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 1awp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DPAVTYYRLE EVAKRNTAEE TWMVIHGRVY DITRFLSEHP GGEELLLEQA DATA SEQUENCE GADATESFED LGHSPDAREM LKQYYIGDVH PNDLKP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.003 54.000 0.006 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 P HA 0.431 nan 4.420 nan 0.000 0.268 2 P C 0.116 177.415 177.300 -0.001 0.000 1.208 2 P CA -0.482 62.636 63.100 0.030 0.000 0.777 2 P CB 0.798 32.550 31.700 0.088 0.000 0.875 3 A N 1.231 124.043 122.820 -0.012 0.000 2.275 3 A HA 0.276 4.597 4.320 0.001 0.000 0.212 3 A C 0.443 177.984 177.584 -0.072 0.000 1.201 3 A CA 0.127 52.143 52.037 -0.034 0.000 0.843 3 A CB -0.019 18.965 19.000 -0.025 0.000 0.873 3 A HN 0.378 nan 8.150 nan 0.000 0.492 4 V N -0.122 119.719 119.914 -0.121 0.000 2.628 4 V HA 0.413 4.533 4.120 0.001 0.000 0.306 4 V C -0.089 175.752 176.094 -0.421 0.000 1.045 4 V CA -0.552 61.575 62.300 -0.287 0.000 0.905 4 V CB 1.714 33.271 31.823 -0.445 0.000 0.997 4 V HN 0.161 nan 8.190 nan 0.000 0.436 5 T N 3.746 118.019 114.554 -0.468 0.000 2.799 5 T HA 0.598 4.949 4.350 0.001 0.000 0.286 5 T C -0.942 173.336 174.700 -0.703 0.000 0.973 5 T CA 0.027 61.834 62.100 -0.490 0.000 1.035 5 T CB 0.350 68.939 68.868 -0.465 0.000 0.932 5 T HN 0.438 nan 8.240 nan 0.000 0.469 6 Y N 1.831 121.921 120.300 -0.351 0.000 2.387 6 Y HA 0.544 5.095 4.550 0.001 0.000 0.336 6 Y C -0.479 175.234 175.900 -0.312 0.000 1.067 6 Y CA -0.910 57.047 58.100 -0.238 0.000 1.114 6 Y CB 1.143 39.536 38.460 -0.112 0.000 1.208 6 Y HN 0.556 nan 8.280 nan 0.000 0.458 7 Y N 2.036 122.454 120.300 0.196 0.000 2.409 7 Y HA 0.517 5.067 4.550 0.001 0.000 0.343 7 Y C 0.002 176.020 175.900 0.197 0.000 0.973 7 Y CA -1.498 56.704 58.100 0.170 0.000 1.064 7 Y CB 1.378 39.903 38.460 0.108 0.000 1.207 7 Y HN 0.401 nan 8.280 nan 0.000 0.452 8 R N 2.840 123.529 120.500 0.315 0.000 2.531 8 R HA 0.263 4.603 4.340 0.001 0.000 0.273 8 R C 0.676 177.086 176.300 0.184 0.000 1.070 8 R CA -0.483 55.728 56.100 0.184 0.000 1.112 8 R CB 0.856 31.192 30.300 0.060 0.000 1.049 8 R HN 0.848 nan 8.270 nan 0.000 0.508 9 L N 1.130 122.431 121.223 0.130 0.000 2.275 9 L HA -0.148 4.193 4.340 0.001 0.000 0.215 9 L C 2.464 179.381 176.870 0.078 0.000 1.119 9 L CA 1.145 56.050 54.840 0.109 0.000 0.790 9 L CB -0.323 41.786 42.059 0.083 0.000 0.919 9 L HN 0.747 nan 8.230 nan 0.000 0.443 10 E N 0.303 120.539 120.200 0.061 0.000 2.110 10 E HA -0.238 4.112 4.350 0.001 0.000 0.193 10 E C 1.966 178.582 176.600 0.028 0.000 0.988 10 E CA 1.027 57.446 56.400 0.031 0.000 0.804 10 E CB 0.193 29.904 29.700 0.018 0.000 0.745 10 E HN 0.331 nan 8.360 nan 0.000 0.458 11 E N 0.218 120.461 120.200 0.071 0.000 2.072 11 E HA -0.111 4.239 4.350 0.001 0.000 0.191 11 E C 2.257 178.857 176.600 -0.001 0.000 0.985 11 E CA 0.931 57.367 56.400 0.060 0.000 0.801 11 E CB -0.067 29.758 29.700 