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 1z8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEIXGHK VIGTVLVGPT PTNVIGRNLL 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 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.727 31.700 0.044 0.000 0.726 2 Q N 1.045 120.865 119.800 0.033 0.000 2.363 2 Q HA 0.606 4.946 4.340 0.000 0.000 0.265 2 Q C -1.148 174.873 176.000 0.035 0.000 1.032 2 Q CA -0.542 55.279 55.803 0.030 0.000 0.746 2 Q CB 0.821 29.578 28.738 0.033 0.000 1.237 2 Q HN 0.388 nan 8.270 nan 0.000 0.475 3 I N 3.826 124.412 120.570 0.027 0.000 2.336 3 I HA 0.285 4.455 4.170 0.000 0.000 0.292 3 I C 0.576 176.705 176.117 0.019 0.000 0.991 3 I CA -0.654 60.664 61.300 0.030 0.000 1.227 3 I CB 1.644 39.657 38.000 0.020 0.000 1.366 3 I HN 0.637 nan 8.210 nan 0.000 0.466 4 T N 3.784 118.363 114.554 0.042 0.000 2.899 4 T HA 0.479 4.829 4.350 0.000 0.000 0.284 4 T C 0.382 175.042 174.700 -0.066 0.000 1.004 4 T CA -0.733 61.362 62.100 -0.009 0.000 1.043 4 T CB 1.326 70.260 68.868 0.109 0.000 1.013 4 T HN 0.456 nan 8.240 nan 0.000 0.518 5 L N 0.631 121.700 121.223 -0.257 0.000 2.848 5 L HA 0.319 4.659 4.340 0.000 0.000 0.240 5 L C 0.947 177.672 176.870 -0.241 0.000 1.232 5 L CA -0.582 54.119 54.840 -0.230 0.000 1.031 5 L CB -0.514 41.400 42.059 -0.241 0.000 1.338 5 L HN 0.770 nan 8.230 nan 0.000 0.509 6 W N 0.884 122.182 121.300 -0.003 0.000 2.425 6 W HA -0.055 4.605 4.660 -0.000 0.000 0.277 6 W C 1.408 177.924 176.519 -0.005 0.000 1.231 6 W CA 0.108 57.450 57.345 -0.005 0.000 1.248 6 W CB 0.185 29.644 29.460 -0.003 0.000 1.117 6 W HN 0.302 nan 8.180 nan 0.000 0.568 7 Q N -0.243 119.669 119.800 0.186 0.000 2.484 7 Q HA 0.469 4.810 4.340 0.000 0.000 0.285 7 Q C -0.358 175.674 176.000 0.053 0.000 1.097 7 Q CA -1.120 54.747 55.803 0.106 0.000 0.802 7 Q CB 1.050 29.848 28.738 0.099 0.000 1.444 7 Q HN -0.054 nan 8.270 nan 0.000 0.429 8 R N 1.449 121.969 120.500 0.033 0.000 2.537 8 R HA 0.090 4.430 4.340 0.000 0.000 0.281 8 R C -1.887 174.422 176.300 0.015 0.000 0.988 8 R CA -0.870 55.238 56.100 0.014 0.000 1.077 8 R CB -0.188 30.118 30.300 0.010 0.000 0.932 8 R HN 0.475 nan 8.270 nan 0.000 0.409 9 P HA 0.063 nan 4.420 nan 0.000 0.244 9 P C -0.654 176.650 177.300 0.007 0.000 1.769 9 P CA 0.206 63.310 63.100 0.007 0.000 1.102 9 P CB 0.150 31.847 31.700 -0.004 0.000 1.937 10 L N 3.325 124.555 121.223 0.013 0.000 2.312 10 L HA 0.517 4.857 4.340 0.000 0.000 0.281 10 L C 0.938 177.816 176.870 0.014 0.000 1.070 10 L CA -0.752 54.094 54.840 0.011 0.000 0.805 10 L CB 1.539 43.605 42.059 0.011 0.000 1.174 10 L HN 0.141 nan 8.230 nan 0.000 0.434 11 V N -0.926 118.996 119.914 0.012 0.000 3.160 11 V HA 0.599 4.719 4.120 0.000 0.000 0.310 11 V C -0.214 175.888 176.094 0.015 0.000 1.181 11 V CA -0.681 61.628 62.300 0.016 0.000 1.047 11 V CB 1.955 33.789 31.823 0.019 0.000 1.068 11 V HN 0.629 nan 8.190 nan 0.000 0.441 12 T N 3.619 118.184 114.554 0.018 0.000 2.817 12 T HA 0.703 5.053 4.350 0.000 0.000 0.293 12 T C -0.120 174.590 174.700 0.017 0.000 0.964 12 T CA 0.135 62.244 62.100 0.015 0.000 1.085 12 T CB 0.471 69.348 68.868 0.015 0.000 0.921 12 T HN 1.028 nan 8.240 nan 0.000 0.502 13 I N 0.020 120.596 120.570 0.011 0.000 2.582 