 54.000 0.025 0.000 0.880 30 D CB 1.777 42.597 40.800 0.033 0.000 1.457 30 D HN -0.267 nan 8.370 nan 0.000 0.475 31 T N 0.779 115.348 114.554 0.024 0.000 2.794 31 T HA 0.367 4.714 4.350 -0.005 0.000 0.296 31 T C 0.067 174.781 174.700 0.025 0.000 0.949 31 T CA -0.298 61.814 62.100 0.020 0.000 1.101 31 T CB 0.556 69.436 68.868 0.019 0.000 0.905 31 T HN 0.050 nan 8.240 nan 0.000 0.516 32 V N 5.664 125.587 119.914 0.016 0.000 2.483 32 V HA 0.502 4.620 4.120 -0.005 0.000 0.297 32 V C -0.283 175.814 176.094 0.004 0.000 1.027 32 V CA -0.889 61.421 62.300 0.016 0.000 0.855 32 V CB 1.513 33.345 31.823 0.015 0.000 0.995 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 L N 2.836 124.058 121.223 -0.001 0.000 2.333 33 L HA 0.608 4.945 4.340 -0.005 0.000 0.269 33 L C 0.400 177.258 176.870 -0.019 0.000 1.010 33 L CA -0.815 54.017 54.840 -0.014 0.000 0.818 33 L CB 2.234 44.277 42.059 -0.026 0.000 1.306 33 L HN 0.609 nan 8.230 nan 0.000 0.430 34 E N 0.632 120.819 120.200 -0.022 0.000 2.422 34 E HA -0.029 4.318 4.350 -0.005 0.000 0.260 34 E C -0.411 176.167 176.600 -0.036 0.000 1.108 34 E CA -0.267 56.118 56.400 -0.024 0.000 0.943 34 E CB 0.468 30.156 29.700 -0.021 0.000 0.961 34 E HN 0.329 nan 8.360 nan 0.000 0.443 35 E N 2.008 122.185 120.200 -0.037 0.000 2.765 35 E HA -0.084 4.263 4.350 -0.005 0.000 0.256 35 E C -0.626 175.940 176.600 -0.056 0.000 0.935 35 E CA 0.983 57.353 56.400 -0.049 0.000 0.954 35 E CB 0.032 29.706 29.700 -0.043 0.000 0.908 35 E HN 0.427 nan 8.360 nan 0.000 0.500 36 M N 1.549 121.102 119.600 -0.077 0.000 2.880 36 M HA 0.448 4.926 4.480 -0.005 0.000 0.269 36 M C -1.259 174.970 176.300 -0.117 0.000 1.248 36 M CA -0.881 54.367 55.300 -0.087 0.000 0.821 36 M CB 1.559 34.102 32.600 -0.095 0.000 1.650 36 M HN 0.154 nan 8.290 nan 0.000 0.479 37 N N 0.644 119.278 118.700 -0.109 0.000 2.426 37 N HA 0.732 5.469 4.740 -0.005 0.000 0.275 37 N C -1.615 173.782 175.510 -0.189 0.000 1.019 37 N CA -0.585 52.395 53.050 -0.115 0.000 0.941 37 N CB 1.653 40.106 38.487 -0.056 0.000 1.123 37 N HN 0.396 nan 8.380 nan 0.000 0.486 38 L N 2.502 123.545 121.223 -0.301 0.000 2.370 38 L HA 0.629 4.966 4.340 -0.005 0.000 0.266 38 L C -2.096 174.701 176.870 -0.121 0.000 1.002 38 L CA -1.905 52.717 54.840 -0.364 0.000 0.818 38 L CB 2.072 43.613 42.059 -0.862 0.000 1.325 38 L HN 0.380 nan 8.230 nan 0.000 0.418 39 P HA 0.484 nan 4.420 nan 0.000 0.277 39 P C -0.082 177.339 177.300 0.201 0.000 1.240 39 P CA 0.159 63.313 63.100 0.091 0.000 0.798 39 P CB 1.506 33.236 31.700 0.049 0.000 0.979 40 G N -0.867 108.060 108.800 0.211 0.000 2.610 40 G HA2 0.276 4.234 3.960 -0.005 0.000 0.304 40 G HA3 0.276 4.234 3.960 -0.005 0.000 0.304 40 G C -0.410 174.641 174.900 0.252 0.000 1.309 40 G CA -0.254 44.966 45.100 0.201 0.000 0.906 40 G HN 0.722 nan 8.290 nan 0.000 0.521 41 K N -0.209 120.272 120.400 0.135 0.000 2.202 41 K HA 0.703 5.020 4.320 -0.005 0.000 0.264 41 K C 0.335 176.936 176.600 0.002 0.000 1.010 41 K CA 0.666 56.958 56.287 0.008 0.000 0.940 41 K CB 0.687 33.145 32.500 -0.070 0.000 0.983 41 K HN 1.933 nan 8.250 nan 0.000 0.475 42 W N -1.792 119.353 121.300 -0.259 0.000 3.127 42 W HA 0.716 5.376 4.660 -0.001 0.000 0.330 42 W C -0.547 175.808 176.519 -0.273 0.000 1.187 42 W CA -0.893 56.162 57.345 -0.484 0.000 1.198 42 W CB 0.410 29.229 29.460 -1.069 0.000 1.408 42 W HN 0.848 nan 8.180 nan 0.000 0.529 43 K N 2.941 123.366 120.400 0.041 0.000 2.207 43 K HA 0.672 4.989 4.320 -0.005 0.000 0.255 43 K C -2.863 173.895 176.600 0.265 0.000 0.941 43 K CA -1.724 54.560 56.287 -0.005 0.000 0.825 43 K CB 0.898 33.375 32.500 -0.038 0.000 1.119 43 K HN 0.370 nan 8.250 nan 0.000 0.430 44 P HA 0.222 nan 4.420 nan 0.000 0.271 44 P C -1.014 176.357 177.300 0.118 0.000 1.216 44 P CA -0.027 63.230 63.100 0.261 0.000 0.771 44 P CB 0.773 32.597 31.700 0.207 0.000 0.864 45 K N 2.903 123.360 120.400 0.096 0.000 2.477 45 K HA 0.542 4.859 4.320 -0.005 0.000 0.255 45 K C -0.879 175.751 176.600 0.050 0.000 0.952 45 K CA -0.849 55.473 56.287 0.058 0.000 0.826 45 K CB 1.637 34.172 32.500 0.058 0.000 1.331 45 K HN 0.373 nan 8.250 nan 0.000 0.437 46 M N 5.240 124.862 119.600 0.037 0.000 2.294 46 M HA 0.417 4.895 4.480 -0.005 0.000 0.335 46 M C -0.254 176.098 176.300 0.087 0.000 1.079 46 M CA -0.796 54.533 55.300 0.049 0.000 0.982 46 M CB 1.194 33.787 32.600 -0.012 0.000 1.651 46 M HN 0.598 nan 8.290 nan 0.000 0.437 47 I N 0.309 120.954 120.570 0.125 0.000 3.067 47 I HA 0.833 5.000 4.170 -0.005 0.000 0.312 47 I C -1.005 175.235 176.117 0.206 0.000 1.073 47 I CA -1.107 60.275 61.300 0.137 0.000 1.016 47 I CB 2.153 40.201 38.000 0.081 0.000 1.227 47 I HN 0.383 nan 8.210 nan 0.000 0.456 48 V N 1.875 121.875 119.914 0.144 0.000 2.628 48 V HA 0.944 5.062 4.120 -0.005 0.000 0.306 48 V C 0.094 176.171 176.094 -0.027 0.000 1.045 48 V CA 0.152 62.468 62.300 0.026 0.000 0.905 48 V CB 1.561 33.342 31.823 -0.069 0.000 0.997 48 V HN 1.108 nan 8.190 nan 0.000 0.436 49 G N 4.219 112.974 108.800 -0.075 0.000 3.022 49 G HA2 0.545 4.502 3.960 -0.005 0.000 0.284 49 G HA3 0.545 4.502 3.960 -0.005 0.000 0.284 49 G C -0.957 173.889 174.900 -0.089 0.000 1.375 49 G CA -1.001 44.063 45.100 -0.060 0.000 0.902 49 G HN 0.733 nan 8.290 nan 0.000 0.538 50 I N 1.526 122.056 120.570 -0.065 0.000 2.578 50 I HA 0.324 4.491 4.170 -0.005 0.000 0.286 50 I C 