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 2f3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.798 120.607 119.800 0.016 0.000 2.307 2 Q HA 0.695 5.037 4.340 0.004 0.000 0.262 2 Q C -1.105 174.909 176.000 0.022 0.000 0.961 2 Q CA -0.648 55.164 55.803 0.015 0.000 0.882 2 Q CB 0.962 29.714 28.738 0.023 0.000 1.264 2 Q HN 0.405 nan 8.270 nan 0.000 0.446 3 I N 3.831 124.409 120.570 0.014 0.000 2.418 3 I HA 0.289 4.462 4.170 0.004 0.000 0.287 3 I C 0.351 176.476 176.117 0.013 0.000 1.008 3 I CA -0.755 60.556 61.300 0.018 0.000 1.104 3 I CB 1.952 39.954 38.000 0.004 0.000 1.264 3 I HN 0.727 nan 8.210 nan 0.000 0.438 4 T N 3.380 117.958 114.554 0.040 0.000 2.810 4 T HA 0.542 4.894 4.350 0.004 0.000 0.277 4 T C 0.378 175.041 174.700 -0.063 0.000 0.973 4 T CA -0.558 61.544 62.100 0.005 0.000 0.949 4 T CB 1.369 70.328 68.868 0.151 0.000 1.075 4 T HN 0.503 nan 8.240 nan 0.000 0.537 5 L N -0.675 120.387 121.223 -0.269 0.000 3.122 5 L HA 0.336 4.679 4.340 0.004 0.000 0.274 5 L C 1.058 177.750 176.870 -0.297 0.000 1.222 5 L CA -0.571 54.114 54.840 -0.259 0.000 1.028 5 L CB -0.056 41.835 42.059 -0.279 0.000 1.386 5 L HN 0.753 nan 8.230 nan 0.000 0.578 6 W N 1.183 122.480 121.300 -0.006 0.000 2.374 6 W HA -0.056 4.598 4.660 -0.010 0.000 0.288 6 W C 1.031 177.546 176.519 -0.007 0.000 1.218 6 W CA 0.456 57.797 57.345 -0.007 0.000 1.245 6 W CB 0.014 29.471 29.460 -0.005 0.000 1.126 6 W HN -0.021 nan 8.180 nan 0.000 0.545 7 K N 0.085 120.594 120.400 0.182 0.000 2.295 7 K HA 0.428 4.750 4.320 0.004 0.000 0.239 7 K C -0.107 176.518 176.600 0.041 0.000 0.991 7 K CA -1.155 55.192 56.287 0.100 0.000 0.845 7 K CB 1.365 33.922 32.500 0.095 0.000 1.197 7 K HN -0.323 nan 8.250 nan 0.000 0.441 8 R N 2.088 122.603 120.500 0.025 0.000 2.538 8 R HA 0.013 4.355 4.340 0.004 0.000 0.282 8 R C -1.953 174.350 176.300 0.005 0.000 1.009 8 R CA -0.980 55.123 56.100 0.004 0.000 1.063 8 R CB -0.120 30.181 30.300 0.003 0.000 0.945 8 R HN 0.317 nan 8.270 nan 0.000 0.414 9 P HA 0.053 nan 4.420 nan 0.000 0.237 9 P C -0.750 176.548 177.300 -0.004 0.000 1.788 9 P CA 0.225 63.321 63.100 -0.005 0.000 1.061 9 P CB 0.079 31.768 31.700 -0.018 0.000 1.967 10 L N 2.785 124.010 121.223 0.003 0.000 2.312 10 L HA 0.509 4.852 4.340 0.004 0.000 0.281 10 L C 0.866 177.739 176.870 0.005 0.000 1.070 10 L CA -0.806 54.035 54.840 0.002 0.000 0.805 10 L CB 1.522 43.583 42.059 0.004 0.000 1.174 10 L HN 0.099 nan 8.230 nan 0.000 0.434 11 V N -0.831 119.085 119.914 0.003 0.000 3.130 11 V HA 0.596 4.719 4.120 0.004 0.000 0.310 11 V C -0.137 175.961 176.094 0.007 0.000 1.158 11 V CA -0.667 61.637 62.300 0.008 0.000 1.029 11 V CB 1.905 33.734 31.823 0.009 0.000 1.057 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.157 118.717 114.554 0.011 0.000 2.817 12 T HA 0.670 5.022 4.350 0.004 0.000 0.293 12 T C 0.025 174.731 174.700 0.010 0.000 0.964 12 T CA 0.150 62.255 62.100 0.008 0.000 1.085 12 T CB 0.477 69.350 68.868 0.009 0.000 0.921 12 T HN 0.942 nan 8.240 nan 0.000 0.502 13 I N 0.194 120.767 120.570 0.004 0.000 2.957 13 I HA 0.790 4.962 4.170 0.004 0.000 0.310 13 I C -0.417 175.699 176.117 -0.001 0.000 1.063 13 I CA -1.462 59.841 61.300 0.005 0.000 1.033 13 I CB 2.167 40.167 38.000 -0.000 0.000 1.230 13 I HN 0.367 nan 8.210 nan 0.000 0.447 14 R N 4.265 124.764 