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 2z54_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMAGGI DATA SEQUENCE GGFVKVRQYD QILIEICGHK AIGTVLVGPT 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 1.113 120.931 119.800 0.029 0.000 2.256 2 Q HA 0.625 4.965 4.340 -0.001 0.000 0.254 2 Q C -0.928 175.095 176.000 0.038 0.000 0.916 2 Q CA -0.612 55.210 55.803 0.031 0.000 0.932 2 Q CB 0.837 29.596 28.738 0.036 0.000 1.207 2 Q HN 0.401 nan 8.270 nan 0.000 0.426 3 I N 3.946 124.538 120.570 0.035 0.000 2.411 3 I HA 0.227 4.397 4.170 -0.001 0.000 0.284 3 I C 0.378 176.524 176.117 0.050 0.000 1.012 3 I CA -0.810 60.515 61.300 0.042 0.000 1.119 3 I CB 1.738 39.753 38.000 0.024 0.000 1.261 3 I HN 0.698 nan 8.210 nan 0.000 0.448 4 T N 3.501 118.109 114.554 0.090 0.000 2.788 4 T HA 0.473 4.823 4.350 -0.001 0.000 0.287 4 T C 0.374 175.101 174.700 0.045 0.000 1.007 4 T CA -0.445 61.718 62.100 0.107 0.000 1.005 4 T CB 1.344 70.391 68.868 0.300 0.000 1.012 4 T HN 0.506 nan 8.240 nan 0.000 0.530 5 L N 0.308 121.453 121.223 -0.130 0.000 3.066 5 L HA 0.340 4.680 4.340 -0.001 0.000 0.265 5 L C 0.836 177.561 176.870 -0.242 0.000 1.232 5 L CA -0.600 54.133 54.840 -0.178 0.000 1.031 5 L CB -0.140 41.792 42.059 -0.212 0.000 1.379 5 L HN 0.765 nan 8.230 nan 0.000 0.563 6 W N 0.089 121.387 121.300 -0.003 0.000 2.467 6 W HA 0.013 4.673 4.660 -0.001 0.000 0.275 6 W C 1.302 177.818 176.519 -0.004 0.000 1.239 6 W CA 0.242 57.584 57.345 -0.004 0.000 1.266 6 W CB 0.006 29.464 29.460 -0.002 0.000 1.112 6 W HN 0.163 nan 8.180 nan 0.000 0.576 7 Q N -0.024 119.883 119.800 0.178 0.000 2.378 7 Q HA 0.368 4.707 4.340 -0.001 0.000 0.276 7 Q C -0.096 175.930 176.000 0.043 0.000 1.083 7 Q CA -1.220 54.641 55.803 0.096 0.000 0.856 7 Q CB 1.466 30.259 28.738 0.091 0.000 1.383 7 Q HN -0.121 nan 8.270 nan 0.000 0.458 8 R N 2.261 122.777 120.500 0.027 0.000 2.504 8 R HA 0.027 4.367 4.340 -0.001 0.000 0.291 8 R C -1.886 174.421 176.300 0.013 0.000 0.974 8 R CA -0.708 55.398 56.100 0.010 0.000 1.077 8 R CB -0.150 30.154 30.300 0.007 0.000 0.926 8 R HN 0.247 nan 8.270 nan 0.000 0.407 9 P HA 0.046 nan 4.420 nan 0.000 0.244 9 P C -0.742 176.561 177.300 0.005 0.000 1.769 9 P CA 0.237 63.340 63.100 0.006 0.000 1.102 9 P CB 0.120 31.818 31.700 -0.004 0.000 1.937 10 L N 3.348 124.577 121.223 0.010 0.000 2.276 10 L HA 0.413 4.753 4.340 -0.001 0.000 0.286 10 L C 0.878 177.754 176.870 0.010 0.000 1.061 10 L CA -0.861 53.984 54.840 0.008 0.000 0.807 10 L CB 1.586 43.650 42.059 0.009 0.000 1.177 10 L HN 0.121 nan 8.230 nan 0.000 0.429 11 V N -0.427 119.492 119.914 0.008 0.000 3.046 11 V HA 0.606 4.725 4.120 -0.001 0.000 0.316 11 V C 0.054 176.155 176.094 0.012 0.000 1.104 11 V CA -0.634 61.674 62.300 0.013 0.000 1.006 11 V CB 1.826 33.656 31.823 0.012 0.000 1.058 11 V HN 0.628 nan 8.190 nan 0.000 0.440 12 T N 4.492 119.056 114.554 0.016 0.000 2.817 12 T HA 0.636 4.985 4.350 -0.001 0.000 0.293 12 T C 0.001 174.711 174.700 0.016 0.000 0.964 12 T CA 0.079 62.187 62.100 0.014 0.000 1.085 12 T CB 0.348 69.224 68.868 0.014 0.000 0.921 12 T HN 0.895 nan 8.240 nan 0.000 0.502 13 I N 0.013 120.588 120.570 0.009 0.000 2.693 13 I HA 0.736 4.905 4.170 -0.001 0.000 0.303 13 I C -0.566 175.552 176.117 0.002 0.000 1.025 13 I CA -1.211 60.095 61.300 0.009 0.000 1.086 13 I CB 2.088 40.090 38.000 0.004 0.000 1.268 13 