0.209 0.000 0.750 11 E HN 0.214 nan 8.360 nan 0.000 0.452 12 V N 1.593 121.579 119.914 0.120 0.000 2.343 12 V HA -0.238 3.882 4.120 0.001 0.000 0.247 12 V C 2.466 178.568 176.094 0.013 0.000 1.051 12 V CA 1.709 64.108 62.300 0.165 0.000 1.036 12 V CB -0.934 31.013 31.823 0.206 0.000 0.654 12 V HN 0.233 nan 8.190 nan 0.000 0.451 13 A N -0.323 122.500 122.820 0.006 0.000 2.032 13 A HA -0.283 4.038 4.320 0.001 0.000 0.221 13 A C 2.271 179.809 177.584 -0.077 0.000 1.165 13 A CA 2.093 54.117 52.037 -0.022 0.000 0.645 13 A CB -0.468 18.527 19.000 -0.008 0.000 0.807 13 A HN 0.587 nan 8.150 nan 0.000 0.453 14 K N -0.968 119.352 120.400 -0.133 0.000 2.155 14 K HA -0.021 4.300 4.320 0.001 0.000 0.203 14 K C 0.455 176.905 176.600 -0.251 0.000 1.052 14 K CA 0.741 56.920 56.287 -0.180 0.000 0.948 14 K CB 0.024 32.401 32.500 -0.205 0.000 0.728 14 K HN 0.171 nan 8.250 nan 0.000 0.448 15 R N 1.900 122.175 120.500 -0.374 0.000 4.138 15 R HA 0.048 4.389 4.340 0.001 0.000 0.206 15 R C -0.269 175.911 176.300 -0.200 0.000 1.667 15 R CA 0.054 55.891 56.100 -0.439 0.000 1.481 15 R CB -0.798 28.914 30.300 -0.980 0.000 1.388 15 R HN 0.396 nan 8.270 nan 0.000 0.776 16 N N -1.470 117.151 118.700 -0.133 0.000 2.401 16 N HA 0.033 4.773 4.740 0.001 0.000 0.264 16 N C -0.561 174.918 175.510 -0.051 0.000 1.238 16 N CA -0.403 52.607 53.050 -0.066 0.000 0.889 16 N CB 0.867 39.324 38.487 -0.050 0.000 1.196 16 N HN 0.194 nan 8.380 nan 0.000 0.511 17 T N -5.226 109.293 114.554 -0.059 0.000 2.865 17 T HA 0.583 4.933 4.350 0.001 0.000 0.294 17 T C 1.016 175.699 174.700 -0.030 0.000 1.119 17 T CA -0.509 61.567 62.100 -0.041 0.000 1.007 17 T CB 1.576 70.416 68.868 -0.046 0.000 1.225 17 T HN -0.004 nan 8.240 nan 0.000 0.515 18 A N 0.421 123.229 122.820 -0.020 0.000 2.131 18 A HA -0.058 4.262 4.320 0.001 0.000 0.220 18 A C 2.027 179.607 177.584 -0.007 0.000 1.158 18 A CA 1.373 53.404 52.037 -0.010 0.000 0.665 18 A CB -0.810 18.184 19.000 -0.010 0.000 0.795 18 A HN 0.866 nan 8.150 nan 0.000 0.460 19 E N -0.045 120.144 120.200 -0.018 0.000 2.107 19 E HA -0.077 4.274 4.350 0.001 0.000 0.191 19 E C 0.534 177.126 176.600 -0.013 0.000 0.982 19 E CA 0.815 57.205 56.400 -0.016 0.000 0.809 19 E CB -0.050 29.633 29.700 -0.030 0.000 0.756 19 E HN 0.759 nan 8.360 nan 0.000 0.459 20 E N 0.690 120.868 120.200 -0.036 0.000 2.542 20 E HA 0.167 4.518 4.350 0.001 0.000 0.298 20 E C -1.494 175.074 176.600 -0.053 0.000 0.980 20 E CA -0.101 56.275 56.400 -0.039 0.000 0.792 20 E CB 1.209 30.826 29.700 -0.137 0.000 1.463 20 E HN -0.151 nan 8.360 nan 0.000 0.389 21 T N 3.245 117.844 114.554 0.076 0.000 2.770 21 T HA 0.380 4.731 4.350 0.001 0.000 0.297 21 T C -0.775 174.121 174.700 0.325 0.000 0.997 21 T CA -0.530 61.637 62.100 0.111 0.000 0.949 21 T CB 0.250 69.158 68.868 0.068 0.000 0.941 21 T HN 0.212 nan 8.240 nan 0.000 0.457 22 W N 2.891 124.157 121.300 -0.058 0.000 2.647 22 W HA 0.792 5.452 