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 2i4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.268 120.077 119.800 0.015 0.000 2.312 2 Q HA 0.712 5.051 4.340 -0.001 0.000 0.263 2 Q C -1.073 174.938 176.000 0.018 0.000 0.995 2 Q CA -0.737 55.075 55.803 0.015 0.000 0.853 2 Q CB 1.300 30.050 28.738 0.019 0.000 1.300 2 Q HN 0.361 nan 8.270 nan 0.000 0.448 3 I N 2.660 123.237 120.570 0.012 0.000 2.382 3 I HA 0.210 4.379 4.170 -0.001 0.000 0.286 3 I C 0.290 176.415 176.117 0.014 0.000 1.002 3 I CA -0.599 60.711 61.300 0.016 0.000 1.135 3 I CB 1.963 39.967 38.000 0.006 0.000 1.288 3 I HN 0.591 nan 8.210 nan 0.000 0.448 4 T N 5.751 120.329 114.554 0.040 0.000 2.856 4 T HA 0.310 4.659 4.350 -0.001 0.000 0.306 4 T C 0.771 175.474 174.700 0.004 0.000 1.062 4 T CA 0.114 62.235 62.100 0.035 0.000 1.083 4 T CB 0.503 69.474 68.868 0.171 0.000 0.984 4 T HN 0.483 nan 8.240 nan 0.000 0.542 5 L N 2.717 123.885 121.223 -0.093 0.000 2.769 5 L HA 0.260 4.599 4.340 -0.001 0.000 0.240 5 L C 1.276 178.126 176.870 -0.035 0.000 1.163 5 L CA -0.314 54.475 54.840 -0.085 0.000 0.962 5 L CB -0.023 41.949 42.059 -0.145 0.000 1.258 5 L HN 0.796 nan 8.230 nan 0.000 0.513 6 W N 0.824 122.121 121.300 -0.005 0.000 2.374 6 W HA -0.119 4.540 4.660 -0.001 0.000 0.288 6 W C 1.073 177.589 176.519 -0.006 0.000 1.218 6 W CA 0.191 57.533 57.345 -0.005 0.000 1.245 6 W CB 0.225 29.684 29.460 -0.003 0.000 1.126 6 W HN 0.195 nan 8.180 nan 0.000 0.545 7 Q N -1.141 118.792 119.800 0.222 0.000 2.496 7 Q HA 0.346 4.685 4.340 -0.001 0.000 0.286 7 Q C -0.367 175.676 176.000 0.071 0.000 1.103 7 Q CA -0.920 54.956 55.803 0.122 0.000 0.813 7 Q CB 1.014 29.809 28.738 0.096 0.000 1.444 7 Q HN -0.138 nan 8.270 nan 0.000 0.443 8 R N 2.214 122.742 120.500 0.045 0.000 2.502 8 R HA 0.094 4.434 4.340 -0.001 0.000 0.292 8 R C -1.911 174.402 176.300 0.021 0.000 0.998 8 R CA -0.949 55.166 56.100 0.024 0.000 1.056 8 R CB -0.151 30.158 30.300 0.015 0.000 0.939 8 R HN 0.362 nan 8.270 nan 0.000 0.411 9 P HA 0.042 nan 4.420 nan 0.000 0.256 9 P C -0.650 176.652 177.300 0.004 0.000 1.688 9 P CA 0.274 63.379 63.100 0.008 0.000 1.162 9 P CB 0.172 31.870 31.700 -0.002 0.000 1.870 10 L N 3.538 124.766 121.223 0.008 0.000 2.334 10 L HA 0.550 4.889 4.340 -0.001 0.000 0.277 10 L C 0.860 177.733 176.870 0.004 0.000 1.075 10 L CA -0.819 54.024 54.840 0.005 0.000 0.804 10 L CB 1.660 43.722 42.059 0.006 0.000 1.174 10 L HN 0.150 nan 8.230 nan 0.000 0.438 11 V N -0.951 118.964 119.914 0.001 0.000 3.181 11 V HA 0.631 4.751 4.120 -0.001 0.000 0.308 11 V C -0.408 175.687 176.094 0.002 0.000 1.214 11 V CA -0.637 61.664 62.300 0.002 0.000 1.053 11 V CB 2.037 33.859 31.823 -0.001 0.000 1.069 11 V HN 0.649 nan 8.190 nan 0.000 0.441 12 T N 3.887 118.444 114.554 0.004 0.000 2.749 12 T HA 0.720 5.069 4.350 -0.001 0.000 0.287 12 T C -0.039 174.663 174.700 0.005 0.000 0.970 12 T CA -0.079 62.023 62.100 0.003 0.000 0.980 12 T CB 0.675 69.546 68.868 0.004 0.000 0.924 12 T HN 0.946 nan 8.240 nan 0.000 0.456 13 I N -0.152 120.419 120.570 0.002 0.000 2.822 13 I HA 0.912 5.081 4.170 -0.001 0.000 0.312 13 I C -0.528 175.589 176.117 0.000 0.000 1.011 13 I CA -1.367 59.935 61.300 0.003 0.000 1.105 13 I CB 1.747 39.747 38.000 0.000 0.000 1.291 13 I HN 0.246 nan 8.210 nan 0.000 0.474 14 K N 4.582 124.983 120.400 0.002 0.000 2.413 14 K HA 0.716 5.036 