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 2zeq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGMIVFVRFN SSYGFPVEVD SDTSILQLKE VVAKRQGVPA DQLRVIFAGK DATA SEQUENCE ELPNHLTVQN CDLEQQSIVH IVQRPRRR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.290 176.300 -0.016 0.000 0.000 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.008 0.000 0.000 2 G N 3.184 111.971 108.800 -0.022 0.000 3.436 2 G HA2 0.030 3.990 3.960 -0.001 0.000 0.685 2 G HA3 0.030 3.990 3.960 -0.001 0.000 0.685 2 G C -1.053 173.823 174.900 -0.040 0.000 1.039 2 G CA -0.799 44.283 45.100 -0.030 0.000 0.879 2 G HN 0.723 nan 8.290 nan 0.000 0.478 3 M N 2.628 122.196 119.600 -0.053 0.000 2.359 3 M HA 0.655 5.135 4.480 -0.001 0.000 0.322 3 M C 0.581 176.815 176.300 -0.111 0.000 1.166 3 M CA -0.740 54.517 55.300 -0.072 0.000 1.067 3 M CB 1.280 33.837 32.600 -0.072 0.000 1.523 3 M HN 0.367 nan 8.290 nan 0.000 0.467 4 I N 2.394 122.869 120.570 -0.157 0.000 2.404 4 I HA 0.512 4.682 4.170 -0.001 0.000 0.293 4 I C -0.596 175.295 176.117 -0.377 0.000 0.992 4 I CA -0.758 60.373 61.300 -0.282 0.000 1.149 4 I CB 1.725 39.508 38.000 -0.361 0.000 1.315 4 I HN 0.525 nan 8.210 nan 0.000 0.446 5 V N 3.343 123.010 119.914 -0.412 0.000 2.656 5 V HA 0.614 4.734 4.120 -0.001 0.000 0.307 5 V C -0.824 174.987 176.094 -0.471 0.000 1.051 5 V CA -0.807 61.274 62.300 -0.365 0.000 0.893 5 V CB 1.695 33.375 31.823 -0.238 0.000 0.999 5 V HN 0.390 nan 8.190 nan 0.000 0.426 6 F N 2.526 122.424 119.950 -0.086 0.000 2.385 6 F HA 0.725 5.252 4.527 -0.000 0.000 0.336 6 F C 0.323 175.989 175.800 -0.224 0.000 1.100 6 F CA -0.689 57.240 58.000 -0.117 0.000 1.116 6 F CB 1.947 40.923 39.000 -0.039 0.000 1.166 6 F HN 0.353 nan 8.300 nan 0.000 0.511 7 V N 3.669 123.382 119.914 -0.335 0.000 2.378 7 V HA 0.423 4.543 4.120 -0.001 0.000 0.288 7 V C -0.331 175.480 176.094 -0.473 0.000 1.016 7 V CA -0.887 61.105 62.300 -0.514 0.000 0.840 7 V CB 1.518 32.816 31.823 -0.876 0.000 0.994 7 V HN 0.681 nan 8.190 nan 0.000 0.431 8 R N 4.647 125.084 120.500 -0.105 0.000 2.229 8 R HA 0.550 4.890 4.340 -0.001 0.000 0.332 8 R C -1.675 174.751 176.300 0.209 0.000 0.989 8 R CA -0.429 55.677 56.100 0.009 0.000 0.842 8 R CB 0.879 31.172 30.300 -0.011 0.000 1.119 8 R HN 0.570 nan 8.270 nan 0.000 0.456 9 F N 5.275 125.263 119.950 0.064 0.000 2.553 9 F HA 0.263 4.790 4.527 -0.000 0.000 0.335 9 F C -0.186 175.661 175.800 0.078 0.000 1.148 9 F CA -0.698 57.368 58.000 0.111 0.000 0.963 9 F CB 1.026 40.104 39.000 0.130 0.000 1.217 9 F HN 0.895 nan 8.300 nan 0.000 0.441 10 N N 3.358 121.770 118.700 -0.481 0.000 2.727 10 N HA -0.243 4.497 4.740 -0.001 0.000 0.249 10 N C -1.173 174.258 175.510 -0.131 0.000 