13 I HA 0.707 4.877 4.170 0.000 0.000 0.292 13 I C -0.763 175.357 176.117 0.006 0.000 1.066 13 I CA -1.089 60.218 61.300 0.011 0.000 1.053 13 I CB 2.044 40.048 38.000 0.007 0.000 1.241 13 I HN 0.352 nan 8.210 nan 0.000 0.421 14 K N 7.121 127.525 120.400 0.007 0.000 2.274 14 K HA 0.698 5.018 4.320 0.000 0.000 0.262 14 K C -1.599 175.000 176.600 -0.002 0.000 0.961 14 K CA -0.791 55.497 56.287 0.002 0.000 0.833 14 K CB 1.988 34.491 32.500 0.004 0.000 1.102 14 K HN 0.866 nan 8.250 nan 0.000 0.436 15 I N 2.881 123.445 120.570 -0.010 0.000 2.571 15 I HA 0.326 4.496 4.170 0.000 0.000 0.286 15 I C -0.086 176.016 176.117 -0.025 0.000 1.134 15 I CA 0.099 61.389 61.300 -0.017 0.000 1.052 15 I CB 1.399 39.386 38.000 -0.023 0.000 1.237 15 I HN 0.867 nan 8.210 nan 0.000 0.435 16 G N 4.802 113.589 108.800 -0.021 0.000 2.272 16 G HA2 -0.053 3.907 3.960 0.000 0.000 0.280 16 G HA3 -0.053 3.907 3.960 0.000 0.000 0.280 16 G C 1.043 175.932 174.900 -0.018 0.000 1.067 16 G CA 0.459 45.545 45.100 -0.023 0.000 0.902 16 G HN 2.102 nan 8.290 nan 0.000 0.500 17 G N -1.503 107.290 108.800 -0.012 0.000 2.412 17 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 17 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 17 G C 0.548 175.442 174.900 -0.010 0.000 1.038 17 G CA 1.304 46.399 45.100 -0.009 0.000 0.628 17 G HN 1.465 nan 8.290 nan 0.000 0.531 18 Q N 0.321 120.112 119.800 -0.015 0.000 2.286 18 Q HA 0.678 5.018 4.340 0.000 0.000 0.257 18 Q C 0.180 176.172 176.000 -0.012 0.000 0.941 18 Q CA -0.244 55.550 55.803 -0.015 0.000 0.912 18 Q CB 1.637 30.362 28.738 -0.022 0.000 1.192 18 Q HN 0.416 nan 8.270 nan 0.000 0.410 19 L N 2.933 124.151 121.223 -0.009 0.000 2.307 19 L HA 0.464 4.804 4.340 0.000 0.000 0.282 19 L C -0.102 176.764 176.870 -0.007 0.000 1.051 19 L CA -0.125 54.711 54.840 -0.005 0.000 0.804 19 L CB 0.893 42.950 42.059 -0.003 0.000 1.197 19 L HN 0.635 nan 8.230 nan 0.000 0.431 20 K N 2.335 122.732 120.400 -0.005 0.000 2.466 20 K HA 0.538 4.859 4.320 0.000 0.000 0.277 20 K C -1.472 175.127 176.600 -0.002 0.000 1.039 20 K CA -0.976 55.308 56.287 -0.006 0.000 0.904 20 K CB 2.106 34.599 32.500 -0.011 0.000 1.506 20 K HN 0.394 nan 8.250 nan 0.000 0.441 21 E N 0.068 120.267 120.200 -0.002 0.000 2.238 21 E HA 0.674 5.024 4.350 0.000 0.000 0.267 21 E C -1.515 175.085 176.600 -0.000 0.000 0.887 21 E CA -0.903 55.498 56.400 0.001 0.000 0.769 21 E CB 2.208 31.909 29.700 0.002 0.000 1.187 21 E HN 0.568 nan 8.360 nan 0.000 0.416 22 A N 2.179 125.000 122.820 0.002 0.000 2.539 22 A HA 0.553 4.873 4.320 0.000 0.000 0.296 22 A C -1.729 175.855 177.584 0.000 0.000 1.073 22 A CA -0.715 51.322 52.037 -0.000 0.000 0.700 22 A CB 1.173 20.172 19.000 -0.001 0.000 1.296 22 A HN 0.483 nan 8.150 nan 0.000 0.405 23 L N 1.507 122.729 121.223 -0.002 0.000 2.290 23 L HA 0.481 4.821 4.340 0.000 0.000 0.284 23 L C -0.556 176.311 176.870 -0.005 0.000 1.078 23 L CA -0.154 54.684 54.840 -0.003 0.000 0.815 23 L CB 0.485 42.541 42.059 -0.005 0.000 1.162 23 L HN 0.579 nan 8.230 nan 0.000 0.435 24 L N 5.233 126.452 121.223 -0.006 0.000 2.407 24 L HA 0.208 4.548 4.340 0.000 0.000 0.282 24 L C -0.322 176.540 176.870 -0.012 0.000 1.110 24 L CA 0.051 54.886 54.840 -0.010 0.000 0.863 24 