120.500 -0.001 0.000 2.476 14 R HA 0.762 5.104 4.340 0.004 0.000 0.305 14 R C -1.742 174.551 176.300 -0.012 0.000 0.965 14 R CA -0.655 55.441 56.100 -0.007 0.000 0.867 14 R CB 1.860 32.158 30.300 -0.003 0.000 1.176 14 R HN 0.890 nan 8.270 nan 0.000 0.447 15 I N 2.391 122.948 120.570 -0.022 0.000 2.692 15 I HA 0.336 4.508 4.170 0.004 0.000 0.293 15 I C 0.507 176.600 176.117 -0.041 0.000 1.200 15 I CA -0.029 61.251 61.300 -0.032 0.000 1.036 15 I CB 2.072 40.047 38.000 -0.043 0.000 1.258 15 I HN 0.850 nan 8.210 nan 0.000 0.421 16 G N 4.560 113.335 108.800 -0.043 0.000 2.337 16 G HA2 -0.146 3.816 3.960 0.004 0.000 0.290 16 G HA3 -0.146 3.816 3.960 0.004 0.000 0.290 16 G C 1.070 175.952 174.900 -0.030 0.000 1.003 16 G CA 0.777 45.851 45.100 -0.043 0.000 0.825 16 G HN 2.137 nan 8.290 nan 0.000 0.509 17 G N -4.033 104.754 108.800 -0.022 0.000 2.175 17 G HA2 0.338 4.300 3.960 0.004 0.000 0.244 17 G HA3 0.338 4.300 3.960 0.004 0.000 0.244 17 G C 0.340 175.230 174.900 -0.017 0.000 0.982 17 G CA 1.501 46.592 45.100 -0.016 0.000 0.641 17 G HN 2.242 nan 8.290 nan 0.000 0.527 18 Q N -0.023 119.764 119.800 -0.022 0.000 2.306 18 Q HA 0.865 5.207 4.340 0.004 0.000 0.265 18 Q C -0.031 175.958 176.000 -0.018 0.000 1.022 18 Q CA -0.606 55.184 55.803 -0.021 0.000 0.853 18 Q CB 1.275 29.996 28.738 -0.027 0.000 1.327 18 Q HN 0.853 nan 8.270 nan 0.000 0.449 19 L N 1.598 122.812 121.223 -0.014 0.000 2.312 19 L HA 0.627 4.970 4.340 0.004 0.000 0.281 19 L C 0.053 176.915 176.870 -0.013 0.000 1.070 19 L CA -0.479 54.355 54.840 -0.011 0.000 0.805 19 L CB 1.314 43.369 42.059 -0.007 0.000 1.174 19 L HN 0.743 nan 8.230 nan 0.000 0.434 20 K N 1.973 122.365 120.400 -0.012 0.000 2.512 20 K HA 0.425 4.747 4.320 0.004 0.000 0.263 20 K C -1.320 175.275 176.600 -0.009 0.000 0.966 20 K CA -1.033 55.246 56.287 -0.013 0.000 0.851 20 K CB 2.444 34.932 32.500 -0.020 0.000 1.395 20 K HN 0.335 nan 8.250 nan 0.000 0.440 21 E N 0.942 121.137 120.200 -0.008 0.000 2.249 21 E HA 0.560 4.913 4.350 0.004 0.000 0.280 21 E C -0.937 175.658 176.600 -0.008 0.000 1.016 21 E CA -0.408 55.988 56.400 -0.006 0.000 0.830 21 E CB 1.844 31.541 29.700 -0.004 0.000 1.081 21 E HN 0.665 nan 8.360 nan 0.000 0.395 22 A N 2.402 125.218 122.820 -0.006 0.000 2.556 22 A HA 0.559 4.881 4.320 0.004 0.000 0.294 22 A C -1.517 176.062 177.584 -0.009 0.000 1.091 22 A CA -0.727 51.305 52.037 -0.009 0.000 0.704 22 A CB 1.249 20.243 19.000 -0.010 0.000 1.300 22 A HN 0.414 nan 8.150 nan 0.000 0.406 23 L N 1.513 122.729 121.223 -0.011 0.000 2.264 23 L HA 0.553 4.896 4.340 0.004 0.000 0.289 23 L C -0.814 176.047 176.870 -0.016 0.000 1.044 23 L CA -0.260 54.572 54.840 -0.013 0.000 0.807 23 L CB 0.706 42.756 42.059 -0.015 0.000 1.192 23 L HN 0.583 nan 8.230 nan 0.000 0.425 24 L N 5.152 126.365 121.223 -0.017 0.000 2.385 24 L HA 0.269 4.612 4.340 0.004 0.000 0.281 24 L C -0.397 176.460 176.870 -0.023 0.000 1.106 24 L CA 0.002 54.830 54.840 -0.020 0.000 0.856 24 L CB 0.273 42.318 42.059 -0.024 0.000 1.186 24 L HN 0.601 nan 8.230 nan 0.000 0.453 25 D N 2.006 122.393 120.400 -0.022 0.000 2.404 25 D HA 0.087 4.729 4.640 0.004 0.000 0.267 25 D C 1.252 177.539 176.300 -0.022 0.000 1.194 25 D CA -0.370 53.616 54.000 -0.024 0.000 0.910 25 D CB 1.225 42.011 40.800 -0.023 0.000 1.090 25 D HN 0.575 nan 8.370 