4.660 0.001 0.000 0.353 22 W C -0.026 176.467 176.519 -0.044 0.000 1.080 22 W CA -1.730 55.574 57.345 -0.068 0.000 1.208 22 W CB 1.362 30.746 29.460 -0.127 0.000 1.396 22 W HN 0.455 nan 8.180 nan 0.000 0.573 23 M N 1.419 121.127 119.600 0.180 0.000 2.465 23 M HA 0.517 4.998 4.480 0.001 0.000 0.284 23 M C -2.072 174.296 176.300 0.113 0.000 1.212 23 M CA -0.610 54.755 55.300 0.107 0.000 0.910 23 M CB 1.853 34.480 32.600 0.046 0.000 1.725 23 M HN 0.031 nan 8.290 nan 0.000 0.477 24 V N 4.998 124.961 119.914 0.082 0.000 2.435 24 V HA 0.611 4.732 4.120 0.001 0.000 0.290 24 V C -0.574 175.549 176.094 0.049 0.000 1.030 24 V CA -0.559 61.794 62.300 0.089 0.000 0.881 24 V CB 1.817 33.679 31.823 0.065 0.000 0.983 24 V HN 0.616 nan 8.190 nan 0.000 0.445 25 I N 4.658 125.294 120.570 0.110 0.000 2.500 25 I HA 0.416 4.586 4.170 0.001 0.000 0.286 25 I C -0.032 176.135 176.117 0.083 0.000 1.063 25 I CA -0.456 60.806 61.300 -0.064 0.000 1.062 25 I CB 1.503 39.294 38.000 -0.347 0.000 1.223 25 I HN 0.745 nan 8.210 nan 0.000 0.435 26 H N 4.500 123.589 119.070 0.032 0.000 2.692 26 H HA -0.185 4.371 4.556 0.001 0.000 0.316 26 H C 1.385 176.755 175.328 0.070 0.000 1.176 26 H CA 1.127 57.206 56.048 0.052 0.000 1.142 26 H CB -0.966 28.821 29.762 0.043 0.000 1.475 26 H HN 1.138 nan 8.280 nan 0.000 0.423 27 G N 0.012 108.900 108.800 0.145 0.000 2.155 27 G HA2 -0.333 3.627 3.960 0.001 0.000 0.257 27 G HA3 -0.333 3.627 3.960 0.001 0.000 0.257 27 G C 0.324 175.292 174.900 0.113 0.000 0.983 27 G CA 0.623 45.798 45.100 0.125 0.000 0.676 27 G HN 0.600 nan 8.290 nan 0.000 0.528 28 R N -0.889 119.678 120.500 0.111 0.000 2.750 28 R HA 0.606 4.947 4.340 0.001 0.000 0.281 28 R C -0.515 175.681 176.300 -0.173 0.000 0.972 28 R CA -0.853 55.248 56.100 0.002 0.000 0.912 28 R CB 2.423 32.743 30.300 0.033 0.000 1.187 28 R HN 0.079 nan 8.270 nan 0.000 0.464 29 V N 3.028 122.707 119.914 -0.392 0.000 2.439 29 V HA 0.374 4.495 4.120 0.001 0.000 0.282 29 V C -0.968 174.648 176.094 -0.797 0.000 1.039 29 V CA -0.545 61.479 62.300 -0.460 0.000 0.913 29 V CB 0.744 32.301 31.823 -0.444 0.000 0.983 29 V HN 0.571 nan 8.190 nan 0.000 0.460 30 Y N 1.596 121.726 120.300 -0.284 0.000 2.425 30 Y HA 0.462 5.012 4.550 0.001 0.000 0.344 30 Y C -0.001 175.721 175.900 -0.297 0.000 0.969 30 Y CA -1.084 56.872 58.100 -0.240 0.000 1.052 30 Y CB 1.711 40.109 38.460 -0.103 0.000 1.215 30 Y HN 0.565 nan 8.280 nan 0.000 0.451 31 D N 4.291 124.609 120.400 -0.136 0.000 2.467 31 D HA 0.169 4.809 4.640 0.001 0.000 0.220 31 D C 0.274 176.622 176.300 0.080 0.000 1.103 31 D CA -0.256 53.703 54.000 -0.069 0.000 0.886 31 D CB 0.448 41.177 40.800 -0.119 0.000 1.025 31 D HN 0.677 nan 8.370 nan 0.000 0.514 32 I N 0.585 121.170 120.570 0.026 0.000 3.858 32 I HA 0.132 4.302 4.170 0.001 0.000 0.325 32 I C 1.064 177.162 176.117 -0.033 0.000 1.403 32 I CA -0.466 60.743 61.300 -0.152 0.000 1.169 32 I CB 0.015 37.931 38.000 -0.140 0.000 1.077 32 I HN -0.043 nan 8.210 nan 0.000 0.403 33 T N 2.337 116.929 114.554 0.062 0.000 2.635 33 T HA -0.208 4.143 4.350 0.001 0.000 0.267 33 T C 1.853 176.585 174.700 0.053 0.000 1.040 33 T CA 2.423 64.565 62.100 0.070 0.000 1.156 33 T CB -0.314 68.617 68.868 0.104 0.000 0.863 33 T HN 0.595 nan 8.240 nan 0.000 0.430 34 R N 0.177 120.729 120.500 0.086 0.000 2.280 34 R HA 0.117 4.457 4.340 0.001 0.000 0.207 34 R C 1.928 178.294 176.300 0.110 0.000 1.043 34 R CA 0.713 56.879 56.100 0.110 0.000 1.006 34 R CB -0.506 29.902 30.300 0.180 0.000 0.885 34 R HN 0.389 nan 8.270 nan 0.000 0.467 35 F N 1.535 121.386 119.950 -0.165 0.000 2.743 35 F HA 0.205 4.732 4.527 0.000 0.000 0.297 35 F C 1.549 177.301 175.800 -0.080 0.000 1.131 35 F CA 0.058 57.944 58.000 -0.190 0.000 1.426 35 F CB 0.121 38.758 39.000 -0.605 0.000 1.116 35 F HN -0.141 nan 8.300 nan 0.000 0.583 36 L N 0.150 121.282 121.223 -0.150 0.000 2.051 36 L HA -0.300 4.041 4.340 0.001 0.000 0.214 36 L C 2.544 179.283 176.870 -0.219 0.000 1.076 36 L CA 1.973 56.705 54.840 -0.180 0.000 0.758 36 L CB -0.964 41.053 42.059 -0.069 0.000 0.890 36 L HN 0.344 nan 8.230 nan 0.000 0.433 37 S N -1.986 113.613 115.700 -0.167 0.000 2.562 37 S HA -0.053 4.418 4.470 0.001 0.000 0.221 37 S C 1.363 175.860 174.600 -0.171 0.000 0.975 37 S CA 0.314 58.438 58.200 -0.128 0.000 0.918 37 S CB 0.035 63.198 63.200 -0.062 0.000 0.772 37 S HN 0.465 nan 8.310 nan 0.000 0.531 38 E N 0.319 120.329 120.200 -0.317 0.000 2.498 38 E HA 0.118 4.468 4.350 0.001 0.000 0.203 38 E C 0.026 176.353 176.600 -0.456 0.000 1.013 38 E CA -0.239 55.991 56.400 -0.283 0.000 0.927 38 E CB 0.198 29.835 29.700 -0.104 0.000 1.012 38 E HN 0.627 nan 8.360 nan 0.000 0.482 39 H N 1.675 120.242 119.070 -0.838 0.000 3.017 39 H HA 0.031 4.588 4.556 0.001 0.000 0.276 39 H C -1.778 173.444 175.328 -0.175 0.000 1.062 39 H CA -1.610 54.062 56.048 -0.625 0.000 1.486 39 H CB 1.126 30.556 29.762 -0.553 0.000 1.507 39 H HN -0.041 nan 8.280 nan 0.000 0.508 40 P HA -0.138 nan 4.420 nan 0.000 0.217 40 P C 1.220 178.270 177.300 -0.417 0.000 1.148 40 P CA 1.628 64.529 63.100 -0.332 0.000 0.834 40 P CB 0.032 31.613 31.700 -0.198 0.000 0.783 41 G N -1.848 106.443 108.800 -0.849 0.000 3.181 41 G HA2 0.403 4.363 3.960 0.001 0.000 0.219 41 G HA3 0.403 4.363 3.960 0.001 0.000 0.219 41 G C 0.587 175.473 174.900 -0.023 0.000 1.182 41 G CA 0.274 45.169 45.100 -0.340 0.000 0.791 41 G HN 0.579 nan 8.290 nan 0.000 0.537 42 G N 0.485 109.269 108.800 -0.027 0.000 2.781 42 G HA2 -0.147 3.814 3.960 0.001 0.000 0.683 42 G HA3 -0.147 3.814 3.960 0.001 0.000 0.683 42 G C 0.475 175.482 174.900 0.178 0.000 1.390 42 G CA 0.125 45.264 45.100 0.064 0.000 0.850 42 G HN 0.593 nan 8.290 nan 0.000 0.557 43 E N -0.661 119.576 120.200 0.061 0.000 2.431 43 E HA 0.167 4.518 4.350 0.001 0.000 0.200 43 E C 1.609 178.221 176.600 0.020 0.000 0.995 43 E CA 0.902 57.317 56.400 