L CB 0.107 42.159 42.059 -0.011 0.000 1.207 24 L HN 0.595 nan 8.230 nan 0.000 0.454 25 D N 2.146 122.540 120.400 -0.011 0.000 2.461 25 D HA 0.100 4.740 4.640 0.000 0.000 0.240 25 D C 1.177 177.471 176.300 -0.011 0.000 1.094 25 D CA -0.319 53.674 54.000 -0.012 0.000 0.868 25 D CB 1.498 42.291 40.800 -0.011 0.000 1.062 25 D HN 0.564 nan 8.370 nan 0.000 0.530 26 T N -0.329 114.218 114.554 -0.012 0.000 3.085 26 T HA 0.065 4.415 4.350 0.000 0.000 0.263 26 T C 1.611 176.307 174.700 -0.007 0.000 1.127 26 T CA 0.530 62.625 62.100 -0.008 0.000 1.103 26 T CB 0.195 69.060 68.868 -0.005 0.000 0.921 26 T HN 0.274 nan 8.240 nan 0.000 0.510 27 G N 0.555 109.347 108.800 -0.012 0.000 2.939 27 G HA2 0.512 4.472 3.960 0.000 0.000 0.210 27 G HA3 0.512 4.472 3.960 0.000 0.000 0.210 27 G C 0.458 175.352 174.900 -0.009 0.000 1.160 27 G CA 0.037 45.130 45.100 -0.013 0.000 0.770 27 G HN 0.794 nan 8.290 nan 0.000 0.543 28 A N 0.406 123.222 122.820 -0.006 0.000 2.276 28 A HA 0.539 4.859 4.320 0.000 0.000 0.316 28 A C 0.649 178.235 177.584 0.004 0.000 1.229 28 A CA -0.484 51.552 52.037 -0.002 0.000 0.851 28 A CB 0.901 19.900 19.000 -0.002 0.000 1.165 28 A HN 0.038 nan 8.150 nan 0.000 0.513 29 D N 0.893 121.298 120.400 0.009 0.000 2.149 29 D HA -0.041 4.599 4.640 0.000 0.000 0.201 29 D C -0.007 176.302 176.300 0.016 0.000 0.972 29 D CA 1.455 55.463 54.000 0.013 0.000 0.835 29 D CB 0.266 41.078 40.800 0.019 0.000 0.966 29 D HN 0.650 nan 8.370 nan 0.000 0.476 30 D N -0.361 120.051 120.400 0.019 0.000 2.414 30 D HA 0.239 4.879 4.640 0.000 0.000 0.241 30 D C -0.325 175.987 176.300 0.020 0.000 1.008 30 D CA -0.332 53.682 54.000 0.024 0.000 1.001 30 D CB 1.509 42.329 40.800 0.033 0.000 1.277 30 D HN -0.276 nan 8.370 nan 0.000 0.538 31 T N 0.655 115.224 114.554 0.024 0.000 2.744 31 T HA 0.408 4.758 4.350 0.000 0.000 0.291 31 T C -0.148 174.567 174.700 0.026 0.000 0.957 31 T CA -0.460 61.653 62.100 0.021 0.000 1.002 31 T CB 0.760 69.641 68.868 0.021 0.000 0.919 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.904 125.829 119.914 0.018 0.000 2.487 32 V HA 0.563 4.683 4.120 0.000 0.000 0.298 32 V C -0.294 175.805 176.094 0.008 0.000 1.028 32 V CA -0.829 61.482 62.300 0.019 0.000 0.860 32 V CB 1.391 33.224 31.823 0.016 0.000 0.991 32 V HN 0.720 nan 8.190 nan 0.000 0.427 33 L N 3.370 124.597 121.223 0.007 0.000 2.323 33 L HA 0.627 4.967 4.340 0.000 0.000 0.265 33 L C 0.442 177.302 176.870 -0.017 0.000 1.012 33 L CA -0.880 53.955 54.840 -0.009 0.000 0.820 33 L CB 2.242 44.289 42.059 -0.019 0.000 1.334 33 L HN 0.800 nan 8.230 nan 0.000 0.427 34 E N 0.012 120.197 120.200 -0.024 0.000 2.410 34 E HA 0.063 4.414 4.350 0.000 0.000 0.255 34 E C -0.529 176.043 176.600 -0.047 0.000 1.194 34 E CA -0.730 55.651 56.400 -0.030 0.000 0.955 34 E CB 0.563 30.246 29.700 -0.028 0.000 0.988 34 E HN 0.404 nan 8.360 nan 0.000 0.461 35 E N 0.637 120.805 120.200 -0.053 0.000 2.558 35 E HA -0.118 4.232 4.350 0.000 0.000 0.255 35 E C -0.135 176.412 176.600 -0.088 0.000 0.968 35 E CA 0.489 56.843 56.400 -0.076 0.000 0.939 35 E CB 0.443 30.102 29.700 -0.069 0.000 0.921 35 E HN 0.541 nan 8.360 nan 0.000 0.477 36 M N 2.138 121.658 119.600 -0.133 0.000 2.313 36 M HA 0.116 4.596 4.480 0.000 0.000 