I HN 0.352 nan 8.210 nan 0.000 0.440 14 K N 6.086 126.488 120.400 0.003 0.000 2.394 14 K HA 0.657 4.976 4.320 -0.001 0.000 0.260 14 K C -1.738 174.857 176.600 -0.010 0.000 0.967 14 K CA -0.673 55.611 56.287 -0.004 0.000 0.855 14 K CB 1.874 34.373 32.500 -0.002 0.000 1.101 14 K HN 0.831 nan 8.250 nan 0.000 0.433 15 I N 2.868 123.426 120.570 -0.020 0.000 2.571 15 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 15 I C 0.205 176.295 176.117 -0.045 0.000 1.115 15 I CA -0.014 61.267 61.300 -0.032 0.000 1.045 15 I CB 1.679 39.656 38.000 -0.040 0.000 1.238 15 I HN 0.882 nan 8.210 nan 0.000 0.424 16 G N 4.880 113.652 108.800 -0.048 0.000 2.323 16 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.292 16 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.292 16 G C 1.031 175.908 174.900 -0.038 0.000 1.040 16 G CA 0.538 45.606 45.100 -0.053 0.000 0.942 16 G HN 2.039 nan 8.290 nan 0.000 0.506 17 G N -2.015 106.769 108.800 -0.026 0.000 2.189 17 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.267 17 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.267 17 G C 0.365 175.254 174.900 -0.019 0.000 0.975 17 G CA 1.407 46.496 45.100 -0.019 0.000 0.644 17 G HN 1.223 nan 8.290 nan 0.000 0.537 18 Q N -0.527 119.258 119.800 -0.024 0.000 2.257 18 Q HA 0.748 5.088 4.340 -0.001 0.000 0.262 18 Q C 0.112 176.102 176.000 -0.018 0.000 0.997 18 Q CA -0.785 55.005 55.803 -0.022 0.000 0.873 18 Q CB 1.723 30.444 28.738 -0.029 0.000 1.312 18 Q HN 0.344 nan 8.270 nan 0.000 0.450 19 L N 1.729 122.944 121.223 -0.014 0.000 2.295 19 L HA 0.569 4.909 4.340 -0.001 0.000 0.285 19 L C -0.171 176.693 176.870 -0.011 0.000 1.035 19 L CA -0.497 54.337 54.840 -0.010 0.000 0.806 19 L CB 0.699 42.754 42.059 -0.006 0.000 1.214 19 L HN 0.453 nan 8.230 nan 0.000 0.426 20 K N 2.012 122.406 120.400 -0.009 0.000 2.495 20 K HA 0.522 4.842 4.320 -0.001 0.000 0.268 20 K C -1.320 175.277 176.600 -0.005 0.000 1.008 20 K CA -0.952 55.329 56.287 -0.010 0.000 0.882 20 K CB 2.835 35.326 32.500 -0.015 0.000 1.443 20 K HN 0.437 nan 8.250 nan 0.000 0.447 21 E N 0.347 120.544 120.200 -0.004 0.000 2.183 21 E HA 0.599 4.948 4.350 -0.001 0.000 0.271 21 E C -1.661 174.937 176.600 -0.003 0.000 0.919 21 E CA -0.605 55.794 56.400 -0.001 0.000 0.781 21 E CB 1.777 31.477 29.700 0.000 0.000 1.140 21 E HN 0.622 nan 8.360 nan 0.000 0.402 22 A N 3.341 126.161 122.820 -0.001 0.000 2.556 22 A HA 0.552 4.872 4.320 -0.001 0.000 0.294 22 A C -1.784 175.799 177.584 -0.002 0.000 1.091 22 A CA -0.742 51.294 52.037 -0.003 0.000 0.704 22 A CB 1.229 20.227 19.000 -0.003 0.000 1.300 22 A HN 0.535 nan 8.150 nan 0.000 0.406 23 L N 1.417 122.638 121.223 -0.003 0.000 2.276 23 L HA 0.473 4.813 4.340 -0.001 0.000 0.286 23 L C -0.540 176.327 176.870 -0.006 0.000 1.061 23 L CA -0.187 54.650 54.840 -0.004 0.000 0.807 23 L CB 0.572 42.628 42.059 -0.006 0.000 1.177 23 L HN 0.586 nan 8.230 nan 0.000 0.429 24 L N 4.994 126.212 121.223 -0.008 0.000 2.369 24 L HA 0.239 4.579 4.340 -0.001 0.000 0.279 24 L C -0.413 176.449 176.870 -0.012 0.000 1.108 24 L CA 0.023 54.856 54.840 -0.011 0.000 0.852 24 L CB 0.324 42.374 42.059 -0.015 0.000 1.169 24 L HN 0.587 nan 8.230 nan 0.000 0.452 25 D N 1.908 122.302 120.400 -0.010 0.000 2.389 25 D HA 0.099 4.739 4.640 -0.001 0.000 0.256 25 D C 1.132 177.427 176.300 -0.008 0.000 1.239 25 D CA -0.400 53.594 54.000 -0.010 0.000 0.925 25 D CB 1.399 42.194 40.800 -0.008 0.000 1.145 25 D HN 0.573 nan 8.370 nan 0.000 0.542 26 T N -0.230 114.318 114.554 -0.010 0.000 2.962 26 T HA 0.005 4.355 4.350 -0.001 0.000 0.270 26 T C 1.626 176.324 174.700 -0.004 0.000 1.088 26 T CA 0.783 62.879 62.100 -0.006 0.000 1.127 26 T CB 0.019 68.885 68.868 -0.004 0.000 0.883 26 T HN 0.305 nan 8.240 nan 0.000 0.493 27 G N 0.522 109.317 108.800 -0.008 0.000 3.314 27 G HA2 0.547 4.506 3.960 -0.001 0.000 0.238 27 G HA3 0.547 4.506 3.960 -0.001 0.000 0.238 27 G C 0.244 175.142 174.900 -0.002 0.000 1.184 27 G CA -0.038 45.058 45.100 -0.006 0.000 0.806 27 G HN 0.816 nan 8.290 nan 0.000 0.536 28 A N 0.190 123.010 122.820 0.000 0.000 2.304 28 A HA 0.560 4.880 4.320 -0.001 0.000 0.314 28 A C 0.545 178.133 177.584 0.007 0.000 1.187 28 A CA -0.535 51.505 52.037 0.004 0.000 0.810 28 A CB 1.128 20.130 19.000 0.004 0.000 1.183 28 A HN 0.033 nan 8.150 nan 0.000 0.487 29 D N 0.919 121.325 120.400 0.010 0.000 2.117 29 D HA -0.049 4.591 4.640 -0.001 0.000 0.198 29 D C 0.037 176.345 176.300 0.014 0.000 0.982 29 D CA 1.580 55.587 54.000 0.011 0.000 0.828 29 D CB 0.246 41.054 40.800 0.013 0.000 0.967 29 D HN 0.627 nan 8.370 nan 0.000 0.464 30 D N -0.535 119.875 120.400 0.016 0.000 2.414 30 D HA 0.289 4.929 4.640 -0.001 0.000 0.241 30 D C -0.336 175.975 176.300 0.019 0.000 1.008 30 D CA -0.307 53.706 54.000 0.020 0.000 1.001 30 D CB 1.442 42.258 40.800 0.026 0.000 1.277 30 D HN -0.257 nan 8.370 nan 0.000 0.538 31 T N 0.495 115.062 114.554 0.022 0.000 2.749 31 T HA 0.458 4.808 4.350 -0.001 0.000 0.287 31 T C -0.251 174.463 174.700 0.022 0.000 0.970 31 T CA -0.524 61.587 62.100 0.019 0.000 0.980 31 T CB 0.921 69.800 68.868 0.019 0.000 0.924 31 T HN 0.036 nan 8.240 nan 0.000 0.456 32 V N 5.540 125.462 119.914 0.015 0.000 2.444 32 V HA 0.508 4.627 4.120 -0.001 0.000 0.294 32 V C -0.365 175.730 176.094 0.003 0.000 1.022 32 V CA -0.887 61.421 62.300 0.014 0.000 0.850 32 V CB 1.370 33.201 31.823 0.013 0.000 0.992 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 3.107 124.329 121.223 -0.001 0.000 2.334 33 L HA 0.587 4.926 4.340 -0.001 0.000 0.276 33 L C 0.642 177.500 176.870 -0.020 0.000 1.014 33 L CA -0.728 54.103 54.840 -0.015 0.000 0.815 33 L CB 1.800 43.842 42.059 -0.028 0.000 1.268 33 L HN 0.600 nan 8.230 nan 0.000 0.428 34 E N 0.796 120.982 120.200 -0.022 0.000 2.468 34 E HA -0.101 4.249 4.350 -0.001 0.000 0.263 34 E C -0.314 176.264 176.600 -0.035 0.000 1.192 34 E CA -0.040 56.344 56.400 -0.026 0.000 1.016 34 E CB 0.421 30.107 29.700 -0.023 0.000 0.980 34 E HN 0.388 nan 8.360 nan 0.000 0.467 35 E N 1.463 121.641 120.200 -0.036 0.000 2.585 35 E HA -0.018 4.331 4.350 -0.001 0.000 0.252 35 E C -0.582 175.988 176.600 -0.050 0.000 0.981 35 E CA 0.722 57.095 56.400 -0.045 0.000 0.943 35 E CB -0.055 29.621 29.700 -0.040 0.000 0.923 35 E HN 0.391 nan 8.360 nan 0.000 0.486 36 M N 1.663 121.223 119.600 -0.067 0.000 2.578 36 M HA 0.396 4.876 4.480 -0.001 0.000 0.276 36 M C -0.800 175.443 176.300 -0.095 0.000 1.245 36 M CA -0.898 54.357 55.300 -0.074 0.000 0.871 36 M CB 1.903 34.455 32.600 -0.079 0.000 1.722 36 M HN 0.175 nan 8.290 nan 0.000 0.473 37 S N 2.303 117.955 115.700 -0.081 0.000 2.423 37 S HA 0.497 4.967 4.470 -0.001 0.000 0.302 37 S C -0.886 173.639 174.600 -0.125 0.000 1.143 37 S CA -0.487 57.667 58.200 -0.078 