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 2o4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.019 120.827 119.800 0.014 0.000 2.325 2 Q HA 0.631 4.979 4.340 0.013 0.000 0.262 2 Q C -1.017 174.988 176.000 0.009 0.000 0.968 2 Q CA -0.588 55.219 55.803 0.008 0.000 0.877 2 Q CB 0.851 29.598 28.738 0.014 0.000 1.253 2 Q HN 0.384 nan 8.270 nan 0.000 0.448 3 I N 4.550 125.116 120.570 -0.006 0.000 2.328 3 I HA 0.233 4.411 4.170 0.013 0.000 0.287 3 I C 0.552 176.647 176.117 -0.036 0.000 1.012 3 I CA -0.738 60.557 61.300 -0.008 0.000 1.195 3 I CB 1.468 39.460 38.000 -0.015 0.000 1.350 3 I HN 0.713 nan 8.210 nan 0.000 0.464 4 T N 3.667 118.204 114.554 -0.029 0.000 2.788 4 T HA 0.413 4.771 4.350 0.013 0.000 0.287 4 T C 0.481 175.068 174.700 -0.189 0.000 1.007 4 T CA -0.481 61.538 62.100 -0.135 0.000 1.005 4 T CB 1.384 70.210 68.868 -0.070 0.000 1.012 4 T HN 0.498 nan 8.240 nan 0.000 0.530 5 L N 0.003 120.980 121.223 -0.410 0.000 3.066 5 L HA 0.325 4.673 4.340 0.013 0.000 0.265 5 L C 1.162 177.876 176.870 -0.260 0.000 1.232 5 L CA -0.575 54.090 54.840 -0.293 0.000 1.031 5 L CB -0.159 41.731 42.059 -0.283 0.000 1.379 5 L HN 0.788 nan 8.230 nan 0.000 0.563 6 W N 0.580 121.875 121.300 -0.008 0.000 2.374 6 W HA -0.081 4.587 4.660 0.013 0.000 0.288 6 W C 1.270 177.783 176.519 -0.009 0.000 1.218 6 W CA 0.326 57.666 57.345 -0.009 0.000 1.245 6 W CB 0.198 29.654 29.460 -0.006 0.000 1.126 6 W HN -0.071 nan 8.180 nan 0.000 0.545 7 K N 0.102 120.612 120.400 0.184 0.000 2.352 7 K HA 0.364 4.692 4.320 0.013 0.000 0.240 7 K C -0.271 176.354 176.600 0.041 0.000 1.017 7 K CA -1.239 55.110 56.287 0.102 0.000 0.851 7 K CB 0.970 33.529 32.500 0.098 0.000 1.261 7 K HN -0.207 nan 8.250 nan 0.000 0.451 8 R N 2.115 122.631 120.500 0.027 0.000 2.538 8 R HA 0.035 4.383 4.340 0.013 0.000 0.282 8 R C -1.820 174.482 176.300 0.004 0.000 1.009 8 R CA -0.938 55.166 56.100 0.006 0.000 1.063 8 R CB -0.092 30.211 30.300 0.005 0.000 0.945 8 R HN 0.229 nan 8.270 nan 0.000 0.414 9 P HA 0.050 nan 4.420 nan 0.000 0.244 9 P C -0.781 176.515 177.300 -0.006 0.000 1.769 9 P CA 0.213 63.307 63.100 -0.009 0.000 1.102 9 P CB 0.128 31.814 31.700 -0.024 0.000 1.937 10 L N 3.278 124.503 121.223 0.002 0.000 2.292 10 L HA 0.494 4.842 4.340 0.013 0.000 0.284 10 L C 0.879 177.752 176.870 0.005 0.000 1.065 10 L CA -0.824 54.017 54.840 0.002 0.000 0.806 10 L CB 1.562 43.623 42.059 0.005 0.000 1.175 10 L HN 0.122 nan 8.230 nan 0.000 0.431 11 V N -0.694 119.222 119.914 0.004 0.000 3.102 11 V HA 0.599 4.727 4.120 0.013 0.000 0.312 11 V C -0.060 176.039 176.094 0.008 0.000 1.135 11 V CA -0.682 61.623 62.300 0.008 0.000 1.022 11 V CB 1.902 33.731 31.823 0.009 0.000 1.056 11 V HN 0.629 nan 8.190 nan 0.000 0.436 12 T N 4.188 118.749 114.554 0.012 0.000 2.832 12 T HA 0.629 4.987 4.350 0.013 0.000 0.296 12 T C 0.064 174.771 174.700 0.012 0.000 0.968 12 T CA 0.170 62.276 62.100 0.010 0.000 1.107 12 T CB 0.365 69.239 68.868 0.010 0.000 0.916 12 T HN 0.926 nan 8.240 nan 0.000 0.517 13 I N -0.209 120.364 120.570 0.006 0.000 2.910 13 I HA 0.753 4.930 4.170 0.013 0.000 0.310 13 I C -0.573 175.545 176.117 0.002 0.000 1.043 13 I CA -1.227 60.077 61.300 0.007 0.000 1.053 13 I CB 2.113 40.114 38.000 0.003 0.000 1.242 13 I HN 0.350 nan 8.210 nan 0.000 0.452 14 K N 4.831 125.232 120.400 0.002 