0.025 0.000 0.915 43 E CB 0.158 29.846 29.700 -0.020 0.000 0.930 43 E HN 0.537 nan 8.360 nan 0.000 0.496 44 E N 1.756 121.972 120.200 0.028 0.000 2.077 44 E HA -0.107 4.243 4.350 0.001 0.000 0.193 44 E C 2.027 178.644 176.600 0.027 0.000 0.989 44 E CA 1.057 57.469 56.400 0.020 0.000 0.800 44 E CB -0.168 29.544 29.700 0.019 0.000 0.746 44 E HN 0.231 nan 8.360 nan 0.000 0.452 45 L N 0.208 121.461 121.223 0.050 0.000 2.046 45 L HA -0.190 4.150 4.340 0.001 0.000 0.208 45 L C 2.256 179.143 176.870 0.029 0.000 1.077 45 L CA 1.014 55.888 54.840 0.057 0.000 0.747 45 L CB -0.341 41.784 42.059 0.109 0.000 0.896 45 L HN 0.217 nan 8.230 nan 0.000 0.432 46 L N -0.794 120.428 121.223 -0.003 0.000 2.005 46 L HA -0.227 4.114 4.340 0.001 0.000 0.207 46 L C 2.508 179.370 176.870 -0.014 0.000 1.072 46 L CA 1.108 55.923 54.840 -0.042 0.000 0.744 46 L CB -0.513 41.488 42.059 -0.097 0.000 0.895 46 L HN 0.242 nan 8.230 nan 0.000 0.433 47 L N 0.025 121.243 121.223 -0.008 0.000 2.127 47 L HA -0.254 4.086 4.340 0.001 0.000 0.211 47 L C 2.590 179.461 176.870 0.001 0.000 1.089 47 L CA 1.392 56.229 54.840 -0.004 0.000 0.757 47 L CB -0.495 41.561 42.059 -0.005 0.000 0.899 47 L HN 0.398 nan 8.230 nan 0.000 0.434 48 E N 0.232 120.435 120.200 0.006 0.000 2.160 48 E HA -0.243 4.107 4.350 0.001 0.000 0.195 48 E C 1.560 178.166 176.600 0.010 0.000 0.991 48 E CA 1.146 57.551 56.400 0.009 0.000 0.810 48 E CB 0.154 29.863 29.700 0.015 0.000 0.742 48 E HN 0.537 nan 8.360 nan 0.000 0.466 49 Q N -0.162 119.644 119.800 0.011 0.000 2.175 49 Q HA 0.321 4.662 4.340 0.001 0.000 0.225 49 Q C -0.699 175.310 176.000 0.015 0.000 0.837 49 Q CA -0.285 55.527 55.803 0.014 0.000 1.032 49 Q CB 1.493 30.242 28.738 0.018 0.000 1.137 49 Q HN 0.188 nan 8.270 nan 0.000 0.483 50 A N -0.122 122.706 122.820 0.012 0.000 2.425 50 A HA 0.489 4.810 4.320 0.001 0.000 0.249 50 A C 1.227 178.824 177.584 0.022 0.000 1.084 50 A CA 0.823 52.873 52.037 0.022 0.000 0.781 50 A CB -0.080 18.927 19.000 0.011 0.000 1.019 50 A HN 0.540 nan 8.150 nan 0.000 0.490 51 G N -0.289 108.539 108.800 0.046 0.000 2.148 51 G HA2 0.200 4.160 3.960 0.001 0.000 0.254 51 G HA3 0.200 4.160 3.960 0.001 0.000 0.254 51 G C 0.385 175.311 174.900 0.042 0.000 0.981 51 G CA 0.845 45.966 45.100 0.036 0.000 0.670 51 G HN 2.245 nan 8.290 nan 0.000 0.528 52 A N -1.099 121.748 122.820 0.045 0.000 2.504 52 A HA 0.724 5.045 4.320 0.001 0.000 0.285 52 A C -0.904 176.703 177.584 0.037 0.000 1.261 52 A CA 0.118 52.177 52.037 0.038 0.000 0.741 52 A CB 1.167 20.182 19.000 0.025 0.000 1.327 52 A HN 0.282 nan 8.150 nan 0.000 0.441 53 D N 0.662 121.079 120.400 0.028 0.000 2.380 53 D HA 0.494 5.135 4.640 0.001 0.000 0.230 53 D C 0.393 176.693 176.300 0.001 0.000 1.154 53 D CA 0.404 54.413 54.000 0.015 0.000 0.859 53 D CB 1.197 42.007 40.800 0.017 0.000 1.045 53 D HN 0.553 nan 8.370 nan 0.000 0.495 54 A N 3.227 126.038 122.820 -0.015 0.000 2.507 54 A