1.048 10 N CA 1.070 53.904 53.050 -0.359 0.000 0.714 10 N CB -0.442 37.750 38.487 -0.492 0.000 0.959 10 N HN 0.636 nan 8.380 nan 0.000 0.544 11 S N -2.086 113.548 115.700 -0.111 0.000 2.625 11 S HA 0.545 5.015 4.470 -0.001 0.000 0.271 11 S C 0.866 175.388 174.600 -0.130 0.000 1.161 11 S CA 0.005 58.121 58.200 -0.139 0.000 0.820 11 S CB 1.234 64.271 63.200 -0.273 0.000 1.137 11 S HN 0.342 nan 8.310 nan 0.000 0.470 12 S N 0.555 116.210 115.700 -0.076 0.000 2.528 12 S HA 0.232 4.701 4.470 -0.001 0.000 0.219 12 S C 0.219 174.854 174.600 0.059 0.000 0.985 12 S CA 0.232 58.432 58.200 -0.001 0.000 0.914 12 S CB -0.625 62.618 63.200 0.071 0.000 0.776 12 S HN 0.968 nan 8.310 nan 0.000 0.526 13 Y N -1.133 119.172 120.300 0.008 0.000 2.553 13 Y HA 0.842 5.391 4.550 -0.001 0.000 0.347 13 Y C -0.170 175.769 175.900 0.065 0.000 1.019 13 Y CA -1.511 56.594 58.100 0.008 0.000 1.032 13 Y CB 0.691 39.156 38.460 0.008 0.000 1.284 13 Y HN 0.023 nan 8.280 nan 0.000 0.466 14 G N 2.060 110.961 108.800 0.169 0.000 2.371 14 G HA2 0.497 4.456 3.960 -0.001 0.000 0.326 14 G HA3 0.497 4.456 3.960 -0.001 0.000 0.326 14 G C -1.251 173.867 174.900 0.362 0.000 1.127 14 G CA -0.893 44.280 45.100 0.121 0.000 0.885 14 G HN 0.748 nan 8.290 nan 0.000 0.477 15 F N 1.788 121.904 119.950 0.277 0.000 2.375 15 F HA 0.671 5.198 4.527 -0.001 0.000 0.333 15 F C -2.162 173.789 175.800 0.251 0.000 1.104 15 F CA -3.636 54.541 58.000 0.294 0.000 1.149 15 F CB 0.862 39.972 39.000 0.182 0.000 1.190 15 F HN 0.196 nan 8.300 nan 0.000 0.533 16 P HA 0.226 nan 4.420 nan 0.000 0.281 16 P C -1.087 176.262 177.300 0.082 0.000 1.252 16 P CA -0.234 62.887 63.100 0.035 0.000 0.778 16 P CB 1.893 33.620 31.700 0.044 0.000 0.895 17 V N 3.154 123.020 119.914 -0.080 0.000 2.531 17 V HA 0.242 4.361 4.120 -0.001 0.000 0.301 17 V C 0.266 176.305 176.094 -0.092 0.000 1.034 17 V CA -0.717 61.573 62.300 -0.016 0.000 0.865 17 V CB 1.599 33.416 31.823 -0.009 0.000 0.995 17 V HN 0.461 nan 8.190 nan 0.000 0.424 18 E N 3.866 124.035 120.200 -0.051 0.000 2.223 18 E HA 0.516 4.866 4.350 -0.001 0.000 0.282 18 E C -0.448 176.120 176.600 -0.054 0.000 1.046 18 E CA -0.019 56.344 56.400 -0.061 0.000 0.857 18 E CB 1.178 30.857 29.700 -0.035 0.000 1.055 18 E HN 0.662 nan 8.360 nan 0.000 0.409 19 V N 1.019 120.892 119.914 -0.069 0.000 3.156 19 V HA 0.804 4.924 4.120 -0.001 0.000 0.310 19 V C -0.931 175.131 176.094 -0.054 0.000 1.234 19 V CA -0.779 61.485 62.300 -0.060 0.000 1.065 19 V CB 2.080 33.856 31.823 -0.078 0.000 1.088 19 V HN 0.734 nan 8.190 nan 0.000 0.451 20 D N -1.345 119.029 120.400 -0.045 0.000 2.744 20 D HA 0.444 5.084 4.640 -0.001 0.000 0.304 20 D C 0.744 177.023 176.300 -0.036 0.000 