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 2wdg_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N 0.165 120.579 120.500 -0.144 0.000 2.698 2 R HA 0.616 4.956 4.340 0.000 0.000 0.275 2 R C -0.803 175.129 176.300 -0.612 0.000 1.001 2 R CA -0.996 54.882 56.100 -0.369 0.000 0.896 2 R CB 3.416 33.447 30.300 -0.449 0.000 1.218 2 R HN 0.660 nan 8.270 nan 0.000 0.462 3 R N 2.274 122.468 120.500 -0.511 0.000 2.347 3 R HA 0.229 4.569 4.340 0.000 0.000 0.304 3 R C -1.114 174.858 176.300 -0.546 0.000 1.072 3 R CA 0.312 56.182 56.100 -0.384 0.000 0.980 3 R CB 0.390 30.583 30.300 -0.179 0.000 0.986 3 R HN 0.448 nan 8.270 nan 0.000 0.448 4 Y N 1.162 121.425 120.300 -0.062 0.000 2.633 4 Y HA 0.294 4.844 4.550 0.000 0.000 0.339 4 Y C -0.328 175.462 175.900 -0.183 0.000 1.045 4 Y CA -1.059 56.983 58.100 -0.097 0.000 1.098 4 Y CB 2.140 40.542 38.460 -0.098 0.000 1.296 4 Y HN 0.503 nan 8.280 nan 0.000 0.494 5 E N 1.088 121.274 120.200 -0.024 0.000 2.795 5 E HA 0.318 4.668 4.350 0.000 0.000 0.226 5 E C -1.418 174.994 176.600 -0.314 0.000 1.088 5 E CA -0.343 55.852 56.400 -0.342 0.000 0.812 5 E CB 1.136 30.685 29.700 -0.252 0.000 1.328 5 E HN 0.293 nan 8.360 nan 0.000 0.410 6 V N 3.248 122.989 119.914 -0.289 0.000 2.393 6 V HA -0.032 4.088 4.120 0.000 0.000 0.257 6 V C 0.509 176.500 176.094 -0.171 0.000 1.040 6 V CA 0.283 62.456 62.300 -0.212 0.000 1.097 6 V CB -0.914 30.782 31.823 -0.212 0.000 1.101 6 V HN 0.521 nan 8.190 nan 0.000 0.479 7 N N 4.809 123.456 118.700 -0.088 0.000 2.445 7 N HA 0.737 5.477 4.740 0.000 0.000 0.264 7 N C -0.617 174.907 175.510 0.023 0.000 1.227 7 N CA -0.647 52.433 53.050 0.051 0.000 0.963 7 N CB 1.607 40.167 38.487 0.122 0.000 1.188 7 N HN 0.448 nan 8.380 nan 0.000 0.491 8 I N 0.372 120.983 120.570 0.069 0.000 3.066 8 I HA 0.357 4.527 4.170 0.000 0.000 0.307 8 I C -1.330 174.748 176.117 -0.066 0.000 1.366 8 I CA -0.834 60.465 61.300 -0.001 0.000 0.972 8 I CB 2.442 40.448 38.000 0.010 0.000 1.307 8 I HN 0.153 nan 8.210 nan 0.000 0.470 9 V N 4.148 123.986 119.914 -0.126 0.000 2.969 9 V HA 0.557 4.677 4.120 0.000 0.000 0.304 9 V C -1.184 174.845 176.094 -0.109 0.000 1.192 9 V CA -0.510 61.635 62.300 -0.258 0.000 0.962 9 V CB 2.371 33.914 31.823 -0.465 0.000 1.045 9 V HN 0.392 nan 8.190 nan 0.000 0.428 10 L N 1.997 123.194 121.223 -0.043 0.000 2.327 10 L HA 0.590 4.930 4.340 0.000 0.000 0.258 10 L C 0.183 177.057 176.870 0.007 0.000 1.024 10 L CA -0.612 54.228 54.840 -0.000 0.000 0.825 10 L CB 1.366 43.442 42.059 0.029 0.000 1.386 10 L HN 0.646 nan 8.230 nan 0.000 0.417 11 N N 2.863 121.559 118.700 -0.007 0.000 2.411 11 N HA 0.018 4.758 4.740 0.000 0.000 0.265 11 N C -1.767 173.754 175.510 0.018 0.000 1.266 11 N CA -0.819 52.231 53.050 0.000 0.000 0.889 11 N CB 1.221 39.702 38.487 -0.010 0.000 1.069 11 N HN 0.401 nan 8.380 nan 0.000 0.476 12 P HA -0.117 nan 4.420 nan 0.000 0.216 12 P C -0.020 177.304 177.300 0.041 0.000 1.153 12 P CA 1.121 64.270 63.100 0.082 0.000 0.848 12 P CB 0.137 31.891 31.700 0.089 0.000 0.787 13 N N 0.881 119.593 118.700 0.021 0.000 2.747 13 N HA 0.064 4.804 4.740 0.000 0.000 0.252 13 N C 0.224 175.726 175.510 -0.012 0.000 1.352 13 N CA 0.536 53.591 53.050 0.009 0.000 0.960 13 N CB -0.511 37.981 38.487 0.009 0.000 1.303 13 N HN 0.350 nan 8.380 nan 0.000 0.518 14 L N 0.736 121.939 121.223 -0.034 0.000 2.322 14 L HA 0.268 4.608 4.340 0.000 0.000 0.279 14 L C 0.246 