HA 0.125 4.445 4.320 0.001 0.000 0.270 54 A C 1.742 179.318 177.584 -0.013 0.000 1.318 54 A CA -0.224 51.810 52.037 -0.005 0.000 0.924 54 A CB -0.009 18.990 19.000 -0.001 0.000 1.061 54 A HN 0.532 nan 8.150 nan 0.000 0.516 55 T N -0.163 114.346 114.554 -0.074 0.000 2.684 55 T HA -0.184 4.167 4.350 0.001 0.000 0.267 55 T C 1.787 176.472 174.700 -0.024 0.000 1.036 55 T CA 1.745 63.753 62.100 -0.154 0.000 1.148 55 T CB -0.120 68.570 68.868 -0.298 0.000 0.863 55 T HN 0.637 nan 8.240 nan 0.000 0.436 56 E N 0.566 120.767 120.200 0.002 0.000 2.058 56 E HA -0.120 4.231 4.350 0.001 0.000 0.194 56 E C 2.549 179.198 176.600 0.083 0.000 0.997 56 E CA 1.196 57.621 56.400 0.042 0.000 0.801 56 E CB -0.072 29.648 29.700 0.033 0.000 0.746 56 E HN 0.363 nan 8.360 nan 0.000 0.450 57 S N 0.258 116.015 115.700 0.094 0.000 2.368 57 S HA -0.133 4.337 4.470 0.001 0.000 0.224 57 S C 1.552 176.270 174.600 0.196 0.000 1.029 57 S CA 0.806 59.079 58.200 0.122 0.000 0.988 57 S CB -0.374 62.892 63.200 0.111 0.000 0.838 57 S HN 0.331 nan 8.310 nan 0.000 0.462 58 F N 2.531 122.506 119.950 0.041 0.000 2.161 58 F HA -0.133 4.394 4.527 0.001 0.000 0.300 58 F C 2.241 178.166 175.800 0.209 0.000 1.089 58 F CA 1.356 59.380 58.000 0.039 0.000 1.282 58 F CB -0.012 38.885 39.000 -0.172 0.000 1.010 58 F HN 0.092 nan 8.300 nan 0.000 0.485 59 E N 0.093 120.429 120.200 0.226 0.000 2.086 59 E HA -0.119 4.232 4.350 0.001 0.000 0.190 59 E C 1.883 178.527 176.600 0.073 0.000 0.975 59 E CA 1.074 57.562 56.400 0.146 0.000 0.813 59 E CB -0.605 29.211 29.700 0.193 0.000 0.768 59 E HN 0.402 nan 8.360 nan 0.000 0.457 60 D N 1.048 121.495 120.400 0.078 0.000 2.116 60 D HA -0.138 4.502 4.640 0.001 0.000 0.193 60 D C 1.894 178.201 176.300 0.012 0.000 0.998 60 D CA 0.845 54.872 54.000 0.045 0.000 0.836 60 D CB -0.200 40.630 40.800 0.050 0.000 0.951 60 D HN 0.128 nan 8.370 nan 0.000 0.449 61 L N -0.372 120.856 121.223 0.008 0.000 2.610 61 L HA 0.158 4.498 4.340 0.001 0.000 0.232 61 L C 0.773 177.541 176.870 -0.169 0.000 1.149 61 L CA 0.116 54.915 54.840 -0.069 0.000 0.872 61 L CB -0.618 41.403 42.059 -0.064 0.000 0.992 61 L HN 0.075 nan 8.230 nan 0.000 0.447 62 G N 0.678 109.405 108.800 -0.122 0.000 2.920 62 G HA2 -0.264 3.697 3.960 0.001 0.000 0.210 62 G HA3 -0.264 3.697 3.960 0.001 0.000 0.210 62 G C -0.600 174.116 174.900 -0.307 0.000 0.806 62 G CA -0.341 44.670 45.100 -0.148 0.000 0.853 62 G HN 0.439 nan 8.290 nan 0.000 0.333 63 H N 1.126 119.990 119.070 -0.344 0.000 2.457 63 H HA 0.641 5.197 4.556 0.001 0.000 0.335 63 H C 1.051 176.269 175.328 -0.184 0.000 1.115 63 H CA 0.263 56.088 56.048 -0.372 0.000 1.219 63 H CB 1.523 30.755 29.762 -0.883 0.000 1.471 63 H HN 0.820 nan 8.280 nan 0.000 0.491 64 S N 3.165 118.856 115.700 -0.015 0.000 2.576 64 S HA 0.046 4.517 4.470 0.001 0.000 0.272 64 S C -1.605 173.028 174.600 0.055 0.000 1.352 64 S CA -0.964 57.243 58.200 0.013 0.000 1.021 64 S CB 