0.000 2.426 14 K HA 0.681 5.009 4.320 0.013 0.000 0.254 14 K C -1.909 174.686 176.600 -0.009 0.000 0.936 14 K CA -0.701 55.583 56.287 -0.005 0.000 0.801 14 K CB 2.305 34.803 32.500 -0.003 0.000 1.139 14 K HN 0.840 nan 8.250 nan 0.000 0.424 15 I N 2.316 122.874 120.570 -0.019 0.000 2.680 15 I HA 0.297 4.475 4.170 0.013 0.000 0.291 15 I C 0.273 176.366 176.117 -0.040 0.000 1.244 15 I CA 0.093 61.375 61.300 -0.029 0.000 1.042 15 I CB 1.793 39.771 38.000 -0.036 0.000 1.277 15 I HN 0.871 nan 8.210 nan 0.000 0.423 16 G N 4.711 113.485 108.800 -0.043 0.000 2.341 16 G HA2 -0.110 3.858 3.960 0.013 0.000 0.292 16 G HA3 -0.110 3.858 3.960 0.013 0.000 0.292 16 G C 1.060 175.939 174.900 -0.035 0.000 1.021 16 G CA 0.622 45.694 45.100 -0.048 0.000 0.905 16 G HN 2.145 nan 8.290 nan 0.000 0.508 17 G N -2.123 106.662 108.800 -0.025 0.000 2.184 17 G HA2 -0.261 3.707 3.960 0.013 0.000 0.264 17 G HA3 -0.261 3.707 3.960 0.013 0.000 0.264 17 G C 0.221 175.110 174.900 -0.019 0.000 0.975 17 G CA 1.107 46.196 45.100 -0.019 0.000 0.642 17 G HN 1.161 nan 8.290 nan 0.000 0.536 18 Q N -0.479 119.307 119.800 -0.023 0.000 2.282 18 Q HA 0.692 5.040 4.340 0.013 0.000 0.260 18 Q C 0.081 176.071 176.000 -0.017 0.000 0.964 18 Q CA -0.715 55.075 55.803 -0.021 0.000 0.880 18 Q CB 1.844 30.565 28.738 -0.028 0.000 1.286 18 Q HN 0.332 nan 8.270 nan 0.000 0.445 19 L N 2.795 124.011 121.223 -0.013 0.000 2.276 19 L HA 0.468 4.816 4.340 0.013 0.000 0.286 19 L C -0.211 176.653 176.870 -0.010 0.000 1.061 19 L CA -0.142 54.692 54.840 -0.009 0.000 0.807 19 L CB 0.648 42.703 42.059 -0.006 0.000 1.177 19 L HN 0.436 nan 8.230 nan 0.000 0.429 20 K N 2.354 122.749 120.400 -0.009 0.000 2.482 20 K HA 0.396 4.724 4.320 0.013 0.000 0.257 20 K C -1.159 175.438 176.600 -0.006 0.000 0.969 20 K CA -0.873 55.408 56.287 -0.010 0.000 0.842 20 K CB 2.836 35.327 32.500 -0.015 0.000 1.359 20 K HN 0.440 nan 8.250 nan 0.000 0.441 21 E N 1.097 121.294 120.200 -0.006 0.000 2.249 21 E HA 0.539 4.897 4.350 0.013 0.000 0.280 21 E C -1.479 175.118 176.600 -0.005 0.000 1.016 21 E CA -0.535 55.863 56.400 -0.003 0.000 0.830 21 E CB 1.267 30.966 29.700 -0.002 0.000 1.081 21 E HN 0.622 nan 8.360 nan 0.000 0.395 22 A N 3.890 126.707 122.820 -0.004 0.000 2.556 22 A HA 0.498 4.826 4.320 0.013 0.000 0.294 22 A C -1.714 175.866 177.584 -0.006 0.000 1.091 22 A CA -0.796 51.237 52.037 -0.006 0.000 0.704 22 A CB 1.328 20.324 19.000 -0.006 0.000 1.300 22 A HN 0.574 nan 8.150 nan 0.000 0.406 23 L N 1.554 122.772 121.223 -0.009 0.000 2.265 23 L HA 0.501 4.849 4.340 0.013 0.000 0.288 23 L C -0.630 176.232 176.870 -0.014 0.000 1.058 23 L CA -0.202 54.632 54.840 -0.011 0.000 0.809 23 L CB 0.509 42.560 42.059 -0.013 0.000 1.179 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.194 126.407 121.223 -0.016 0.000 2.456 24 L HA 0.219 4.566 4.340 0.013 0.000 0.277 24 L C -0.341 176.515 176.870 -0.023 0.000 1.124 24 L CA 0.107 54.934 54.840 -0.021 0.000 0.880 24 L CB 0.090 42.135 42.059 -0.025 0.000 1.192 24 L HN 0.602 nan 8.230 nan 0.000 0.463 25 D N 2.025 122.412 120.400 -0.022 0.000 2.420 25 D HA 0.096 4.743 4.640 0.013 0.000 0.255 25 D C 1.191 177.477 176.300 -0.022 0.000 1.185 25 D CA -0.386 53.600 54.000 -0.023 0.000 0.904 25 D CB 1.365 42.152 40.800 -0.022 0.000 1.102 25 D HN 0.570 nan 8.370 nan 0.000 0.534 26 