1.179 20 D CA 0.109 54.086 54.000 -0.038 0.000 1.024 20 D CB 0.996 41.779 40.800 -0.027 0.000 1.453 20 D HN 0.361 nan 8.370 nan 0.000 0.529 21 S N -0.838 114.846 115.700 -0.028 0.000 2.420 21 S HA -0.134 4.336 4.470 -0.001 0.000 0.237 21 S C 0.596 175.185 174.600 -0.018 0.000 1.023 21 S CA 1.458 59.645 58.200 -0.023 0.000 0.991 21 S CB -0.400 62.791 63.200 -0.015 0.000 0.792 21 S HN 0.494 nan 8.310 nan 0.000 0.488 22 D N 0.841 121.231 120.400 -0.016 0.000 2.339 22 D HA 0.099 4.738 4.640 -0.001 0.000 0.217 22 D C 0.142 176.435 176.300 -0.011 0.000 1.050 22 D CA 0.316 54.310 54.000 -0.011 0.000 0.856 22 D CB -0.045 40.749 40.800 -0.009 0.000 0.922 22 D HN 0.227 nan 8.370 nan 0.000 0.518 23 T N 0.820 115.363 114.554 -0.019 0.000 2.851 23 T HA 0.293 4.642 4.350 -0.001 0.000 0.298 23 T C 0.712 175.402 174.700 -0.016 0.000 0.977 23 T CA -0.446 61.642 62.100 -0.019 0.000 1.126 23 T CB 1.126 69.974 68.868 -0.032 0.000 0.916 23 T HN 0.049 nan 8.240 nan 0.000 0.529 24 S N 3.245 118.942 115.700 -0.004 0.000 2.693 24 S HA 0.403 4.872 4.470 -0.001 0.000 0.276 24 S C 1.397 175.990 174.600 -0.011 0.000 1.192 24 S CA -0.976 57.227 58.200 0.005 0.000 0.994 24 S CB 0.570 63.790 63.200 0.034 0.000 1.012 24 S HN 0.399 nan 8.310 nan 0.000 0.550 25 I N 0.613 121.176 120.570 -0.011 0.000 2.315 25 I HA -0.058 4.112 4.170 -0.001 0.000 0.248 25 I C 2.281 178.382 176.117 -0.027 0.000 1.117 25 I CA 0.926 62.211 61.300 -0.024 0.000 1.404 25 I CB -1.590 36.397 38.000 -0.022 0.000 1.071 25 I HN 0.689 nan 8.210 nan 0.000 0.419 26 L N 1.158 122.364 121.223 -0.028 0.000 2.012 26 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 26 L C 2.514 179.373 176.870 -0.017 0.000 1.073 26 L CA 1.901 56.722 54.840 -0.031 0.000 0.748 26 L CB -0.814 41.228 42.059 -0.029 0.000 0.891 26 L HN 0.257 nan 8.230 nan 0.000 0.431 27 Q N -1.097 118.698 119.800 -0.008 0.000 2.084 27 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 27 Q C 2.215 178.208 176.000 -0.011 0.000 0.978 27 Q CA 1.725 57.523 55.803 -0.007 0.000 0.844 27 Q CB -0.389 28.346 28.738 -0.004 0.000 0.898 27 Q HN 0.476 nan 8.270 nan 0.000 0.426 28 L N 1.233 122.446 121.223 -0.017 0.000 2.046 28 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 28 L C 1.840 178.704 176.870 -0.011 0.000 1.077 28 L CA 1.855 56.684 54.840 -0.018 0.000 0.747 28 L CB -0.260 41.776 42.059 -0.039 0.000 0.896 28 L HN -0.011 nan 8.230 nan 0.000 0.432 29 K N -0.485 119.904 120.400 -0.018 0.000 2.103 29 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 29 K C 1.934 178.517 176.600 -0.028 0.000 1.048 29 K CA 1.800 58.074 56.287 -0.022 0.000 0.930 29 K CB -0.136 32.348 32.500 -0.025 0.000 0.716 29 K HN 0.470 nan 8.250 