nan 0.000 0.511 26 T N -0.548 113.992 114.554 -0.023 0.000 2.929 26 T HA -0.042 4.311 4.350 0.004 0.000 0.271 26 T C 1.744 176.433 174.700 -0.018 0.000 1.085 26 T CA 0.902 62.991 62.100 -0.018 0.000 1.125 26 T CB -0.036 68.824 68.868 -0.014 0.000 0.874 26 T HN 0.286 nan 8.240 nan 0.000 0.494 27 G N 0.657 109.443 108.800 -0.023 0.000 2.920 27 G HA2 0.492 4.454 3.960 0.004 0.000 0.208 27 G HA3 0.492 4.454 3.960 0.004 0.000 0.208 27 G C 0.399 175.283 174.900 -0.026 0.000 1.159 27 G CA 0.018 45.102 45.100 -0.025 0.000 0.784 27 G HN 0.834 nan 8.290 nan 0.000 0.535 28 A N 0.410 123.216 122.820 -0.024 0.000 2.271 28 A HA 0.541 4.863 4.320 0.004 0.000 0.317 28 A C 0.628 178.203 177.584 -0.016 0.000 1.245 28 A CA -0.493 51.529 52.037 -0.024 0.000 0.857 28 A CB 0.901 19.887 19.000 -0.023 0.000 1.175 28 A HN 0.040 nan 8.150 nan 0.000 0.512 29 D N 0.914 121.306 120.400 -0.014 0.000 2.117 29 D HA -0.046 4.597 4.640 0.004 0.000 0.198 29 D C 0.006 176.306 176.300 0.000 0.000 0.982 29 D CA 1.632 55.629 54.000 -0.005 0.000 0.828 29 D CB 0.216 41.015 40.800 -0.002 0.000 0.967 29 D HN 0.601 nan 8.370 nan 0.000 0.464 30 D N -0.713 119.686 120.400 -0.001 0.000 2.374 30 D HA 0.275 4.917 4.640 0.004 0.000 0.239 30 D C -0.351 175.951 176.300 0.003 0.000 0.991 30 D CA -0.314 53.690 54.000 0.007 0.000 0.960 30 D CB 1.659 42.467 40.800 0.013 0.000 1.284 30 D HN -0.242 nan 8.370 nan 0.000 0.512 31 T N 0.512 115.073 114.554 0.011 0.000 2.806 31 T HA 0.451 4.803 4.350 0.004 0.000 0.290 31 T C -0.164 174.542 174.700 0.010 0.000 0.966 31 T CA -0.423 61.681 62.100 0.007 0.000 1.060 31 T CB 0.873 69.747 68.868 0.010 0.000 0.927 31 T HN 0.022 nan 8.240 nan 0.000 0.485 32 V N 5.349 125.263 119.914 -0.000 0.000 2.482 32 V HA 0.447 4.569 4.120 0.004 0.000 0.295 32 V C -0.390 175.698 176.094 -0.011 0.000 1.026 32 V CA -0.837 61.462 62.300 -0.002 0.000 0.856 32 V CB 1.403 33.221 31.823 -0.009 0.000 1.001 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 2.989 124.203 121.223 -0.014 0.000 2.334 33 L HA 0.596 4.938 4.340 0.004 0.000 0.272 33 L C 0.507 177.357 176.870 -0.032 0.000 1.020 33 L CA -0.804 54.019 54.840 -0.027 0.000 0.812 33 L CB 1.883 43.917 42.059 -0.041 0.000 1.264 33 L HN 0.591 nan 8.230 nan 0.000 0.439 34 E N 0.783 120.963 120.200 -0.034 0.000 2.436 34 E HA -0.012 4.341 4.350 0.004 0.000 0.262 34 E C -0.567 176.006 176.600 -0.046 0.000 1.063 34 E CA -0.109 56.270 56.400 -0.035 0.000 0.944 34 E CB 0.435 30.116 29.700 -0.031 0.000 0.950 34 E HN 0.386 nan 8.360 nan 0.000 0.444 35 E N 1.564 121.736 120.200 -0.046 0.000 2.529 35 E HA -0.002 4.350 4.350 0.004 0.000 0.259 35 E C -0.249 176.313 176.600 -0.063 0.000 0.966 35 E CA 0.961 57.325 56.400 -0.059 0.000 0.937 35 E CB 0.199 29.868 29.700 -0.052 0.000 0.923 35 E HN 0.315 nan 8.360 nan 0.000 0.468 36 M N 0.682 120.232 119.600 -0.083 0.000 2.732 36 M HA 0.399 4.882 4.480 0.004 0.000 0.272 36 M C -1.507 174.726 176.300 -0.112 0.000 1.203 36 M CA -0.891 54.355 55.300 -0.089 0.000 0.841 36 M CB 1.612 34.153 32.600 -0.098 0.000 1.685 36 M HN 0.096 nan 8.290 nan 0.000 0.492 37 N N 0.924 119.567 118.700 -0.096 0.000 2.472 37 N HA 0.718 5.460 4.740 0.004 0.000 0.277 37 N C -1.565 173.846 175.510 -0.165 0.000 1.081 37 N CA -0.470 52.524 53.050 -0.093 0.000 0.973 37 N CB 1.400 39.864 38.487 -0.040 