177.076 176.870 -0.067 0.000 1.036 14 L CA -1.176 53.626 54.840 -0.062 0.000 0.807 14 L CB 1.322 43.315 42.059 -0.110 0.000 1.226 14 L HN 0.128 nan 8.230 nan 0.000 0.433 15 D N 0.815 121.183 120.400 -0.053 0.000 2.313 15 D HA 0.056 4.696 4.640 0.000 0.000 0.247 15 D C 0.949 177.212 176.300 -0.062 0.000 1.094 15 D CA -0.678 53.296 54.000 -0.043 0.000 0.925 15 D CB 0.807 41.591 40.800 -0.027 0.000 1.188 15 D HN 0.465 nan 8.370 nan 0.000 0.430 16 Q N 1.737 121.507 119.800 -0.051 0.000 2.268 16 Q HA -0.221 4.119 4.340 0.000 0.000 0.210 16 Q C 1.297 177.269 176.000 -0.046 0.000 0.988 16 Q CA 1.568 57.339 55.803 -0.054 0.000 0.883 16 Q CB -0.918 27.806 28.738 -0.023 0.000 0.911 16 Q HN 0.495 nan 8.270 nan 0.000 0.430 17 S N 1.289 116.969 115.700 -0.034 0.000 2.357 17 S HA -0.118 4.352 4.470 0.000 0.000 0.221 17 S C 1.997 176.578 174.600 -0.032 0.000 1.031 17 S CA 1.172 59.356 58.200 -0.026 0.000 0.982 17 S CB -0.092 63.097 63.200 -0.018 0.000 0.853 17 S HN 0.448 nan 8.310 nan 0.000 0.458 18 Q N 0.739 120.514 119.800 -0.042 0.000 1.990 18 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 18 Q C 2.303 178.266 176.000 -0.061 0.000 0.980 18 Q CA 1.156 56.932 55.803 -0.045 0.000 0.832 18 Q CB -0.403 28.307 28.738 -0.047 0.000 0.897 18 Q HN 0.418 nan 8.270 nan 0.000 0.427 19 L N 0.421 121.583 121.223 -0.100 0.000 2.189 19 L HA -0.211 4.129 4.340 0.000 0.000 0.214 19 L C 2.105 178.921 176.870 -0.090 0.000 1.097 19 L CA 1.197 55.947 54.840 -0.151 0.000 0.764 19 L CB -0.231 41.649 42.059 -0.298 0.000 0.900 19 L HN 0.206 nan 8.230 nan 0.000 0.436 20 A N -0.572 122.213 122.820 -0.057 0.000 1.968 20 A HA -0.103 4.217 4.320 0.000 0.000 0.217 20 A C 2.074 179.654 177.584 -0.006 0.000 1.169 20 A CA 1.094 53.118 52.037 -0.020 0.000 0.638 20 A CB -0.400 18.591 19.000 -0.013 0.000 0.812 20 A HN 0.398 nan 8.150 nan 0.000 0.446 21 L N -0.195 121.019 121.223 -0.016 0.000 2.007 21 L HA -0.094 4.247 4.340 0.000 0.000 0.205 21 L C 2.532 179.400 176.870 -0.003 0.000 1.073 21 L CA 1.596 56.431 54.840 -0.008 0.000 0.744 21 L CB -1.563 40.488 42.059 -0.014 0.000 0.898 21 L HN 0.391 nan 8.230 nan 0.000 0.435 22 E N 0.511 120.703 120.200 -0.013 0.000 2.147 22 E HA -0.250 4.100 4.350 0.000 0.000 0.199 22 E C 2.082 178.693 176.600 0.018 0.000 1.005 22 E CA 1.243 57.639 56.400 -0.006 0.000 0.810 22 E CB -0.135 29.552 29.700 -0.020 0.000 0.736 22 E HN 0.495 nan 8.360 nan 0.000 0.460 23 K N 0.446 120.867 120.400 0.034 0.000 2.103 23 K HA -0.125 4.195 4.320 0.000 0.000 0.204 23 K C 2.187 178.832 176.600 0.075 0.000 1.052 23 K CA 1.198 57.537 56.287 0.087 0.000 0.945 23 K CB -0.093 32.471 32.500 0.106 0.000 0.722 23 K HN 0.288 nan 8.250 nan 0.000 0.443 24 E N 1.114 121.341 120.200 0.045 0.000 2.150 24 E HA -0.172 4.178 4.350 0.000 0.000 0.193 24 E C 1.799 178.415 176.600 0.027 0.000 0.985 24 E CA 0.894 57.316 56.400 0.038 0.000 0.814 24 E CB -0.094 29.620 29.700 0.022 0.000 0.752 24 E HN 0.091 nan 8.360 nan 0.000 0.466 25 I N 1.738 122.318 120.570 0.016 0.000 2.193 25 I HA -0.189 3.981 4.170 0.000 0.000 0.240 25 I C 2.654 178.771 176.117 0.001 0.000 1.084 25 I CA 0.951 62.254 61.300 0.004 0.000 1.365 25 I CB -0.952 37.046 38.000 -0.002 0.000 1.064 25 I HN 0.199 nan 8.210 nan 0.000 0.410 26 I N 0.651 121.219 120.570 -0.004 0.000 2.236 26 I HA -0.350 3.820 4.170 0.000 0.000 0.249 26 I C 2.692 178.787 176.117 -0.037 0.000 1.102 26 I CA 1.335 