1.360 177.439 176.117 -0.063 0.000 1.126 50 I CA 1.874 63.134 61.300 -0.066 0.000 1.380 50 I CB 0.559 38.530 38.000 -0.048 0.000 1.408 50 I HN 0.986 nan 8.210 nan 0.000 0.532 51 G N 3.577 112.329 108.800 -0.080 0.000 2.296 51 G HA2 0.062 4.019 3.960 -0.005 0.000 0.188 51 G HA3 0.062 4.019 3.960 -0.005 0.000 0.188 51 G C 0.381 175.225 174.900 -0.094 0.000 1.000 51 G CA -0.278 44.781 45.100 -0.068 0.000 0.672 51 G HN 1.319 nan 8.290 nan 0.000 0.483 52 G N -1.012 107.690 108.800 -0.163 0.000 2.352 52 G HA2 0.361 4.318 3.960 -0.005 0.000 0.324 52 G HA3 0.361 4.318 3.960 -0.005 0.000 0.324 52 G C -0.388 174.348 174.900 -0.274 0.000 1.249 52 G CA -0.318 44.617 45.100 -0.274 0.000 1.053 52 G HN 0.998 nan 8.290 nan 0.000 0.492 53 F N -0.102 119.849 119.950 0.002 0.000 2.399 53 F HA 0.573 5.098 4.527 -0.004 0.000 0.342 53 F C 0.911 176.714 175.800 0.004 0.000 1.106 53 F CA -0.370 57.632 58.000 0.004 0.000 1.196 53 F CB 1.745 40.749 39.000 0.006 0.000 1.163 53 F HN 0.265 nan 8.300 nan 0.000 0.547 54 V N 2.974 123.010 119.914 0.204 0.000 2.638 54 V HA 0.279 4.396 4.120 -0.005 0.000 0.306 54 V C -0.498 175.652 176.094 0.094 0.000 1.052 54 V CA -1.448 60.919 62.300 0.112 0.000 0.885 54 V CB 2.030 33.891 31.823 0.064 0.000 0.999 54 V HN 0.603 nan 8.190 nan 0.000 0.424 55 K N 3.324 123.764 120.400 0.066 0.000 2.276 55 K HA 0.672 4.990 4.320 -0.005 0.000 0.283 55 K C -0.432 176.185 176.600 0.028 0.000 1.044 55 K CA -0.282 56.033 56.287 0.047 0.000 0.944 55 K CB 1.556 34.081 32.500 0.040 0.000 1.012 55 K HN 0.628 nan 8.250 nan 0.000 0.472 56 V N -0.396 119.535 119.914 0.028 0.000 3.130 56 V HA 0.550 4.668 4.120 -0.005 0.000 0.310 56 V C -0.925 175.164 176.094 -0.008 0.000 1.158 56 V CA -1.394 60.907 62.300 0.002 0.000 1.029 56 V CB 1.961 33.797 31.823 0.022 0.000 1.057 56 V HN 0.674 nan 8.190 nan 0.000 0.436 57 R N 1.625 122.076 120.500 -0.082 0.000 2.294 57 R HA 0.494 4.832 4.340 -0.005 0.000 0.319 57 R C -0.652 175.640 176.300 -0.013 0.000 0.984 57 R CA -0.437 55.575 56.100 -0.148 0.000 0.861 57 R CB 1.754 31.685 30.300 -0.616 0.000 1.104 57 R HN 0.897 nan 8.270 nan 0.000 0.451 58 Q N 3.419 123.237 119.800 0.029 0.000 2.303 58 Q HA 0.224 4.561 4.340 -0.005 0.000 0.257 58 Q C -1.464 174.517 176.000 -0.030 0.000 0.941 58 Q CA -0.487 55.351 55.803 0.059 0.000 0.931 58 Q CB 0.762 29.541 28.738 0.069 0.000 1.215 58 Q HN 0.488 nan 8.270 nan 0.000 0.437 59 Y N 1.985 122.352 120.300 0.111 0.000 2.377 59 Y HA 0.379 4.927 4.550 -0.004 0.000 0.339 59 Y C -0.221 175.723 175.900 0.072 0.000 1.011 59 Y CA -0.881 57.286 58.100 0.112 0.000 1.093 59 Y CB 1.590 40.102 38.460 0.088 0.000 1.201 59 Y HN 0.573 nan 8.280 