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 3k4v_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.741 31.700 0.067 0.000 0.726 2 Q N 1.842 121.658 119.800 0.028 0.000 2.312 2 Q HA 0.681 5.019 4.340 -0.004 0.000 0.263 2 Q C -0.610 175.404 176.000 0.023 0.000 0.995 2 Q CA -0.717 55.099 55.803 0.022 0.000 0.853 2 Q CB 2.626 31.380 28.738 0.026 0.000 1.300 2 Q HN 0.423 nan 8.270 nan 0.000 0.448 3 I N 1.940 122.516 120.570 0.011 0.000 2.447 3 I HA 0.210 4.378 4.170 -0.004 0.000 0.287 3 I C 0.453 176.562 176.117 -0.012 0.000 1.023 3 I CA -0.576 60.730 61.300 0.010 0.000 1.083 3 I CB 2.005 40.008 38.000 0.004 0.000 1.245 3 I HN 0.596 nan 8.210 nan 0.000 0.434 4 T N 3.340 117.896 114.554 0.003 0.000 2.816 4 T HA 0.508 4.856 4.350 -0.004 0.000 0.282 4 T C 0.398 175.030 174.700 -0.113 0.000 0.993 4 T CA -0.567 61.494 62.100 -0.066 0.000 0.994 4 T CB 1.227 70.108 68.868 0.022 0.000 1.025 4 T HN 0.474 nan 8.240 nan 0.000 0.529 5 L N -0.041 121.004 121.223 -0.297 0.000 2.965 5 L HA 0.335 4.673 4.340 -0.004 0.000 0.254 5 L C 1.003 177.738 176.870 -0.225 0.000 1.220 5 L CA -0.578 54.122 54.840 -0.234 0.000 1.023 5 L CB -0.250 41.658 42.059 -0.253 0.000 1.355 5 L HN 0.770 nan 8.230 nan 0.000 0.545 6 W N 0.816 122.107 121.300 -0.015 0.000 2.402 6 W HA -0.024 4.633 4.660 -0.006 0.000 0.286 6 W C 1.176 177.686 176.519 -0.015 0.000 1.221 6 W CA 0.347 57.682 57.345 -0.016 0.000 1.257 6 W CB 0.209 29.662 29.460 -0.012 0.000 1.120 6 W HN -0.012 nan 8.180 nan 0.000 0.551 7 K N 0.099 120.615 120.400 0.193 0.000 2.295 7 K HA 0.397 4.714 4.320 -0.004 0.000 0.239 7 K C -0.091 176.538 176.600 0.049 0.000 0.991 7 K CA -1.147 55.204 56.287 0.107 0.000 0.845 7 K CB 1.567 34.126 32.500 0.098 0.000 1.197 7 K HN -0.326 nan 8.250 nan 0.000 0.441 8 R N 2.041 122.558 120.500 0.029 0.000 2.583 8 R HA -0.002 4.336 4.340 -0.004 0.000 0.274 8 R C -1.978 174.326 176.300 0.008 0.000 0.998 8 R CA -0.853 55.252 56.100 0.008 0.000 1.081 8 R CB -0.124 30.179 30.300 0.005 0.000 0.940 8 R HN 0.268 nan 8.270 nan 0.000 0.413 9 P HA 0.073 nan 4.420 nan 0.000 0.238 9 P C -0.729 176.570 177.300 -0.001 0.000 1.794 9 P CA 0.182 63.280 63.100 -0.003 0.000 1.088 9 P CB 0.164 31.854 31.700 -0.016 0.000 1.923 10 L N 3.351 124.578 121.223 0.006 0.000 2.292 10 L HA 0.470 4.808 4.340 -0.004 0.000 0.284 10 L C 0.869 177.745 176.870 0.009 0.000 1.065 10 L CA -0.773 54.070 54.840 0.005 0.000 0.806 10 L CB 1.530 43.593 42.059 0.007 0.000 1.175 10 L HN 0.127 nan 8.230 nan 0.000 0.431 11 V N -0.599 119.320 119.914 0.008 0.000 3.141 11 V HA 0.597 4.714 4.120 -0.004 0.000 0.312 11 V C -0.036 176.065 176.094 0.012 0.000 1.157 11 V CA -0.720 61.589 62.300 0.014 0.000 1.041 11 V CB 1.836 33.671 31.823 0.020 0.000 1.071 11 V HN 0.622 nan 8.190 nan 0.000 0.441 12 T N 3.702 118.265 114.554 0.015 0.000 2.869 12 T HA 0.658 5.006 4.350 -0.004 0.000 0.295 12 T C 0.011 174.719 174.700 0.013 0.000 0.987 12 T CA 0.196 62.302 62.100 0.010 0.000 1.109 12 T CB 0.488 69.362 68.868 0.009 0.000 0.932 12 T HN 0.932 nan 8.240 nan 0.000 0.518 13 I N -0.445 120.128 120.570 0.005 0.000 2.957 13 I HA 0.752 4.920 4.170 -0.004 0.000 0.310 13 I C -0.667 175.448 176.117 -0.003 0.000 1.063 13 I CA -1.250 60.053 61.300 0.004 0.000 1.033 13 I CB 2.208 40.208 38.000 -0.001 0.000 1.230 13 I HN 0.344 nan 8.210 nan 0.000 0.447 14 K N 4.846 