0.000 1.105 37 N HN 0.415 nan 8.380 nan 0.000 0.470 38 L N 2.583 123.656 121.223 -0.251 0.000 2.401 38 L HA 0.577 4.920 4.340 0.004 0.000 0.266 38 L C -2.253 174.561 176.870 -0.094 0.000 0.991 38 L CA -2.016 52.622 54.840 -0.336 0.000 0.818 38 L CB 2.096 43.628 42.059 -0.879 0.000 1.321 38 L HN 0.339 nan 8.230 nan 0.000 0.413 39 P HA 0.454 nan 4.420 nan 0.000 0.271 39 P C 0.001 177.428 177.300 0.212 0.000 1.218 39 P CA 0.186 63.344 63.100 0.096 0.000 0.780 39 P CB 0.942 32.673 31.700 0.052 0.000 0.901 40 G N -0.964 107.973 108.800 0.229 0.000 2.631 40 G HA2 0.299 4.261 3.960 0.004 0.000 0.504 40 G HA3 0.299 4.261 3.960 0.004 0.000 0.504 40 G C -0.513 174.547 174.900 0.267 0.000 1.306 40 G CA -0.379 44.851 45.100 0.217 0.000 0.897 40 G HN 0.643 nan 8.290 nan 0.000 0.520 41 K N -0.194 120.290 120.400 0.139 0.000 2.237 41 K HA 0.676 4.998 4.320 0.004 0.000 0.270 41 K C 0.437 177.027 176.600 -0.016 0.000 1.015 41 K CA 0.723 57.013 56.287 0.006 0.000 0.949 41 K CB 0.549 33.011 32.500 -0.063 0.000 0.976 41 K HN 1.839 nan 8.250 nan 0.000 0.472 42 W N -1.837 119.289 121.300 -0.291 0.000 3.029 42 W HA 0.770 5.432 4.660 0.004 0.000 0.339 42 W C -0.449 175.911 176.519 -0.266 0.000 1.198 42 W CA -0.762 56.283 57.345 -0.499 0.000 1.148 42 W CB 0.549 29.370 29.460 -1.064 0.000 1.451 42 W HN 0.820 nan 8.180 nan 0.000 0.564 43 K N 1.581 122.007 120.400 0.043 0.000 2.324 43 K HA 0.673 4.995 4.320 0.004 0.000 0.253 43 K C -3.072 173.675 176.600 0.245 0.000 0.932 43 K CA -1.742 54.538 56.287 -0.011 0.000 0.799 43 K CB 1.024 33.510 32.500 -0.022 0.000 1.154 43 K HN 0.280 nan 8.250 nan 0.000 0.425 44 P HA 0.263 nan 4.420 nan 0.000 0.268 44 P C -0.837 176.546 177.300 0.139 0.000 1.204 44 P CA -0.079 63.180 63.100 0.264 0.000 0.768 44 P CB 0.693 32.506 31.700 0.188 0.000 0.842 45 K N 2.398 122.874 120.400 0.128 0.000 2.536 45 K HA 0.627 4.949 4.320 0.004 0.000 0.269 45 K C -1.330 175.331 176.600 0.101 0.000 0.965 45 K CA -0.757 55.587 56.287 0.096 0.000 0.860 45 K CB 1.564 34.117 32.500 0.088 0.000 1.423 45 K HN 0.335 nan 8.250 nan 0.000 0.438 46 M N 4.180 123.849 119.600 0.115 0.000 2.465 46 M HA 0.518 5.000 4.480 0.004 0.000 0.316 46 M C -0.591 175.842 176.300 0.222 0.000 1.121 46 M CA -0.976 54.427 55.300 0.171 0.000 0.934 46 M CB 1.780 34.486 32.600 0.176 0.000 1.692 46 M HN 0.569 nan 8.290 nan 0.000 0.444 47 I N -1.156 119.535 120.570 0.201 0.000 2.828 47 I HA 0.983 5.155 4.170 0.004 0.000 0.302 47 I C -0.509 175.466 176.117 -0.237 0.000 1.101 47 I CA -0.895 60.445 61.300 0.067 0.000 1.031 47 I CB 2.320 40.319 38.000 -0.001 0.000 1.231 47 I HN 0.686 nan 8.210 nan 0.000 0.427 48 G N 2.217 110.610 108.800 -0.678 0.000 2.478 48 G HA2 0.673 4.635 3.960 0.004 0.000 0.317 48 G HA3 0.673 4.635 3.960 0.004 0.000 0.317 48 G C -0.433 174.131 174.900 -0.560 0.000 1.259 48 G CA -0.516 43.810 45.100 -1.290 0.000 0.933 48 G HN 1.064 nan 8.290 nan 0.000 0.478 49 G N 0.726 109.292 108.800 -0.390 0.000 2.990 49 G HA2 0.419 4.381 3.960 0.004 0.000 0.208 49 G HA3 0.419 4.381 3.960 0.004 0.000 0.208 49 G C 0.779 175.578 174.900 -0.168 0.000 1.334 49 G CA -0.510 44.461 45.100 -0.214 0.000 1.024 49 G HN 0.512 nan 8.290 nan 0.000 0.574 50 I N 0.587 121.096 120.570 -0.102 0.000 2.361 50 I HA 0.052 4.225 4.170 0.004 0.000 0.251 50 I C 2.398 178.483 