T N -0.364 114.175 114.554 -0.024 0.000 3.007 26 T HA 0.006 4.363 4.350 0.013 0.000 0.270 26 T C 1.678 176.366 174.700 -0.019 0.000 1.107 26 T CA 0.727 62.816 62.100 -0.020 0.000 1.118 26 T CB 0.041 68.898 68.868 -0.018 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.547 109.332 108.800 -0.025 0.000 3.088 27 G HA2 0.508 4.476 3.960 0.013 0.000 0.212 27 G HA3 0.508 4.476 3.960 0.013 0.000 0.212 27 G C 0.363 175.247 174.900 -0.027 0.000 1.173 27 G CA 0.006 45.090 45.100 -0.027 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.540 28 A N 0.232 123.039 122.820 -0.022 0.000 2.287 28 A HA 0.553 4.881 4.320 0.013 0.000 0.317 28 A C 0.495 178.072 177.584 -0.011 0.000 1.220 28 A CA -0.493 51.532 52.037 -0.020 0.000 0.835 28 A CB 1.047 20.036 19.000 -0.019 0.000 1.180 28 A HN 0.015 nan 8.150 nan 0.000 0.500 29 D N 0.826 121.221 120.400 -0.008 0.000 2.144 29 D HA -0.030 4.617 4.640 0.013 0.000 0.200 29 D C -0.057 176.247 176.300 0.007 0.000 0.978 29 D CA 1.656 55.656 54.000 0.001 0.000 0.833 29 D CB 0.268 41.072 40.800 0.006 0.000 0.961 29 D HN 0.602 nan 8.370 nan 0.000 0.470 30 D N -1.054 119.349 120.400 0.006 0.000 2.423 30 D HA 0.283 4.931 4.640 0.013 0.000 0.235 30 D C -0.440 175.866 176.300 0.011 0.000 1.011 30 D CA -0.346 53.663 54.000 0.015 0.000 0.963 30 D CB 1.641 42.455 40.800 0.022 0.000 1.349 30 D HN -0.279 nan 8.370 nan 0.000 0.508 31 T N 0.478 115.042 114.554 0.018 0.000 2.767 31 T HA 0.444 4.802 4.350 0.013 0.000 0.288 31 T C -0.509 174.202 174.700 0.019 0.000 0.963 31 T CA -0.471 61.638 62.100 0.014 0.000 1.019 31 T CB 0.974 69.852 68.868 0.017 0.000 0.923 31 T HN 0.107 nan 8.240 nan 0.000 0.468 32 V N 6.390 126.310 119.914 0.010 0.000 2.623 32 V HA 0.628 4.756 4.120 0.013 0.000 0.304 32 V C -1.339 174.755 176.094 0.000 0.000 1.054 32 V CA -0.787 61.520 62.300 0.011 0.000 0.882 32 V CB 1.186 33.013 31.823 0.007 0.000 1.002 32 V HN 0.772 nan 8.190 nan 0.000 0.424 33 L N 4.965 126.187 121.223 -0.002 0.000 2.330 33 L HA 0.637 4.984 4.340 0.013 0.000 0.271 33 L C 0.406 177.265 176.870 -0.019 0.000 1.013 33 L CA -0.849 53.982 54.840 -0.014 0.000 0.816 33 L CB 2.042 44.086 42.059 -0.025 0.000 1.287 33 L HN 0.611 nan 8.230 nan 0.000 0.435 34 E N 1.101 121.288 120.200 -0.022 0.000 2.442 34 E HA -0.004 4.354 4.350 0.013 0.000 0.260 34 E C -0.443 176.137 176.600 -0.034 0.000 1.148 34 E CA -0.376 56.009 56.400 -0.024 0.000 0.976 34 E CB 0.440 30.127 29.700 -0.022 0.000 0.967 34 E HN 0.337 nan 8.360 nan 0.000 0.454 35 E N 1.590 121.769 120.200 -0.035 0.000 2.529 35 E HA -0.038 4.319 4.350 0.013 0.000 0.259 35 E C 0.009 176.577 176.600 -0.053 0.000 0.966 35 E CA 0.918 57.290 56.400 -0.046 0.000 0.937 35 E CB 0.177 29.852 29.700 -0.042 0.000 0.923 35 E HN 0.402 nan 8.360 nan 0.000 0.468 36 M N -0.602 118.954 119.600 -0.073 0.000 2.833 36 M HA 0.359 4.847 4.480 0.013 0.000 0.270 36 M C -0.726 175.502 176.300 -0.119 0.000 1.209 36 M CA -0.895 54.353 55.300 -0.086 0.000 0.826 36 M CB 1.939 34.484 32.600 -0.092 0.000 1.657 36 M HN 0.105 nan 8.290 nan 0.000 0.492 37 S N 1.036 116.668 115.700 -0.114 0.000 2.525 37 S HA 0.808 5.285 4.470 0.013 0.000 0.278 37 S C -0.986 173.479 174.600 -0.226 0.000 1.234 37 S CA -0.586 57.536 58.200 -0.130 0.000 1.058 37 S CB 0.370 63.531 63.200 -0.065 0.000 0.983 37 S HN 0.592 nan 8.310 nan 