125.244 120.400 -0.003 0.000 2.413 14 K HA 0.661 4.978 4.320 -0.004 0.000 0.257 14 K C -1.907 174.683 176.600 -0.017 0.000 0.946 14 K CA -0.667 55.614 56.287 -0.010 0.000 0.823 14 K CB 2.125 34.621 32.500 -0.006 0.000 1.109 14 K HN 0.834 nan 8.250 nan 0.000 0.427 15 I N 2.440 122.993 120.570 -0.029 0.000 2.607 15 I HA 0.334 4.501 4.170 -0.004 0.000 0.290 15 I C 0.422 176.507 176.117 -0.053 0.000 1.129 15 I CA 0.093 61.366 61.300 -0.044 0.000 1.042 15 I CB 1.806 39.771 38.000 -0.058 0.000 1.242 15 I HN 0.889 nan 8.210 nan 0.000 0.421 16 G N 4.527 113.293 108.800 -0.058 0.000 2.258 16 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.274 16 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.274 16 G C 1.047 175.926 174.900 -0.034 0.000 1.021 16 G CA 0.517 45.583 45.100 -0.055 0.000 0.798 16 G HN 2.112 nan 8.290 nan 0.000 0.507 17 G N -1.779 107.006 108.800 -0.025 0.000 2.162 17 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.260 17 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.260 17 G C 0.129 175.019 174.900 -0.018 0.000 0.976 17 G CA 1.380 46.469 45.100 -0.017 0.000 0.655 17 G HN 1.451 nan 8.290 nan 0.000 0.533 18 Q N -0.614 119.172 119.800 -0.023 0.000 2.342 18 Q HA 0.713 5.051 4.340 -0.004 0.000 0.267 18 Q C -0.545 175.444 176.000 -0.019 0.000 1.038 18 Q CA -1.076 54.714 55.803 -0.021 0.000 0.832 18 Q CB 1.146 29.868 28.738 -0.027 0.000 1.323 18 Q HN 0.145 nan 8.270 nan 0.000 0.448 19 L N 3.139 124.353 121.223 -0.014 0.000 2.326 19 L HA 0.466 4.804 4.340 -0.004 0.000 0.278 19 L C -0.318 176.544 176.870 -0.013 0.000 1.092 19 L CA 0.534 55.367 54.840 -0.012 0.000 0.810 19 L CB 1.122 43.176 42.059 -0.008 0.000 1.153 19 L HN 0.576 nan 8.230 nan 0.000 0.439 20 K N 1.454 121.847 120.400 -0.012 0.000 2.495 20 K HA 0.511 4.829 4.320 -0.004 0.000 0.268 20 K C -1.253 175.342 176.600 -0.009 0.000 1.008 20 K CA -0.964 55.315 56.287 -0.013 0.000 0.882 20 K CB 2.546 35.035 32.500 -0.020 0.000 1.443 20 K HN 0.605 nan 8.250 nan 0.000 0.447 21 E N 0.434 120.629 120.200 -0.008 0.000 2.191 21 E HA 0.734 5.081 4.350 -0.004 0.000 0.274 21 E C -1.181 175.415 176.600 -0.007 0.000 0.948 21 E CA -1.133 55.264 56.400 -0.005 0.000 0.802 21 E CB 1.897 31.595 29.700 -0.003 0.000 1.137 21 E HN 0.545 nan 8.360 nan 0.000 0.397 22 A N 2.325 125.142 122.820 -0.005 0.000 2.556 22 A HA 0.536 4.853 4.320 -0.004 0.000 0.294 22 A C -1.681 175.899 177.584 -0.006 0.000 1.091 22 A CA -0.898 51.134 52.037 -0.008 0.000 0.704 22 A CB 1.477 20.471 19.000 -0.009 0.000 1.300 22 A HN 0.536 nan 8.150 nan 0.000 0.406 23 L N 1.487 122.704 121.223 -0.010 0.000 2.265 23 L HA 0.503 4.840 4.340 -0.004 0.000 0.288 23 L C -0.631 176.230 176.870 -0.014 0.000 1.058 23 L CA -0.224 54.609 54.840 -0.011 0.000 0.809 23 L CB 0.502 42.553 42.059 -0.014 0.000 1.179 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.173 126.387 121.223 -0.015 0.000 2.456 24 L HA 0.215 4.553 4.340 -0.004 0.000 0.277 24 L C -0.414 176.443 176.870 -0.022 0.000 1.124 24 L CA 0.126 54.954 54.840 -0.019 0.000 0.880 24 L CB 0.146 42.192 42.059 -0.021 0.000 1.192 24 L HN 0.608 nan 8.230 nan 0.000 0.463 25 D N 1.843 122.230 120.400 -0.022 0.000 2.440 25 D HA 0.115 4.752 4.640 -0.004 0.000 0.252 25 D C 1.088 177.375 176.300 -0.021 0.000 1.180 25 D CA -0.413 53.573 54.000 -0.023 0.000 0.894 25 D CB 1.496 42.283 