4.320 -0.001 0.000 0.257 14 K C -1.656 174.940 176.600 -0.006 0.000 0.946 14 K CA -0.590 55.695 56.287 -0.002 0.000 0.823 14 K CB 1.353 33.854 32.500 0.002 0.000 1.109 14 K HN 0.825 nan 8.250 nan 0.000 0.427 15 I N 2.806 123.367 120.570 -0.015 0.000 2.710 15 I HA 0.396 4.566 4.170 -0.001 0.000 0.290 15 I C 0.182 176.278 176.117 -0.034 0.000 1.318 15 I CA 0.100 61.385 61.300 -0.024 0.000 1.045 15 I CB 1.775 39.757 38.000 -0.030 0.000 1.307 15 I HN 0.810 nan 8.210 nan 0.000 0.424 16 G N 4.540 113.318 108.800 -0.036 0.000 2.233 16 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.270 16 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.270 16 G C 1.046 175.928 174.900 -0.030 0.000 1.011 16 G CA 0.573 45.648 45.100 -0.042 0.000 0.762 16 G HN 2.156 nan 8.290 nan 0.000 0.511 17 G N -2.136 106.651 108.800 -0.021 0.000 2.136 17 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.242 17 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.242 17 G C 0.045 174.935 174.900 -0.016 0.000 0.989 17 G CA 1.077 46.168 45.100 -0.016 0.000 0.682 17 G HN 1.291 nan 8.290 nan 0.000 0.522 18 Q N -0.642 119.146 119.800 -0.020 0.000 2.365 18 Q HA 0.710 5.050 4.340 -0.001 0.000 0.269 18 Q C -0.442 175.549 176.000 -0.015 0.000 1.061 18 Q CA -1.103 54.689 55.803 -0.019 0.000 0.816 18 Q CB 2.156 30.879 28.738 -0.025 0.000 1.325 18 Q HN 0.094 nan 8.270 nan 0.000 0.446 19 L N 2.372 123.588 121.223 -0.012 0.000 2.275 19 L HA 0.511 4.851 4.340 -0.001 0.000 0.288 19 L C -0.308 176.556 176.870 -0.010 0.000 1.046 19 L CA 0.115 54.950 54.840 -0.009 0.000 0.805 19 L CB 0.747 42.802 42.059 -0.005 0.000 1.193 19 L HN 0.591 nan 8.230 nan 0.000 0.426 20 K N 2.098 122.492 120.400 -0.009 0.000 2.435 20 K HA 0.416 4.735 4.320 -0.001 0.000 0.251 20 K C -0.825 175.771 176.600 -0.007 0.000 0.954 20 K CA -0.775 55.506 56.287 -0.010 0.000 0.820 20 K CB 2.914 35.405 32.500 -0.014 0.000 1.292 20 K HN 0.450 nan 8.250 nan 0.000 0.436 21 E N 1.302 121.498 120.200 -0.006 0.000 2.197 21 E HA 0.515 4.864 4.350 -0.001 0.000 0.281 21 E C -1.462 175.135 176.600 -0.005 0.000 0.995 21 E CA -0.516 55.882 56.400 -0.004 0.000 0.808 21 E CB 1.272 30.970 29.700 -0.003 0.000 1.093 21 E HN 0.635 nan 8.360 nan 0.000 0.394 22 A N 3.882 126.699 122.820 -0.005 0.000 2.527 22 A HA 0.550 4.869 4.320 -0.001 0.000 0.293 22 A C -1.738 175.842 177.584 -0.006 0.000 1.117 22 A CA -0.788 51.246 52.037 -0.006 0.000 0.723 22 A CB 1.346 20.342 19.000 -0.007 0.000 1.313 22 A HN 0.557 nan 8.150 nan 0.000 0.411 23 L N 1.239 122.457 121.223 -0.008 0.000 2.272 23 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 23 L C -0.693 176.170 176.870 -0.012 0.000 1.032 23 L CA -0.269 54.566 54.840 -0.009 0.000 0.810 23 L CB 0.662 42.715 42.059 -0.010 0.000 1.205 23 L HN 0.583 nan 8.230 nan 0.000 0.422 24 L N 5.152 126.368 121.223 -0.013 0.000 2.515 24 L HA 0.187 4.526 4.340 -0.001 0.000 0.281 24 L C -0.342 176.516 176.870 -0.020 0.000 1.131 24 L CA 0.144 54.973 54.840 -0.017 0.000 0.905 24 L CB -0.099 41.949 42.059 -0.019 0.000 1.246 24 L HN 0.583 nan 8.230 nan 0.000 0.463 25 D N 1.791 122.179 120.400 -0.020 0.000 2.453 25 D HA 0.114 4.754 4.640 -0.001 0.000 0.238 25 D C 1.212 177.497 176.300 -0.026 0.000 1.088 25 D CA -0.391 53.595 54.000 -0.024 0.000 0.854 25 D CB 1.500 42.286 40.800 -0.022 0.000 1.076 25 D HN 0.537 nan 8.370 nan 0.000 