0.273 36 M C 0.047 176.257 176.300 -0.149 0.000 1.049 36 M CA 0.002 55.221 55.300 -0.135 0.000 1.004 36 M CB -0.633 31.871 32.600 -0.160 0.000 1.461 36 M HN 0.493 nan 8.290 nan 0.000 0.514 37 S N 2.146 117.754 115.700 -0.153 0.000 3.447 37 S HA -0.139 4.331 4.470 0.000 0.000 0.371 37 S C 0.134 174.650 174.600 -0.141 0.000 0.951 37 S CA 0.281 58.411 58.200 -0.118 0.000 1.269 37 S CB -1.761 61.401 63.200 -0.063 0.000 0.919 37 S HN 0.451 nan 8.310 nan 0.000 0.516 38 L N 1.194 122.243 121.223 -0.289 0.000 2.371 38 L HA 0.405 4.745 4.340 0.000 0.000 0.272 38 L C -1.490 175.338 176.870 -0.070 0.000 1.124 38 L CA -1.907 52.753 54.840 -0.301 0.000 0.816 38 L CB 0.116 41.752 42.059 -0.704 0.000 1.129 38 L HN 0.103 nan 8.230 nan 0.000 0.448 39 P HA 0.472 nan 4.420 nan 0.000 0.276 39 P C -0.058 177.381 177.300 0.232 0.000 1.261 39 P CA -0.030 63.144 63.100 0.122 0.000 0.800 39 P CB 0.936 32.680 31.700 0.072 0.000 1.066 40 G N 0.072 109.008 108.800 0.227 0.000 2.661 40 G HA2 0.042 4.002 3.960 0.000 0.000 0.685 40 G HA3 0.042 4.002 3.960 0.000 0.000 0.685 40 G C -0.847 174.210 174.900 0.262 0.000 1.298 40 G CA -0.684 44.549 45.100 0.222 0.000 0.855 40 G HN 0.794 nan 8.290 nan 0.000 0.560 41 R N -0.343 120.198 120.500 0.069 0.000 2.577 41 R HA 0.843 5.183 4.340 0.000 0.000 0.269 41 R C 0.498 176.659 176.300 -0.232 0.000 1.084 41 R CA -0.042 55.941 56.100 -0.194 0.000 1.163 41 R CB 0.555 30.714 30.300 -0.235 0.000 1.100 41 R HN 1.290 nan 8.270 nan 0.000 0.547 42 W N -1.817 119.301 121.300 -0.304 0.000 3.042 42 W HA 0.568 5.228 4.660 0.000 0.000 0.342 42 W C -1.316 175.040 176.519 -0.271 0.000 1.240 42 W CA -1.093 55.946 57.345 -0.510 0.000 1.166 42 W CB 1.100 29.954 29.460 -1.010 0.000 1.469 42 W HN 0.636 nan 8.180 nan 0.000 0.579 43 K N 2.920 123.353 120.400 0.054 0.000 2.426 43 K HA 0.439 4.759 4.320 0.000 0.000 0.254 43 K C -2.498 174.212 176.600 0.182 0.000 0.936 43 K CA -1.639 54.675 56.287 0.045 0.000 0.801 43 K CB 2.698 35.189 32.500 -0.015 0.000 1.139 43 K HN -0.009 nan 8.250 nan 0.000 0.424 44 P HA 0.126 nan 4.420 nan 0.000 0.274 44 P C -1.517 175.839 177.300 0.094 0.000 1.231 44 P CA -0.118 63.097 63.100 0.192 0.000 0.790 44 P CB 0.943 32.772 31.700 0.214 0.000 0.951 45 K N 0.139 120.583 120.400 0.073 0.000 2.617 45 K HA 0.603 4.923 4.320 0.000 0.000 0.293 45 K C -1.141 175.489 176.600 0.051 0.000 1.034 45 K CA -1.015 55.302 56.287 0.051 0.000 0.884 45 K CB 0.916 33.445 32.500 0.048 0.000 1.541 45 K HN 0.160 nan 8.250 nan 0.000 0.409 46 M N 2.184 121.812 119.600 0.047 0.000 2.456 46 M HA 0.540 5.020 4.480 0.000 0.000 0.324 46 M C -0.325 176.039 176.300 0.108 0.000 1.124 46 M CA -0.728 54.614 55.300 0.070 0.000 0.959 46 M CB 1.106 33.723 32.600 0.028 0.000 1.692 46 M HN 0.792 nan 8.290 nan 0.000 0.444 47 I N -1.123 119.539 120.570 0.153 0.000 2.934 47 I HA 1.055 5.225 4.170 0.000 0.000 0.306 47 I C -0.328 175.919 176.117 0.218 0.000 1.110 47 I CA -0.862 60.532 61.300 0.157 0.000 1.019 47 I CB 2.577 40.629 38.000 0.086 0.000 1.227 47 I HN 0.649 nan 8.210 nan 0.000 0.434 48 G N 0.774 109.664 108.800 0.150 0.000 2.569 48 G HA2 0.801 4.762 3.960 0.000 0.000 0.300 48 G HA3 0.801 4.762 3.960 0.000 0.000 0.300 48 G C -0.897 173.926 174.900 -0.129 