nan 0.000 0.444 30 E N 0.183 120.370 120.200 -0.022 0.000 2.204 30 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 30 E C 1.882 178.469 176.600 -0.022 0.000 0.989 30 E CA 0.854 57.239 56.400 -0.024 0.000 0.824 30 E CB 0.092 29.782 29.700 -0.017 0.000 0.756 30 E HN 0.051 nan 8.360 nan 0.000 0.477 31 V N 0.650 120.564 119.914 -0.000 0.000 2.343 31 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 31 V C 2.203 178.306 176.094 0.015 0.000 1.051 31 V CA 1.296 63.611 62.300 0.026 0.000 1.036 31 V CB -0.205 31.673 31.823 0.091 0.000 0.654 31 V HN 0.151 nan 8.190 nan 0.000 0.451 32 V N 0.043 119.958 119.914 0.003 0.000 2.591 32 V HA -0.114 4.005 4.120 -0.001 0.000 0.249 32 V C 2.627 178.606 176.094 -0.192 0.000 1.053 32 V CA 1.538 63.781 62.300 -0.095 0.000 1.068 32 V CB -0.809 30.920 31.823 -0.157 0.000 0.689 32 V HN 0.537 nan 8.190 nan 0.000 0.462 33 A N 1.535 124.277 122.820 -0.130 0.000 1.972 33 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 33 A C 2.167 179.690 177.584 -0.101 0.000 1.169 33 A CA 2.188 54.153 52.037 -0.119 0.000 0.635 33 A CB -0.342 18.614 19.000 -0.072 0.000 0.810 33 A HN 0.699 nan 8.150 nan 0.000 0.446 34 K N -0.060 120.291 120.400 -0.082 0.000 2.228 34 K HA 0.001 4.321 4.320 -0.001 0.000 0.202 34 K C 1.913 178.462 176.600 -0.085 0.000 1.051 34 K CA 1.359 57.605 56.287 -0.068 0.000 0.960 34 K CB -0.284 32.185 32.500 -0.051 0.000 0.743 34 K HN 0.393 nan 8.250 nan 0.000 0.458 35 R N 0.251 120.682 120.500 -0.114 0.000 2.093 35 R HA 0.049 4.389 4.340 -0.001 0.000 0.224 35 R C 1.349 177.571 176.300 -0.130 0.000 1.101 35 R CA 1.028 57.047 56.100 -0.136 0.000 0.979 35 R CB 0.191 30.381 30.300 -0.184 0.000 0.877 35 R HN 0.217 nan 8.270 nan 0.000 0.441 36 Q N -0.829 118.868 119.800 -0.171 0.000 2.282 36 Q HA 0.156 4.495 4.340 -0.001 0.000 0.206 36 Q C 0.666 176.616 176.000 -0.084 0.000 0.878 36 Q CA 0.703 56.417 55.803 -0.148 0.000 0.944 36 Q CB 1.483 30.032 28.738 -0.315 0.000 1.100 36 Q HN 0.584 nan 8.270 nan 0.000 0.509 37 G N 1.196 109.948 108.800 -0.079 0.000 2.225 37 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.267 37 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.267 37 G C 0.029 174.906 174.900 -0.039 0.000 1.024 37 G CA 0.470 45.541 45.100 -0.048 0.000 0.784 37 G HN 0.218 nan 8.290 nan 0.000 0.507 38 V N 0.612 120.490 119.914 -0.059 0.000 2.581 38 V HA 0.544 4.664 4.120 -0.001 0.000 0.303 38 V C -1.802 174.267 176.094 -0.041 0.000 1.041 38 V CA -1.869 60.409 62.300 -0.037 0.000 0.907 38 V CB 2.142 33.947 31.823 -0.029 0.000 0.994 38 V HN 0.095 nan 8.190 nan 0.000 0.442 39 P HA 0.139 nan 4.420 nan 0.000 0.268 39 P C 0.460 177.745 177.300 -0.024 0.000 1.205 39 P CA -0.008 