nan 0.000 0.455 60 D N 1.938 122.461 120.400 0.205 0.000 2.272 60 D HA 0.190 4.828 4.640 -0.005 0.000 0.247 60 D C -0.426 175.940 176.300 0.110 0.000 0.990 60 D CA -0.341 53.733 54.000 0.125 0.000 0.931 60 D CB 1.336 42.185 40.800 0.081 0.000 1.195 60 D HN 0.532 nan 8.370 nan 0.000 0.477 61 Q N 0.230 120.076 119.800 0.077 0.000 2.451 61 Q HA -0.174 4.163 4.340 -0.005 0.000 0.305 61 Q C -0.482 175.554 176.000 0.059 0.000 1.345 61 Q CA 0.603 56.442 55.803 0.059 0.000 0.854 61 Q CB -1.082 27.687 28.738 0.052 0.000 1.162 61 Q HN 0.393 nan 8.270 nan 0.000 0.440 62 I N 1.452 122.057 120.570 0.059 0.000 2.315 62 I HA 0.266 4.433 4.170 -0.005 0.000 0.291 62 I C -1.797 174.334 176.117 0.023 0.000 1.006 62 I CA -2.434 58.889 61.300 0.038 0.000 1.265 62 I CB 0.697 38.713 38.000 0.026 0.000 1.387 62 I HN -0.094 nan 8.210 nan 0.000 0.475 63 P HA 0.347 nan 4.420 nan 0.000 0.268 63 P C -0.493 176.811 177.300 0.006 0.000 1.205 63 P CA -0.025 63.083 63.100 0.013 0.000 0.771 63 P CB 1.042 32.748 31.700 0.010 0.000 0.858 64 I N 0.446 121.024 120.570 0.012 0.000 2.722 64 I HA 0.293 4.460 4.170 -0.005 0.000 0.292 64 I C -1.120 175.009 176.117 0.020 0.000 1.267 64 I CA -0.792 60.514 61.300 0.010 0.000 1.036 64 I CB 2.080 40.084 38.000 0.007 0.000 1.281 64 I HN 0.199 nan 8.210 nan 0.000 0.423 65 E N 7.362 127.574 120.200 0.020 0.000 2.175 65 E HA 0.560 4.907 4.350 -0.005 0.000 0.278 65 E C -1.422 175.202 176.600 0.040 0.000 0.969 65 E CA -0.704 55.717 56.400 0.035 0.000 0.796 65 E CB 1.551 31.267 29.700 0.027 0.000 1.104 65 E HN 0.519 nan 8.360 nan 0.000 0.395 66 I N 4.293 124.901 120.570 0.063 0.000 2.420 66 I HA 0.150 4.317 4.170 -0.005 0.000 0.282 66 I C -0.129 176.037 176.117 0.083 0.000 1.019 66 I CA -0.724 60.606 61.300 0.049 0.000 1.130 66 I CB 1.512 39.525 38.000 0.020 0.000 1.262 66 I HN 0.748 nan 8.210 nan 0.000 0.454 67 C N 5.754 125.095 119.300 0.069 0.000 4.114 67 C HA -0.191 4.266 4.460 -0.005 0.000 0.300 67 C C 1.602 176.711 174.990 0.200 0.000 1.423 67 C CA 0.864 59.937 59.018 0.092 0.000 2.034 67 C CB -2.230 25.540 27.740 0.050 0.000 1.299 67 C HN 1.346 nan 8.230 nan 0.000 0.727 68 G N -0.191 108.698 108.800 0.149 0.000 2.195 68 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.246 68 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.246 68 G C -0.330 174.593 174.900 0.040 0.000 0.984 68 G CA 0.641 45.797 45.100 0.093 0.000 0.633 68 G HN 1.079 nan 8.290 nan 0.000 0.525 69 H N 0.906 119.978 119.070 0.004 0.000 2.476 69 H HA 0.593 5.146 4.556 -0.005 0.000 0.328 69 H C 0.315 175.645 175.328 0.004 0.000 1.073 69 H CA -0.388 55.663 56.048 0.004 0.000 1.229 69 H CB 1.053 30.819 29.762 0.005 