40.800 -0.022 0.000 1.111 25 D HN 0.546 nan 8.370 nan 0.000 0.544 26 T N -0.205 114.337 114.554 -0.021 0.000 3.072 26 T HA 0.051 4.398 4.350 -0.004 0.000 0.266 26 T C 1.662 176.354 174.700 -0.014 0.000 1.127 26 T CA 0.663 62.754 62.100 -0.015 0.000 1.107 26 T CB 0.116 68.978 68.868 -0.010 0.000 0.910 26 T HN 0.305 nan 8.240 nan 0.000 0.513 27 G N 0.624 109.412 108.800 -0.020 0.000 2.985 27 G HA2 0.502 4.460 3.960 -0.004 0.000 0.209 27 G HA3 0.502 4.460 3.960 -0.004 0.000 0.209 27 G C 0.470 175.357 174.900 -0.020 0.000 1.165 27 G CA 0.025 45.113 45.100 -0.020 0.000 0.776 27 G HN 0.798 nan 8.290 nan 0.000 0.541 28 A N 0.455 123.264 122.820 -0.019 0.000 2.274 28 A HA 0.531 4.849 4.320 -0.004 0.000 0.309 28 A C 0.627 178.205 177.584 -0.010 0.000 1.226 28 A CA -0.457 51.569 52.037 -0.018 0.000 0.853 28 A CB 0.820 19.809 19.000 -0.018 0.000 1.146 28 A HN 0.042 nan 8.150 nan 0.000 0.518 29 D N 0.806 121.202 120.400 -0.007 0.000 2.183 29 D HA -0.013 4.625 4.640 -0.004 0.000 0.203 29 D C -0.007 176.296 176.300 0.005 0.000 0.969 29 D CA 1.445 55.445 54.000 0.001 0.000 0.842 29 D CB 0.276 41.079 40.800 0.006 0.000 0.957 29 D HN 0.628 nan 8.370 nan 0.000 0.484 30 D N -0.611 119.792 120.400 0.004 0.000 2.423 30 D HA 0.266 4.904 4.640 -0.004 0.000 0.235 30 D C -0.406 175.898 176.300 0.006 0.000 1.011 30 D CA -0.346 53.661 54.000 0.011 0.000 0.963 30 D CB 1.821 42.632 40.800 0.019 0.000 1.349 30 D HN -0.267 nan 8.370 nan 0.000 0.508 31 T N 0.624 115.185 114.554 0.011 0.000 2.767 31 T HA 0.444 4.792 4.350 -0.004 0.000 0.284 31 T C -0.188 174.516 174.700 0.008 0.000 0.973 31 T CA -0.486 61.617 62.100 0.006 0.000 0.996 31 T CB 1.003 69.875 68.868 0.007 0.000 0.927 31 T HN 0.045 nan 8.240 nan 0.000 0.456 32 V N 5.452 125.364 119.914 -0.002 0.000 2.483 32 V HA 0.494 4.612 4.120 -0.004 0.000 0.297 32 V C -0.613 175.471 176.094 -0.015 0.000 1.027 32 V CA -0.946 61.351 62.300 -0.004 0.000 0.855 32 V CB 1.555 33.374 31.823 -0.008 0.000 0.995 32 V HN 0.715 nan 8.190 nan 0.000 0.424 33 I N 3.604 124.161 120.570 -0.021 0.000 2.493 33 I HA 0.413 4.581 4.170 -0.004 0.000 0.298 33 I C 0.673 176.767 176.117 -0.038 0.000 0.998 33 I CA -0.732 60.547 61.300 -0.034 0.000 1.137 33 I CB 2.010 39.979 38.000 -0.052 0.000 1.310 33 I HN 0.873 nan 8.210 nan 0.000 0.445 34 E N 3.516 123.694 120.200 -0.037 0.000 2.436 34 E HA -0.042 4.306 4.350 -0.004 0.000 0.262 34 E C -0.363 176.209 176.600 -0.047 0.000 1.063 34 E CA -0.418 55.960 56.400 -0.036 0.000 0.944 34 E CB 0.696 30.378 29.700 -0.031 0.000 0.950 34 E HN 0.441 nan 8.360 nan 0.000 0.444 35 E N 1.939 122.112 120.200 -0.046 0.000 2.558 35 E HA 0.009 4.356 4.350 -0.004 0.000 0.255 35 E C -0.374 176.192 176.600 -0.056 0.000 0.968 35 E CA 0.771 57.138 56.400 -0.055 0.000 0.939 35 E CB 0.174 29.846 29.700 -0.047 0.000 0.921 35 E HN 0.512 nan 8.360 nan 0.000 0.477 36 M N 0.872 120.430 119.600 -0.071 0.000 2.603 36 M HA 0.435 4.913 4.480 -0.004 0.000 0.275 36 M C -1.069 175.187 176.300 -0.073 0.000 1.226 36 M CA -0.821 54.438 55.300 -0.069 0.000 0.870 36 M CB 1.915 34.466 32.600 -0.081 0.000 1.716 36 M HN 0.067 nan 8.290 nan 0.000 0.482 37 S N 2.366 118.035 115.700 -0.050 0.000 2.494 37 S HA 0.508 4.976 4.470 -0.004 0.000 0.312 37 S C -0.782 173.787 174.600 -0.052 0.000 1.121 37 S CA -0.560 57.623 58.200 -0.028 0.000 1.068 37 S CB -0.318 62.880 