63.079 63.100 -0.021 0.000 0.771 39 P CB 0.769 32.463 31.700 -0.011 0.000 0.858 40 A N 3.365 126.168 122.820 -0.028 0.000 2.019 40 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 40 A C 1.517 179.088 177.584 -0.022 0.000 1.164 40 A CA 2.010 54.029 52.037 -0.029 0.000 0.644 40 A CB -1.291 17.692 19.000 -0.029 0.000 0.805 40 A HN 0.667 nan 8.150 nan 0.000 0.449 41 D N -0.890 119.499 120.400 -0.018 0.000 2.371 41 D HA -0.115 4.525 4.640 -0.001 0.000 0.221 41 D C 1.361 177.657 176.300 -0.008 0.000 0.986 41 D CA 0.871 54.862 54.000 -0.016 0.000 0.899 41 D CB -0.340 40.452 40.800 -0.013 0.000 0.902 41 D HN 0.572 nan 8.370 nan 0.000 0.530 42 Q N -0.169 119.630 119.800 -0.001 0.000 2.189 42 Q HA 0.333 4.673 4.340 -0.001 0.000 0.221 42 Q C -0.313 175.703 176.000 0.025 0.000 0.848 42 Q CA -0.129 55.681 55.803 0.012 0.000 1.007 42 Q CB 0.778 29.527 28.738 0.018 0.000 1.116 42 Q HN 0.344 nan 8.270 nan 0.000 0.481 43 L N 0.635 121.866 121.223 0.013 0.000 2.341 43 L HA 0.644 4.983 4.340 -0.001 0.000 0.267 43 L C -0.328 176.548 176.870 0.009 0.000 1.009 43 L CA -1.091 53.766 54.840 0.029 0.000 0.819 43 L CB 1.643 43.709 42.059 0.013 0.000 1.323 43 L HN -0.033 nan 8.230 nan 0.000 0.425 44 R N 1.323 121.830 120.500 0.012 0.000 2.725 44 R HA 0.646 4.985 4.340 -0.001 0.000 0.277 44 R C -1.397 174.900 176.300 -0.004 0.000 0.987 44 R CA -0.850 55.247 56.100 -0.006 0.000 0.901 44 R CB 2.474 32.764 30.300 -0.018 0.000 1.207 44 R HN 0.269 nan 8.270 nan 0.000 0.463 45 V N 3.884 123.801 119.914 0.005 0.000 2.384 45 V HA 0.509 4.628 4.120 -0.001 0.000 0.287 45 V C 0.165 176.293 176.094 0.057 0.000 1.020 45 V CA -0.614 61.702 62.300 0.027 0.000 0.850 45 V CB 1.625 33.462 31.823 0.023 0.000 0.987 45 V HN 0.529 nan 8.190 nan 0.000 0.436 46 I N 5.730 126.349 120.570 0.082 0.000 2.406 46 I HA 0.516 4.685 4.170 -0.001 0.000 0.290 46 I C -1.090 175.169 176.117 0.237 0.000 0.999 46 I CA -0.449 60.923 61.300 0.120 0.000 1.124 46 I CB 1.666 39.711 38.000 0.075 0.000 1.289 46 I HN 0.555 nan 8.210 nan 0.000 0.441 47 F N 6.317 126.288 119.950 0.036 0.000 2.562 47 F HA 0.642 5.169 4.527 -0.000 0.000 0.319 47 F C 0.450 176.268 175.800 0.030 0.000 1.154 47 F CA -0.963 57.060 58.000 0.037 0.000 0.931 47 F CB 1.638 40.655 39.000 0.028 0.000 1.198 47 F HN 0.666 nan 8.300 nan 0.000 0.444 48 A N 3.990 126.428 122.820 -0.637 0.000 2.640 48 A HA 0.176 4.495 4.320 -0.001 0.000 0.300 48 A C 1.617 178.999 177.584 -0.338 0.000 1.499 48 A CA 1.554 53.196 52.037 -0.659 0.000 0.759 48 A CB -2.180 16.091 19.000 -1.214 0.000 1.048 48 A HN 2.785 nan 8.150 nan 0.000 0.450 49 G N -1.754 106.945 108.800 -0.169 0.000 2.168 49 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.257 