1.004 64.210 63.200 0.010 0.000 0.887 64 S HN 0.457 nan 8.310 nan 0.000 0.542 65 P HA -0.027 nan 4.420 nan 0.000 0.222 65 P C 0.688 178.024 177.300 0.060 0.000 1.147 65 P CA 0.960 64.092 63.100 0.053 0.000 0.790 65 P CB -0.012 31.708 31.700 0.033 0.000 0.780 66 D N -0.600 119.833 120.400 0.056 0.000 2.178 66 D HA -0.073 4.567 4.640 0.001 0.000 0.202 66 D C 1.950 178.302 176.300 0.086 0.000 0.974 66 D CA 1.295 55.330 54.000 0.059 0.000 0.841 66 D CB -0.357 40.474 40.800 0.052 0.000 0.953 66 D HN 0.090 nan 8.370 nan 0.000 0.478 67 A N 1.107 123.999 122.820 0.121 0.000 1.929 67 A HA -0.135 4.185 4.320 0.001 0.000 0.216 67 A C 2.178 179.866 177.584 0.172 0.000 1.176 67 A CA 0.916 53.060 52.037 0.179 0.000 0.628 67 A CB -0.329 18.833 19.000 0.270 0.000 0.816 67 A HN 0.093 nan 8.150 nan 0.000 0.444 68 R N -0.522 120.088 120.500 0.182 0.000 2.115 68 R HA -0.057 4.283 4.340 0.001 0.000 0.230 68 R C 1.941 178.275 176.300 0.056 0.000 1.111 68 R CA 1.142 57.338 56.100 0.160 0.000 0.976 68 R CB -0.131 30.270 30.300 0.168 0.000 0.870 68 R HN 0.404 nan 8.270 nan 0.000 0.445 69 E N 0.567 120.794 120.200 0.045 0.000 2.106 69 E HA -0.146 4.204 4.350 0.001 0.000 0.192 69 E C 1.860 178.454 176.600 -0.010 0.000 0.984 69 E CA 1.061 57.468 56.400 0.012 0.000 0.806 69 E CB -0.031 29.678 29.700 0.015 0.000 0.750 69 E HN 0.306 nan 8.360 nan 0.000 0.458 70 M N 0.191 119.793 119.600 0.002 0.000 2.080 70 M HA -0.175 4.306 4.480 0.001 0.000 0.260 70 M C 2.303 178.559 176.300 -0.072 0.000 1.068 70 M CA 1.125 56.411 55.300 -0.024 0.000 1.109 70 M CB -0.168 32.440 32.600 0.014 0.000 1.342 70 M HN 0.096 nan 8.290 nan 0.000 0.405 71 L N -0.104 121.073 121.223 -0.076 0.000 2.021 71 L HA -0.339 4.002 4.340 0.001 0.000 0.215 71 L C 2.266 179.146 176.870 0.016 0.000 1.074 71 L CA 1.544 56.300 54.840 -0.140 0.000 0.760 71 L CB -0.520 41.329 42.059 -0.351 0.000 0.889 71 L HN 0.233 nan 8.230 nan 0.000 0.433 72 K N 0.037 120.443 120.400 0.010 0.000 2.144 72 K HA -0.275 4.045 4.320 0.001 0.000 0.209 72 K C 1.941 178.539 176.600 -0.003 0.000 1.047 72 K CA 1.982 58.290 56.287 0.036 0.000 0.927 72 K CB -0.284 32.194 32.500 -0.037 0.000 0.716 72 K HN 0.601 nan 8.250 nan 0.000 0.454 73 Q N -1.394 118.287 119.800 -0.198 0.000 2.472 73 Q HA -0.105 4.236 4.340 0.001 0.000 0.208 73 Q C 0.602 176.326 176.000 -0.460 0.000 0.958 73 Q CA 1.079 56.660 55.803 -0.370 0.000 0.932 73 Q CB 0.042 28.456 28.738 -0.541 0.000 1.007 73 Q HN 0.385 nan 8.270 nan 0.000 0.508 74 Y N -0.916 119.450 120.300 0.111 0.000 2.467 74 Y HA 0.182 4.732 4.550 0.001 0.000 0.250 74 Y C 0.015 175.999 175.900 0.141 0.000 1.155 74 Y CA -1.488 56.676 58.100 0.107 0.000 1.249 74 Y CB 0.044 38.541 38.460 0.061 0.000 1.146 74 Y HN 0.147 nan 8.280 nan 0.000 0.524 75 Y N 2.827 123.209 120.300 0.137 0.000 2.632 75 Y HA 0.119 4.669 4.550 0.001 0.000 0.329 75 Y C 1.160 176.916 175.900 -0.239 0.000 1.174 75 Y CA -0.296 57.673 