0.000 1.080 37 S CB -0.699 62.474 63.200 -0.046 0.000 1.081 37 S HN 0.587 nan 8.310 nan 0.000 0.522 38 L N 6.357 127.464 121.223 -0.193 0.000 2.346 38 L HA 0.572 4.912 4.340 -0.001 0.000 0.276 38 L C -2.024 174.745 176.870 -0.169 0.000 1.006 38 L CA -2.146 52.507 54.840 -0.311 0.000 0.817 38 L CB 2.059 43.657 42.059 -0.767 0.000 1.272 38 L HN 0.494 nan 8.230 nan 0.000 0.421 39 P HA 0.635 nan 4.420 nan 0.000 0.282 39 P C -0.144 177.244 177.300 0.146 0.000 1.249 39 P CA -0.045 63.079 63.100 0.041 0.000 0.806 39 P CB 1.541 33.255 31.700 0.023 0.000 0.984 40 G N -0.963 107.981 108.800 0.239 0.000 2.373 40 G HA2 0.405 4.365 3.960 -0.001 0.000 0.634 40 G HA3 0.405 4.365 3.960 -0.001 0.000 0.634 40 G C -0.765 174.353 174.900 0.362 0.000 1.267 40 G CA -0.430 44.839 45.100 0.281 0.000 1.008 40 G HN 0.634 nan 8.290 nan 0.000 0.497 41 R N -0.722 119.921 120.500 0.239 0.000 2.532 41 R HA 0.851 5.191 4.340 -0.001 0.000 0.272 41 R C 0.338 176.687 176.300 0.081 0.000 1.032 41 R CA 0.491 56.651 56.100 0.100 0.000 1.089 41 R CB 0.679 30.969 30.300 -0.017 0.000 1.098 41 R HN 1.882 nan 8.270 nan 0.000 0.526 42 W N -0.768 120.387 121.300 -0.242 0.000 3.038 42 W HA 0.699 5.358 4.660 -0.000 0.000 0.347 42 W C -1.230 175.159 176.519 -0.216 0.000 1.219 42 W CA -1.062 56.047 57.345 -0.394 0.000 1.142 42 W CB 1.101 30.105 29.460 -0.759 0.000 1.484 42 W HN 0.507 nan 8.180 nan 0.000 0.586 43 K N 1.972 122.445 120.400 0.122 0.000 2.541 43 K HA 0.311 4.631 4.320 -0.001 0.000 0.250 43 K C -2.593 174.134 176.600 0.212 0.000 0.950 43 K CA -1.777 54.550 56.287 0.066 0.000 0.805 43 K CB 2.697 35.199 32.500 0.004 0.000 1.166 43 K HN -0.039 nan 8.250 nan 0.000 0.430 44 P HA -0.030 nan 4.420 nan 0.000 0.263 44 P C -0.831 176.532 177.300 0.105 0.000 1.175 44 P CA 0.369 63.601 63.100 0.220 0.000 0.761 44 P CB 0.667 32.474 31.700 0.177 0.000 0.794 45 K N 2.236 122.688 120.400 0.086 0.000 2.555 45 K HA 0.517 4.837 4.320 -0.001 0.000 0.279 45 K C -0.949 175.683 176.600 0.053 0.000 0.986 45 K CA -0.818 55.500 56.287 0.051 0.000 0.880 45 K CB 1.728 34.257 32.500 0.048 0.000 1.474 45 K HN 0.378 nan 8.250 nan 0.000 0.433 46 M N 2.194 121.817 119.600 0.037 0.000 2.181 46 M HA 0.407 4.886 4.480 -0.001 0.000 0.323 46 M C -0.532 175.812 176.300 0.073 0.000 1.004 46 M CA -0.714 54.624 55.300 0.064 0.000 0.941 46 M CB 1.506 34.095 32.600 -0.018 0.000 1.579 46 M HN 0.676 nan 8.290 nan 0.000 0.427 47 A N 2.275 125.155 122.820 0.101 0.000 2.306 47 A HA 0.845 5.165 4.320 -0.001 0.000 0.314 47 A C 0.317 177.966 177.584 0.110 0.000 1.164 47 A CA -0.513 51.572 52.037 0.081 0.000 0.822 47 A CB 0.825 19.861 19.000 0.060 0.000 1.130 47 A HN 0.947 nan 8.150 nan 0.000 0.496 48 G N 0.806 109.656 108.800 0.084 0.000 2.533 48 G HA2 0.545 4.504 3.960 -0.001 0.000 0.310 48 G HA3 0.545 4.504 3.960 -0.001 0.000 0.310 48 G C 0.084 175.019 174.900 0.058 0.000 1.266 48 G CA 0.232 45.388 45.100 0.093 0.000 0.967 48 G HN 1.109 nan 8.290 nan 0.000 0.493 49 G N 1.065 109.894 108.800 0.049 0.000 3.008 49 G HA2 0.416 4.376 3.960 -0.001 0.000 0.181 49 G HA3 0.416 4.376 3.960 -0.001 0.000 0.181 49 G C 0.828 175.740 174.900 0.020 0.000 1.309 49 G CA -0.608 44.508 45.100 0.026 0.000 1.009 49 G HN 0.457 nan 8.290 nan 0.000 0.584 50 I N 0.333 120.908 120.570 0.008 0.000 2.315 50 I HA 0.065 4.234 4.170 -0.001 0.000 0.248 50 I C 2.460 178.578 176.117 