0.533 26 T N -0.172 114.364 114.554 -0.031 0.000 3.035 26 T HA 0.019 4.368 4.350 -0.001 0.000 0.268 26 T C 1.701 176.381 174.700 -0.032 0.000 1.109 26 T CA 0.687 62.768 62.100 -0.031 0.000 1.119 26 T CB 0.070 68.915 68.868 -0.038 0.000 0.900 26 T HN 0.304 nan 8.240 nan 0.000 0.503 27 G N 0.690 109.469 108.800 -0.035 0.000 2.880 27 G HA2 0.482 4.441 3.960 -0.001 0.000 0.209 27 G HA3 0.482 4.441 3.960 -0.001 0.000 0.209 27 G C 0.490 175.370 174.900 -0.033 0.000 1.157 27 G CA 0.042 45.120 45.100 -0.037 0.000 0.779 27 G HN 0.808 nan 8.290 nan 0.000 0.539 28 A N 0.580 123.383 122.820 -0.028 0.000 2.260 28 A HA 0.518 4.837 4.320 -0.001 0.000 0.314 28 A C 0.717 178.292 177.584 -0.016 0.000 1.257 28 A CA -0.471 51.552 52.037 -0.024 0.000 0.871 28 A CB 0.755 19.742 19.000 -0.021 0.000 1.166 28 A HN 0.052 nan 8.150 nan 0.000 0.522 29 D N 1.042 121.434 120.400 -0.013 0.000 2.117 29 D HA -0.055 4.585 4.640 -0.001 0.000 0.198 29 D C 0.063 176.365 176.300 0.003 0.000 0.982 29 D CA 1.550 55.547 54.000 -0.004 0.000 0.828 29 D CB 0.269 41.069 40.800 -0.000 0.000 0.967 29 D HN 0.616 nan 8.370 nan 0.000 0.464 30 D N -0.480 119.923 120.400 0.005 0.000 2.374 30 D HA 0.238 4.877 4.640 -0.001 0.000 0.239 30 D C -0.378 175.928 176.300 0.010 0.000 0.991 30 D CA -0.302 53.706 54.000 0.013 0.000 0.960 30 D CB 1.951 42.765 40.800 0.024 0.000 1.284 30 D HN -0.225 nan 8.370 nan 0.000 0.512 31 T N 0.626 115.190 114.554 0.017 0.000 2.817 31 T HA 0.396 4.745 4.350 -0.001 0.000 0.293 31 T C -0.067 174.644 174.700 0.019 0.000 0.964 31 T CA -0.375 61.733 62.100 0.014 0.000 1.085 31 T CB 0.816 69.694 68.868 0.017 0.000 0.921 31 T HN 0.038 nan 8.240 nan 0.000 0.502 32 V N 5.292 125.212 119.914 0.010 0.000 2.525 32 V HA 0.507 4.626 4.120 -0.001 0.000 0.299 32 V C -0.392 175.704 176.094 0.002 0.000 1.034 32 V CA -0.862 61.444 62.300 0.011 0.000 0.863 32 V CB 1.412 33.237 31.823 0.004 0.000 0.999 32 V HN 0.715 nan 8.190 nan 0.000 0.423 33 L N 3.485 124.709 121.223 0.002 0.000 2.333 33 L HA 0.627 4.966 4.340 -0.001 0.000 0.269 33 L C 0.580 177.441 176.870 -0.015 0.000 1.010 33 L CA -0.808 54.026 54.840 -0.010 0.000 0.818 33 L CB 2.102 44.150 42.059 -0.018 0.000 1.306 33 L HN 0.798 nan 8.230 nan 0.000 0.430 34 E N 0.989 121.178 120.200 -0.019 0.000 2.425 34 E HA 0.057 4.406 4.350 -0.001 0.000 0.258 34 E C -0.750 175.831 176.600 -0.031 0.000 1.151 34 E CA -0.742 55.645 56.400 -0.022 0.000 0.958 34 E CB 0.534 30.222 29.700 -0.020 0.000 0.968 34 E HN 0.339 nan 8.360 nan 0.000 0.451 35 E N 1.424 121.603 120.200 -0.034 0.000 2.765 35 E HA -0.067 4.282 4.350 -0.001 0.000 0.256 35 E C 0.140 176.709 176.600 -0.051 0.000 0.935 35 E CA 1.022 57.395 56.400 -0.046 0.000 0.954 35 E CB -0.033 29.641 29.700 -0.043 0.000 0.908 35 E HN 0.522 nan 8.360 nan 0.000 0.500 36 M N -0.884 118.674 119.600 -0.069 0.000 2.694 36 M HA 0.296 4.776 4.480 -0.001 0.000 0.276 36 M C -0.936 175.296 176.300 -0.112 0.000 1.167 36 M CA -0.928 54.324 55.300 -0.080 0.000 0.849 36 M CB 1.753 34.303 32.600 -0.083 0.000 1.705 36 M HN 0.189 nan 8.290 nan 0.000 0.504 37 S N 1.979 117.617 115.700 -0.104 0.000 2.525 37 S HA 0.843 5.313 4.470 -0.001 0.000 0.278 37 S C -0.742 173.740 174.600 -0.197 0.000 1.234 37 S CA -0.657 57.473 58.200 -0.117 0.000 1.058 37 S CB 1.026 64.194 63.200 -0.053 0.000 0.983 37 S HN 0.707 nan 8.310 nan 0.000 0.495 38 L