62.606 61.300 -0.048 0.000 1.365 26 I CB -0.387 37.564 38.000 -0.083 0.000 1.051 26 I HN 0.362 nan 8.210 nan 0.000 0.420 27 Q N 0.488 120.304 119.800 0.026 0.000 2.046 27 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 27 Q C 2.320 178.335 176.000 0.025 0.000 0.975 27 Q CA 1.388 57.223 55.803 0.053 0.000 0.836 27 Q CB -0.343 28.444 28.738 0.082 0.000 0.896 27 Q HN 0.528 nan 8.270 nan 0.000 0.428 28 R N 0.546 121.052 120.500 0.010 0.000 2.096 28 R HA -0.175 4.165 4.340 0.000 0.000 0.240 28 R C 2.318 178.601 176.300 -0.027 0.000 1.139 28 R CA 1.426 57.519 56.100 -0.012 0.000 0.952 28 R CB -0.596 29.692 30.300 -0.020 0.000 0.854 28 R HN 0.249 nan 8.270 nan 0.000 0.436 29 A N 1.564 124.380 122.820 -0.007 0.000 1.848 29 A HA -0.230 4.090 4.320 0.000 0.000 0.217 29 A C 2.216 179.849 177.584 0.082 0.000 1.220 29 A CA 1.715 53.776 52.037 0.040 0.000 0.645 29 A CB -1.044 18.013 19.000 0.096 0.000 0.842 29 A HN 0.229 nan 8.150 nan 0.000 0.451 30 L N -0.986 120.282 121.223 0.074 0.000 2.030 30 L HA -0.328 4.012 4.340 0.000 0.000 0.222 30 L C 2.727 179.638 176.870 0.067 0.000 1.082 30 L CA 2.311 57.198 54.840 0.077 0.000 0.785 30 L CB -0.672 41.406 42.059 0.031 0.000 0.895 30 L HN 0.651 nan 8.230 nan 0.000 0.439 31 E N 0.016 120.235 120.200 0.032 0.000 2.153 31 E HA -0.200 4.150 4.350 0.000 0.000 0.194 31 E C 1.864 178.454 176.600 -0.017 0.000 0.988 31 E CA 1.280 57.690 56.400 0.016 0.000 0.811 31 E CB 0.048 29.754 29.700 0.010 0.000 0.746 31 E HN 0.573 nan 8.360 nan 0.000 0.466 32 N N -0.868 117.789 118.700 -0.073 0.000 2.109 32 N HA -0.119 4.621 4.740 0.000 0.000 0.188 32 N C 0.801 176.203 175.510 -0.180 0.000 1.034 32 N CA 0.729 53.669 53.050 -0.183 0.000 0.846 32 N CB -0.079 38.198 38.487 -0.350 0.000 1.010 32 N HN 0.187 nan 8.380 nan 0.000 0.425 33 Y N 1.074 121.364 120.300 -0.016 0.000 2.473 33 Y HA 0.126 4.676 4.550 0.000 0.000 0.329 33 Y C 1.201 177.099 175.900 -0.004 0.000 1.207 33 Y CA -0.317 57.773 58.100 -0.015 0.000 1.266 33 Y CB -0.237 38.205 38.460 -0.030 0.000 1.091 33 Y HN 0.096 nan 8.280 nan 0.000 0.501 34 G N 1.086 109.946 108.800 0.100 0.000 2.359 34 G HA2 -0.152 3.808 3.960 0.000 0.000 0.298 34 G HA3 -0.152 3.808 3.960 0.000 0.000 0.298 34 G C -0.094 174.857 174.900 0.085 0.000 1.030 34 G CA 0.171 45.316 45.100 0.076 0.000 1.149 34 G HN 0.620 nan 8.290 nan 0.000 0.512 35 A N 1.412 124.282 122.820 0.084 0.000 2.394 35 A HA 0.699 5.019 4.320 0.000 0.000 0.333 35 A C 0.758 178.384 177.584 0.069 0.000 1.397 35 A CA -0.368 51.717 52.037 0.080 0.000 0.884 35 A CB 0.367 19.414 19.000 0.078 0.000 1.147 35 A HN 0.762 nan 8.150 nan 0.000 0.505 36 R N 3.209 123.746 120.500 0.062 0.000 2.351 36 R HA 0.326 4.666 4.340 0.000 0.000 0.318 36 R C -0.723 175.617 176.300 0.067 0.000 1.055 36 R CA 0.007 56.141 56.100 0.056 0.000 0.968 36 R CB 0.208 30.534 30.300 0.044 0.000 0.974 36 R HN 0.407 nan 8.270 nan 0.000 0.439 37 V N 4.630 124.593 119.914 0.082 0.000 2.953 37 V HA 0.104 4.224 4.120 0.000 0.000 0.304 37 V C 0.883 177.028 176.094 0.086 0.000 1.073 37 V CA -0.008 62.354 62.300 0.104 0.000 1.064 37 V CB 1.557 33.469 31.823 0.148 0.000 1.047 37 V HN 0.919 nan 8.190 nan 0.000 0.478 38 E N 1.055 121.312 120.200 0.094 0.000 2.568 38 E HA 0.280 4.630 4.350 0.000 0.000 0.220 38 E C 0.175 176.846 176.600 0.118 0.000 0.869 38 E CA -0.111 56.343 56.400 0.089 0.000 1.268 38 E CB 1.350 31.097 29.700 0.078 0.000 1.252 38 