63.200 -0.003 0.000 1.141 37 S HN 0.494 nan 8.310 nan 0.000 0.527 38 L N 6.620 127.792 121.223 -0.086 0.000 2.325 38 L HA 0.578 4.915 4.340 -0.004 0.000 0.281 38 L C -2.454 174.395 176.870 -0.034 0.000 1.004 38 L CA -1.987 52.742 54.840 -0.186 0.000 0.823 38 L CB 0.910 42.646 42.059 -0.538 0.000 1.236 38 L HN 0.254 nan 8.230 nan 0.000 0.415 39 P HA 0.590 nan 4.420 nan 0.000 0.272 39 P C -0.448 176.979 177.300 0.212 0.000 1.223 39 P CA -0.073 63.103 63.100 0.126 0.000 0.784 39 P CB 1.026 32.769 31.700 0.072 0.000 0.923 40 G N 0.266 109.257 108.800 0.319 0.000 2.379 40 G HA2 0.039 3.997 3.960 -0.004 0.000 0.609 40 G HA3 0.039 3.997 3.960 -0.004 0.000 0.609 40 G C -1.175 173.962 174.900 0.395 0.000 1.484 40 G CA -1.098 44.228 45.100 0.377 0.000 0.921 40 G HN 0.602 nan 8.290 nan 0.000 0.658 41 R N 0.268 120.882 120.500 0.190 0.000 2.590 41 R HA 0.530 4.868 4.340 -0.004 0.000 0.274 41 R C 0.449 176.718 176.300 -0.052 0.000 1.061 41 R CA 0.342 56.449 56.100 0.011 0.000 1.081 41 R CB 0.412 30.696 30.300 -0.027 0.000 0.984 41 R HN 0.729 nan 8.270 nan 0.000 0.448 42 W N 2.151 123.253 121.300 -0.330 0.000 3.075 42 W HA 0.463 5.124 4.660 0.003 0.000 0.334 42 W C -1.780 174.578 176.519 -0.269 0.000 1.243 42 W CA -1.132 55.908 57.345 -0.508 0.000 1.170 42 W CB 0.698 29.479 29.460 -1.131 0.000 1.452 42 W HN 0.522 nan 8.180 nan 0.000 0.572 43 K N 1.232 121.731 120.400 0.165 0.000 2.469 43 K HA 0.605 4.922 4.320 -0.004 0.000 0.254 43 K C -2.927 173.875 176.600 0.337 0.000 0.939 43 K CA -1.871 54.486 56.287 0.116 0.000 0.812 43 K CB 2.861 35.359 32.500 -0.002 0.000 1.301 43 K HN 0.016 nan 8.250 nan 0.000 0.433 44 P HA 0.189 nan 4.420 nan 0.000 0.279 44 P C -1.182 176.198 177.300 0.133 0.000 1.239 44 P CA -0.334 62.925 63.100 0.264 0.000 0.789 44 P CB 0.956 32.806 31.700 0.250 0.000 0.933 45 K N 1.994 122.457 120.400 0.105 0.000 2.512 45 K HA 0.517 4.834 4.320 -0.004 0.000 0.263 45 K C -0.752 175.896 176.600 0.080 0.000 0.966 45 K CA -0.955 55.381 56.287 0.081 0.000 0.851 45 K CB 2.816 35.364 32.500 0.080 0.000 1.395 45 K HN 0.492 nan 8.250 nan 0.000 0.440 46 M N 3.514 123.166 119.600 0.088 0.000 2.294 46 M HA 0.508 4.985 4.480 -0.004 0.000 0.335 46 M C -1.034 175.390 176.300 0.206 0.000 1.079 46 M CA -0.789 54.592 55.300 0.135 0.000 0.982 46 M CB 1.018 33.672 32.600 0.090 0.000 1.651 46 M HN 0.641 nan 8.290 nan 0.000 0.437 47 I N 1.026 121.734 120.570 0.231 0.000 2.828 47 I HA 0.977 5.145 4.170 -0.004 0.000 0.302 47 I C -0.465 175.690 176.117 0.062 0.000 1.101 47 I CA -0.852 60.558 61.300 0.184 0.000 1.031 47 I CB 2.221 40.262 38.000 0.068 0.000 1.231 47 I HN 0.665 nan 8.210 nan 0.000 0.427 48 G N 1.774 110.420 108.800 -0.257 0.000 2.448 48 G HA2 0.758 4.715 3.960 -0.004 0.000 0.324 48 G HA3 0.758 4.715 3.960 -0.004 0.000 0.324 48 G C -0.724 173.894 174.900 -0.470 0.000 1.203 48 G CA -0.629 43.891 45.100 -0.967 0.000 0.954 48 G HN 1.078 nan 8.290 nan 0.000 0.480 49 G N -0.243 108.295 108.800 -0.437 0.000 3.176 49 G HA2 0.437 4.395 3.960 -0.004 0.000 0.272 49 G HA3 0.437 4.395 3.960 -0.004 0.000 0.272 49 G C 0.739 175.511 174.900 -0.213 0.000 1.349 49 G CA -0.597 44.360 45.100 -0.237 0.000 0.953 49 G HN 0.613 nan 8.290 nan 0.000 0.559 50 I N -0.041 120.451 120.570 -0.130 0.000 2.361 50 I HA -0.005 4.163 4.170 -0.004 0.000 0.251 50 I C 2.179 178.244 176.117 -0.087 