0.000 1.269 48 G CA -0.494 44.557 45.100 -0.082 0.000 0.959 48 G HN 1.105 nan 8.290 nan 0.000 0.478 49 G N -0.980 107.686 108.800 -0.224 0.000 3.107 49 G HA2 0.422 4.382 3.960 0.000 0.000 0.233 49 G HA3 0.422 4.382 3.960 0.000 0.000 0.233 49 G C 0.511 175.303 174.900 -0.180 0.000 1.168 49 G CA -0.234 44.780 45.100 -0.143 0.000 0.801 49 G HN 0.555 nan 8.290 nan 0.000 0.605 50 I N 0.832 121.327 120.570 -0.125 0.000 2.286 50 I HA 0.092 4.262 4.170 0.000 0.000 0.248 50 I C 2.140 178.179 176.117 -0.130 0.000 1.115 50 I CA 2.081 63.312 61.300 -0.114 0.000 1.392 50 I CB 0.088 38.044 38.000 -0.073 0.000 1.065 50 I HN 0.453 nan 8.210 nan 0.000 0.418 51 G N -0.728 107.990 108.800 -0.137 0.000 4.044 51 G HA2 0.575 4.535 3.960 0.000 0.000 0.297 51 G HA3 0.575 4.535 3.960 0.000 0.000 0.297 51 G C 0.300 175.102 174.900 -0.162 0.000 1.101 51 G CA 0.231 45.258 45.100 -0.121 0.000 0.884 51 G HN 0.735 nan 8.290 nan 0.000 0.538 52 G N -0.340 108.268 108.800 -0.320 0.000 2.316 52 G HA2 0.221 4.181 3.960 0.000 0.000 0.349 52 G HA3 0.221 4.181 3.960 0.000 0.000 0.349 52 G C -1.098 173.419 174.900 -0.638 0.000 1.274 52 G CA -1.091 43.757 45.100 -0.421 0.000 1.018 52 G HN 0.297 nan 8.290 nan 0.000 0.486 53 F N 0.355 120.306 119.950 0.001 0.000 2.556 53 F HA 0.853 5.380 4.527 -0.000 0.000 0.327 53 F C 0.907 176.708 175.800 0.002 0.000 1.059 53 F CA -0.693 57.309 58.000 0.002 0.000 0.953 53 F CB 1.962 40.964 39.000 0.004 0.000 1.227 53 F HN 0.671 nan 8.300 nan 0.000 0.478 54 I N -1.038 119.641 120.570 0.182 0.000 2.934 54 I HA 0.598 4.768 4.170 0.000 0.000 0.306 54 I C -1.276 174.897 176.117 0.093 0.000 1.110 54 I CA -1.144 60.217 61.300 0.102 0.000 1.019 54 I CB 2.352 40.381 38.000 0.049 0.000 1.227 54 I HN 0.518 nan 8.210 nan 0.000 0.434 55 K N 3.927 124.362 120.400 0.059 0.000 2.183 55 K HA 0.703 5.023 4.320 0.000 0.000 0.274 55 K C -0.908 175.708 176.600 0.026 0.000 1.009 55 K CA -0.584 55.729 56.287 0.044 0.000 0.888 55 K CB 1.545 34.063 32.500 0.031 0.000 1.078 55 K HN 0.678 nan 8.250 nan 0.000 0.459 56 V N 0.529 120.461 119.914 0.029 0.000 3.141 56 V HA 0.630 4.750 4.120 0.000 0.000 0.312 56 V C -0.921 175.180 176.094 0.012 0.000 1.157 56 V CA -1.288 61.022 62.300 0.017 0.000 1.041 56 V CB 1.821 33.668 31.823 0.040 0.000 1.071 56 V HN 0.767 nan 8.190 nan 0.000 0.441 57 R N 1.217 121.710 120.500 -0.012 0.000 2.387 57 R HA 0.463 4.804 4.340 0.000 0.000 0.314 57 R C -0.684 175.640 176.300 0.040 0.000 0.958 57 R CA -0.453 55.621 56.100 -0.044 0.000 0.846 57 R CB 1.779 31.875 30.300 -0.339 0.000 1.147 57 R HN 0.886 nan 8.270 nan 0.000 0.447 58 Q N 3.493 123.314 119.800 0.034 0.000 2.303 58 Q HA 0.194 4.534 4.340 0.000 0.000 0.257 58 Q C -1.464 174.516 176.000 -0.035 0.000 0.941 58 Q CA -0.385 55.451 55.803 0.055 0.000 0.931 58 Q CB 0.755 29.527 28.738 0.057 0.000 1.215 58 Q HN 0.516 nan 8.270 nan 0.000 0.437 59 Y N 2.648 123.021 120.300 0.121 0.000 2.328 59 Y HA 0.298 4.848 4.550 0.000 0.000 0.337 59 Y C -0.120 175.826 175.900 0.076 0.000 0.966 59 Y CA -0.846 57.325 58.100 0.120 0.000 1.136 59 Y CB 1.376 39.898 38.460 0.103 0.000 1.170 59 Y HN 0.553 nan 8.280 nan 0.000 0.470 60 D N 2.374 122.882 120.400 0.180 0.000 2.332 60 D HA 0.176 4.816 4.640 0.000 