N 3.011 124.035 121.223 -0.331 0.000 2.401 38 L HA 0.600 4.939 4.340 -0.001 0.000 0.266 38 L C -2.189 174.551 176.870 -0.217 0.000 0.991 38 L CA -2.243 52.329 54.840 -0.446 0.000 0.818 38 L CB 2.579 44.048 42.059 -0.983 0.000 1.321 38 L HN 0.584 nan 8.230 nan 0.000 0.413 39 P HA 0.438 nan 4.420 nan 0.000 0.274 39 P C -0.018 177.402 177.300 0.201 0.000 1.246 39 P CA 0.214 63.359 63.100 0.075 0.000 0.795 39 P CB 1.346 33.070 31.700 0.039 0.000 1.006 40 G N 0.312 109.242 108.800 0.218 0.000 2.610 40 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.304 40 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.304 40 G C -0.677 174.391 174.900 0.279 0.000 1.309 40 G CA -0.539 44.699 45.100 0.229 0.000 0.906 40 G HN 0.943 nan 8.290 nan 0.000 0.521 41 R N -0.032 120.556 120.500 0.146 0.000 2.536 41 R HA 0.717 5.057 4.340 -0.001 0.000 0.279 41 R C -0.060 176.187 176.300 -0.088 0.000 1.001 41 R CA -0.246 55.842 56.100 -0.020 0.000 1.027 41 R CB 1.351 31.582 30.300 -0.116 0.000 1.096 41 R HN 1.340 nan 8.270 nan 0.000 0.502 42 W N 0.539 121.655 121.300 -0.308 0.000 2.975 42 W HA 0.623 5.283 4.660 0.001 0.000 0.342 42 W C -1.441 174.920 176.519 -0.262 0.000 1.168 42 W CA -1.180 55.859 57.345 -0.510 0.000 1.141 42 W CB 0.996 29.849 29.460 -1.011 0.000 1.445 42 W HN 0.405 nan 8.180 nan 0.000 0.560 43 K N 2.221 122.662 120.400 0.068 0.000 2.371 43 K HA 0.422 4.742 4.320 -0.001 0.000 0.251 43 K C -2.517 174.237 176.600 0.255 0.000 0.934 43 K CA -1.760 54.546 56.287 0.032 0.000 0.798 43 K CB 2.808 35.300 32.500 -0.013 0.000 1.204 43 K HN 0.040 nan 8.250 nan 0.000 0.427 44 P HA 0.125 nan 4.420 nan 0.000 0.275 44 P C -1.217 176.160 177.300 0.128 0.000 1.227 44 P CA -0.210 63.045 63.100 0.257 0.000 0.781 44 P CB 1.058 32.903 31.700 0.242 0.000 0.906 45 K N 2.352 122.815 120.400 0.105 0.000 2.536 45 K HA 0.561 4.880 4.320 -0.001 0.000 0.269 45 K C -1.136 175.518 176.600 0.090 0.000 0.965 45 K CA -0.816 55.522 56.287 0.084 0.000 0.860 45 K CB 1.673 34.220 32.500 0.079 0.000 1.423 45 K HN 0.340 nan 8.250 nan 0.000 0.438 46 M N 4.897 124.562 119.600 0.108 0.000 2.253 46 M HA 0.417 4.897 4.480 -0.001 0.000 0.314 46 M C -0.537 175.927 176.300 0.274 0.000 1.019 46 M CA -0.696 54.708 55.300 0.172 0.000 0.932 46 M CB 1.047 33.714 32.600 0.112 0.000 1.606 46 M HN 0.569 nan 8.290 nan 0.000 0.430 47 I N -0.071 120.653 120.570 0.257 0.000 2.569 47 I HA 1.006 5.176 4.170 -0.001 0.000 0.296 47 I C -0.019 176.036 176.117 -0.104 0.000 1.028 47 I CA -0.795 60.583 61.300 0.129 0.000 1.082 47 I CB 2.250 40.272 38.000 0.035 0.000 1.264 47 I HN 0.632 nan 8.210 nan 0.000 0.429 48 G N 2.301 110.763 108.800 -0.562 0.000 2.481 48 G HA2 0.814 4.774 3.960 -0.001 0.000 0.315 48 G HA3 0.814 4.774 3.960 -0.001 0.000 0.315 48 G C -0.734 173.823 174.900 -0.572 0.000 1.231 48 G CA -0.562 43.832 45.100 -1.177 0.000 0.968 48 G HN 1.109 nan 8.290 nan 0.000 0.482 49 G N -0.667 107.871 108.800 -0.437 0.000 2.772 49 G HA2 0.463 4.423 3.960 -0.001 0.000 0.284 49 G HA3 0.463 4.423 3.960 -0.001 0.000 0.284 49 G C -0.832 173.964 174.900 -0.174 0.000 1.217 49 G CA -0.929 44.029 45.100 -0.236 0.000 0.831 49 G HN 0.703 nan 8.290 nan 0.000 0.523 50 I N 1.760 122.266 120.570 -0.107 0.000 2.618 50 I HA 0.311 4.480 4.170 -0.001 0.000 0.284 50 I C 1.517 177.598 176.117 -0.059 0.000 1.146 50 I CA 1.928 63.186 61.300 -0.070 