0.000 0.495 38 L N 5.103 126.101 121.223 -0.375 0.000 2.371 38 L HA 0.615 4.962 4.340 0.013 0.000 0.262 38 L C -2.075 174.663 176.870 -0.219 0.000 1.006 38 L CA -2.133 52.423 54.840 -0.473 0.000 0.818 38 L CB 2.413 43.861 42.059 -1.018 0.000 1.354 38 L HN 0.541 nan 8.230 nan 0.000 0.415 39 P HA 0.474 nan 4.420 nan 0.000 0.279 39 P C -0.068 177.347 177.300 0.191 0.000 1.252 39 P CA 0.153 63.291 63.100 0.063 0.000 0.811 39 P CB 1.419 33.139 31.700 0.033 0.000 1.035 40 G N 0.790 109.714 108.800 0.208 0.000 2.698 40 G HA2 -0.107 3.861 3.960 0.013 0.000 0.225 40 G HA3 -0.107 3.861 3.960 0.013 0.000 0.225 40 G C -0.508 174.562 174.900 0.282 0.000 1.345 40 G CA -0.364 44.864 45.100 0.213 0.000 0.871 40 G HN 0.967 nan 8.290 nan 0.000 0.540 41 R N -0.177 120.422 120.500 0.165 0.000 2.560 41 R HA 0.705 5.053 4.340 0.013 0.000 0.270 41 R C 0.266 176.587 176.300 0.035 0.000 1.074 41 R CA -0.029 56.099 56.100 0.047 0.000 1.140 41 R CB 1.116 31.383 30.300 -0.055 0.000 1.073 41 R HN 1.320 nan 8.270 nan 0.000 0.527 42 W N 0.288 121.439 121.300 -0.249 0.000 3.047 42 W HA 0.550 5.219 4.660 0.014 0.000 0.341 42 W C -1.770 174.597 176.519 -0.253 0.000 1.225 42 W CA -1.237 55.833 57.345 -0.459 0.000 1.150 42 W CB 0.983 29.829 29.460 -1.024 0.000 1.470 42 W HN 0.768 nan 8.180 nan 0.000 0.578 43 K N 0.944 121.396 120.400 0.087 0.000 2.502 43 K HA 0.574 4.902 4.320 0.013 0.000 0.257 43 K C -2.998 173.763 176.600 0.268 0.000 0.938 43 K CA -1.785 54.507 56.287 0.009 0.000 0.819 43 K CB 2.657 35.118 32.500 -0.064 0.000 1.333 43 K HN 0.009 nan 8.250 nan 0.000 0.434 44 P HA 0.135 nan 4.420 nan 0.000 0.274 44 P C -1.319 176.055 177.300 0.123 0.000 1.231 44 P CA -0.255 62.990 63.100 0.241 0.000 0.790 44 P CB 0.962 32.788 31.700 0.210 0.000 0.951 45 K N 1.835 122.298 120.400 0.105 0.000 2.527 45 K HA 0.475 4.803 4.320 0.013 0.000 0.260 45 K C -0.930 175.726 176.600 0.093 0.000 0.937 45 K CA -0.746 55.592 56.287 0.085 0.000 0.826 45 K CB 1.548 34.097 32.500 0.081 0.000 1.359 45 K HN 0.343 nan 8.250 nan 0.000 0.434 46 M N 5.496 125.159 119.600 0.105 0.000 2.180 46 M HA 0.401 4.889 4.480 0.013 0.000 0.350 46 M C -0.148 176.317 176.300 0.274 0.000 1.125 46 M CA -0.702 54.702 55.300 0.173 0.000 1.031 46 M CB 0.723 33.386 32.600 0.105 0.000 1.623 46 M HN 0.573 nan 8.290 nan 0.000 0.451 47 I N -0.289 120.443 120.570 0.270 0.000 2.646 47 I HA 0.977 5.155 4.170 0.013 0.000 0.299 47 I C -0.147 175.936 176.117 -0.056 0.000 1.036 47 I CA -0.774 60.618 61.300 0.155 0.000 1.074 47 I CB 2.273 40.303 38.000 0.051 0.000 1.258 47 I HN 0.636 nan 8.210 nan 0.000 0.430 48 G N 2.614 111.152 108.800 -0.437 0.000 2.495 48 G HA2 0.750 4.718 3.960 0.013 0.000 0.318 48 G HA3 0.750 4.718 3.960 0.013 0.000 0.318 48 G C -0.691 173.892 174.900 -0.528 0.000 1.257 48 G CA -0.602 43.821 45.100 -1.129 0.000 0.962 48 G HN 1.096 nan 8.290 nan 0.000 0.483 49 G N 0.080 108.623 108.800 -0.428 0.000 3.021 49 G HA2 0.507 4.475 3.960 0.013 0.000 0.290 49 G HA3 0.507 4.475 3.960 0.013 0.000 0.290 49 G C -0.581 174.205 174.900 -0.190 0.000 1.291 49 G CA -0.909 44.052 45.100 -0.232 0.000 0.834 49 G HN 0.576 nan 8.290 nan 0.000 0.564 50 I N 1.512 122.013 120.570 -0.116 0.000 2.710 50 I HA 0.270 4.448 4.170 0.013 0.000 0.286 50 I C 1.678 177.752 176.117 -0.072 0.000 1.181 50 I CA 2.233 63.485 61.300 -0.080 0.000 1.430 50 I CB 0.378 38.346 38.000 -0.055 0.000 1.367 50 I HN 1.231 nan 8.210 nan 0.000 0.577 51 G N 4.181 112.950 108.800 -0.051 0.000 2.284 51 G HA2 -0.102 3.866 3.960 0.013 0.000 0.230 51 G HA3 -0.102 3.866 3.960 0.013 0.000 0.230 51 G C 0.565 175.456 174.900 -0.016 0.000 1.021 51 G CA 0.060 45.143 45.100 -0.028 0.000 0.619 51 G HN 1.580 nan 8.290 nan 0.000 0.510 52 G N -1.225 107.535 108.800 -0.067 0.000 2.265 52 G HA2 0.431 4.399 3.960 0.013 0.000 0.246 52 G HA3 0.431 4.399 3.960 0.013 0.000 0.246 52 G C -0.721 174.085 174.900 -0.157 0.000 1.299 52 G CA -0.134 44.954 45.100 -0.019 0.000 1.117 52 G HN 1.070 nan 8.290 nan 0.000 0.485 53 F N 0.907 120.859 119.950 0.003 0.000 2.458 53 F HA 0.802 5.335 4.527 0.011 0.000 0.330 53 F C 0.973 176.775 175.800 0.004 0.000 1.082 53 F CA -0.476 57.527 58.000 0.004 0.000 0.995 53 F CB 1.823 40.827 39.000 0.006 0.000 1.170 53 F HN 0.623 nan 8.300 nan 0.000 0.478 54 I N -0.622 120.052 120.570 0.174 0.000 2.785 54 I HA 0.572 4.749 4.170 0.013 0.000 0.302 54 I C -1.015 175.172 176.117 0.116 0.000 1.069 54 I CA -1.111 60.255 61.300 0.110 0.000 1.045 54 I CB 2.123 40.152 38.000 0.048 0.000 1.236 54 I HN 0.453 nan 8.210 nan 0.000 0.429 55 K N 4.296 124.744 120.400 0.080 0.000 2.201 55 K HA 0.656 4.984 4.320 0.013 0.000 0.278 55 K C -0.794 175.828 176.600 0.038 0.000 1.027 55 K CA -0.582 55.745 56.287 0.066 0.000 0.909 55 K CB 1.420 33.953 32.500 0.054 0.000 1.062 55 K HN 0.683 nan 8.250 nan 0.000 0.465 56 V N 0.709 120.646 119.914 0.039 0.000 3.102 56 V HA 0.611 4.738 4.120 0.013 0.000 0.312 56 V C -0.946 175.142 176.094 -0.010 0.000 1.135 56 V CA -1.286 61.018 62.300 0.006 0.000 1.022 56 V CB 1.789 33.629 31.823 0.028 0.000 1.056 56 V HN 0.752 nan 8.190 nan 0.000 0.436 57 R N 1.622 122.068 120.500 -0.091 0.000 2.265 57 R HA 0.461 4.809 4.340 0.013 0.000 0.319 57 R C -0.577 175.700 176.300 -0.038 0.000 1.006 57 R CA -0.406 55.585 56.100 -0.181 0.000 0.880 57 R CB 1.617 31.501 30.300 -0.693 0.000 1.077 57 R HN 0.890 nan 8.270 nan 0.000 0.454 58 Q N 3.571 123.383 119.800 0.020 0.000 2.331 58 Q HA 0.187 4.535 4.340 0.013 0.000 0.257 58 Q C -1.449 174.534 176.000 -0.028 0.000 0.957 58 Q CA -0.448 55.387 55.803 0.052 0.000 0.923 58 Q CB 0.691 29.472 28.738 0.072 0.000 1.212 58 Q HN 0.506 nan 8.270 nan 0.000 0.443 59 Y N 2.585 122.955 120.300 0.118 0.000 2.331 59 Y HA 0.310 4.861 4.550 0.002 0.000 0.338 59 Y C -0.147 175.799 175.900 0.077 0.000 0.992 59 Y CA -0.787 57.383 58.100 0.117 0.000 1.121 59 Y CB 1.379 39.891 38.460 0.086 0.000 1.184 59 Y HN 0.580 nan 8.280 nan 0.000 0.469 60 D N 2.292 122.810 120.400 0.196 0.000 2.277 60 D HA 0.189 4.837 4.640 0.013 0.000 0.250 60 D C -0.309 176.060 176.300 0.115 0.000 1.032 60 D CA -0.387 53.688 54.000 0.126 0.000 0.947 60 D CB 1.216 42.065 40.800 0.082 0.000 1.159 60 D HN 0.591 nan 8.370 nan 0.000 0.460 61 Q N -0.266 119.582 119.800 0.080 0.000 2.463 61 Q HA -0.161 4.186 4.340 0.013 0.000 0.299 61 Q C -0.576 175.461 176.000 0.062 0.000 1.353 61 Q CA 0.360 56.200 55.803 0.062 0.000 0.828 61 Q CB -0.896 27.875 28.738 0.055 0.000 1.157 61 Q HN 0.361 nan 8.270 nan 0.000 0.436 62 I N 1.200 121.807 120.570 0.062 0.000 2.353 62 I HA 0.283 4.461 4.170 0.013 0.000 0.293 62 I C 0.730 176.861 176.117 0.024 0.000 0.992 62 I CA -0.547 60.777 61.300 0.040 