0.001 0.000 1.117 50 I CA 1.775 63.077 61.300 0.003 0.000 1.404 50 I CB 0.095 38.093 38.000 -0.003 0.000 1.071 50 I HN 0.442 nan 8.210 nan 0.000 0.419 51 G N -0.750 108.046 108.800 -0.007 0.000 3.141 51 G HA2 0.489 4.449 3.960 -0.001 0.000 0.218 51 G HA3 0.489 4.449 3.960 -0.001 0.000 0.218 51 G C 0.666 175.551 174.900 -0.024 0.000 1.170 51 G CA 0.413 45.502 45.100 -0.019 0.000 0.769 51 G HN 0.716 nan 8.290 nan 0.000 0.546 52 G N -0.095 108.708 108.800 0.006 0.000 2.341 52 G HA2 0.256 4.215 3.960 -0.001 0.000 0.196 52 G HA3 0.256 4.215 3.960 -0.001 0.000 0.196 52 G C -0.503 174.440 174.900 0.072 0.000 1.231 52 G CA -0.379 44.744 45.100 0.038 0.000 1.155 52 G HN 1.085 nan 8.290 nan 0.000 0.529 53 F N 0.179 120.129 119.950 0.001 0.000 2.520 53 F HA 0.796 5.322 4.527 -0.000 0.000 0.322 53 F C 0.117 175.918 175.800 0.001 0.000 1.103 53 F CA -0.967 57.034 58.000 0.002 0.000 0.926 53 F CB 2.174 41.176 39.000 0.004 0.000 1.154 53 F HN 0.932 nan 8.300 nan 0.000 0.453 54 V N 0.489 120.495 119.914 0.154 0.000 2.483 54 V HA 0.851 4.971 4.120 -0.001 0.000 0.295 54 V C -0.074 176.148 176.094 0.214 0.000 1.035 54 V CA -0.864 61.495 62.300 0.100 0.000 0.896 54 V CB 0.407 32.242 31.823 0.021 0.000 0.986 54 V HN 1.201 nan 8.190 nan 0.000 0.447 55 K N 3.565 124.087 120.400 0.204 0.000 2.379 55 K HA 0.646 4.966 4.320 -0.001 0.000 0.284 55 K C -0.095 176.546 176.600 0.068 0.000 1.044 55 K CA 0.321 56.699 56.287 0.150 0.000 0.974 55 K CB 0.593 33.180 32.500 0.144 0.000 0.962 55 K HN 2.025 nan 8.250 nan 0.000 0.474 56 V N -0.993 118.953 119.914 0.053 0.000 3.158 56 V HA 0.770 4.889 4.120 -0.001 0.000 0.315 56 V C -0.368 175.710 176.094 -0.025 0.000 1.148 56 V CA -1.470 60.835 62.300 0.008 0.000 1.042 56 V CB 1.993 33.831 31.823 0.026 0.000 1.101 56 V HN 0.830 nan 8.190 nan 0.000 0.448 57 R N 1.415 121.853 120.500 -0.102 0.000 2.338 57 R HA 0.489 4.828 4.340 -0.001 0.000 0.317 57 R C -0.754 175.495 176.300 -0.084 0.000 0.968 57 R CA -0.464 55.510 56.100 -0.211 0.000 0.849 57 R CB 1.842 31.709 30.300 -0.722 0.000 1.128 57 R HN 0.877 nan 8.270 nan 0.000 0.448 58 Q N 3.397 123.177 119.800 -0.034 0.000 2.303 58 Q HA 0.219 4.558 4.340 -0.001 0.000 0.257 58 Q C -1.423 174.534 176.000 -0.072 0.000 0.941 58 Q CA -0.432 55.381 55.803 0.016 0.000 0.931 58 Q CB 0.779 29.546 28.738 0.048 0.000 1.215 58 Q HN 0.543 nan 8.270 nan 0.000 0.437 59 Y N 2.390 122.743 120.300 0.089 0.000 2.352 59 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 59 Y C -0.364 175.575 175.900 0.064 0.000 0.992 59 Y CA -0.940 57.217 58.100 0.094 0.000 1.100 59 Y CB 1.547 40.046 38.460 0.065 0.000 1.192 59 Y HN 0.608 nan 8.280 nan 0.000 0.458 60 D N 1.601 122.117 120.400 0.193 0.000 2.277 60 D HA 0.215 4.854 4.640 -0.001 0.000 0.250 60 D C -0.445 175.924 176.300 0.114 0.000 1.032 60 D CA -0.436 53.638 54.000 0.123 0.000 0.947 60 D CB 0.906 41.754 40.800 0.081 0.000 1.159 60 D HN 0.539 nan 8.370 nan 0.000 0.460 61 Q N -0.296 119.551 119.800 0.079 0.000 2.435 61 Q HA -0.166 4.174 4.340 -0.001 0.000 0.312 61 Q C -0.568 175.468 176.000 0.060 0.000 1.333 61 Q CA 0.392 56.231 55.803 0.061 0.000 0.883 61 Q CB -1.071 27.698 28.738 0.053 0.000 1.170 61 Q HN 0.369 nan 8.270 nan 0.000 0.443 62 I N 1.273 121.878 120.570 0.059 0.000 2.331 62 I HA 0.207 4.376 4.170 -0.001 0.000 0.292 62 I C 0.401 176.530 176.117 0.020 0.000 0.998 