0.000 0.252 60 D C -0.188 176.179 176.300 0.111 0.000 1.050 60 D CA -0.364 53.706 54.000 0.117 0.000 0.970 60 D CB 1.169 42.011 40.800 0.069 0.000 1.141 60 D HN 0.604 nan 8.370 nan 0.000 0.485 61 Q N -0.387 119.460 119.800 0.078 0.000 2.475 61 Q HA -0.167 4.173 4.340 0.000 0.000 0.280 61 Q C -0.419 175.619 176.000 0.064 0.000 1.234 61 Q CA 0.326 56.166 55.803 0.062 0.000 0.873 61 Q CB -0.909 27.861 28.738 0.054 0.000 1.256 61 Q HN 0.379 nan 8.270 nan 0.000 0.475 62 I N 1.393 122.003 120.570 0.068 0.000 2.396 62 I HA 0.202 4.372 4.170 0.000 0.000 0.289 62 I C -1.913 174.224 176.117 0.033 0.000 1.056 62 I CA -2.303 59.027 61.300 0.050 0.000 1.365 62 I CB 0.297 38.325 38.000 0.047 0.000 1.407 62 I HN -0.106 nan 8.210 nan 0.000 0.509 63 P HA 0.395 nan 4.420 nan 0.000 0.282 63 P C -0.449 176.860 177.300 0.015 0.000 1.274 63 P CA -0.135 62.978 63.100 0.021 0.000 0.770 63 P CB 0.885 32.596 31.700 0.018 0.000 0.867 64 I N 1.011 121.593 120.570 0.020 0.000 2.686 64 I HA 0.482 4.653 4.170 0.000 0.000 0.295 64 I C -1.079 175.053 176.117 0.026 0.000 1.114 64 I CA -1.107 60.203 61.300 0.017 0.000 1.038 64 I CB 2.604 40.612 38.000 0.014 0.000 1.238 64 I HN 0.158 nan 8.210 nan 0.000 0.420 65 E N 7.257 127.472 120.200 0.024 0.000 2.145 65 E HA 0.605 4.955 4.350 0.000 0.000 0.270 65 E C -1.460 175.165 176.600 0.043 0.000 0.906 65 E CA -0.558 55.864 56.400 0.037 0.000 0.761 65 E CB 1.439 31.155 29.700 0.026 0.000 1.116 65 E HN 0.637 nan 8.360 nan 0.000 0.408 69 H N 1.343 120.416 119.070 0.004 0.000 2.488 69 H HA 0.359 4.915 4.556 0.000 0.000 0.322 69 H C -0.434 174.897 175.328 0.005 0.000 1.078 69 H CA -0.006 56.045 56.048 0.005 0.000 1.260 69 H CB 1.572 31.337 29.762 0.005 0.000 1.425 69 H HN 0.034 nan 8.280 nan 0.000 0.471 70 K N 3.078 123.538 120.400 0.100 0.000 2.211 70 K HA 0.366 4.686 4.320 0.000 0.000 0.275 70 K C -0.195 176.444 176.600 0.066 0.000 1.024 70 K CA -0.540 55.785 56.287 0.063 0.000 0.887 70 K CB 1.503 34.023 32.500 0.033 0.000 1.084 70 K HN 0.357 nan 8.250 nan 0.000 0.463 71 V N 0.327 120.272 119.914 0.052 0.000 3.160 71 V HA 0.672 4.792 4.120 0.000 0.000 0.310 71 V C -0.777 175.336 176.094 0.033 0.000 1.181 71 V CA -1.080 61.245 62.300 0.042 0.000 1.047 71 V CB 1.815 33.659 31.823 0.036 0.000 1.068 71 V HN 0.617 nan 8.190 nan 0.000 0.441 72 I N 1.116 121.704 120.570 0.030 0.000 2.499 72 I HA 0.889 5.060 4.170 0.000 0.000 0.288 72 I C 0.326 176.462 176.117 0.032 0.000 1.048 72 I CA -0.212 61.107 61.300 0.031 0.000 1.062 72 I CB 1.779 39.797 38.000 0.030 0.000 1.238 72 I HN 1.156 nan 8.210 nan 0.000 0.426 73 G N 2.971 111.794 108.800 0.038 0.000 2.548 73 G HA2 0.418 4.378 3.960 0.000 0.000 0.301 73 G HA3 0.418 4.378 3.960 0.000 0.000 0.301 73 G C -1.384 173.550 174.900 0.056 0.000 1.349 73 G CA -0.453 44.672 45.100 0.041 0.000 0.792 73 G HN 0.335 nan 8.290 nan 0.000 0.481 74 T N 0.352 114.941 114.554 0.058 0.000 2.832 74 T HA 0.511 4.862 4.350 0.000 0.000 0.296 74 T C -0.139 174.610 174.700 0.081 0.000 0.968 74 T CA 0.006 62.154 62.100 0.079 0.000 1.107 74 T CB 1.273 70.181 68.868 0.067 0.000 0.916 74 T HN 0.450 nan 8.240 nan 0.000 0.517 75 V N 5.085 125.069 119.914 0.117 0.000 2.540 75 V HA 0.460 4.580 4.120 0.000 0.000 0.302 75 