0.000 1.268 62 I CB 1.173 39.193 38.000 0.033 0.000 1.387 62 I HN 0.199 nan 8.210 nan 0.000 0.478 63 L N 7.073 128.304 121.223 0.014 0.000 2.331 63 L HA 0.475 4.823 4.340 0.013 0.000 0.278 63 L C -0.074 176.799 176.870 0.005 0.000 1.106 63 L CA -0.003 54.844 54.840 0.011 0.000 0.824 63 L CB 1.129 43.193 42.059 0.008 0.000 1.142 63 L HN 0.475 nan 8.230 nan 0.000 0.443 64 I N 2.424 123.000 120.570 0.010 0.000 2.722 64 I HA 0.321 4.499 4.170 0.013 0.000 0.295 64 I C -1.023 175.106 176.117 0.019 0.000 1.161 64 I CA -0.378 60.928 61.300 0.009 0.000 1.032 64 I CB 2.654 40.659 38.000 0.008 0.000 1.244 64 I HN 0.641 nan 8.210 nan 0.000 0.421 65 E N 7.238 127.448 120.200 0.018 0.000 2.145 65 E HA 0.524 4.881 4.350 0.013 0.000 0.270 65 E C -1.549 175.073 176.600 0.038 0.000 0.906 65 E CA -0.616 55.802 56.400 0.030 0.000 0.761 65 E CB 1.426 31.137 29.700 0.018 0.000 1.116 65 E HN 0.489 nan 8.360 nan 0.000 0.408 66 I N 4.551 125.159 120.570 0.063 0.000 2.382 66 I HA 0.177 4.354 4.170 0.013 0.000 0.285 66 I C -0.000 176.175 176.117 0.096 0.000 1.007 66 I CA -0.701 60.633 61.300 0.056 0.000 1.142 66 I CB 1.511 39.531 38.000 0.033 0.000 1.289 66 I HN 0.771 nan 8.210 nan 0.000 0.453 67 C N 5.801 125.146 119.300 0.075 0.000 4.235 67 C HA -0.192 4.276 4.460 0.013 0.000 0.301 67 C C 1.594 176.685 174.990 0.169 0.000 1.409 67 C CA 0.829 59.905 59.018 0.098 0.000 2.024 67 C CB -2.249 25.538 27.740 0.078 0.000 1.286 67 C HN 1.331 nan 8.230 nan 0.000 0.746 68 G N -0.765 108.096 108.800 0.101 0.000 2.195 68 G HA2 -0.209 3.759 3.960 0.013 0.000 0.246 68 G HA3 -0.209 3.759 3.960 0.013 0.000 0.246 68 G C -0.105 174.759 174.900 -0.060 0.000 0.984 68 G CA 0.529 45.641 45.100 0.020 0.000 0.633 68 G HN 0.979 nan 8.290 nan 0.000 0.525 69 H N 1.147 120.217 119.070 0.000 0.000 2.504 69 H HA 0.336 4.899 4.556 0.012 0.000 0.322 69 H C 0.146 175.475 175.328 0.001 0.000 1.055 69 H CA -0.501 55.547 56.048 0.001 0.000 1.231 69 H CB 1.024 30.787 29.762 0.001 0.000 1.417 69 H HN 0.199 nan 8.280 nan 0.000 0.472 70 K N 1.932 122.376 120.400 0.074 0.000 2.270 70 K HA 0.557 4.885 4.320 0.013 0.000 0.276 70 K C -0.354 176.280 176.600 0.058 0.000 1.023 70 K CA -0.348 55.968 56.287 0.049 0.000 0.955 70 K CB 1.264 33.776 32.500 0.020 0.000 0.975 70 K HN 0.615 nan 8.250 nan 0.000 0.471 71 A N 2.994 125.840 122.820 0.043 0.000 2.594 71 A HA 0.709 5.037 4.320 0.013 0.000 0.291 71 A C -1.596 176.005 177.584 0.028 0.000 1.105 71 A CA -0.776 51.283 52.037 0.037 0.000 0.694 71 A CB 1.304 20.326 19.000 0.036 0.000 1.291 71 A HN 0.741 nan 8.150 nan 0.000 0.410 72 I N 0.041 120.627 120.570 0.027 0.000 2.647 72 I HA 0.765 4.943 4.170 0.013 0.000 0.295 72 I C 0.093 176.227 176.117 0.030 0.000 1.078 72 I CA 0.248 61.565 61.300 0.027 0.000 1.048 72 I CB 2.178 40.193 38.000 0.026 0.000 1.239 72 I HN 1.286 nan 8.210 nan 0.000 0.421 73 G N 3.451 112.273 108.800 0.035 0.000 2.340 73 G HA2 0.246 4.214 3.960 0.013 0.000 0.299 73 G HA3 0.246 4.214 3.960 0.013 0.000 0.299 73 G C -1.399 173.533 174.900 0.054 0.000 1.291 73 G CA -0.594 44.530 45.100 0.040 0.000 0.841 73 G HN 0.454 nan 8.290 nan 0.000 0.500 74 T N 0.240 114.829 114.554 0.058 0.000 2.869 74 T HA 0.527 4.885 4.350 0.013 0.000 0.295 74 T C -0.186 174.561 174.700 0.080 0.000 0.987 74 T CA 0.006 62.154 62.100 0.080 0.000 1.109 74 