0.000 1.425 50 I CB 0.776 38.747 38.000 -0.049 0.000 1.383 50 I HN 1.212 nan 8.210 nan 0.000 0.562 51 G N 3.713 112.489 108.800 -0.039 0.000 2.175 51 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.244 51 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.244 51 G C 0.529 175.427 174.900 -0.003 0.000 0.982 51 G CA -0.111 44.979 45.100 -0.017 0.000 0.641 51 G HN 1.536 nan 8.290 nan 0.000 0.527 52 G N -1.361 107.419 108.800 -0.034 0.000 2.447 52 G HA2 0.314 4.273 3.960 -0.001 0.000 0.220 52 G HA3 0.314 4.273 3.960 -0.001 0.000 0.220 52 G C -0.339 174.518 174.900 -0.071 0.000 1.261 52 G CA -0.143 44.974 45.100 0.028 0.000 1.000 52 G HN 1.151 nan 8.290 nan 0.000 0.515 53 F N 0.699 120.650 119.950 0.001 0.000 2.440 53 F HA 0.808 5.334 4.527 -0.001 0.000 0.328 53 F C 1.116 176.917 175.800 0.001 0.000 1.070 53 F CA -0.217 57.784 58.000 0.002 0.000 1.011 53 F CB 1.636 40.638 39.000 0.004 0.000 1.226 53 F HN 0.655 nan 8.300 nan 0.000 0.491 54 I N -0.789 119.894 120.570 0.189 0.000 2.686 54 I HA 0.526 4.696 4.170 -0.001 0.000 0.295 54 I C -1.095 175.086 176.117 0.108 0.000 1.114 54 I CA -1.112 60.252 61.300 0.107 0.000 1.038 54 I CB 2.174 40.203 38.000 0.047 0.000 1.238 54 I HN 0.463 nan 8.210 nan 0.000 0.420 55 K N 4.800 125.244 120.400 0.072 0.000 2.205 55 K HA 0.682 5.001 4.320 -0.001 0.000 0.279 55 K C -0.738 175.880 176.600 0.030 0.000 1.027 55 K CA -0.522 55.800 56.287 0.058 0.000 0.932 55 K CB 1.436 33.961 32.500 0.041 0.000 1.032 55 K HN 0.690 nan 8.250 nan 0.000 0.466 56 V N 0.562 120.495 119.914 0.032 0.000 3.160 56 V HA 0.617 4.737 4.120 -0.001 0.000 0.310 56 V C -1.148 174.943 176.094 -0.006 0.000 1.181 56 V CA -1.276 61.028 62.300 0.006 0.000 1.047 56 V CB 1.847 33.688 31.823 0.030 0.000 1.068 56 V HN 0.776 nan 8.190 nan 0.000 0.441 57 R N 1.472 121.939 120.500 -0.054 0.000 2.295 57 R HA 0.478 4.818 4.340 -0.001 0.000 0.324 57 R C -0.726 175.575 176.300 0.002 0.000 0.968 57 R CA -0.452 55.582 56.100 -0.109 0.000 0.837 57 R CB 1.921 31.910 30.300 -0.517 0.000 1.133 57 R HN 0.900 nan 8.270 nan 0.000 0.450 58 Q N 3.529 123.350 119.800 0.036 0.000 2.322 58 Q HA 0.176 4.515 4.340 -0.001 0.000 0.256 58 Q C -1.396 174.579 176.000 -0.041 0.000 0.960 58 Q CA -0.267 55.565 55.803 0.049 0.000 0.934 58 Q CB 0.620 29.395 28.738 0.062 0.000 1.200 58 Q HN 0.502 nan 8.270 nan 0.000 0.435 59 Y N 2.591 122.963 120.300 0.120 0.000 2.352 59 Y HA 0.334 4.884 4.550 -0.001 0.000 0.339 59 Y C -0.276 175.669 175.900 0.076 0.000 0.992 59 Y CA -0.723 57.446 58.100 0.116 0.000 1.100 59 Y CB 1.589 40.105 38.460 0.092 0.000 1.192 59 Y HN 0.616 nan 8.280 nan 0.000 0.458 60 D N 1.998 122.518 120.400 0.200 0.000 2.340 60 D HA 0.214 4.853 4.640 -0.001 0.000 0.243 60 D C -0.462 175.908 176.300 0.117 0.000 0.988 60 D CA -0.365 53.711 54.000 0.126 0.000 0.959 60 D CB 1.220 42.067 40.800 0.079 0.000 1.226 60 D HN 0.446 nan 8.370 nan 0.000 0.509 61 Q N 0.018 119.867 119.800 0.081 0.000 2.463 61 Q HA -0.158 4.181 4.340 -0.001 0.000 0.299 61 Q C -0.627 175.412 176.000 0.064 0.000 1.353 61 Q CA 0.641 56.483 55.803 0.064 0.000 0.828 61 Q CB -1.221 27.551 28.738 0.058 0.000 1.157 61 Q HN 0.424 nan 8.270 nan 0.000 0.436 62 I N 1.113 121.721 120.570 0.063 0.000 2.359 62 I HA 0.269 4.438 4.170 -0.001 0.000 0.294 62 I C 0.633 176.767 176.117 0.028 0.000 0.987 62 I CA -1.042 60.283 61.300 0.042 