E HN 0.643 nan 8.360 nan 0.000 0.606 39 K N 0.146 120.643 120.400 0.162 0.000 2.580 39 K HA 0.575 4.895 4.320 0.000 0.000 0.288 39 K C -2.192 174.546 176.600 0.230 0.000 1.041 39 K CA -0.749 55.665 56.287 0.212 0.000 0.855 39 K CB 2.521 35.224 32.500 0.339 0.000 1.543 39 K HN -0.090 nan 8.250 nan 0.000 0.388 40 V N 0.458 120.511 119.914 0.231 0.000 3.088 40 V HA 0.377 4.497 4.120 0.000 0.000 0.272 40 V C -2.441 173.681 176.094 0.047 0.000 1.611 40 V CA -0.329 62.052 62.300 0.134 0.000 0.990 40 V CB 2.113 33.806 31.823 -0.216 0.000 1.234 40 V HN 0.854 nan 8.190 nan 0.000 0.453 41 E N 3.960 124.188 120.200 0.046 0.000 2.642 41 E HA 0.231 4.581 4.350 0.000 0.000 0.284 41 E C -0.914 175.668 176.600 -0.030 0.000 1.039 41 E CA -0.220 56.126 56.400 -0.090 0.000 0.777 41 E CB 1.744 31.256 29.700 -0.312 0.000 1.473 41 E HN 0.766 nan 8.360 nan 0.000 0.388 42 E N 3.532 123.710 120.200 -0.035 0.000 1.999 42 E HA 0.028 4.378 4.350 0.000 0.000 0.296 42 E C 0.346 176.886 176.600 -0.100 0.000 1.187 42 E CA -0.132 56.257 56.400 -0.019 0.000 1.229 42 E CB 0.036 29.757 29.700 0.035 0.000 1.131 42 E HN 0.421 nan 8.360 nan 0.000 0.478 43 L N 2.535 123.694 121.223 -0.106 0.000 2.642 43 L HA 0.013 4.353 4.340 0.000 0.000 0.236 43 L C 1.557 178.277 176.870 -0.250 0.000 1.169 43 L CA 1.072 55.820 54.840 -0.153 0.000 0.851 43 L CB -1.206 40.757 42.059 -0.160 0.000 0.968 43 L HN 0.682 nan 8.230 nan 0.000 0.453 44 G N -0.066 108.438 108.800 -0.493 0.000 2.629 44 G HA2 -0.377 3.583 3.960 0.000 0.000 0.335 44 G HA3 -0.377 3.583 3.960 0.000 0.000 0.335 44 G C 0.146 174.661 174.900 -0.642 0.000 1.347 44 G CA 0.288 44.599 45.100 -1.314 0.000 0.979 44 G HN 0.263 nan 8.290 nan 0.000 0.534 45 L N 1.102 122.126 121.223 -0.331 0.000 2.554 45 L HA 0.466 4.806 4.340 0.000 0.000 0.293 45 L C 0.889 177.777 176.870 0.029 0.000 1.252 45 L CA 1.040 55.913 54.840 0.055 0.000 0.862 45 L CB 0.113 42.260 42.059 0.146 0.000 1.113 45 L HN 0.784 nan 8.230 nan 0.000 0.510 46 R N 3.633 124.195 120.500 0.102 0.000 2.634 46 R HA 0.301 4.641 4.340 0.000 0.000 0.263 46 R C -1.108 175.224 176.300 0.053 0.000 1.060 46 R CA -0.929 55.178 56.100 0.012 0.000 0.898 46 R CB 1.452 31.647 30.300 -0.174 0.000 1.253 46 R HN 0.650 nan 8.270 nan 0.000 0.461 47 R N 2.272 122.768 120.500 -0.007 0.000 2.267 47 R HA 0.329 4.669 4.340 0.000 0.000 0.319 47 R C 0.135 176.430 176.300 -0.008 0.000 1.067 47 R CA -0.269 55.834 56.100 0.004 0.000 0.936 47 R CB 0.512 30.806 30.300 -0.010 0.000 1.006 47 R HN 0.311 nan 8.270 nan 0.000 0.452 48 L N 1.616 122.842 121.223 0.005 0.000 2.439 48 L HA 0.205 4.545 4.340 0.000 0.000 0.261 48 L C 1.451 178.283 176.870 -0.063 0.000 1.153 48 L CA -0.123 54.688 54.840 -0.048 0.000 0.808 48 L CB 1.059 43.057 42.059 -0.102 0.000 1.126 48 L HN 0.742 nan 8.230 nan 0.000 0.460 49 A N 1.946 124.703 122.820 -0.104 0.000 2.067 49 A HA 0.026 4.346 4.320 0.000 0.000 0.217 49 A C 0.136 177.797 177.584 0.128 0.000 1.156 49 A CA 0.937 52.987 52.037 0.022 0.000 0.683 49 A CB -0.202 18.860 19.000 0.102 0.000 0.808 49 A HN 0.689 nan 8.150 nan 0.000 0.455 50 Y N -3.449 116.879 120.300 0.047 0.000 2.552 50 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 50 Y C -3.204 172.721 175.900 0.042 0.000 1.094 50 Y CA -3.501 54.622 58.100 0.038 0.000 1.028 50 Y CB 0.492 38.971 38.460 0.033 0.000 1.321 50 Y HN -0.124 nan 8.280 nan 0.000 0.456 51 P HA 0.059 nan 4.420 nan 