T CB 1.312 70.223 68.868 0.071 0.000 0.932 74 T HN 0.604 nan 8.240 nan 0.000 0.518 75 V N 4.952 124.935 119.914 0.114 0.000 2.531 75 V HA 0.437 4.565 4.120 0.013 0.000 0.301 75 V C -0.227 175.960 176.094 0.155 0.000 1.034 75 V CA -0.897 61.462 62.300 0.099 0.000 0.865 75 V CB 1.644 33.501 31.823 0.057 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 4.833 126.119 121.223 0.106 0.000 2.325 76 L HA 0.742 5.090 4.340 0.013 0.000 0.279 76 L C -0.660 176.262 176.870 0.086 0.000 1.054 76 L CA -0.806 54.099 54.840 0.109 0.000 0.804 76 L CB 1.812 43.911 42.059 0.067 0.000 1.200 76 L HN 0.332 nan 8.230 nan 0.000 0.436 77 V N 1.440 121.408 119.914 0.091 0.000 2.588 77 V HA 0.945 5.073 4.120 0.013 0.000 0.304 77 V C 0.255 176.344 176.094 -0.010 0.000 1.042 77 V CA -0.231 62.090 62.300 0.035 0.000 0.877 77 V CB 1.460 33.313 31.823 0.049 0.000 0.996 77 V HN 1.034 nan 8.190 nan 0.000 0.425 78 G N 4.805 113.594 108.800 -0.020 0.000 2.325 78 G HA2 0.402 4.370 3.960 0.013 0.000 0.295 78 G HA3 0.402 4.370 3.960 0.013 0.000 0.295 78 G C -3.090 171.799 174.900 -0.019 0.000 1.274 78 G CA -0.419 44.665 45.100 -0.027 0.000 0.857 78 G HN 0.399 nan 8.290 nan 0.000 0.499 79 P HA 0.182 nan 4.420 nan 0.000 0.228 79 P C 0.317 177.612 177.300 -0.008 0.000 1.748 79 P CA 0.331 63.425 63.100 -0.010 0.000 0.909 79 P CB -0.270 31.427 31.700 -0.004 0.000 1.882 80 T N 1.328 115.876 114.554 -0.010 0.000 2.907 80 T HA 0.231 4.589 4.350 0.013 0.000 0.298 80 T C -1.364 173.329 174.700 -0.013 0.000 1.017 80 T CA -1.654 60.439 62.100 -0.012 0.000 1.118 80 T CB 0.570 69.430 68.868 -0.012 0.000 0.948 80 T HN -0.022 nan 8.240 nan 0.000 0.531 81 P HA 0.051 nan 4.420 nan 0.000 0.220 81 P C -0.118 177.175 177.300 -0.012 0.000 1.148 81 P CA 0.608 63.701 63.100 -0.012 0.000 0.803 81 P CB -0.003 31.690 31.700 -0.013 0.000 0.782 82 V N -5.006 114.900 119.914 -0.013 0.000 2.971 82 V HA 0.514 4.641 4.120 0.013 0.000 0.309 82 V C -0.937 175.149 176.094 -0.013 0.000 1.130 82 V CA -1.413 60.880 62.300 -0.013 0.000 0.964 82 V CB 1.949 33.765 31.823 -0.012 0.000 1.029 82 V HN -0.273 nan 8.190 nan 0.000 0.427 83 N N 2.736 121.429 118.700 -0.012 0.000 2.475 83 N HA 0.498 5.246 4.740 0.013 0.000 0.267 83 N C -0.729 174.774 175.510 -0.011 0.000 1.169 83 N CA 0.286 53.329 53.050 -0.012 0.000 0.947 83 N CB 0.940 39.419 38.487 -0.012 0.000 1.061 83 N HN 0.752 nan 8.380 nan 0.000 0.466 84 I N 3.328 123.892 120.570 -0.010 0.000 2.418 84 I HA 0.279 4.457 4.170 0.013 0.000 0.287 84 I C -0.229 175.883 176.117 -0.007 0.000 1.008 84 I CA -0.740 60.553 61.300 -0.011 0.000 1.104 84 I CB 1.640 39.633 38.000 -0.013 0.000 1.264 84 I HN 0.158 nan 8.210 nan 0.000 0.438 85 I N 5.740 126.305 120.570 -0.009 0.000 2.297 85 I HA 0.337 4.515 4.170 0.013 0.000 0.291 85 I C 0.888 177.000 176.117 -0.008 0.000 1.033 85 I CA 0.089 61.385 61.300 -0.007 0.000 1.253 85 I CB 0.435 38.430 38.000 -0.008 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.782 114.580 108.800 -0.004 0.000 2.537 86 G HA2 0.372 4.340 3.960 0.013 0.000 0.297 86 G HA3 0.372 4.340 3.960 0.013 0.000 0.297 86 G C 0.896 175.793 174.900 -0.004 0.000 1.310 86 G CA -0.522 44.575 45.100 -0.005 0.000 1.027 86 G HN 0.558 nan 8.290 nan 0.000 0.505 87 R N 0.107 120.604 120.500 -0.004 0.000 2.120 87 R HA -0.132 4.216 4.340 0.013 0.000 0.234 87 R