49 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.257 49 G C -0.018 174.846 174.900 -0.061 0.000 0.997 49 G CA 1.227 46.273 45.100 -0.089 0.000 0.708 49 G HN 1.296 nan 8.290 nan 0.000 0.520 50 K N 0.048 120.420 120.400 -0.048 0.000 2.471 50 K HA 0.412 4.732 4.320 -0.001 0.000 0.252 50 K C -0.448 176.183 176.600 0.050 0.000 0.938 50 K CA -0.681 55.609 56.287 0.004 0.000 0.796 50 K CB 2.000 34.510 32.500 0.017 0.000 1.161 50 K HN 0.258 nan 8.250 nan 0.000 0.425 51 E N 5.004 125.226 120.200 0.036 0.000 2.105 51 E HA 0.143 4.493 4.350 -0.001 0.000 0.285 51 E C -0.895 175.731 176.600 0.044 0.000 1.055 51 E CA -0.477 55.947 56.400 0.039 0.000 0.843 51 E CB 0.498 30.207 29.700 0.016 0.000 1.067 51 E HN 0.411 nan 8.360 nan 0.000 0.398 52 L N 7.563 128.822 121.223 0.060 0.000 2.281 52 L HA 0.373 4.713 4.340 -0.001 0.000 0.285 52 L C -1.798 175.082 176.870 0.016 0.000 1.074 52 L CA -2.091 52.780 54.840 0.053 0.000 0.817 52 L CB 0.550 42.656 42.059 0.078 0.000 1.168 52 L HN 0.488 nan 8.230 nan 0.000 0.434 53 P HA 0.079 nan 4.420 nan 0.000 0.271 53 P C 0.032 177.295 177.300 -0.062 0.000 1.218 53 P CA -0.209 62.873 63.100 -0.030 0.000 0.780 53 P CB 0.885 32.577 31.700 -0.014 0.000 0.901 54 N N 0.887 119.501 118.700 -0.143 0.000 2.089 54 N HA -0.260 4.480 4.740 -0.001 0.000 0.198 54 N C 1.360 176.782 175.510 -0.147 0.000 1.017 54 N CA 1.334 54.263 53.050 -0.202 0.000 0.880 54 N CB -0.327 37.928 38.487 -0.388 0.000 1.042 54 N HN 0.598 nan 8.380 nan 0.000 0.446 55 H N 0.135 119.206 119.070 0.002 0.000 2.547 55 H HA 0.134 4.689 4.556 -0.001 0.000 0.272 55 H C 0.543 175.871 175.328 0.000 0.000 0.989 55 H CA 0.307 56.355 56.048 0.001 0.000 1.214 55 H CB -0.159 29.604 29.762 0.002 0.000 1.389 55 H HN 0.209 nan 8.280 nan 0.000 0.577 56 L N 1.893 123.173 121.223 0.095 0.000 2.439 56 L HA 0.081 4.420 4.340 -0.001 0.000 0.269 56 L C 1.064 177.956 176.870 0.037 0.000 1.179 56 L CA -0.062 54.814 54.840 0.061 0.000 0.828 56 L CB 0.798 42.885 42.059 0.045 0.000 1.106 56 L HN 0.173 nan 8.230 nan 0.000 0.467 57 T N -1.450 113.119 114.554 0.025 0.000 2.948 57 T HA 0.328 4.677 4.350 -0.001 0.000 0.285 57 T C 1.118 175.811 174.700 -0.011 0.000 1.019 57 T CA -0.927 61.176 62.100 0.005 0.000 1.013 57 T CB 1.644 70.515 68.868 0.006 0.000 1.117 57 T HN 0.192 nan 8.240 nan 0.000 0.533 58 V N 1.837 121.733 119.914 -0.030 0.000 2.332 58 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 58 V C 2.901 178.979 176.094 -0.027 0.000 1.055 58 V CA 2.418 64.689 62.300 -0.049 0.000 1.038 58 V CB -1.203 30.582 31.823 -0.063 0.000 0.651 58 V HN 1.021 nan 8.190 nan 0.000 0.450 59 Q N -0.353 119.439 119.800 -0.014 0.000 2.435 59 Q HA -0.039 