0.000 1.432 69 H HN 0.202 nan 8.280 nan 0.000 0.477 70 K N 2.071 122.519 120.400 0.079 0.000 2.276 70 K HA 0.675 4.992 4.320 -0.005 0.000 0.283 70 K C -0.437 176.198 176.600 0.058 0.000 1.044 70 K CA -0.470 55.848 56.287 0.051 0.000 0.944 70 K CB 1.160 33.672 32.500 0.021 0.000 1.012 70 K HN 0.682 nan 8.250 nan 0.000 0.472 71 A N 3.439 126.286 122.820 0.046 0.000 2.566 71 A HA 0.735 5.052 4.320 -0.005 0.000 0.292 71 A C -1.140 176.461 177.584 0.029 0.000 1.112 71 A CA -0.837 51.223 52.037 0.039 0.000 0.707 71 A CB 1.067 20.090 19.000 0.040 0.000 1.302 71 A HN 0.660 nan 8.150 nan 0.000 0.409 72 I N 0.438 121.025 120.570 0.028 0.000 2.498 72 I HA 0.710 4.877 4.170 -0.005 0.000 0.290 72 I C 0.493 176.628 176.117 0.031 0.000 1.032 72 I CA -0.178 61.138 61.300 0.028 0.000 1.073 72 I CB 2.371 40.387 38.000 0.027 0.000 1.251 72 I HN 1.028 nan 8.210 nan 0.000 0.426 73 G N 2.910 111.731 108.800 0.035 0.000 2.428 73 G HA2 0.322 4.279 3.960 -0.005 0.000 0.304 73 G HA3 0.322 4.279 3.960 -0.005 0.000 0.304 73 G C -1.389 173.543 174.900 0.053 0.000 1.303 73 G CA -0.537 44.587 45.100 0.040 0.000 0.825 73 G HN 0.346 nan 8.290 nan 0.000 0.484 74 T N 0.200 114.788 114.554 0.056 0.000 2.869 74 T HA 0.533 4.880 4.350 -0.005 0.000 0.295 74 T C -0.256 174.491 174.700 0.078 0.000 0.987 74 T CA 0.003 62.149 62.100 0.077 0.000 1.109 74 T CB 1.323 70.233 68.868 0.069 0.000 0.932 74 T HN 0.561 nan 8.240 nan 0.000 0.518 75 V N 4.999 124.981 119.914 0.113 0.000 2.531 75 V HA 0.432 4.549 4.120 -0.005 0.000 0.301 75 V C -0.268 175.919 176.094 0.156 0.000 1.034 75 V CA -0.869 61.489 62.300 0.097 0.000 0.865 75 V CB 1.670 33.523 31.823 0.050 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 5.041 126.326 121.223 0.104 0.000 2.325 76 L HA 0.721 5.058 4.340 -0.005 0.000 0.279 76 L C -0.691 176.227 176.870 0.079 0.000 1.054 76 L CA -0.784 54.119 54.840 0.106 0.000 0.804 76 L CB 1.833 43.931 42.059 0.066 0.000 1.200 76 L HN 0.334 nan 8.230 nan 0.000 0.436 77 V N 1.673 121.637 119.914 0.082 0.000 2.531 77 V HA 0.935 5.052 4.120 -0.005 0.000 0.301 77 V C 0.250 176.334 176.094 -0.016 0.000 1.034 77 V CA -0.299 62.016 62.300 0.025 0.000 0.865 77 V CB 1.441 33.282 31.823 0.030 0.000 0.995 77 V HN 1.019 nan 8.190 nan 0.000 0.424 78 G N 4.787 113.574 108.800 -0.022 0.000 2.340 78 G HA2 0.485 4.442 3.960 -0.005 0.000 0.299 78 G HA3 0.485 4.442 3.960 -0.005 0.000 0.299 78 G C -3.186 171.704 174.900 -0.018 0.000 1.291 78 G CA -0.580 44.504 45.100 -0.026 0.000 0.841 78 G HN 0.398 nan 8.290 nan 0.000 0.500 79 P HA 0.200 nan 4.420 nan 0.000 0.226 79 P C 0.172 177.469 177.300 -0.005 0.000 1.783 79 P CA 0.298 63.392 63.100 -0.009 