0.000 1.133 50 I CA 1.786 63.030 61.300 -0.095 0.000 1.413 50 I CB 0.167 38.130 38.000 -0.063 0.000 1.073 50 I HN 0.491 nan 8.210 nan 0.000 0.424 51 G N -0.383 108.364 108.800 -0.088 0.000 3.233 51 G HA2 0.509 4.467 3.960 -0.004 0.000 0.234 51 G HA3 0.509 4.467 3.960 -0.004 0.000 0.234 51 G C 0.424 175.294 174.900 -0.050 0.000 1.137 51 G CA 0.427 45.494 45.100 -0.055 0.000 0.763 51 G HN 0.658 nan 8.290 nan 0.000 0.549 52 G N -0.672 108.055 108.800 -0.123 0.000 2.278 52 G HA2 0.210 4.168 3.960 -0.004 0.000 0.265 52 G HA3 0.210 4.168 3.960 -0.004 0.000 0.265 52 G C -1.393 173.365 174.900 -0.237 0.000 1.329 52 G CA -1.092 43.965 45.100 -0.072 0.000 1.017 52 G HN 0.155 nan 8.290 nan 0.000 0.472 53 F N 0.757 120.708 119.950 0.002 0.000 2.538 53 F HA 0.821 5.345 4.527 -0.004 0.000 0.325 53 F C 0.916 176.716 175.800 0.002 0.000 1.066 53 F CA -0.574 57.427 58.000 0.003 0.000 0.946 53 F CB 1.964 40.967 39.000 0.005 0.000 1.199 53 F HN 0.636 nan 8.300 nan 0.000 0.473 54 I N -1.072 119.593 120.570 0.158 0.000 3.002 54 I HA 0.637 4.805 4.170 -0.004 0.000 0.310 54 I C -1.395 174.784 176.117 0.102 0.000 1.087 54 I CA -1.216 60.143 61.300 0.098 0.000 1.017 54 I CB 2.351 40.374 38.000 0.038 0.000 1.226 54 I HN 0.411 nan 8.210 nan 0.000 0.443 55 K N 3.208 123.648 120.400 0.065 0.000 2.156 55 K HA 0.664 4.982 4.320 -0.004 0.000 0.271 55 K C -0.683 175.930 176.600 0.021 0.000 0.995 55 K CA -0.711 55.607 56.287 0.052 0.000 0.890 55 K CB 2.085 34.611 32.500 0.043 0.000 1.073 55 K HN 0.587 nan 8.250 nan 0.000 0.454 56 V N -0.652 119.275 119.914 0.022 0.000 3.102 56 V HA 0.557 4.674 4.120 -0.004 0.000 0.312 56 V C -0.768 175.299 176.094 -0.044 0.000 1.135 56 V CA -1.393 60.900 62.300 -0.013 0.000 1.022 56 V CB 1.873 33.707 31.823 0.017 0.000 1.056 56 V HN 0.667 nan 8.190 nan 0.000 0.436 57 R N 1.801 122.220 120.500 -0.135 0.000 2.221 57 R HA 0.427 4.764 4.340 -0.004 0.000 0.327 57 R C -0.535 175.762 176.300 -0.005 0.000 1.033 57 R CA -0.358 55.601 56.100 -0.235 0.000 0.887 57 R CB 1.475 31.306 30.300 -0.781 0.000 1.057 57 R HN 0.901 nan 8.270 nan 0.000 0.455 58 Q N 3.581 123.424 119.800 0.072 0.000 2.322 58 Q HA 0.163 4.500 4.340 -0.004 0.000 0.256 58 Q C -1.385 174.662 176.000 0.078 0.000 0.960 58 Q CA -0.431 55.438 55.803 0.110 0.000 0.934 58 Q CB 0.625 29.422 28.738 0.098 0.000 1.200 58 Q HN 0.485 nan 8.270 nan 0.000 0.435 59 Y N 2.721 123.092 120.300 0.119 0.000 2.328 59 Y HA 0.269 4.815 4.550 -0.006 0.000 0.337 59 Y C -0.133 175.817 175.900 0.083 0.000 1.008 59 Y CA -0.679 57.498 58.100 0.128 0.000 1.129 59 Y CB 1.263 39.780 38.460 0.094 0.000 1.185 59 Y HN 0.611 nan 8.280 nan 0.000 0.476 60 D N 1.811 122.328 120.400 0.195 0.000 2.294 60 D HA 0.192 4.830 4.640 -0.004 0.000 0.250 60 D C -0.298 176.078 176.300 0.126 0.000 1.058 60 D CA -0.345 53.733 54.000 0.131 0.000 0.950 60 D CB 0.943 41.792 40.800 0.083 0.000 1.158 60 D HN 0.543 nan 8.370 nan 0.000 0.453 61 Q N -0.276 119.576 119.800 0.088 0.000 2.451 61 Q HA -0.171 4.166 4.340 -0.004 0.000 0.305 61 Q C -0.497 175.546 176.000 0.072 0.000 1.345 61 Q CA 0.294 56.137 55.803 0.068 0.000 0.854 61 Q CB -0.852 27.921 28.738 0.058 0.000 1.162 61 Q HN 0.344 nan 8.270 nan 0.000 0.440 62 I N 1.117 121.730 120.570 0.072 0.000 2.395 62 I HA 0.232 4.400 4.170 -0.004 0.000 0.289 62 I C 0.924 177.055 176.117 0.024 0.000 1.023 62 