V C -0.279 175.906 176.094 0.152 0.000 1.035 75 V CA -0.873 61.488 62.300 0.103 0.000 0.873 75 V CB 1.750 33.617 31.823 0.072 0.000 0.992 75 V HN 0.709 nan 8.190 nan 0.000 0.428 76 L N 5.090 126.377 121.223 0.107 0.000 2.287 76 L HA 0.603 4.943 4.340 0.000 0.000 0.287 76 L C -0.563 176.361 176.870 0.090 0.000 1.022 76 L CA -0.682 54.225 54.840 0.111 0.000 0.814 76 L CB 1.811 43.913 42.059 0.073 0.000 1.217 76 L HN 0.336 nan 8.230 nan 0.000 0.420 77 V N 2.692 122.676 119.914 0.117 0.000 2.472 77 V HA 0.914 5.034 4.120 0.000 0.000 0.290 77 V C 0.502 176.605 176.094 0.015 0.000 1.037 77 V CA -0.044 62.289 62.300 0.054 0.000 0.908 77 V CB 1.405 33.263 31.823 0.058 0.000 0.985 77 V HN 0.998 nan 8.190 nan 0.000 0.454 78 G N 5.047 113.844 108.800 -0.005 0.000 2.341 78 G HA2 0.387 4.347 3.960 0.000 0.000 0.299 78 G HA3 0.387 4.347 3.960 0.000 0.000 0.299 78 G C -3.007 171.885 174.900 -0.013 0.000 1.274 78 G CA -0.393 44.699 45.100 -0.013 0.000 0.853 78 G HN 0.430 nan 8.290 nan 0.000 0.493 79 P HA 0.206 nan 4.420 nan 0.000 0.225 79 P C 0.005 177.302 177.300 -0.006 0.000 1.768 79 P CA 0.333 63.428 63.100 -0.008 0.000 0.943 79 P CB -0.044 31.653 31.700 -0.005 0.000 1.936 80 T N 1.149 115.698 114.554 -0.007 0.000 2.845 80 T HA 0.364 4.714 4.350 0.000 0.000 0.288 80 T C -1.399 173.295 174.700 -0.010 0.000 0.980 80 T CA -1.839 60.257 62.100 -0.008 0.000 1.071 80 T CB 0.849 69.714 68.868 -0.006 0.000 0.941 80 T HN -0.049 nan 8.240 nan 0.000 0.487 81 P HA 0.127 nan 4.420 nan 0.000 0.223 81 P C 0.144 177.438 177.300 -0.010 0.000 1.151 81 P CA 0.632 63.726 63.100 -0.011 0.000 0.787 81 P CB 0.285 31.978 31.700 -0.012 0.000 0.788 82 T N -1.407 113.141 114.554 -0.010 0.000 2.932 82 T HA 0.282 4.632 4.350 0.000 0.000 0.318 82 T C -1.210 173.485 174.700 -0.008 0.000 1.265 82 T CA -0.974 61.120 62.100 -0.009 0.000 1.036 82 T CB 0.460 69.323 68.868 -0.008 0.000 1.209 82 T HN -0.324 nan 8.240 nan 0.000 0.484 83 N N 1.868 120.564 118.700 -0.007 0.000 2.492 83 N HA 0.365 5.105 4.740 0.000 0.000 0.262 83 N C -0.761 174.747 175.510 -0.005 0.000 1.202 83 N CA -0.018 53.028 53.050 -0.006 0.000 0.926 83 N CB 1.149 39.632 38.487 -0.007 0.000 1.078 83 N HN 0.419 nan 8.380 nan 0.000 0.454 84 V N 3.414 123.327 119.914 -0.003 0.000 2.577 84 V HA 0.307 4.427 4.120 0.000 0.000 0.303 84 V C -0.252 175.843 176.094 0.000 0.000 1.042 84 V CA -0.802 61.496 62.300 -0.002 0.000 0.872 84 V CB 1.965 33.786 31.823 -0.003 0.000 0.998 84 V HN 0.425 nan 8.190 nan 0.000 0.423 85 I N 4.742 125.311 120.570 -0.001 0.000 2.291 85 I HA 0.434 4.605 4.170 0.000 0.000 0.290 85 I C 0.995 177.111 176.117 -0.002 0.000 1.050 85 I CA 0.293 61.593 61.300 -0.001 0.000 1.245 85 I CB 0.824 38.822 38.000 -0.004 0.000 1.405 85 I HN 0.690 nan 8.210 nan 0.000 0.478 86 G N 5.803 114.604 108.800 0.003 0.000 2.543 86 G HA2 0.315 4.275 3.960 0.000 0.000 0.290 86 G HA3 0.315 4.275 3.960 0.000 0.000 0.290 86 G C 0.912 175.812 174.900 0.000 0.000 1.310 86 G CA -0.526 44.575 45.100 0.002 0.000 1.025 86 G HN 0.579 nan 8.290 nan 0.000 0.502 87 R N 0.161 120.662 120.500 0.001 0.000 2.200 87 R HA -0.128 4.212 4.340 0.000 0.000 0.234 87 R C 2.302 178.603 176.300 0.001 0.000 1.127 87 R CA 1.305 57.405 56.100 -0.001 