58.100 -0.219 0.000 1.469 75 Y CB 0.464 38.808 38.460 -0.193 0.000 1.242 75 Y HN 0.249 nan 8.280 nan 0.000 0.540 76 I N 2.478 122.438 120.570 -1.017 0.000 4.403 76 I HA 0.707 4.878 4.170 0.001 0.000 0.331 76 I C 0.634 176.239 176.117 -0.853 0.000 1.327 76 I CA 0.333 61.166 61.300 -0.779 0.000 1.175 76 I CB 0.617 38.239 38.000 -0.630 0.000 1.165 76 I HN 0.728 nan 8.210 nan 0.000 0.413 77 G N 0.345 108.333 108.800 -1.353 0.000 2.315 77 G HA2 0.276 4.236 3.960 0.001 0.000 0.294 77 G HA3 0.276 4.236 3.960 0.001 0.000 0.294 77 G C -2.391 172.236 174.900 -0.456 0.000 1.300 77 G CA -0.573 44.074 45.100 -0.756 0.000 0.843 77 G HN 0.011 nan 8.290 nan 0.000 0.527 78 D N -0.743 119.513 120.400 -0.240 0.000 2.299 78 D HA 0.574 5.214 4.640 0.001 0.000 0.243 78 D C 0.390 176.754 176.300 0.107 0.000 0.982 78 D CA -0.317 53.653 54.000 -0.050 0.000 0.924 78 D CB 2.109 42.860 40.800 -0.081 0.000 1.238 78 D HN 0.270 nan 8.370 nan 0.000 0.484 79 V N 2.092 122.105 119.914 0.165 0.000 2.655 79 V HA -0.026 4.094 4.120 0.001 0.000 0.300 79 V C 0.834 177.109 176.094 0.302 0.000 1.044 79 V CA -0.072 62.360 62.300 0.220 0.000 1.095 79 V CB 0.548 32.467 31.823 0.160 0.000 0.952 79 V HN 0.524 nan 8.190 nan 0.000 0.485 80 H N 7.281 126.478 119.070 0.212 0.000 2.928 80 H HA 0.041 4.597 4.556 0.001 0.000 0.338 80 H C -1.681 173.659 175.328 0.020 0.000 1.047 80 H CA -1.240 54.875 56.048 0.112 0.000 1.435 80 H CB 1.582 31.384 29.762 0.067 0.000 1.428 80 H HN 0.393 nan 8.280 nan 0.000 0.590 81 P HA -0.161 nan 4.420 nan 0.000 0.217 81 P C 0.814 178.149 177.300 0.058 0.000 1.148 81 P CA 1.816 64.810 63.100 -0.177 0.000 0.834 81 P CB 0.177 31.654 31.700 -0.372 0.000 0.783 82 N N -1.198 117.703 118.700 0.334 0.000 2.309 82 N HA -0.107 4.633 4.740 0.001 0.000 0.182 82 N C 0.632 176.223 175.510 0.135 0.000 1.018 82 N CA 0.652 53.837 53.050 0.224 0.000 0.876 82 N CB -0.224 38.371 38.487 0.181 0.000 0.972 82 N HN 0.128 nan 8.380 nan 0.000 0.434 83 D N 0.239 120.735 120.400 0.161 0.000 2.368 83 D HA 0.131 4.772 4.640 0.001 0.000 0.218 83 D C -0.066 176.289 176.300 0.091 0.000 1.112 83 D CA 0.084 54.149 54.000 0.107 0.000 0.834 83 D CB 0.437 41.308 40.800 0.117 0.000 0.953 83 D HN 0.206 nan 8.370 nan 0.000 0.505 84 L N 0.709 121.981 121.223 0.082 0.000 2.418 84 L HA 0.254 4.594 4.340 0.001 0.000 0.265 84 L C 0.545 177.447 176.870 0.053 0.000 1.143 84 L CA -0.459 54.421 54.840 0.068 0.000 0.809 84 L CB 0.790 42.883 42.059 0.057 0.000 1.124 84 L HN -0.288 nan 8.230 nan 0.000 0.456 85 K N 2.074 122.505 120.400 0.051 0.000 2.296 85 K HA 0.436 4.757 4.320 0.001 0.000 0.257 85 K C -2.043 174.580 176.600 0.039 0.000 1.088 85 K CA -1.445 54.867 56.287 0.043 0.000 0.980 85 K CB -0.299 32.227 32.500 0.042 0.000 1.430 85 K HN 0.318 nan 8.250 nan 0.000 0.441 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.117 63.100 0.028 0.000 0.800 86 P CB 0.000 31.713 31.700 0.022 0.000 0.726