I CA -0.373 60.953 61.300 0.044 0.000 1.350 62 I CB 0.853 38.867 38.000 0.024 0.000 1.409 62 I HN 0.212 nan 8.210 nan 0.000 0.507 63 I N 7.226 127.805 120.570 0.014 0.000 2.371 63 I HA 0.352 4.520 4.170 -0.004 0.000 0.290 63 I C 0.076 176.194 176.117 0.001 0.000 1.028 63 I CA -0.036 61.270 61.300 0.011 0.000 1.345 63 I CB 1.081 39.088 38.000 0.011 0.000 1.407 63 I HN 0.434 nan 8.210 nan 0.000 0.501 64 I N 5.883 126.456 120.570 0.006 0.000 2.722 64 I HA 0.368 4.536 4.170 -0.004 0.000 0.295 64 I C -1.046 175.079 176.117 0.014 0.000 1.161 64 I CA -0.419 60.883 61.300 0.002 0.000 1.032 64 I CB 2.423 40.423 38.000 -0.001 0.000 1.244 64 I HN 0.618 nan 8.210 nan 0.000 0.421 65 E N 6.981 127.188 120.200 0.013 0.000 2.171 65 E HA 0.579 4.926 4.350 -0.004 0.000 0.271 65 E C -1.543 175.078 176.600 0.034 0.000 0.916 65 E CA -0.687 55.729 56.400 0.026 0.000 0.774 65 E CB 1.711 31.420 29.700 0.014 0.000 1.128 65 E HN 0.522 nan 8.360 nan 0.000 0.403 66 I N 3.722 124.330 120.570 0.064 0.000 2.411 66 I HA 0.325 4.492 4.170 -0.004 0.000 0.284 66 I C 0.144 176.333 176.117 0.120 0.000 1.012 66 I CA -0.522 60.817 61.300 0.065 0.000 1.119 66 I CB 1.764 39.791 38.000 0.044 0.000 1.261 66 I HN 0.817 nan 8.210 nan 0.000 0.448 67 A N 4.804 127.677 122.820 0.088 0.000 2.665 67 A HA -0.116 4.201 4.320 -0.004 0.000 0.301 67 A C 1.541 179.200 177.584 0.125 0.000 1.509 67 A CA 1.106 53.209 52.037 0.110 0.000 0.789 67 A CB -1.791 17.285 19.000 0.127 0.000 1.024 67 A HN 1.828 nan 8.150 nan 0.000 0.460 68 G N -2.472 106.357 108.800 0.048 0.000 2.179 68 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.260 68 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.260 68 G C -0.049 174.779 174.900 -0.120 0.000 0.977 68 G CA 1.022 46.093 45.100 -0.049 0.000 0.641 68 G HN 1.652 nan 8.290 nan 0.000 0.533 69 H N 0.942 120.012 119.070 -0.000 0.000 2.489 69 H HA 0.574 5.127 4.556 -0.004 0.000 0.322 69 H C 0.557 175.886 175.328 0.000 0.000 1.091 69 H CA -0.276 55.772 56.048 0.001 0.000 1.291 69 H CB 0.947 30.709 29.762 0.001 0.000 1.436 69 H HN 0.207 nan 8.280 nan 0.000 0.480 70 K N 1.862 122.317 120.400 0.092 0.000 2.237 70 K HA 0.674 4.991 4.320 -0.004 0.000 0.270 70 K C -0.487 176.151 176.600 0.062 0.000 1.015 70 K CA -0.528 55.793 56.287 0.057 0.000 0.949 70 K CB 1.235 33.753 32.500 0.031 0.000 0.976 70 K HN 0.658 nan 8.250 nan 0.000 0.472 71 A N 2.699 125.544 122.820 0.042 0.000 2.587 71 A HA 0.722 5.040 4.320 -0.004 0.000 0.293 71 A C -1.232 176.368 177.584 0.026 0.000 1.087 71 A CA -0.823 51.234 52.037 0.034 0.000 0.692 71 A CB 1.160 20.178 19.000 0.030 0.000 1.291 71 A HN 0.648 nan 8.150 nan 0.000 0.407 72 I N 0.792 121.377 120.570 0.025 0.000 2.512 72 I HA 0.674 4.842 4.170 -0.004 0.000 0.287 72 I C 0.401 176.535 176.117 0.029 0.000 1.069 72 I CA -0.212 61.104 61.300 0.026 0.000 1.056 72 I CB 2.204 40.220 38.000 0.026 0.000 1.229 72 I HN 1.052 nan 8.210 nan 0.000 0.429 73 G N 3.203 112.023 108.800 0.034 0.000 2.427 73 G HA2 0.341 4.299 3.960 -0.004 0.000 0.306 73 G HA3 0.341 4.299 3.960 -0.004 0.000 0.306 73 G C -1.330 173.602 174.900 0.053 0.000 1.280 73 G CA -0.473 44.651 45.100 0.039 0.000 0.837 73 G HN 0.317 nan 8.290 nan 0.000 0.482 74 T N 0.371 114.958 114.554 0.056 0.000 2.832 74 T HA 0.528 4.876 4.350 -0.004 0.000 0.296 74 T C -0.188 174.556 174.700 0.073 0.000 0.968 74 