0.000 0.980 79 P CB -0.083 31.614 31.700 -0.005 0.000 1.967 80 T N 1.800 116.351 114.554 -0.006 0.000 2.889 80 T HA 0.326 4.674 4.350 -0.005 0.000 0.291 80 T C -1.337 173.359 174.700 -0.007 0.000 0.995 80 T CA -2.045 60.053 62.100 -0.005 0.000 1.092 80 T CB 0.714 69.580 68.868 -0.004 0.000 0.954 80 T HN 0.048 nan 8.240 nan 0.000 0.506 81 P HA 0.304 nan 4.420 nan 0.000 0.245 81 P C -0.404 176.891 177.300 -0.008 0.000 1.212 81 P CA 0.041 63.136 63.100 -0.008 0.000 0.774 81 P CB 0.112 31.807 31.700 -0.008 0.000 0.999 82 A N -0.174 122.641 122.820 -0.008 0.000 2.566 82 A HA 0.462 4.779 4.320 -0.005 0.000 0.297 82 A C -0.896 176.683 177.584 -0.008 0.000 1.059 82 A CA -0.719 51.314 52.037 -0.008 0.000 0.691 82 A CB 0.706 19.701 19.000 -0.008 0.000 1.282 82 A HN -0.172 nan 8.150 nan 0.000 0.401 83 N N 1.839 120.534 118.700 -0.009 0.000 2.452 83 N HA 0.370 5.107 4.740 -0.005 0.000 0.266 83 N C -0.312 175.194 175.510 -0.007 0.000 1.175 83 N CA 0.293 53.338 53.050 -0.009 0.000 0.945 83 N CB 0.924 39.405 38.487 -0.010 0.000 1.063 83 N HN 0.777 nan 8.380 nan 0.000 0.472 84 I N 0.346 120.913 120.570 -0.005 0.000 2.545 84 I HA 0.462 4.629 4.170 -0.005 0.000 0.292 84 I C -1.105 175.010 176.117 -0.002 0.000 1.040 84 I CA -0.892 60.406 61.300 -0.005 0.000 1.068 84 I CB 1.713 39.710 38.000 -0.004 0.000 1.251 84 I HN 0.093 nan 8.210 nan 0.000 0.424 85 I N 6.219 126.786 120.570 -0.004 0.000 2.304 85 I HA 0.458 4.625 4.170 -0.005 0.000 0.291 85 I C 0.913 177.028 176.117 -0.003 0.000 1.018 85 I CA -0.022 61.276 61.300 -0.003 0.000 1.260 85 I CB 0.433 38.428 38.000 -0.007 0.000 1.390 85 I HN 0.826 nan 8.210 nan 0.000 0.475 86 G N 5.646 114.447 108.800 0.002 0.000 2.557 86 G HA2 0.389 4.346 3.960 -0.005 0.000 0.302 86 G HA3 0.389 4.346 3.960 -0.005 0.000 0.302 86 G C 0.852 175.754 174.900 0.004 0.000 1.311 86 G CA -0.539 44.563 45.100 0.003 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.151 120.654 120.500 0.005 0.000 2.127 87 R HA -0.133 4.205 4.340 -0.005 0.000 0.238 87 R C 2.375 178.680 176.300 0.008 0.000 1.134 87 R CA 1.428 57.531 56.100 0.005 0.000 0.975 87 R CB -0.177 30.127 30.300 0.007 0.000 0.865 87 R HN 0.707 nan 8.270 nan 0.000 0.447 88 N N 1.114 119.821 118.700 0.012 0.000 2.272 88 N HA -0.191 4.546 4.740 -0.005 0.000 0.185 88 N C 1.503 177.022 175.510 0.015 0.000 1.014 88 N CA 1.414 54.474 53.050 0.016 0.000 0.870 88 N CB -0.145 38.355 38.487 0.022 0.000 0.975 88 N HN 0.303 nan 8.380 nan 0.000 0.433 89 L N -0.223 121.007 121.223 0.011 0.000 2.537 89 L HA 0.234 4.571 4.340 -0.005 0.000 0.224 89 L C 2.367 179.237 176.870 -0.001 0.000 1.065 89 L CA -0.053 54.793 54.840 0.009 0.000 0.860 89 