0.000 1.225 62 I CB 1.282 39.304 38.000 0.037 0.000 1.366 62 I HN 0.199 nan 8.210 nan 0.000 0.466 63 L N 8.541 129.775 121.223 0.017 0.000 2.305 63 L HA 0.529 4.868 4.340 -0.001 0.000 0.281 63 L C -0.623 176.253 176.870 0.010 0.000 1.085 63 L CA 0.333 55.182 54.840 0.016 0.000 0.813 63 L CB 0.433 42.500 42.059 0.013 0.000 1.157 63 L HN 0.373 nan 8.230 nan 0.000 0.436 64 I N 4.672 125.251 120.570 0.016 0.000 2.534 64 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 64 I C -0.590 175.541 176.117 0.025 0.000 1.077 64 I CA -0.597 60.711 61.300 0.014 0.000 1.051 64 I CB 2.044 40.051 38.000 0.012 0.000 1.234 64 I HN 0.611 nan 8.210 nan 0.000 0.425 65 E N 7.303 127.516 120.200 0.022 0.000 2.227 65 E HA 0.584 4.933 4.350 -0.001 0.000 0.282 65 E C -1.358 175.264 176.600 0.036 0.000 1.015 65 E CA -0.467 55.953 56.400 0.034 0.000 0.823 65 E CB 1.966 31.681 29.700 0.024 0.000 1.081 65 E HN 0.576 nan 8.360 nan 0.000 0.396 66 I N 4.476 125.080 120.570 0.057 0.000 2.627 66 I HA 0.153 4.322 4.170 -0.001 0.000 0.288 66 I C -0.809 175.344 176.117 0.061 0.000 1.202 66 I CA -0.519 60.806 61.300 0.042 0.000 1.050 66 I CB 0.940 38.951 38.000 0.019 0.000 1.264 66 I HN 0.843 nan 8.210 nan 0.000 0.429 67 C N 5.516 124.846 119.300 0.049 0.000 4.397 67 C HA -0.140 4.319 4.460 -0.001 0.000 0.291 67 C C 1.479 176.559 174.990 0.150 0.000 1.408 67 C CA 0.930 59.985 59.018 0.061 0.000 1.971 67 C CB -2.590 25.151 27.740 0.002 0.000 1.258 67 C HN 1.603 nan 8.230 nan 0.000 0.795 68 G N -1.165 107.710 108.800 0.126 0.000 2.159 68 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.256 68 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.256 68 G C -0.167 174.796 174.900 0.106 0.000 0.977 68 G CA 0.559 45.725 45.100 0.110 0.000 0.652 68 G HN 0.878 nan 8.290 nan 0.000 0.531 69 H N 0.308 119.380 119.070 0.004 0.000 2.481 69 H HA 0.431 4.986 4.556 -0.001 0.000 0.333 69 H C -0.386 174.944 175.328 0.004 0.000 1.066 69 H CA -0.703 55.348 56.048 0.004 0.000 1.209 69 H CB 1.337 31.102 29.762 0.005 0.000 1.445 69 H HN -0.006 nan 8.280 nan 0.000 0.488 70 K N 2.167 122.607 120.400 0.067 0.000 2.267 70 K HA 0.460 4.779 4.320 -0.001 0.000 0.282 70 K C -0.589 176.047 176.600 0.060 0.000 1.078 70 K CA -0.290 56.025 56.287 0.046 0.000 0.903 70 K CB 1.263 33.771 32.500 0.014 0.000 1.111 70 K HN 0.587 nan 8.250 nan 0.000 0.475 71 A N 3.739 126.595 122.820 0.060 0.000 2.413 71 A HA 0.760 5.080 4.320 -0.001 0.000 0.307 71 A C -0.817 176.790 177.584 0.038 0.000 1.087 71 A CA -0.829 51.241 52.037 0.055 0.000 0.750 71 A CB 0.824 19.860 19.000 0.060 0.000 1.296 71 A HN 0.656 nan 8.150 nan 0.000 0.423 72 I N 0.863 121.455 120.570 0.036 0.000 2.562 72 I HA 0.765 4.935 4.170 -0.001 0.000 0.301 72 I C 0.654 176.792 176.117 0.035 0.000 1.003 72 I CA -0.406 60.914 61.300 0.033 0.000 1.127 72 I CB 2.243 40.262 38.000 0.032 0.000 1.304 72 I HN 0.899 nan 8.210 nan 0.000 0.446 73 G N 2.533 111.356 108.800 0.039 0.000 2.430 73 G HA2 0.311 4.270 3.960 -0.001 0.000 0.300 73 G HA3 0.311 4.270 3.960 -0.001 0.000 0.300 73 G C -1.381 173.552 174.900 0.055 0.000 1.330 73 G CA -0.543 44.582 45.100 0.041 0.000 0.813 73 G HN 0.394 nan 8.290 nan 0.000 0.487 74 T N 0.115 114.704 114.554 0.058 0.000 2.897 74 T HA 0.528 4.877 4.350 -0.001 0.000 0.294 74 T C -0.181 174.567 174.700 0.080 0.000 1.004 74 T CA 0.003 62.150 62.100 0.078 