0.000 0.262 51 P C -0.481 176.902 177.300 0.138 0.000 1.199 51 P CA 0.413 63.575 63.100 0.104 0.000 0.763 51 P CB 0.917 32.673 31.700 0.094 0.000 0.790 52 I N 3.316 123.914 120.570 0.047 0.000 2.307 52 I HA 0.241 4.411 4.170 0.000 0.000 0.287 52 I C 0.944 177.085 176.117 0.040 0.000 1.054 52 I CA -0.400 60.934 61.300 0.057 0.000 1.218 52 I CB -0.077 37.911 38.000 -0.021 0.000 1.398 52 I HN 0.620 nan 8.210 nan 0.000 0.475 53 A N 6.456 129.308 122.820 0.054 0.000 3.091 53 A HA -0.182 4.138 4.320 0.000 0.000 0.271 53 A C 1.179 178.782 177.584 0.032 0.000 1.400 53 A CA 0.862 52.920 52.037 0.034 0.000 0.757 53 A CB -1.535 17.476 19.000 0.018 0.000 1.032 53 A HN 0.712 nan 8.150 nan 0.000 0.519 54 K N -1.688 118.737 120.400 0.042 0.000 3.595 54 K HA -0.225 4.095 4.320 0.000 0.000 0.284 54 K C -0.096 176.525 176.600 0.034 0.000 1.150 54 K CA 1.814 58.123 56.287 0.037 0.000 1.056 54 K CB -1.680 30.836 32.500 0.027 0.000 1.354 54 K HN 1.070 nan 8.250 nan 0.000 0.448 55 D N 1.583 122.001 120.400 0.030 0.000 2.232 55 D HA 0.168 4.808 4.640 0.000 0.000 0.242 55 D C -1.774 174.540 176.300 0.024 0.000 1.093 55 D CA -1.783 52.233 54.000 0.026 0.000 0.845 55 D CB 1.442 42.255 40.800 0.021 0.000 1.124 55 D HN -0.055 nan 8.370 nan 0.000 0.467 56 P HA 0.071 nan 4.420 nan 0.000 0.255 56 P C -0.310 177.003 177.300 0.021 0.000 1.357 56 P CA 0.290 63.401 63.100 0.019 0.000 0.839 56 P CB 0.655 32.371 31.700 0.026 0.000 1.356 57 Q N -0.954 118.867 119.800 0.035 0.000 2.615 57 Q HA 0.723 5.063 4.340 0.000 0.000 0.298 57 Q C -0.621 175.427 176.000 0.079 0.000 1.023 57 Q CA -0.985 54.859 55.803 0.068 0.000 0.768 57 Q CB 2.648 31.429 28.738 0.071 0.000 1.500 57 Q HN 0.014 nan 8.270 nan 0.000 0.441 58 G N 0.357 109.244 108.800 0.145 0.000 2.716 58 G HA2 0.268 4.228 3.960 0.000 0.000 0.299 58 G HA3 0.268 4.228 3.960 0.000 0.000 0.299 58 G C -2.336 172.662 174.900 0.163 0.000 1.450 58 G CA -0.587 44.563 45.100 0.083 0.000 0.968 58 G HN 0.432 nan 8.290 nan 0.000 0.566 59 Y N 2.013 122.313 120.300 -0.000 0.000 2.587 59 Y HA 0.537 5.087 4.550 0.000 0.000 0.344 59 Y C -0.256 175.649 175.900 0.007 0.000 1.061 59 Y CA -0.083 58.060 58.100 0.071 0.000 1.370 59 Y CB 0.131 38.615 38.460 0.040 0.000 1.163 59 Y HN 0.335 nan 8.280 nan 0.000 0.527 60 F N 5.513 125.358 119.950 -0.174 0.000 2.379 60 F HA 0.463 4.990 4.527 0.000 0.000 0.332 60 F C -0.418 175.372 175.800 -0.016 0.000 1.096 60 F CA -0.353 57.619 58.000 -0.046 0.000 1.105 60 F CB 0.817 39.786 39.000 -0.052 0.000 1.189 60 F HN 0.298 nan 8.300 nan 0.000 0.515 61 L N 0.475 121.888 121.223 0.317 0.000 2.192 61 L HA 0.637 4.977 4.340 0.000 0.000 0.250 61 L C -1.754 175.428 176.870 0.520 0.000 1.114 61 L CA -1.205 53.859 54.840 0.374 0.000 1.065 61 L CB 1.439 43.813 42.059 0.525 0.000 1.609 61 L HN 0.708 nan 8.230 nan 0.000 0.495 62 W N 0.211 121.707 121.300 0.326 0.000 4.494 62 W HA 0.345 5.005 4.660 0.000 0.000 0.240 62 W C -2.327 174.379 176.519 0.312 0.000 1.339 62 W CA -0.566 56.960 57.345 0.300 0.000 1.375 62 W CB 0.077 29.617 29.460 0.133 0.000 1.084 62 W HN 0.291 nan 8.180 nan 0.000 0.538 63 Y N 5.322 125.485 120.300 -0.228 0.000 2.445 63 Y HA 0.215 4.765 4.550 0.000 0.000 0.332 63 Y C 0.354 175.942 175.900 -0.520 0.000 1.037 63 Y CA -1.173 56.819 58.100 -0.180 0.000 1.296 63 Y CB 1.747 40.176 38.460 -0.050 0.000 1.099 63 Y HN 0.310 nan 8.280 nan 0.000 0.496 64 Q N 4.510 123.971 119.800 -0.564 0.000 2.286 64 Q HA 0.331 4.671 4.340 0.000 0.000 0.265 64 Q C -0.503 175.453 176.000 -0.074 0.000 1.080 64 Q CA -0.252 55.295 55.803 -0.427 0.000 0.906 64 Q CB 0.733 29.382 28.738 -0.148 0.000 1.227 64 Q HN 0.671 nan 8.270 nan 0.000 0.409 65 V N 0.991 120.881 119.914 -0.040 0.000 3.204 65 V HA 0.699 4.819 4.120 0.000 0.000 0.316 65 V C -1.065 175.047 176.094 0.031 0.000 1.160 65 V CA -0.823 61.498 62.300 0.034 0.000 1.044 65 V CB 2.072 33.931 31.823 0.060 0.000 1.136 65 V HN 0.839 nan 8.190 nan 0.000 0.455 66 E N 1.312 121.538 120.200 0.043 0.000 2.275 66 E HA 0.736 5.086 4.350 0.000 0.000 0.270 66 E C -0.950 175.687 176.600 0.061 0.000 0.882 66 E CA -0.749 55.660 56.400 0.016 0.000 0.758 66 E CB 1.871 31.569 29.700 -0.003 0.000 1.195 66 E HN 0.988 nan 8.360 nan 0.000 0.419 67 M N 1.685 121.340 119.600 0.092 0.000 3.084 67 M HA 0.572 5.052 4.480 0.000 0.000 0.273 67 M C -2.908 173.473 176.300 0.134 0.000 1.242 67 M CA -1.940 53.430 55.300 0.117 0.000 0.819 67 M CB 2.303 34.987 32.600 0.141 0.000 1.625 67 M HN 0.070 nan 8.290 nan 0.000 0.493 68 P HA 0.105 nan 4.420 nan 0.000 0.280 68 P C 0.129 177.502 177.300 0.122 0.000 1.300 68 P CA 0.132 63.290 63.100 0.097 0.000 0.785 68 P CB 0.606 32.347 31.700 0.068 0.000 0.874 69 E N 4.423 124.721 120.200 0.164 0.000 2.284 69 E HA -0.258 4.092 4.350 0.000 0.000 0.200 69 E C 0.689 177.318 176.600 0.048 0.000 1.008 69 E CA 1.588 58.095 56.400 0.179 0.000 0.829 69 E CB -0.818 28.993 29.700 0.186 0.000 0.744 69 E HN 0.522 nan 8.360 nan 0.000 0.491 70 D N 1.590 122.009 120.400 0.033 0.000 2.077 70 D HA -0.194 4.446 4.640 0.000 0.000 0.196 70 D C 1.860 178.137 176.300 -0.037 0.000 0.986 70 D CA 0.754 54.754 54.000 0.001 0.000 0.829 70 D CB -0.707 40.102 40.800 0.014 0.000 0.983 70 D HN 0.208 nan 8.370 nan 0.000 0.453 71 R N 0.510 120.993 120.500 -0.028 0.000 2.339 71 R HA 0.052 4.392 4.340 0.000 0.000 0.199 71 R C 2.275 178.432 176.300 -0.238 0.000 1.018 71 R CA -0.069 55.975 56.100 -0.092 0.000 1.036 71 R CB -0.150 30.168 30.300 0.030 0.000 0.899 71 R HN 0.101 nan 8.270 nan 0.000 0.473 72 V N 1.475 121.269 119.914 -0.201 0.000 2.453 72 V HA -0.318 3.802 4.120 0.000 0.000 0.252 72 V C 1.654 177.540 176.094 -0.347 0.000 1.068 72 V CA 1.893 63.996 62.300 -0.328 0.000 1.070 72 V CB -0.285 31.263 31.823 -0.460 0.000 0.664 72 V HN 0.408 nan 8.190 nan 0.000 0.461 73 N N -0.094 118.446 118.700 -0.267 0.000 2.132 73 N HA -0.116 4.624 4.740 0.000 0.000 0.187 73 N C 1.575 176.922 175.510 -0.271 0.000 1.038 73 N CA 1.707 54.618 53.050 -0.232 0.000 0.846 73 N CB -0.487 37.909 38.487 -0.153 0.000 1.012 73 N HN 0.551 nan 8.380 nan 0.000 0.429 74 D N 1.858 122.084 120.400 -0.288 0.000 2.126 74 D HA -0.210 4.430 4.640 0.000 0.000 0.190 74 D C 2.106 178.081 176.300 -0.543 0.000 1.001 74 D CA 0.717 54.529 54.000 -0.313 0.000 0.841 74 D CB -0.482 40.184 40.800 -0.223 0.000 0.949 74 D HN 0.211 nan 8.370 nan 0.000 0.446 75 L N 0.924 121.513 121.223 -1.057 0.000 1.963 75 L HA -0.295 4.045 4.340 0.000 0.000 0.220 75 L C 2.509 179.142 176.870 -0.394 0.000 1.076 75 L CA 2.301 56.511 54.840 -1.049 0.000 0.772 75 L CB -0.442 41.111 42.059 -0.843 0.000 0.892 75 L HN 0.018 nan 8.230 nan 0.000 0.435 76 A N 0.028 122.650 122.820 -0.330 0.000 1.915 76 A HA -0.373 3.947 4.320 0.000 0.000 0.220 76 A C 2.420 179.914 177.584 -0.150 0.000 1.198 76 A CA 2.584 54.492 52.037 -0.214 0.000 0.647 76 A CB -0.955 