176.117 -0.053 0.000 1.133 50 I CA 1.837 63.096 61.300 -0.068 0.000 1.413 50 I CB -0.270 37.701 38.000 -0.048 0.000 1.073 50 I HN 0.412 nan 8.210 nan 0.000 0.424 51 G N -0.831 107.936 108.800 -0.055 0.000 3.042 51 G HA2 0.490 4.453 3.960 0.004 0.000 0.212 51 G HA3 0.490 4.453 3.960 0.004 0.000 0.212 51 G C 0.785 175.681 174.900 -0.008 0.000 1.166 51 G CA 0.430 45.514 45.100 -0.025 0.000 0.767 51 G HN 0.823 nan 8.290 nan 0.000 0.546 52 G N -0.822 107.954 108.800 -0.039 0.000 2.306 52 G HA2 0.076 4.038 3.960 0.004 0.000 0.262 52 G HA3 0.076 4.038 3.960 0.004 0.000 0.262 52 G C -1.037 173.801 174.900 -0.103 0.000 1.263 52 G CA -0.996 44.118 45.100 0.023 0.000 1.088 52 G HN 0.186 nan 8.290 nan 0.000 0.489 53 F N 0.985 120.937 119.950 0.003 0.000 2.458 53 F HA 0.808 5.338 4.527 0.005 0.000 0.330 53 F C 1.050 176.853 175.800 0.005 0.000 1.082 53 F CA -0.257 57.746 58.000 0.005 0.000 0.995 53 F CB 1.753 40.757 39.000 0.007 0.000 1.170 53 F HN 0.641 nan 8.300 nan 0.000 0.478 54 I N -1.039 119.620 120.570 0.147 0.000 2.934 54 I HA 0.605 4.777 4.170 0.004 0.000 0.306 54 I C -1.367 174.815 176.117 0.108 0.000 1.110 54 I CA -1.264 60.094 61.300 0.097 0.000 1.019 54 I CB 2.294 40.314 38.000 0.034 0.000 1.227 54 I HN 0.383 nan 8.210 nan 0.000 0.434 55 K N 3.161 123.606 120.400 0.076 0.000 2.205 55 K HA 0.624 4.947 4.320 0.004 0.000 0.279 55 K C -0.574 176.049 176.600 0.038 0.000 1.027 55 K CA -0.636 55.692 56.287 0.068 0.000 0.932 55 K CB 1.850 34.386 32.500 0.060 0.000 1.032 55 K HN 0.576 nan 8.250 nan 0.000 0.466 56 V N -0.444 119.495 119.914 0.043 0.000 3.141 56 V HA 0.569 4.692 4.120 0.004 0.000 0.312 56 V C -0.792 175.302 176.094 0.000 0.000 1.157 56 V CA -1.393 60.912 62.300 0.009 0.000 1.041 56 V CB 1.896 33.734 31.823 0.026 0.000 1.071 56 V HN 0.669 nan 8.190 nan 0.000 0.441 57 R N 1.447 121.897 120.500 -0.084 0.000 2.294 57 R HA 0.489 4.832 4.340 0.004 0.000 0.319 57 R C -0.640 175.662 176.300 0.004 0.000 0.984 57 R CA -0.420 55.591 56.100 -0.148 0.000 0.861 57 R CB 1.676 31.566 30.300 -0.683 0.000 1.104 57 R HN 0.880 nan 8.270 nan 0.000 0.451 58 Q N 3.509 123.346 119.800 0.061 0.000 2.340 58 Q HA 0.199 4.541 4.340 0.004 0.000 0.259 58 Q C -1.443 174.556 176.000 -0.003 0.000 0.964 58 Q CA -0.487 55.361 55.803 0.075 0.000 0.900 58 Q CB 0.702 29.489 28.738 0.081 0.000 1.228 58 Q HN 0.511 nan 8.270 nan 0.000 0.449 59 Y N 2.396 122.767 120.300 0.118 0.000 2.331 59 Y HA 0.303 4.855 4.550 0.004 0.000 0.338 59 Y C -0.133 175.812 175.900 0.075 0.000 0.992 59 Y CA -0.726 57.443 58.100 0.115 0.000 1.121 59 Y CB 1.347 39.857 38.460 0.083 0.000 1.184 59 Y HN 0.573 nan 8.280 nan 0.000 0.469 60 D N 1.951 122.466 120.400 0.191 0.000 2.229 60 D HA 0.201 4.843 4.640 0.004 0.000 0.249 60 D C -0.288 176.079 176.300 0.112 0.000 1.027 60 D CA -0.486 53.587 54.000 0.122 0.000 0.923 60 D CB 1.375 42.223 40.800 0.079 0.000 1.174 60 D HN 0.464 nan 8.370 nan 0.000 0.443 61 Q N -0.014 119.833 119.800 0.079 0.000 2.439 61 Q HA -0.152 4.190 4.340 0.004 0.000 0.325 61 Q C -1.078 174.960 176.000 0.063 0.000 1.372 61 Q CA 0.499 56.339 55.803 0.061 0.000 0.909 61 Q CB -0.838 27.931 28.738 0.052 0.000 1.167 61 Q HN 0.323 nan 8.270 nan 0.000 0.418 62 I N 1.148 121.755 120.570 0.062 0.000 2.321 62 I HA 0.336 4.508 4.170 0.004 0.000 0.291 62 I C -1.984 