C 2.420 178.721 176.300 0.001 0.000 1.123 87 R CA 1.408 57.506 56.100 -0.003 0.000 0.975 87 R CB -0.191 30.108 30.300 -0.002 0.000 0.866 87 R HN 0.711 nan 8.270 nan 0.000 0.446 88 N N 1.309 120.013 118.700 0.006 0.000 2.205 88 N HA -0.200 4.548 4.740 0.013 0.000 0.186 88 N C 1.493 177.009 175.510 0.011 0.000 1.015 88 N CA 1.511 54.567 53.050 0.011 0.000 0.862 88 N CB -0.235 38.263 38.487 0.018 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.308 120.920 121.223 0.007 0.000 2.470 89 L HA 0.226 4.573 4.340 0.013 0.000 0.219 89 L C 2.409 179.277 176.870 -0.005 0.000 1.071 89 L CA -0.041 54.802 54.840 0.006 0.000 0.850 89 L CB -0.112 41.952 42.059 0.009 0.000 1.040 89 L HN -0.023 nan 8.230 nan 0.000 0.475 90 L N 0.176 121.393 121.223 -0.011 0.000 2.079 90 L HA -0.195 4.153 4.340 0.013 0.000 0.210 90 L C 2.843 179.698 176.870 -0.026 0.000 1.081 90 L CA 1.960 56.785 54.840 -0.025 0.000 0.752 90 L CB -1.116 40.928 42.059 -0.024 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.402 111.144 114.554 -0.014 0.000 2.759 91 T HA -0.225 4.133 4.350 0.013 0.000 0.269 91 T C 1.836 176.530 174.700 -0.009 0.000 1.042 91 T CA 0.945 63.038 62.100 -0.011 0.000 1.140 91 T CB -0.256 68.611 68.868 -0.003 0.000 0.864 91 T HN 0.254 nan 8.240 nan 0.000 0.455 92 Q N 1.280 121.079 119.800 -0.003 0.000 2.230 92 Q HA 0.136 4.483 4.340 0.013 0.000 0.202 92 Q C 2.434 178.440 176.000 0.010 0.000 0.963 92 Q CA 1.079 56.887 55.803 0.009 0.000 0.866 92 Q CB -0.430 28.319 28.738 0.017 0.000 0.931 92 Q HN 0.914 nan 8.270 nan 0.000 0.452 93 I N -4.016 116.542 120.570 -0.021 0.000 3.793 93 I HA 0.351 4.528 4.170 0.013 0.000 0.315 93 I C 0.795 176.841 176.117 -0.119 0.000 1.275 93 I CA 0.622 61.879 61.300 -0.071 0.000 1.214 93 I CB -0.056 37.852 38.000 -0.153 0.000 1.018 93 I HN 0.119 nan 8.210 nan 0.000 0.439 94 G N 1.543 110.306 108.800 -0.061 0.000 2.160 94 G HA2 -0.301 3.666 3.960 0.013 0.000 0.244 94 G HA3 -0.301 3.666 3.960 0.013 0.000 0.244 94 G C 0.194 175.054 174.900 -0.067 0.000 1.022 94 G CA 0.067 45.137 45.100 -0.050 0.000 0.741 94 G HN 0.602 nan 8.290 nan 0.000 0.508 95 C N 2.213 121.470 119.300 -0.073 0.000 2.576 95 C HA 0.787 5.254 4.460 0.013 0.000 0.401 95 C C 1.189 176.155 174.990 -0.040 0.000 1.314 95 C CA 0.715 59.692 59.018 -0.068 0.000 1.855 95 C CB -0.596 27.101 27.740 -0.071 0.000 2.537 95 C HN 1.054 nan 8.230 nan 0.000 0.578 96 T N 4.721 119.255 114.554 -0.032 0.000 2.916 96 T HA 0.613 4.971 4.350 0.013 0.000 0.292 96 T C -0.717 173.981 174.700 -0.004 0.000 1.055 96 T CA -0.824 61.266 62.100 -0.017 0.000 1.009 96 T CB 1.034 69.890 68.868 -0.020 0.000 1.118 96 T HN 0.605 nan 8.240 nan 0.000 0.497 97 L N 2.014 123.249 121.223 0.019 0.000 2.312 97 L HA 0.546 4.894 4.340 0.013 0.000 0.281 97 L C -0.349 176.567 176.870 0.076 0.000 1.070 97 L CA -0.704 54.172 54.840 0.061 0.000 0.805 97 L CB 0.805 42.928 42.059 0.108 0.000 1.174 97 L HN 0.736 nan 8.230 nan 0.000 0.434 98 N N 3.091 121.854 118.700 0.106 0.000 2.310 98 N HA 0.727 5.475 4.740 0.013 0.000 0.292 98 N C -1.186 174.431 175.510 0.179 0.000 1.049 98 N CA -0.497 52.582 53.050 0.049 0.000 0.849 98 N CB 2.017 40.502 38.487 -0.003 0.000 1.532 98 N HN 0.409 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.534 4.527 0.012 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574