0.000 0.989 87 R CB -0.126 30.175 30.300 0.001 0.000 0.869 87 R HN 0.705 nan 8.270 nan 0.000 0.459 88 N N 1.075 119.779 118.700 0.006 0.000 2.223 88 N HA -0.176 4.564 4.740 0.000 0.000 0.185 88 N C 1.495 177.009 175.510 0.006 0.000 1.016 88 N CA 1.342 54.397 53.050 0.010 0.000 0.863 88 N CB -0.132 38.365 38.487 0.018 0.000 0.983 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.164 121.061 121.223 0.003 0.000 2.470 89 L HA 0.232 4.572 4.340 0.000 0.000 0.219 89 L C 2.372 179.230 176.870 -0.019 0.000 1.071 89 L CA -0.007 54.832 54.840 -0.002 0.000 0.850 89 L CB -0.079 41.982 42.059 0.003 0.000 1.040 89 L HN -0.012 nan 8.230 nan 0.000 0.475 90 L N 0.238 121.449 121.223 -0.021 0.000 2.083 90 L HA -0.183 4.157 4.340 0.000 0.000 0.209 90 L C 2.817 179.662 176.870 -0.042 0.000 1.083 90 L CA 1.970 56.788 54.840 -0.036 0.000 0.752 90 L CB -0.957 41.086 42.059 -0.026 0.000 0.899 90 L HN 0.444 nan 8.230 nan 0.000 0.433 91 T N -3.673 110.865 114.554 -0.026 0.000 2.821 91 T HA -0.178 4.172 4.350 0.000 0.000 0.267 91 T C 1.818 176.501 174.700 -0.027 0.000 1.046 91 T CA 0.663 62.749 62.100 -0.023 0.000 1.139 91 T CB -0.218 68.643 68.868 -0.011 0.000 0.871 91 T HN 0.234 nan 8.240 nan 0.000 0.454 92 Q N 1.445 121.231 119.800 -0.023 0.000 2.291 92 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 92 Q C 2.357 178.336 176.000 -0.036 0.000 0.976 92 Q CA 1.115 56.909 55.803 -0.014 0.000 0.875 92 Q CB -0.541 28.197 28.738 -0.000 0.000 0.927 92 Q HN 0.905 nan 8.270 nan 0.000 0.450 93 I N -4.170 116.343 120.570 -0.095 0.000 3.875 93 I HA 0.375 4.545 4.170 0.000 0.000 0.329 93 I C 0.740 176.725 176.117 -0.220 0.000 1.295 93 I CA 0.511 61.669 61.300 -0.236 0.000 1.129 93 I CB -0.094 37.667 38.000 -0.399 0.000 1.008 93 I HN 0.114 nan 8.210 nan 0.000 0.413 94 G N 1.679 110.418 108.800 -0.101 0.000 2.176 94 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 94 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 94 G C 0.219 175.078 174.900 -0.068 0.000 1.024 94 G CA 0.143 45.205 45.100 -0.063 0.000 0.755 94 G HN 0.607 nan 8.290 nan 0.000 0.507 95 C N 2.041 121.294 119.300 -0.078 0.000 2.585 95 C HA 0.774 5.234 4.460 0.000 0.000 0.406 95 C C 1.221 176.191 174.990 -0.034 0.000 1.312 95 C CA 0.707 59.688 59.018 -0.060 0.000 1.924 95 C CB -0.545 27.156 27.740 -0.065 0.000 2.578 95 C HN 1.020 nan 8.230 nan 0.000 0.580 96 T N 4.705 119.245 114.554 -0.025 0.000 2.916 96 T HA 0.610 4.960 4.350 0.000 0.000 0.292 96 T C -0.766 173.933 174.700 -0.001 0.000 1.064 96 T CA -0.827 61.264 62.100 -0.015 0.000 1.011 96 T CB 1.066 69.921 68.868 -0.022 0.000 1.152 96 T HN 0.608 nan 8.240 nan 0.000 0.510 97 L N 2.007 123.238 121.223 0.014 0.000 2.307 97 L HA 0.543 4.883 4.340 0.000 0.000 0.282 97 L C 0.045 176.942 176.870 0.046 0.000 1.051 97 L CA -0.794 54.078 54.840 0.054 0.000 0.804 97 L CB 0.992 43.109 42.059 0.097 0.000 1.197 97 L HN 0.705 nan 8.230 nan 0.000 0.431 98 N N 3.991 122.737 118.700 0.077 0.000 2.260 98 N HA 0.685 5.425 4.740 0.000 0.000 0.293 98 N C -1.251 174.341 175.510 0.135 0.000 1.058 98 N CA -0.340 52.714 53.050 0.006 0.000 0.824 98 N CB 2.938 41.416 38.487 -0.015 0.000 1.551 98 N HN 0.428 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574