174.147 176.117 0.024 0.000 0.998 62 I CA -2.487 58.838 61.300 0.042 0.000 1.227 62 I CB 1.127 39.147 38.000 0.033 0.000 1.368 62 I HN 0.004 nan 8.210 nan 0.000 0.466 63 P HA 0.348 nan 4.420 nan 0.000 0.271 63 P C -0.529 176.773 177.300 0.003 0.000 1.216 63 P CA -0.042 63.065 63.100 0.011 0.000 0.776 63 P CB 0.971 32.677 31.700 0.009 0.000 0.881 64 I N 0.847 121.422 120.570 0.008 0.000 2.627 64 I HA 0.242 4.414 4.170 0.004 0.000 0.288 64 I C -1.020 175.107 176.117 0.016 0.000 1.202 64 I CA -0.697 60.606 61.300 0.005 0.000 1.050 64 I CB 1.620 39.621 38.000 0.002 0.000 1.264 64 I HN 0.195 nan 8.210 nan 0.000 0.429 65 E N 8.110 128.319 120.200 0.015 0.000 2.115 65 E HA 0.465 4.818 4.350 0.004 0.000 0.282 65 E C -1.332 175.289 176.600 0.035 0.000 0.987 65 E CA -0.600 55.817 56.400 0.027 0.000 0.797 65 E CB 1.086 30.796 29.700 0.016 0.000 1.086 65 E HN 0.575 nan 8.360 nan 0.000 0.397 66 I N 4.997 125.603 120.570 0.060 0.000 2.359 66 I HA 0.140 4.312 4.170 0.004 0.000 0.284 66 I C 0.097 176.268 176.117 0.090 0.000 1.018 66 I CA -0.666 60.666 61.300 0.054 0.000 1.173 66 I CB 1.311 39.332 38.000 0.035 0.000 1.326 66 I HN 0.765 nan 8.210 nan 0.000 0.462 67 C N 5.852 125.195 119.300 0.070 0.000 4.114 67 C HA -0.196 4.266 4.460 0.004 0.000 0.300 67 C C 1.586 176.679 174.990 0.172 0.000 1.423 67 C CA 0.759 59.833 59.018 0.094 0.000 2.034 67 C CB -2.280 25.505 27.740 0.074 0.000 1.299 67 C HN 1.319 nan 8.230 nan 0.000 0.727 68 G N -0.517 108.347 108.800 0.105 0.000 2.176 68 G HA2 -0.209 3.754 3.960 0.004 0.000 0.253 68 G HA3 -0.209 3.754 3.960 0.004 0.000 0.253 68 G C -0.105 174.761 174.900 -0.057 0.000 0.979 68 G CA 0.581 45.699 45.100 0.029 0.000 0.641 68 G HN 1.002 nan 8.290 nan 0.000 0.530 69 H N 0.790 119.860 119.070 0.000 0.000 2.466 69 H HA 0.621 5.180 4.556 0.005 0.000 0.338 69 H C 0.506 175.834 175.328 0.001 0.000 1.091 69 H CA 0.029 56.078 56.048 0.001 0.000 1.207 69 H CB 1.534 31.296 29.762 0.001 0.000 1.466 69 H HN 0.526 nan 8.280 nan 0.000 0.493 70 K N 1.543 121.992 120.400 0.082 0.000 2.249 70 K HA 0.672 4.994 4.320 0.004 0.000 0.280 70 K C -0.387 176.247 176.600 0.056 0.000 1.033 70 K CA -0.168 56.149 56.287 0.050 0.000 0.946 70 K CB 0.950 33.462 32.500 0.021 0.000 1.005 70 K HN 0.753 nan 8.250 nan 0.000 0.469 71 A N 1.351 124.196 122.820 0.041 0.000 2.469 71 A HA 0.899 5.221 4.320 0.004 0.000 0.299 71 A C -0.979 176.621 177.584 0.026 0.000 1.098 71 A CA -0.703 51.354 52.037 0.033 0.000 0.737 71 A CB 1.099 20.117 19.000 0.031 0.000 1.312 71 A HN 0.735 nan 8.150 nan 0.000 0.414 72 I N 1.197 121.783 120.570 0.026 0.000 2.529 72 I HA 0.616 4.788 4.170 0.004 0.000 0.284 72 I C 0.353 176.488 176.117 0.030 0.000 1.088 72 I CA -0.123 61.193 61.300 0.026 0.000 1.062 72 I CB 1.947 39.962 38.000 0.025 0.000 1.218 72 I HN 0.962 nan 8.210 nan 0.000 0.442 73 G N 3.221 112.042 108.800 0.035 0.000 2.570 73 G HA2 0.384 4.347 3.960 0.004 0.000 0.310 73 G HA3 0.384 4.347 3.960 0.004 0.000 0.310 73 G C -1.230 173.702 174.900 0.054 0.000 1.266 73 G CA -0.423 44.701 45.100 0.040 0.000 0.825 73 G HN 0.259 nan 8.290 nan 0.000 0.483 74 T N 0.465 115.053 114.554 0.056 0.000 2.851 74 T HA 0.505 4.857 4.350 0.004 0.000 0.298 74 T C -0.282 174.463 174.700 0.074 0.000 0.977 74 T CA 0.079 62.223 62.100 0.075 0.000 1.126 74 T CB 1.216 