4.300 4.340 -0.001 0.000 0.207 59 Q C 1.144 177.148 176.000 0.007 0.000 0.956 59 Q CA 1.072 56.873 55.803 -0.004 0.000 0.917 59 Q CB -0.228 28.508 28.738 -0.003 0.000 0.997 59 Q HN 0.565 nan 8.270 nan 0.000 0.497 60 N N 0.690 119.396 118.700 0.010 0.000 2.251 60 N HA 0.155 4.895 4.740 -0.001 0.000 0.217 60 N C -0.357 175.173 175.510 0.033 0.000 1.124 60 N CA 0.467 53.530 53.050 0.021 0.000 0.843 60 N CB 0.976 39.477 38.487 0.022 0.000 1.024 60 N HN 0.452 nan 8.380 nan 0.000 0.501 61 C N -2.426 116.896 119.300 0.036 0.000 3.336 61 C HA 0.415 4.875 4.460 -0.001 0.000 0.339 61 C C 0.308 175.353 174.990 0.092 0.000 1.468 61 C CA -0.767 58.292 59.018 0.069 0.000 1.287 61 C CB 1.053 28.838 27.740 0.074 0.000 1.682 61 C HN -0.019 nan 8.230 nan 0.000 0.451 62 D N 0.925 121.438 120.400 0.187 0.000 2.338 62 D HA 0.197 4.837 4.640 -0.001 0.000 0.239 62 D C 0.538 176.999 176.300 0.268 0.000 1.095 62 D CA 0.423 54.577 54.000 0.257 0.000 0.888 62 D CB -0.273 40.707 40.800 0.300 0.000 0.899 62 D HN 0.483 nan 8.370 nan 0.000 0.525 63 L N 1.432 122.640 121.223 -0.025 0.000 2.453 63 L HA 0.146 4.485 4.340 -0.001 0.000 0.272 63 L C 1.094 177.894 176.870 -0.117 0.000 1.182 63 L CA 0.291 54.919 54.840 -0.353 0.000 0.858 63 L CB 0.470 42.268 42.059 -0.434 0.000 1.120 63 L HN 0.105 nan 8.230 nan 0.000 0.474 64 E N 1.829 121.978 120.200 -0.085 0.000 2.446 64 E HA 0.298 4.648 4.350 -0.001 0.000 0.269 64 E C -1.188 175.393 176.600 -0.031 0.000 0.977 64 E CA -1.146 55.241 56.400 -0.021 0.000 0.854 64 E CB 0.809 30.535 29.700 0.043 0.000 1.545 64 E HN 0.329 nan 8.360 nan 0.000 0.448 65 Q N 0.715 120.509 119.800 -0.010 0.000 2.269 65 Q HA -0.082 4.258 4.340 -0.001 0.000 0.300 65 Q C -0.483 175.534 176.000 0.028 0.000 1.070 65 Q CA 1.526 57.321 55.803 -0.012 0.000 0.957 65 Q CB 0.066 28.808 28.738 0.005 0.000 1.131 65 Q HN 0.635 nan 8.270 nan 0.000 0.377 66 Q N 1.244 121.047 119.800 0.005 0.000 2.481 66 Q HA -0.233 4.106 4.340 -0.001 0.000 0.258 66 Q C -0.673 175.480 176.000 0.255 0.000 0.961 66 Q CA 0.770 56.662 55.803 0.148 0.000 1.121 66 Q CB -1.909 27.012 28.738 0.304 0.000 1.503 66 Q HN 0.717 nan 8.270 nan 0.000 0.544 67 S N 0.039 115.801 115.700 0.104 0.000 2.573 67 S HA 0.399 4.868 4.470 -0.001 0.000 0.277 67 S C 0.161 174.886 174.600 0.208 0.000 1.346 67 S CA -0.173 58.110 58.200 0.138 0.000 1.034 67 S CB 0.720 63.834 63.200 -0.144 0.000 0.879 67 S HN 0.353 nan 8.310 nan 0.000 0.528 68 I N 3.030 123.765 120.570 0.275 0.000 2.406 68 I HA 0.565 4.735 4.170 -0.001 0.000 0.290 68 I C -0.660 175.596 176.117 0.230 0.000 0.999 68 I CA -0.641 60.812 61.300 0.254 0.000 1.124 68 I CB 1.053 39.172 38.000 0.198 0.000 1.289 68 I HN 0.430 nan 