17.922 19.000 -0.205 0.000 0.825 76 A HN 0.660 nan 8.150 nan 0.000 0.456 77 R N -0.510 119.903 120.500 -0.145 0.000 2.073 77 R HA -0.207 4.133 4.340 0.000 0.000 0.234 77 R C 2.164 178.434 176.300 -0.051 0.000 1.134 77 R CA 1.952 58.001 56.100 -0.085 0.000 0.952 77 R CB -0.332 29.925 30.300 -0.071 0.000 0.850 77 R HN 0.555 nan 8.270 nan 0.000 0.433 78 E N 0.937 121.116 120.200 -0.036 0.000 2.048 78 E HA -0.220 4.130 4.350 0.000 0.000 0.202 78 E C 2.019 178.628 176.600 0.015 0.000 1.021 78 E CA 2.091 58.520 56.400 0.049 0.000 0.825 78 E CB -0.468 29.366 29.700 0.224 0.000 0.756 78 E HN 0.434 nan 8.360 nan 0.000 0.454 79 L N 0.232 121.444 121.223 -0.018 0.000 2.089 79 L HA -0.248 4.092 4.340 0.000 0.000 0.213 79 L C 2.445 179.291 176.870 -0.040 0.000 1.079 79 L CA 2.122 56.938 54.840 -0.041 0.000 0.758 79 L CB -0.807 41.200 42.059 -0.087 0.000 0.891 79 L HN 0.284 nan 8.230 nan 0.000 0.433 80 R N -0.124 120.351 120.500 -0.042 0.000 2.310 80 R HA 0.107 4.447 4.340 0.000 0.000 0.202 80 R C 1.871 178.157 176.300 -0.024 0.000 0.933 80 R CA 0.209 56.288 56.100 -0.036 0.000 1.054 80 R CB -0.327 29.948 30.300 -0.041 0.000 0.985 80 R HN 0.347 nan 8.270 nan 0.000 0.489 81 I N 1.437 121.997 120.570 -0.016 0.000 2.248 81 I HA -0.233 3.937 4.170 0.000 0.000 0.248 81 I C 0.769 176.880 176.117 -0.011 0.000 1.107 81 I CA 1.129 62.423 61.300 -0.010 0.000 1.373 81 I CB -0.343 37.656 38.000 -0.002 0.000 1.055 81 I HN 0.061 nan 8.210 nan 0.000 0.418 82 R N 1.899 122.391 120.500 -0.013 0.000 2.643 82 R HA -0.007 4.333 4.340 0.000 0.000 0.270 82 R C 0.541 176.832 176.300 -0.015 0.000 1.061 82 R CA 0.048 56.140 56.100 -0.013 0.000 1.107 82 R CB -0.031 30.260 30.300 -0.015 0.000 0.999 82 R HN 0.133 nan 8.270 nan 0.000 0.460 83 D N 0.850 121.242 120.400 -0.013 0.000 2.224 83 D HA -0.066 4.574 4.640 0.000 0.000 0.205 83 D C 0.971 177.262 176.300 -0.015 0.000 0.965 83 D CA 0.908 54.901 54.000 -0.012 0.000 0.852 83 D CB 0.126 40.920 40.800 -0.010 0.000 0.947 83 D HN 0.417 nan 8.370 nan 0.000 0.494 84 N N 0.180 118.869 118.700 -0.017 0.000 2.457 84 N HA -0.035 4.705 4.740 0.000 0.000 0.180 84 N C -0.033 175.463 175.510 -0.023 0.000 1.050 84 N CA 0.184 53.221 53.050 -0.020 0.000 0.906 84 N CB 0.835 39.308 38.487 -0.024 0.000 0.968 84 N HN 0.042 nan 8.380 nan 0.000 0.445 85 V N 2.084 121.983 119.914 -0.025 0.000 2.372 85 V HA 0.189 4.309 4.120 0.000 0.000 0.261 85 V C 1.267 177.339 176.094 -0.036 0.000 1.055 85 V CA -0.119 62.162 62.300 -0.032 0.000 0.930 85 V CB 1.008 32.811 31.823 -0.034 0.000 1.031 85 V HN 0.043 nan 8.190 nan 0.000 0.479 86 R N 2.968 123.439 120.500 -0.049 0.000 2.280 86 R HA 0.287 4.627 4.340 0.000 0.000 0.195 86 R C 0.426 176.696 176.300 -0.049 0.000 0.935 86 R CA 0.206 56.279 56.100 -0.045 0.000 1.033 86 R CB 0.384 30.653 30.300 -0.051 0.000 0.964 86 R HN 0.486 nan 8.270 nan 0.000 0.489 87 R N -0.449 120.011 120.500 -0.067 0.000 2.690 87 R HA 0.436 4.776 4.340 0.000 0.000 0.269 87 R C -1.693 174.572 176.300 -0.058 0.000 1.037 87 R CA -0.673 55.394 56.100 -0.056 0.000 0.877 87 R CB 2.290 32.548 30.300 -0.071 0.000 1.255 87 R HN -0.173 nan 8.270 nan 0.000 0.467 88 V N 1.991 121.879 119.914 -0.043 0.000 3.048 88 V HA 0.574 4.694 4.120 0.000 0.000 0.303 88 V C -0.814 175.255 176.094 -0.041 0.000 1.214 88 V CA -0.727 61.542 62.300 -0.052 0.000 0.984 88 V CB 2.599 34.379 31.823 -0.071 0.000 1.054 88 V HN 0.802 nan 8.190 