T CA 0.002 62.149 62.100 0.078 0.000 1.107 74 T CB 1.308 70.218 68.868 0.069 0.000 0.916 74 T HN 0.533 nan 8.240 nan 0.000 0.517 75 V N 4.916 124.892 119.914 0.104 0.000 2.540 75 V HA 0.454 4.571 4.120 -0.004 0.000 0.302 75 V C -0.290 175.885 176.094 0.135 0.000 1.035 75 V CA -0.943 61.405 62.300 0.079 0.000 0.873 75 V CB 1.762 33.599 31.823 0.023 0.000 0.992 75 V HN 0.710 nan 8.190 nan 0.000 0.428 76 L N 4.853 126.128 121.223 0.087 0.000 2.282 76 L HA 0.652 4.990 4.340 -0.004 0.000 0.288 76 L C -0.599 176.303 176.870 0.053 0.000 1.033 76 L CA -0.744 54.150 54.840 0.090 0.000 0.807 76 L CB 1.653 43.746 42.059 0.056 0.000 1.209 76 L HN 0.322 nan 8.230 nan 0.000 0.423 77 V N 2.459 122.410 119.914 0.061 0.000 2.417 77 V HA 0.923 5.040 4.120 -0.004 0.000 0.291 77 V C 0.468 176.538 176.094 -0.040 0.000 1.024 77 V CA -0.137 62.159 62.300 -0.006 0.000 0.861 77 V CB 1.177 32.991 31.823 -0.015 0.000 0.985 77 V HN 1.018 nan 8.190 nan 0.000 0.436 78 G N 5.330 114.106 108.800 -0.040 0.000 2.427 78 G HA2 0.438 4.396 3.960 -0.004 0.000 0.306 78 G HA3 0.438 4.396 3.960 -0.004 0.000 0.306 78 G C -3.185 171.697 174.900 -0.030 0.000 1.280 78 G CA -0.540 44.535 45.100 -0.041 0.000 0.837 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.230 nan 4.420 nan 0.000 0.237 79 P C -0.098 177.192 177.300 -0.016 0.000 1.788 79 P CA 0.343 63.433 63.100 -0.017 0.000 1.061 79 P CB 0.188 31.882 31.700 -0.010 0.000 1.967 80 T N 2.235 116.778 114.554 -0.019 0.000 2.907 80 T HA 0.413 4.760 4.350 -0.004 0.000 0.284 80 T C -1.269 173.419 174.700 -0.019 0.000 1.004 80 T CA -2.100 59.988 62.100 -0.020 0.000 1.063 80 T CB 0.917 69.772 68.868 -0.021 0.000 0.992 80 T HN 0.039 nan 8.240 nan 0.000 0.483 81 P HA 0.179 nan 4.420 nan 0.000 0.227 81 P C -0.290 177.000 177.300 -0.016 0.000 1.161 81 P CA 0.310 63.401 63.100 -0.016 0.000 0.788 81 P CB 0.254 31.945 31.700 -0.015 0.000 0.822 82 V N 0.892 120.796 119.914 -0.018 0.000 2.760 82 V HA 0.244 4.362 4.120 -0.004 0.000 0.309 82 V C -0.363 175.720 176.094 -0.018 0.000 1.077 82 V CA -1.035 61.255 62.300 -0.017 0.000 0.910 82 V CB 2.060 33.874 31.823 -0.016 0.000 1.008 82 V HN -0.081 nan 8.190 nan 0.000 0.424 83 N N 3.893 122.582 118.700 -0.018 0.000 2.497 83 N HA 0.447 5.185 4.740 -0.004 0.000 0.268 83 N C -0.753 174.747 175.510 -0.017 0.000 1.171 83 N CA 0.173 53.212 53.050 -0.019 0.000 0.948 83 N CB 1.268 39.743 38.487 -0.020 0.000 1.069 83 N HN 0.538 nan 8.380 nan 0.000 0.460 84 I N 2.892 123.452 120.570 -0.017 0.000 2.436 84 I HA 0.288 4.456 4.170 -0.004 0.000 0.289 84 I C -0.288 175.821 176.117 -0.013 0.000 1.010 84 I CA -0.722 60.569 61.300 -0.016 0.000 1.098 84 I CB 1.715 39.704 38.000 -0.018 0.000 1.266 84 I HN 0.166 nan 8.210 nan 0.000 0.434 85 I N 5.452 126.014 120.570 -0.013 0.000 2.297 85 I HA 0.390 4.558 4.170 -0.004 0.000 0.291 85 I C 0.836 176.946 176.117 -0.012 0.000 1.033 85 I CA 0.036 61.330 61.300 -0.011 0.000 1.253 85 I CB 0.538 38.532 38.000 -0.011 0.000 1.396 85 I HN 0.636 nan 8.210 nan 0.000 0.476 86 G N 5.745 114.540 108.800 -0.008 0.000 2.568 86 G HA2 0.396 4.354 3.960 -0.004 0.000 0.293 86 G HA3 0.396 4.354 3.960 -0.004 0.000 0.293 86 G C 0.840 175.735 174.900 -0.007 0.000 1.347 86 G CA -0.528 44.567 45.100 -0.008 0.000 1.039 86 G HN 0.558 nan 8.290 nan 0.000 0.523 87 R N 0.131 120.627 120.500 -0.006 0.000 2.152 87 