8.210 nan 0.000 0.441 69 V N 3.924 123.919 119.914 0.135 0.000 2.815 69 V HA 0.554 4.674 4.120 -0.001 0.000 0.314 69 V C -0.755 175.444 176.094 0.175 0.000 1.064 69 V CA -0.575 61.826 62.300 0.168 0.000 0.952 69 V CB 1.611 33.465 31.823 0.052 0.000 1.020 69 V HN 0.846 nan 8.190 nan 0.000 0.439 70 H N 3.360 122.476 119.070 0.077 0.000 2.551 70 H HA 0.596 5.151 4.556 -0.001 0.000 0.321 70 H C -1.067 174.299 175.328 0.064 0.000 1.028 70 H CA -0.971 55.106 56.048 0.049 0.000 1.215 70 H CB 1.340 31.124 29.762 0.037 0.000 1.414 70 H HN 0.700 nan 8.280 nan 0.000 0.480 71 I N 7.090 127.738 120.570 0.130 0.000 2.336 71 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 71 I C 0.053 176.177 176.117 0.011 0.000 0.991 71 I CA -0.803 60.548 61.300 0.085 0.000 1.227 71 I CB 1.444 39.558 38.000 0.190 0.000 1.366 71 I HN 0.323 nan 8.210 nan 0.000 0.466 72 V N 3.066 122.916 119.914 -0.107 0.000 3.019 72 V HA 0.565 4.685 4.120 -0.001 0.000 0.317 72 V C -0.612 175.510 176.094 0.048 0.000 1.094 72 V CA -0.829 61.385 62.300 -0.145 0.000 1.000 72 V CB 1.781 33.429 31.823 -0.291 0.000 1.060 72 V HN 0.831 nan 8.190 nan 0.000 0.443 73 Q N 1.690 121.521 119.800 0.052 0.000 2.245 73 Q HA 0.633 4.973 4.340 -0.001 0.000 0.256 73 Q C -1.189 174.828 176.000 0.028 0.000 0.942 73 Q CA -0.845 55.017 55.803 0.097 0.000 0.896 73 Q CB 1.411 30.243 28.738 0.156 0.000 1.272 73 Q HN 0.779 nan 8.270 nan 0.000 0.442 74 R N 3.978 124.494 120.500 0.026 0.000 2.515 74 R HA 0.444 4.783 4.340 -0.001 0.000 0.291 74 R C -2.696 173.611 176.300 0.013 0.000 1.046 74 R CA -1.864 54.242 56.100 0.009 0.000 0.914 74 R CB 1.584 31.883 30.300 -0.001 0.000 1.191 74 R HN 0.655 nan 8.270 nan 0.000 0.435 75 P HA 0.377 nan 4.420 nan 0.000 0.276 75 P C -0.815 176.493 177.300 0.012 0.000 1.244 75 P CA -0.558 62.547 63.100 0.008 0.000 0.801 75 P CB 1.634 33.339 31.700 0.007 0.000 1.006 76 R N 1.053 121.556 120.500 0.006 0.000 2.515 76 R HA 0.253 4.592 4.340 -0.001 0.000 0.278 76 R C -0.394 175.906 176.300 -0.001 0.000 1.107 76 R CA -0.809 55.294 56.100 0.005 0.000 0.945 76 R CB 1.403 31.701 30.300 -0.003 0.000 1.219 76 R HN 0.335 nan 8.270 nan 0.000 0.434 77 R N 3.415 123.915 120.500 0.001 0.000 2.502 77 R HA 0.031 4.370 4.340 -0.001 0.000 0.292 77 R C -0.176 176.121 176.300 -0.006 0.000 0.998 77 R CA 0.349 56.449 56.100 -0.001 0.000 1.056 77 R CB 0.324 30.625 30.300 0.001 0.000 0.939 77 R HN 0.585 nan 8.270 nan 0.000 0.411 78 R N 0.000 120.496 120.500 -0.006 0.000 2.786 78 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 78 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 78 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 78 R HN 0.000 nan 8.270 nan 0.000 0.535