nan 0.000 0.430 89 M N 4.573 124.147 119.600 -0.043 0.000 2.412 89 M HA 0.422 4.902 4.480 0.000 0.000 0.185 89 M C -1.782 174.484 176.300 -0.057 0.000 0.985 89 M CA -0.164 55.116 55.300 -0.034 0.000 0.950 89 M CB 1.129 33.737 32.600 0.014 0.000 2.903 89 M HN 0.447 nan 8.290 nan 0.000 0.392 90 V N 3.282 123.131 119.914 -0.107 0.000 2.811 90 V HA 0.446 4.566 4.120 0.000 0.000 0.302 90 V C -0.034 176.005 176.094 -0.091 0.000 1.063 90 V CA -0.245 61.967 62.300 -0.146 0.000 1.088 90 V CB 1.334 33.001 31.823 -0.261 0.000 0.982 90 V HN 0.587 nan 8.190 nan 0.000 0.485 91 V N 3.779 123.679 119.914 -0.024 0.000 2.733 91 V HA 0.330 4.450 4.120 0.000 0.000 0.306 91 V C -0.115 176.117 176.094 0.229 0.000 1.084 91 V CA -1.183 61.156 62.300 0.066 0.000 0.905 91 V CB 1.994 33.853 31.823 0.060 0.000 1.010 91 V HN 0.895 nan 8.190 nan 0.000 0.424 92 K N 2.276 122.847 120.400 0.286 0.000 2.451 92 K HA 0.231 4.551 4.320 0.000 0.000 0.280 92 K C 0.206 176.867 176.600 0.100 0.000 1.020 92 K CA 0.141 56.601 56.287 0.288 0.000 1.008 92 K CB 0.504 33.125 32.500 0.202 0.000 0.917 92 K HN 0.723 nan 8.250 nan 0.000 0.478 93 S N 3.559 119.266 115.700 0.010 0.000 2.488 93 S HA 0.064 4.534 4.470 0.000 0.000 0.278 93 S C -0.567 174.046 174.600 0.022 0.000 1.259 93 S CA -0.416 57.798 58.200 0.023 0.000 1.061 93 S CB 0.749 63.948 63.200 -0.002 0.000 0.910 93 S HN 0.507 nan 8.310 nan 0.000 0.491 94 Q N 1.935 121.767 119.800 0.054 0.000 2.257 94 Q HA 0.347 4.687 4.340 0.000 0.000 0.262 94 Q C -0.478 175.565 176.000 0.072 0.000 0.997 94 Q CA -0.766 55.069 55.803 0.052 0.000 0.873 94 Q CB 1.629 30.399 28.738 0.054 0.000 1.312 94 Q HN 0.594 nan 8.270 nan 0.000 0.450 95 E N 1.845 122.089 120.200 0.073 0.000 2.331 95 E HA 0.217 4.567 4.350 0.000 0.000 0.272 95 E C -2.182 174.485 176.600 0.111 0.000 1.036 95 E CA -1.765 54.683 56.400 0.081 0.000 0.864 95 E CB 0.185 29.925 29.700 0.067 0.000 1.035 95 E HN 0.314 nan 8.360 nan 0.000 0.408 96 P HA -0.100 nan 4.420 nan 0.000 0.263 96 P C -1.219 176.177 177.300 0.160 0.000 1.175 96 P CA 0.534 63.704 63.100 0.116 0.000 0.761 96 P CB 0.189 31.929 31.700 0.067 0.000 0.794 97 F N 4.308 124.269 119.950 0.018 0.000 2.403 97 F HA 0.385 4.912 4.527 0.000 0.000 0.355 97 F C -0.958 174.849 175.800 0.011 0.000 1.119 97 F CA -0.956 57.052 58.000 0.014 0.000 1.007 97 F CB 0.512 39.522 39.000 0.016 0.000 1.194 97 F HN 0.010 nan 8.300 nan 0.000 0.443 98 L N 5.366 126.477 121.223 -0.186 0.000 2.334 98 L HA 0.865 5.205 4.340 0.000 0.000 0.275 98 L C 0.085 176.867 176.870 -0.147 0.000 1.036 98 L CA -0.781 53.995 54.840 -0.107 0.000 0.807 98 L CB 0.927 42.933 42.059 -0.088 0.000 1.231 98 L HN 0.587 nan 8.230 nan 0.000 0.438 99 A N 1.123 123.917 122.820 -0.043 0.000 2.281 99 A HA 0.595 4.915 4.320 0.000 0.000 0.329 99 A C -0.026 177.537 177.584 -0.034 0.000 1.122 99 A CA -0.665 51.356 52.037 -0.026 0.000 0.850 99 A CB 0.173 19.188 19.000 0.027 0.000 1.207 99 A HN 0.894 nan 8.150 nan 0.000 0.495 100 N N -0.575 118.108 118.700 -0.028 0.000 2.573 100 N HA -0.131 4.609 4.740 0.000 0.000 0.280 100 N C 0.449 175.935 175.510 -0.040 0.000 1.187 100 N CA -0.034 53.000 53.050 -0.026 0.000 0.717 100 N CB -0.668 37.809 38.487 -0.016 0.000 0.899 100 N HN 1.251 nan 8.380 nan 0.000 0.546 101 A N 0.000 122.790 122.820 -0.051 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 101 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486