L CB -0.027 42.038 42.059 0.010 0.000 1.086 89 L HN -0.023 nan 8.230 nan 0.000 0.482 90 L N 0.094 121.313 121.223 -0.007 0.000 2.079 90 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 90 L C 2.798 179.658 176.870 -0.016 0.000 1.081 90 L CA 2.008 56.837 54.840 -0.019 0.000 0.752 90 L CB -1.050 40.998 42.059 -0.017 0.000 0.896 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.418 111.133 114.554 -0.004 0.000 2.788 91 T HA -0.202 4.145 4.350 -0.005 0.000 0.268 91 T C 1.794 176.497 174.700 0.005 0.000 1.044 91 T CA 0.823 62.923 62.100 0.000 0.000 1.139 91 T CB -0.274 68.597 68.868 0.006 0.000 0.867 91 T HN 0.316 nan 8.240 nan 0.000 0.454 92 Q N 1.326 121.131 119.800 0.009 0.000 2.226 92 Q HA 0.035 4.373 4.340 -0.005 0.000 0.204 92 Q C 2.345 178.361 176.000 0.027 0.000 0.975 92 Q CA 1.312 57.127 55.803 0.019 0.000 0.866 92 Q CB -0.430 28.322 28.738 0.023 0.000 0.915 92 Q HN 0.889 nan 8.270 nan 0.000 0.440 93 I N -4.351 116.221 120.570 0.003 0.000 3.904 93 I HA 0.422 4.589 4.170 -0.005 0.000 0.333 93 I C 0.702 176.795 176.117 -0.039 0.000 1.361 93 I CA 0.331 61.624 61.300 -0.012 0.000 1.116 93 I CB 0.134 38.061 38.000 -0.120 0.000 1.028 93 I HN 0.091 nan 8.210 nan 0.000 0.398 94 G N 1.599 110.391 108.800 -0.013 0.000 2.198 94 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.257 94 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.257 94 G C 0.151 175.033 174.900 -0.029 0.000 1.042 94 G CA 0.095 45.191 45.100 -0.007 0.000 0.791 94 G HN 0.604 nan 8.290 nan 0.000 0.502 95 C N 1.955 121.229 119.300 -0.042 0.000 2.514 95 C HA 0.837 5.294 4.460 -0.005 0.000 0.392 95 C C 1.124 176.102 174.990 -0.020 0.000 1.294 95 C CA 0.712 59.704 59.018 -0.044 0.000 1.957 95 C CB -0.271 27.435 27.740 -0.055 0.000 2.541 95 C HN 1.094 nan 8.230 nan 0.000 0.569 96 T N 4.521 119.067 114.554 -0.013 0.000 2.906 96 T HA 0.630 4.977 4.350 -0.005 0.000 0.295 96 T C -0.809 173.898 174.700 0.011 0.000 1.075 96 T CA -0.798 61.301 62.100 -0.001 0.000 1.005 96 T CB 1.001 69.867 68.868 -0.004 0.000 1.136 96 T HN 0.600 nan 8.240 nan 0.000 0.498 97 L N 2.139 123.380 121.223 0.030 0.000 2.334 97 L HA 0.558 4.895 4.340 -0.005 0.000 0.277 97 L C 0.222 177.137 176.870 0.075 0.000 1.075 97 L CA -0.794 54.088 54.840 0.069 0.000 0.804 97 L CB 0.867 42.992 42.059 0.111 0.000 1.174 97 L HN 0.680 nan 8.230 nan 0.000 0.438 98 N N 3.406 122.169 118.700 0.104 0.000 2.310 98 N HA 0.632 5.369 4.740 -0.005 0.000 0.292 98 N C -1.252 174.359 175.510 0.168 0.000 1.049 98 N CA -0.340 52.735 53.050 0.042 0.000 0.849 98 N CB 2.810 41.300 38.487 0.005 0.000 1.532 98 N HN 0.424 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574