62 I CA -0.940 60.381 61.300 0.034 0.000 1.267 62 I CB 0.993 39.004 38.000 0.018 0.000 1.386 62 I HN 0.216 nan 8.210 nan 0.000 0.476 63 L N 8.537 129.766 121.223 0.011 0.000 2.410 63 L HA 0.332 4.672 4.340 -0.001 0.000 0.273 63 L C -0.606 176.265 176.870 0.002 0.000 1.144 63 L CA 0.588 55.433 54.840 0.009 0.000 0.863 63 L CB 0.171 42.235 42.059 0.008 0.000 1.140 63 L HN 0.350 nan 8.230 nan 0.000 0.463 64 I N 4.428 125.004 120.570 0.009 0.000 2.608 64 I HA 0.413 4.583 4.170 -0.001 0.000 0.295 64 I C -0.407 175.722 176.117 0.020 0.000 1.049 64 I CA -0.299 61.006 61.300 0.008 0.000 1.063 64 I CB 1.994 39.998 38.000 0.007 0.000 1.248 64 I HN 0.572 nan 8.210 nan 0.000 0.424 65 E N 5.970 126.182 120.200 0.020 0.000 2.145 65 E HA 0.568 4.918 4.350 -0.001 0.000 0.262 65 E C -1.367 175.259 176.600 0.043 0.000 0.883 65 E CA -0.461 55.960 56.400 0.035 0.000 0.748 65 E CB 1.024 30.737 29.700 0.022 0.000 1.140 65 E HN 0.451 nan 8.360 nan 0.000 0.417 66 I N 4.126 124.737 120.570 0.069 0.000 2.354 66 I HA 0.158 4.328 4.170 -0.001 0.000 0.286 66 I C 0.310 176.492 176.117 0.109 0.000 1.007 66 I CA -0.688 60.648 61.300 0.059 0.000 1.167 66 I CB 1.431 39.449 38.000 0.030 0.000 1.320 66 I HN 0.732 nan 8.210 nan 0.000 0.458 67 C N 5.811 125.165 119.300 0.091 0.000 4.185 67 C HA -0.197 4.263 4.460 -0.001 0.000 0.297 67 C C 1.539 176.648 174.990 0.198 0.000 1.463 67 C CA 0.813 59.906 59.018 0.126 0.000 2.032 67 C CB -2.309 25.497 27.740 0.111 0.000 1.282 67 C HN 1.361 nan 8.230 nan 0.000 0.770 68 G N -0.230 108.638 108.800 0.114 0.000 2.136 68 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.242 68 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.242 68 G C -0.184 174.661 174.900 -0.091 0.000 0.989 68 G CA 0.508 45.614 45.100 0.009 0.000 0.682 68 G HN 1.028 nan 8.290 nan 0.000 0.522 69 H N 0.429 119.501 119.070 0.003 0.000 2.587 69 H HA 0.350 4.906 4.556 -0.001 0.000 0.325 69 H C 0.111 175.441 175.328 0.003 0.000 1.012 69 H CA -0.725 55.325 56.048 0.004 0.000 1.213 69 H CB 1.251 31.016 29.762 0.005 0.000 1.431 69 H HN 0.188 nan 8.280 nan 0.000 0.492 70 K N 1.785 122.236 120.400 0.084 0.000 2.326 70 K HA 0.513 4.833 4.320 -0.001 0.000 0.275 70 K C -0.334 176.303 176.600 0.062 0.000 1.018 70 K CA -0.244 56.076 56.287 0.056 0.000 0.962 70 K CB 0.938 33.454 32.500 0.027 0.000 0.953 70 K HN 0.610 nan 8.250 nan 0.000 0.475 71 A N 3.157 126.004 122.820 0.045 0.000 2.515 71 A HA 0.663 4.983 4.320 -0.001 0.000 0.298 71 A C -1.175 176.426 177.584 0.028 0.000 1.059 71 A CA -0.755 51.304 52.037 0.036 0.000 0.698 71 A CB 0.999 20.019 19.000 0.033 0.000 1.289 71 A HN 0.655 nan 8.150 nan 0.000 0.404 72 I N 1.095 121.681 120.570 0.027 0.000 2.465 72 I HA 0.709 4.878 4.170 -0.001 0.000 0.291 72 I C 0.565 176.699 176.117 0.030 0.000 1.014 72 I CA -0.028 61.289 61.300 0.027 0.000 1.093 72 I CB 2.344 40.360 38.000 0.026 0.000 1.267 72 I HN 1.030 nan 8.210 nan 0.000 0.431 73 G N 3.066 111.887 108.800 0.035 0.000 2.341 73 G HA2 0.199 4.159 3.960 -0.001 0.000 0.299 73 G HA3 0.199 4.159 3.960 -0.001 0.000 0.299 73 G C -1.271 173.661 174.900 0.053 0.000 1.274 73 G CA -0.568 44.556 45.100 0.040 0.000 0.853 73 G HN 0.327 nan 8.290 nan 0.000 0.493 74 T N 0.632 115.220 114.554 0.056 0.000 2.799 74 T HA 0.472 4.822 4.350 -0.001 0.000 0.296 74 T C 0.023 174.766 174.700 0.071 0.000 0.947 74 T CA 0.097 