R HA -0.117 4.220 4.340 -0.004 0.000 0.232 87 R C 2.376 178.675 176.300 -0.003 0.000 1.117 87 R CA 1.315 57.411 56.100 -0.006 0.000 0.981 87 R CB -0.140 30.158 30.300 -0.004 0.000 0.870 87 R HN 0.693 nan 8.270 nan 0.000 0.451 88 N N 1.228 119.930 118.700 0.003 0.000 2.205 88 N HA -0.193 4.544 4.740 -0.004 0.000 0.186 88 N C 1.491 177.005 175.510 0.006 0.000 1.015 88 N CA 1.460 54.514 53.050 0.008 0.000 0.862 88 N CB -0.218 38.278 38.487 0.015 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.310 120.914 121.223 0.002 0.000 2.470 89 L HA 0.237 4.575 4.340 -0.004 0.000 0.219 89 L C 2.388 179.250 176.870 -0.013 0.000 1.071 89 L CA -0.040 54.800 54.840 -0.001 0.000 0.850 89 L CB -0.104 41.956 42.059 0.002 0.000 1.040 89 L HN -0.021 nan 8.230 nan 0.000 0.475 90 L N 0.352 121.564 121.223 -0.019 0.000 2.131 90 L HA -0.175 4.162 4.340 -0.004 0.000 0.210 90 L C 2.761 179.609 176.870 -0.036 0.000 1.092 90 L CA 1.936 56.756 54.840 -0.034 0.000 0.759 90 L CB -0.846 41.196 42.059 -0.029 0.000 0.903 90 L HN 0.447 nan 8.230 nan 0.000 0.435 91 T N -3.928 110.613 114.554 -0.022 0.000 2.915 91 T HA -0.191 4.156 4.350 -0.004 0.000 0.269 91 T C 1.727 176.416 174.700 -0.018 0.000 1.071 91 T CA 0.763 62.852 62.100 -0.019 0.000 1.132 91 T CB -0.163 68.700 68.868 -0.009 0.000 0.878 91 T HN 0.369 nan 8.240 nan 0.000 0.479 92 Q N 0.748 120.540 119.800 -0.013 0.000 2.297 92 Q HA 0.155 4.493 4.340 -0.004 0.000 0.204 92 Q C 2.141 178.135 176.000 -0.010 0.000 0.962 92 Q CA 1.014 56.815 55.803 -0.003 0.000 0.879 92 Q CB -0.255 28.487 28.738 0.008 0.000 0.947 92 Q HN 0.836 nan 8.270 nan 0.000 0.462 93 I N -4.484 116.057 120.570 -0.048 0.000 3.904 93 I HA 0.397 4.565 4.170 -0.004 0.000 0.333 93 I C 0.714 176.727 176.117 -0.173 0.000 1.361 93 I CA 0.439 61.668 61.300 -0.118 0.000 1.116 93 I CB 0.149 38.030 38.000 -0.198 0.000 1.028 93 I HN 0.125 nan 8.210 nan 0.000 0.398 94 G N 1.774 110.521 108.800 -0.089 0.000 2.137 94 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.237 94 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.237 94 G C 0.336 175.189 174.900 -0.077 0.000 1.002 94 G CA 0.005 45.064 45.100 -0.069 0.000 0.702 94 G HN 0.929 nan 8.290 nan 0.000 0.515 95 A N 0.089 122.859 122.820 -0.083 0.000 2.388 95 A HA 0.848 5.166 4.320 -0.004 0.000 0.257 95 A C 0.774 178.334 177.584 -0.040 0.000 1.095 95 A CA 1.112 53.108 52.037 -0.069 0.000 0.791 95 A CB 0.576 19.535 19.000 -0.068 0.000 1.029 95 A HN 1.883 nan 8.150 nan 0.000 0.489 96 T N -0.424 114.112 114.554 -0.030 0.000 2.896 96 T HA 0.588 4.935 4.350 -0.004 0.000 0.297 96 T C -0.899 173.801 174.700 -0.000 0.000 1.108 96 T CA -0.745 61.346 62.100 -0.015 0.000 1.004 96 T CB 1.013 69.871 68.868 -0.017 0.000 1.159 96 T HN 0.593 nan 8.240 nan 0.000 0.499 97 L N 1.973 123.207 121.223 0.019 0.000 2.289 97 L HA 0.581 4.918 4.340 -0.004 0.000 0.285 97 L C -0.511 176.404 176.870 0.075 0.000 1.049 97 L CA -0.434 54.443 54.840 0.061 0.000 0.804 97 L CB 0.732 42.846 42.059 0.092 0.000 1.195 97 L HN 0.789 nan 8.230 nan 0.000 0.428 98 N N 5.260 124.026 118.700 0.111 0.000 2.249 98 N HA 0.725 5.463 4.740 -0.004 0.000 0.296 98 N C -1.413 174.221 175.510 0.207 0.000 1.051 98 N CA -0.312 52.777 53.050 0.065 0.000 0.815 98 N CB 2.463 40.964 38.487 0.023 0.000 1.487 98 N HN 0.509 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574