0.000 1.106 74 T CB 1.308 70.217 68.868 0.067 0.000 0.949 74 T HN 0.582 nan 8.240 nan 0.000 0.520 75 V N 4.850 124.835 119.914 0.118 0.000 2.531 75 V HA 0.424 4.543 4.120 -0.001 0.000 0.301 75 V C -0.337 175.850 176.094 0.155 0.000 1.034 75 V CA -0.870 61.493 62.300 0.106 0.000 0.865 75 V CB 1.643 33.509 31.823 0.072 0.000 0.995 75 V HN 0.701 nan 8.190 nan 0.000 0.424 76 L N 5.107 126.392 121.223 0.104 0.000 2.295 76 L HA 0.662 5.001 4.340 -0.001 0.000 0.285 76 L C -0.625 176.293 176.870 0.081 0.000 1.035 76 L CA -0.750 54.152 54.840 0.102 0.000 0.806 76 L CB 1.775 43.872 42.059 0.064 0.000 1.214 76 L HN 0.342 nan 8.230 nan 0.000 0.426 77 V N 2.478 122.449 119.914 0.095 0.000 2.409 77 V HA 0.900 5.019 4.120 -0.001 0.000 0.291 77 V C 0.384 176.477 176.094 -0.002 0.000 1.020 77 V CA -0.231 62.094 62.300 0.041 0.000 0.848 77 V CB 1.281 33.135 31.823 0.052 0.000 0.990 77 V HN 0.997 nan 8.190 nan 0.000 0.430 78 G N 5.023 113.815 108.800 -0.012 0.000 2.489 78 G HA2 0.494 4.453 3.960 -0.001 0.000 0.305 78 G HA3 0.494 4.453 3.960 -0.001 0.000 0.305 78 G C -3.039 171.851 174.900 -0.016 0.000 1.311 78 G CA -0.602 44.486 45.100 -0.020 0.000 0.813 78 G HN 0.372 nan 8.290 nan 0.000 0.480 79 P HA 0.142 nan 4.420 nan 0.000 0.238 79 P C 0.281 177.577 177.300 -0.006 0.000 1.714 79 P CA 0.360 63.455 63.100 -0.010 0.000 0.908 79 P CB -0.323 31.374 31.700 -0.006 0.000 1.893 80 T N 2.085 116.634 114.554 -0.008 0.000 2.869 80 T HA 0.233 4.583 4.350 -0.001 0.000 0.295 80 T C -0.866 173.827 174.700 -0.011 0.000 0.987 80 T CA -1.783 60.311 62.100 -0.010 0.000 1.109 80 T CB 0.601 69.463 68.868 -0.010 0.000 0.932 80 T HN 0.099 nan 8.240 nan 0.000 0.518 81 P HA 0.106 nan 4.420 nan 0.000 0.226 81 P C 0.175 177.469 177.300 -0.010 0.000 1.153 81 P CA 0.393 63.487 63.100 -0.010 0.000 0.777 81 P CB 0.267 31.961 31.700 -0.010 0.000 0.794 82 V N -0.128 119.779 119.914 -0.012 0.000 3.120 82 V HA 0.353 4.473 4.120 -0.001 0.000 0.303 82 V C -1.465 174.622 176.094 -0.011 0.000 1.238 82 V CA -1.092 61.202 62.300 -0.011 0.000 1.008 82 V CB 2.330 34.147 31.823 -0.011 0.000 1.064 82 V HN -0.172 nan 8.190 nan 0.000 0.434 83 N N 4.542 123.236 118.700 -0.010 0.000 2.497 83 N HA 0.518 5.257 4.740 -0.001 0.000 0.271 83 N C -0.809 174.695 175.510 -0.010 0.000 1.142 83 N CA 0.209 53.253 53.050 -0.010 0.000 0.965 83 N CB 1.180 39.661 38.487 -0.010 0.000 1.077 83 N HN 0.586 nan 8.380 nan 0.000 0.462 84 I N 2.770 123.335 120.570 -0.009 0.000 2.498 84 I HA 0.304 4.474 4.170 -0.001 0.000 0.290 84 I C -0.364 175.749 176.117 -0.007 0.000 1.032 84 I CA -0.753 60.541 61.300 -0.010 0.000 1.073 84 I CB 1.893 39.886 38.000 -0.012 0.000 1.251 84 I HN 0.155 nan 8.210 nan 0.000 0.426 85 I N 5.332 125.897 120.570 -0.008 0.000 2.307 85 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 85 I C 0.858 176.970 176.117 -0.009 0.000 1.021 85 I CA 0.004 61.300 61.300 -0.007 0.000 1.224 85 I CB 0.539 38.534 38.000 -0.009 0.000 1.376 85 I HN 0.620 nan 8.210 nan 0.000 0.470 86 G N 5.583 114.381 108.800 -0.004 0.000 2.557 86 G HA2 0.344 4.303 3.960 -0.001 0.000 0.292 86 G HA3 0.344 4.303 3.960 -0.001 0.000 0.292 86 G C 0.938 175.835 174.900 -0.005 0.000 1.237 86 G CA -0.523 44.574 45.100 -0.006 0.000 0.978 86 G HN 0.581 nan 8.290 nan 0.000 0.498 87 R N 0.157 120.653 120.500 -0.006 0.000 2.139 87 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 