62.241 62.100 0.074 0.000 1.141 74 T CB 1.062 69.968 68.868 0.062 0.000 0.891 74 T HN 0.540 nan 8.240 nan 0.000 0.533 75 V N 5.484 125.458 119.914 0.101 0.000 2.513 75 V HA 0.460 4.580 4.120 -0.001 0.000 0.299 75 V C -0.011 176.167 176.094 0.141 0.000 1.035 75 V CA -0.905 61.448 62.300 0.089 0.000 0.889 75 V CB 1.659 33.511 31.823 0.048 0.000 0.988 75 V HN 0.714 nan 8.190 nan 0.000 0.440 76 L N 4.837 126.117 121.223 0.096 0.000 2.322 76 L HA 0.713 5.053 4.340 -0.001 0.000 0.279 76 L C -0.754 176.160 176.870 0.074 0.000 1.036 76 L CA -0.796 54.100 54.840 0.093 0.000 0.807 76 L CB 1.869 43.962 42.059 0.057 0.000 1.226 76 L HN 0.320 nan 8.230 nan 0.000 0.433 77 V N 1.699 121.658 119.914 0.074 0.000 2.531 77 V HA 0.935 5.055 4.120 -0.001 0.000 0.301 77 V C 0.267 176.352 176.094 -0.016 0.000 1.034 77 V CA -0.227 62.088 62.300 0.026 0.000 0.865 77 V CB 1.378 33.228 31.823 0.045 0.000 0.995 77 V HN 1.033 nan 8.190 nan 0.000 0.424 78 G N 5.197 113.984 108.800 -0.022 0.000 2.348 78 G HA2 0.433 4.393 3.960 -0.001 0.000 0.296 78 G HA3 0.433 4.393 3.960 -0.001 0.000 0.296 78 G C -3.142 171.745 174.900 -0.022 0.000 1.258 78 G CA -0.501 44.583 45.100 -0.027 0.000 0.868 78 G HN 0.386 nan 8.290 nan 0.000 0.488 79 P HA 0.211 nan 4.420 nan 0.000 0.237 79 P C 0.381 177.668 177.300 -0.022 0.000 1.723 79 P CA 0.149 63.234 63.100 -0.024 0.000 0.882 79 P CB -0.025 31.658 31.700 -0.028 0.000 1.810 80 T N 1.664 116.208 114.554 -0.017 0.000 2.919 80 T HA 0.188 4.537 4.350 -0.001 0.000 0.302 80 T C -1.190 173.500 174.700 -0.017 0.000 1.031 80 T CA -1.658 60.433 62.100 -0.015 0.000 1.127 80 T CB 0.399 69.262 68.868 -0.008 0.000 0.952 80 T HN 0.038 nan 8.240 nan 0.000 0.540 81 P HA 0.131 nan 4.420 nan 0.000 0.229 81 P C -0.236 177.057 177.300 -0.013 0.000 1.160 81 P CA 0.356 63.446 63.100 -0.016 0.000 0.777 81 P CB 0.230 31.920 31.700 -0.016 0.000 0.814 82 V N 0.701 120.608 119.914 -0.011 0.000 2.789 82 V HA 0.260 4.380 4.120 -0.001 0.000 0.311 82 V C -0.209 175.880 176.094 -0.009 0.000 1.073 82 V CA -1.046 61.248 62.300 -0.009 0.000 0.921 82 V CB 1.981 33.799 31.823 -0.008 0.000 1.009 82 V HN -0.109 nan 8.190 nan 0.000 0.426 83 N N 4.175 122.870 118.700 -0.009 0.000 2.468 83 N HA 0.308 5.048 4.740 -0.001 0.000 0.265 83 N C -0.798 174.709 175.510 -0.006 0.000 1.199 83 N CA -0.056 52.989 53.050 -0.008 0.000 0.928 83 N CB 0.889 39.370 38.487 -0.010 0.000 1.059 83 N HN 0.415 nan 8.380 nan 0.000 0.467 84 I N 3.759 124.327 120.570 -0.003 0.000 2.389 84 I HA 0.333 4.503 4.170 -0.001 0.000 0.288 84 I C -0.022 176.095 176.117 0.000 0.000 0.999 84 I CA -0.576 60.723 61.300 -0.002 0.000 1.129 84 I CB 1.497 39.498 38.000 0.000 0.000 1.288 84 I HN 0.208 nan 8.210 nan 0.000 0.444 85 I N 5.535 126.104 120.570 -0.001 0.000 2.304 85 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 85 I C 0.868 176.985 176.117 -0.001 0.000 1.018 85 I CA -0.060 61.240 61.300 -0.000 0.000 1.260 85 I CB 0.948 38.947 38.000 -0.003 0.000 1.390 85 I HN 0.567 nan 8.210 nan 0.000 0.475 86 G N 5.533 114.335 108.800 0.004 0.000 2.531 86 G HA2 0.407 4.367 3.960 -0.001 0.000 0.313 86 G HA3 0.407 4.367 3.960 -0.001 0.000 0.313 86 G C 0.795 175.697 174.900 0.003 0.000 1.238 86 G CA -0.547 44.556 45.100 0.004 0.000 0.994 86 G HN 0.585 nan 8.290 nan 0.000 0.493 87 R N 0.092 120.594 120.500 0.004 0.000 2.148 87 R HA -0.116 4.223 