70.123 68.868 0.065 0.000 0.916 74 T HN 0.503 nan 8.240 nan 0.000 0.529 75 V N 5.271 125.250 119.914 0.108 0.000 2.531 75 V HA 0.431 4.553 4.120 0.004 0.000 0.301 75 V C -0.206 175.976 176.094 0.147 0.000 1.034 75 V CA -0.895 61.460 62.300 0.092 0.000 0.865 75 V CB 1.626 33.479 31.823 0.050 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 4.911 126.192 121.223 0.097 0.000 2.325 76 L HA 0.730 5.073 4.340 0.004 0.000 0.279 76 L C -0.649 176.264 176.870 0.071 0.000 1.054 76 L CA -0.828 54.072 54.840 0.100 0.000 0.804 76 L CB 1.831 43.925 42.059 0.058 0.000 1.200 76 L HN 0.327 nan 8.230 nan 0.000 0.436 77 V N 1.622 121.580 119.914 0.074 0.000 2.531 77 V HA 0.923 5.045 4.120 0.004 0.000 0.301 77 V C 0.263 176.341 176.094 -0.027 0.000 1.034 77 V CA -0.233 62.076 62.300 0.014 0.000 0.865 77 V CB 1.382 33.218 31.823 0.022 0.000 0.995 77 V HN 1.015 nan 8.190 nan 0.000 0.424 78 G N 5.210 113.990 108.800 -0.033 0.000 2.428 78 G HA2 0.515 4.478 3.960 0.004 0.000 0.304 78 G HA3 0.515 4.478 3.960 0.004 0.000 0.304 78 G C -3.399 171.484 174.900 -0.029 0.000 1.303 78 G CA -0.731 44.347 45.100 -0.036 0.000 0.825 78 G HN 0.407 nan 8.290 nan 0.000 0.484 79 P HA 0.329 nan 4.420 nan 0.000 0.274 79 P C -0.502 176.788 177.300 -0.018 0.000 1.291 79 P CA 0.526 63.615 63.100 -0.019 0.000 0.815 79 P CB 0.976 32.669 31.700 -0.012 0.000 0.897 80 T N 3.720 118.262 114.554 -0.020 0.000 2.916 80 T HA 0.481 4.833 4.350 0.004 0.000 0.305 80 T C -2.152 172.536 174.700 -0.019 0.000 1.119 80 T CA -2.182 59.906 62.100 -0.020 0.000 1.008 80 T CB 1.834 70.688 68.868 -0.022 0.000 1.129 80 T HN 0.017 nan 8.240 nan 0.000 0.480 81 P HA 0.192 nan 4.420 nan 0.000 0.231 81 P C 0.212 177.503 177.300 -0.015 0.000 1.168 81 P CA 0.290 63.381 63.100 -0.015 0.000 0.779 81 P CB 0.373 32.064 31.700 -0.014 0.000 0.844 82 V N 0.162 120.066 119.914 -0.017 0.000 3.012 82 V HA 0.368 4.491 4.120 0.004 0.000 0.307 82 V C -1.351 174.732 176.094 -0.018 0.000 1.166 82 V CA -1.117 61.173 62.300 -0.016 0.000 0.974 82 V CB 2.281 34.095 31.823 -0.015 0.000 1.040 82 V HN -0.168 nan 8.190 nan 0.000 0.428 83 N N 5.256 123.945 118.700 -0.018 0.000 2.470 83 N HA 0.424 5.167 4.740 0.004 0.000 0.268 83 N C -0.749 174.751 175.510 -0.017 0.000 1.136 83 N CA 0.255 53.294 53.050 -0.019 0.000 0.961 83 N CB 1.148 39.623 38.487 -0.019 0.000 1.067 83 N HN 0.571 nan 8.380 nan 0.000 0.468 84 I N 3.407 123.967 120.570 -0.017 0.000 2.382 84 I HA 0.262 4.434 4.170 0.004 0.000 0.286 84 I C -0.097 176.012 176.117 -0.013 0.000 1.002 84 I CA -0.719 60.572 61.300 -0.016 0.000 1.135 84 I CB 1.401 39.389 38.000 -0.020 0.000 1.288 84 I HN 0.171 nan 8.210 nan 0.000 0.448 85 I N 5.811 126.374 120.570 -0.012 0.000 2.322 85 I HA 0.318 4.491 4.170 0.004 0.000 0.292 85 I C 0.946 177.057 176.117 -0.011 0.000 1.060 85 I CA 0.207 61.502 61.300 -0.010 0.000 1.309 85 I CB 0.358 38.352 38.000 -0.010 0.000 1.415 85 I HN 0.610 nan 8.210 nan 0.000 0.492 86 G N 5.923 114.718 108.800 -0.007 0.000 2.568 86 G HA2 0.390 4.352 3.960 0.004 0.000 0.293 86 G HA3 0.390 4.352 3.960 0.004 0.000 0.293 86 G C 0.864 175.761 174.900 -0.006 0.000 1.347 86 G CA -0.547 44.548 45.100 -0.008 0.000 1.039 86 G HN 0.555 nan 8.290 nan 0.000 0.523 87 R N 0.127 120.624 120.500 -0.005 0.000 2.152 87 R HA -0.119 4.224 4.340 0.004 0.000 0.232 87 R