87 R C 2.440 178.740 176.300 0.000 0.000 1.145 87 R CA 1.546 57.642 56.100 -0.006 0.000 0.976 87 R CB -0.225 30.072 30.300 -0.006 0.000 0.866 87 R HN 0.744 nan 8.270 nan 0.000 0.449 88 N N 1.101 119.805 118.700 0.006 0.000 2.192 88 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 88 N C 1.589 177.107 175.510 0.013 0.000 1.013 88 N CA 1.446 54.504 53.050 0.012 0.000 0.863 88 N CB -0.123 38.375 38.487 0.019 0.000 0.990 88 N HN 0.221 nan 8.380 nan 0.000 0.430 89 L N 0.246 121.474 121.223 0.008 0.000 2.316 89 L HA 0.298 4.638 4.340 -0.001 0.000 0.207 89 L C 2.442 179.310 176.870 -0.005 0.000 1.070 89 L CA 0.330 55.175 54.840 0.007 0.000 0.820 89 L CB -0.253 41.811 42.059 0.008 0.000 0.992 89 L HN 0.006 nan 8.230 nan 0.000 0.466 90 L N -0.466 120.750 121.223 -0.012 0.000 2.079 90 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 90 L C 2.500 179.354 176.870 -0.026 0.000 1.081 90 L CA 1.944 56.769 54.840 -0.025 0.000 0.752 90 L CB -1.257 40.788 42.059 -0.023 0.000 0.896 90 L HN 0.481 nan 8.230 nan 0.000 0.433 91 T N -3.630 110.917 114.554 -0.011 0.000 2.746 91 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 91 T C 1.836 176.536 174.700 -0.000 0.000 1.039 91 T CA 0.765 62.862 62.100 -0.005 0.000 1.142 91 T CB -0.281 68.589 68.868 0.003 0.000 0.866 91 T HN 0.228 nan 8.240 nan 0.000 0.444 92 Q N 1.568 121.373 119.800 0.008 0.000 2.181 92 Q HA 0.011 4.350 4.340 -0.001 0.000 0.205 92 Q C 2.413 178.436 176.000 0.038 0.000 0.980 92 Q CA 1.310 57.130 55.803 0.028 0.000 0.862 92 Q CB -0.609 28.150 28.738 0.035 0.000 0.905 92 Q HN 0.916 nan 8.270 nan 0.000 0.429 93 I N -4.161 116.392 120.570 -0.028 0.000 3.875 93 I HA 0.364 4.533 4.170 -0.001 0.000 0.329 93 I C 0.790 176.792 176.117 -0.192 0.000 1.295 93 I CA 0.488 61.688 61.300 -0.168 0.000 1.129 93 I CB -0.206 37.609 38.000 -0.308 0.000 1.008 93 I HN 0.109 nan 8.210 nan 0.000 0.413 94 G N 2.466 111.228 108.800 -0.064 0.000 2.221 94 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.265 94 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.265 94 G C 0.007 174.876 174.900 -0.052 0.000 1.041 94 G CA 0.521 45.598 45.100 -0.037 0.000 0.807 94 G HN 0.593 nan 8.290 nan 0.000 0.502 95 M N 1.658 121.222 119.600 -0.061 0.000 2.211 95 M HA 0.595 5.075 4.480 -0.001 0.000 0.356 95 M C 0.754 177.040 176.300 -0.024 0.000 1.216 95 M CA 0.577 55.847 55.300 -0.050 0.000 1.134 95 M CB 0.855 33.421 32.600 -0.057 0.000 1.564 95 M HN 0.582 nan 8.290 nan 0.000 0.463 96 T N 2.589 117.136 114.554 -0.013 0.000 2.896 96 T HA 0.592 4.941 4.350 -0.001 0.000 0.297 96 T C -0.712 173.995 174.700 0.011 0.000 1.108 96 T CA -1.065 61.037 62.100 0.003 0.000 1.004 96 T CB 1.127 70.004 68.868 0.014 0.000 1.159 96 T HN 0.641 nan 8.240 nan 0.000 0.499 97 L N 2.223 123.460 121.223 0.024 0.000 2.312 97 L HA 0.544 4.883 4.340 -0.001 0.000 0.281 97 L C 0.113 177.048 176.870 0.108 0.000 1.070 97 L CA -0.736 54.124 54.840 0.033 0.000 0.805 97 L CB 0.841 42.899 42.059 -0.001 0.000 1.174 97 L HN 0.682 nan 8.230 nan 0.000 0.434 98 N N 3.303 122.082 118.700 0.132 0.000 2.235 98 N HA 0.632 5.372 4.740 -0.001 0.000 0.293 98 N C -1.251 174.445 175.510 0.310 0.000 1.083 98 N CA -0.360 52.811 53.050 0.202 0.000 0.801 98 N CB 2.919 41.453 38.487 0.078 0.000 1.559 98 N HN 0.332 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574