4.340 -0.001 0.000 0.227 87 R C 2.406 178.709 176.300 0.005 0.000 1.103 87 R CA 1.210 57.312 56.100 0.003 0.000 0.983 87 R CB -0.128 30.175 30.300 0.004 0.000 0.874 87 R HN 0.714 nan 8.270 nan 0.000 0.451 88 N N 1.417 120.122 118.700 0.009 0.000 2.192 88 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 88 N C 1.488 177.005 175.510 0.012 0.000 1.013 88 N CA 1.560 54.618 53.050 0.013 0.000 0.863 88 N CB -0.222 38.276 38.487 0.018 0.000 0.990 88 N HN 0.307 nan 8.380 nan 0.000 0.430 89 L N -0.219 121.009 121.223 0.009 0.000 2.316 89 L HA 0.196 4.536 4.340 -0.001 0.000 0.207 89 L C 2.535 179.404 176.870 -0.001 0.000 1.070 89 L CA 0.033 54.878 54.840 0.008 0.000 0.820 89 L CB -0.223 41.842 42.059 0.010 0.000 0.992 89 L HN -0.004 nan 8.230 nan 0.000 0.466 90 L N 0.346 121.564 121.223 -0.007 0.000 2.079 90 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 90 L C 2.797 179.655 176.870 -0.020 0.000 1.081 90 L CA 1.972 56.801 54.840 -0.020 0.000 0.752 90 L CB -0.972 41.077 42.059 -0.017 0.000 0.896 90 L HN 0.470 nan 8.230 nan 0.000 0.433 91 T N -3.634 110.915 114.554 -0.009 0.000 2.867 91 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 91 T C 1.735 176.434 174.700 -0.002 0.000 1.057 91 T CA 0.929 63.026 62.100 -0.005 0.000 1.136 91 T CB -0.235 68.634 68.868 0.001 0.000 0.874 91 T HN 0.395 nan 8.240 nan 0.000 0.466 92 Q N 0.899 120.700 119.800 0.003 0.000 2.230 92 Q HA 0.139 4.478 4.340 -0.001 0.000 0.202 92 Q C 2.259 178.270 176.000 0.018 0.000 0.963 92 Q CA 1.159 56.970 55.803 0.014 0.000 0.866 92 Q CB -0.355 28.395 28.738 0.020 0.000 0.931 92 Q HN 0.836 nan 8.270 nan 0.000 0.452 93 I N -3.860 116.705 120.570 -0.009 0.000 3.861 93 I HA 0.371 4.540 4.170 -0.001 0.000 0.329 93 I C 0.696 176.761 176.117 -0.086 0.000 1.321 93 I CA 0.378 61.650 61.300 -0.047 0.000 1.126 93 I CB -0.150 37.758 38.000 -0.152 0.000 1.018 93 I HN 0.124 nan 8.210 nan 0.000 0.407 94 G N 1.633 110.411 108.800 -0.038 0.000 2.221 94 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.265 94 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.265 94 G C 0.200 175.071 174.900 -0.049 0.000 1.041 94 G CA 0.148 45.230 45.100 -0.030 0.000 0.807 94 G HN 0.604 nan 8.290 nan 0.000 0.502 95 C N 1.791 121.057 119.300 -0.057 0.000 2.585 95 C HA 0.768 5.228 4.460 -0.001 0.000 0.406 95 C C 1.237 176.211 174.990 -0.027 0.000 1.312 95 C CA 0.684 59.670 59.018 -0.053 0.000 1.924 95 C CB -0.445 27.261 27.740 -0.057 0.000 2.578 95 C HN 1.064 nan 8.230 nan 0.000 0.580 96 T N 4.766 119.308 114.554 -0.020 0.000 2.916 96 T HA 0.620 4.970 4.350 -0.001 0.000 0.292 96 T C -0.745 173.959 174.700 0.006 0.000 1.055 96 T CA -0.799 61.297 62.100 -0.007 0.000 1.009 96 T CB 0.988 69.850 68.868 -0.010 0.000 1.118 96 T HN 0.596 nan 8.240 nan 0.000 0.497 97 L N 2.303 123.540 121.223 0.024 0.000 2.334 97 L HA 0.551 4.890 4.340 -0.001 0.000 0.277 97 L C 0.291 177.196 176.870 0.059 0.000 1.075 97 L CA -0.795 54.081 54.840 0.059 0.000 0.804 97 L CB 0.844 42.963 42.059 0.099 0.000 1.174 97 L HN 0.699 nan 8.230 nan 0.000 0.438 98 N N 3.287 122.041 118.700 0.089 0.000 2.397 98 N HA 0.562 5.302 4.740 -0.001 0.000 0.291 98 N C -1.295 174.304 175.510 0.149 0.000 1.065 98 N CA -0.318 52.754 53.050 0.037 0.000 0.884 98 N CB 2.766 41.258 38.487 0.009 0.000 1.551 98 N HN 0.431 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574