C 2.404 178.704 176.300 0.001 0.000 1.117 87 R CA 1.327 57.425 56.100 -0.004 0.000 0.981 87 R CB -0.162 30.136 30.300 -0.003 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.308 120.012 118.700 0.005 0.000 2.205 88 N HA -0.199 4.543 4.740 0.004 0.000 0.186 88 N C 1.531 177.047 175.510 0.010 0.000 1.015 88 N CA 1.504 54.560 53.050 0.010 0.000 0.862 88 N CB -0.249 38.248 38.487 0.016 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.223 121.004 121.223 0.008 0.000 2.357 89 L HA 0.210 4.553 4.340 0.004 0.000 0.211 89 L C 2.467 179.336 176.870 -0.001 0.000 1.075 89 L CA 0.014 54.859 54.840 0.008 0.000 0.830 89 L CB -0.175 41.889 42.059 0.009 0.000 0.996 89 L HN -0.008 nan 8.230 nan 0.000 0.467 90 L N 0.300 121.518 121.223 -0.008 0.000 2.079 90 L HA -0.195 4.147 4.340 0.004 0.000 0.210 90 L C 2.846 179.705 176.870 -0.019 0.000 1.081 90 L CA 1.988 56.816 54.840 -0.020 0.000 0.752 90 L CB -1.014 41.033 42.059 -0.021 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.346 111.203 114.554 -0.009 0.000 2.788 91 T HA -0.235 4.118 4.350 0.004 0.000 0.268 91 T C 1.765 176.465 174.700 -0.000 0.000 1.044 91 T CA 1.020 63.117 62.100 -0.005 0.000 1.139 91 T CB -0.327 68.541 68.868 -0.000 0.000 0.867 91 T HN 0.379 nan 8.240 nan 0.000 0.454 92 Q N 0.977 120.780 119.800 0.006 0.000 2.170 92 Q HA 0.041 4.384 4.340 0.004 0.000 0.203 92 Q C 2.363 178.377 176.000 0.023 0.000 0.976 92 Q CA 1.458 57.271 55.803 0.016 0.000 0.858 92 Q CB -0.451 28.300 28.738 0.021 0.000 0.907 92 Q HN 0.861 nan 8.270 nan 0.000 0.433 93 I N -4.311 116.263 120.570 0.007 0.000 3.883 93 I HA 0.362 4.534 4.170 0.004 0.000 0.326 93 I C 0.805 176.892 176.117 -0.050 0.000 1.283 93 I CA 0.515 61.813 61.300 -0.003 0.000 1.161 93 I CB 0.142 38.111 38.000 -0.052 0.000 1.012 93 I HN 0.136 nan 8.210 nan 0.000 0.421 94 G N 1.502 110.285 108.800 -0.029 0.000 2.149 94 G HA2 -0.295 3.667 3.960 0.004 0.000 0.235 94 G HA3 -0.295 3.667 3.960 0.004 0.000 0.235 94 G C 0.205 175.074 174.900 -0.051 0.000 1.018 94 G CA 0.053 45.136 45.100 -0.028 0.000 0.728 94 G HN 0.588 nan 8.290 nan 0.000 0.508 95 C N 2.124 121.388 119.300 -0.060 0.000 2.585 95 C HA 0.789 5.251 4.460 0.004 0.000 0.406 95 C C 1.214 176.182 174.990 -0.037 0.000 1.312 95 C CA 0.804 59.785 59.018 -0.062 0.000 1.924 95 C CB -0.433 27.268 27.740 -0.065 0.000 2.578 95 C HN 1.062 nan 8.230 nan 0.000 0.580 96 T N 4.605 119.139 114.554 -0.033 0.000 2.916 96 T HA 0.623 4.976 4.350 0.004 0.000 0.292 96 T C -0.753 173.941 174.700 -0.011 0.000 1.064 96 T CA -0.827 61.260 62.100 -0.021 0.000 1.011 96 T CB 0.996 69.848 68.868 -0.027 0.000 1.152 96 T HN 0.606 nan 8.240 nan 0.000 0.510 97 L N 2.005 123.231 121.223 0.006 0.000 2.334 97 L HA 0.555 4.897 4.340 0.004 0.000 0.277 97 L C 0.154 177.039 176.870 0.025 0.000 1.075 97 L CA -0.810 54.055 54.840 0.042 0.000 0.804 97 L CB 0.850 42.964 42.059 0.092 0.000 1.174 97 L HN 0.679 nan 8.230 nan 0.000 0.438 98 N N 3.343 122.076 118.700 0.055 0.000 2.287 98 N HA 0.628 5.370 4.740 0.004 0.000 0.289 98 N C -1.250 174.322 175.510 0.103 0.000 1.066 98 N CA -0.340 52.694 53.050 -0.026 0.000 0.841 98 N CB 2.801 41.268 38.487 -0.033 0.000 1.599 98 N HN 0.414 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.534 4.527 0.012 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574