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 3fwc_1_P DATA FIRST_RESID 3 DATA SEQUENCE MDTAQLKSQI QQYLVESGNY ELISNELKAR LLQEGWVDKV KDLTKSEMNI DATA SEQUENCE NESTNFTQIL STVEPKALEM VSDSTRETVL KQIREFLEEI VDT 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.305 176.300 0.008 0.000 1.140 3 M CA 0.000 55.306 55.300 0.009 0.000 0.988 3 M CB 0.000 32.607 32.600 0.011 0.000 1.302 4 D N 1.859 122.265 120.400 0.010 0.000 2.449 4 D HA 0.041 4.681 4.640 -0.000 0.000 0.236 4 D C 1.003 177.310 176.300 0.011 0.000 1.149 4 D CA 1.333 55.339 54.000 0.010 0.000 0.878 4 D CB 1.387 42.194 40.800 0.011 0.000 1.198 4 D HN 0.585 nan 8.370 nan 0.000 0.446 5 T N 0.989 115.548 114.554 0.010 0.000 2.962 5 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 5 T C 1.705 176.415 174.700 0.016 0.000 1.088 5 T CA 1.061 63.167 62.100 0.011 0.000 1.127 5 T CB -0.219 68.654 68.868 0.009 0.000 0.883 5 T HN 0.360 nan 8.240 nan 0.000 0.493 6 A N 1.134 123.963 122.820 0.015 0.000 1.968 6 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 6 A C 2.416 180.013 177.584 0.022 0.000 1.169 6 A CA 1.201 53.249 52.037 0.018 0.000 0.638 6 A CB -0.586 18.423 19.000 0.015 0.000 0.812 6 A HN 0.617 nan 8.150 nan 0.000 0.446 7 Q N -1.387 118.426 119.800 0.021 0.000 2.269 7 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 7 Q C 1.908 177.929 176.000 0.035 0.000 0.946 7 Q CA 0.720 56.539 55.803 0.027 0.000 0.877 7 Q CB -0.058 28.694 28.738 0.023 0.000 0.963 7 Q HN 0.550 nan 8.270 nan 0.000 0.472 8 L N 1.304 122.544 121.223 0.029 0.000 2.072 8 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 8 L C 2.193 179.087 176.870 0.041 0.000 1.079 8 L CA 1.789 56.646 54.840 0.029 0.000 0.752 8 L CB -0.414 41.652 42.059 0.012 0.000 0.906 8 L HN -0.005 nan 8.230 nan 0.000 0.436 9 K N -1.007 119.415 120.400 0.038 0.000 2.044 9 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 9 K C 2.044 178.681 176.600 0.062 0.000 1.049 9 K CA 1.939 58.254 56.287 0.047 0.000 0.927 9 K CB -0.170 32.352 32.500 0.038 0.000 0.713 9 K HN 0.349 nan 8.250 nan 0.000 0.443 10 S N 0.601 116.333 115.700 0.053 0.000 2.402 10 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 10 S C 1.857 176.511 174.600 0.089 0.000 1.021 10 S CA 1.280 59.513 58.200 0.054 0.000 0.974 10 S CB -0.131 63.091 63.200 0.037 0.000 0.800 10 S HN 0.451 nan 8.310 nan 0.000 0.484 11 Q N 0.799 120.666 119.800 0.112 0.000 2.046 11 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 11 Q C 1.971 178.155 176.000 0.306 0.000 0.975 11 Q CA 1.377 57.300 55.803 0.200 0.000 0.836 11 Q CB -0.165 28.673 28.738 0.167 0.000 0.896 11 Q HN 0.406 nan 8.270 nan 0.000 0.428 12 I N 0.768 121.446 120.570 0.180 0.000 2.163 12 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 12 I C 2.468 178.751 176.117 0.277 0.000 1.085 12 I CA 1.591 63.011 61.300 0.201 0.000 1.347 12 I CB -1.497 36.580 38.000 0.127 0.000 1.044 12 I HN 0.421 nan 8.210 nan 0.000 0.408 13 Q N 0.459 120.364 119.800 0.175 0.000 2.077 13 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 13 Q C 2.319 178.374 176.000 0.091 0.000 0.989 13 Q CA 2.345 58.219 55.803 0.118 0.000 0.853 13 Q CB -0.106 28.668 28.738 0.060 0.000 0.907 13 Q HN 0.433 nan 8.270 nan 0.000 0.418 14 Q N -0.851 119.017 119.800 0.114 0.000 2.096 14 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 14 Q C 1.468 177.515 176.000 0.077 0.000 0.982 14 Q CA 1.795 57.630 55.803 0.052 0.000 0.850 14 Q CB -0.323 28.439 28.738 0.040 0.000 0.901 14 Q HN 0.508 nan 8.270 nan 0.000 0.422 15 Y N -0.138 120.226 120.300 0.108 0.000 2.224 15 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 15 Y C 1.944 177.924 175.900 0.133 0.000 1.146 15 Y CA 1.303 59.530 58.100 0.211 0.000 1.182 15 Y CB -0.162 38.516 38.460 0.363 0.000 0.983 15 Y HN 0.131 nan 8.280 nan 0.000 0.524 16 L N -1.353 119.934 121.223 0.105 0.000 1.994 16 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 16 L C 2.275 179.079 176.870 -0.109 0.000 1.071 16 L CA 1.160 55.835 54.840 -0.274 0.000 0.745 16 L CB -0.750 41.249 42.059 -0.100 0.000 0.892 16 L HN 0.062 nan 8.230 nan 0.000 0.431 17 V N -0.256 119.628 119.914 -0.049 0.000 2.307 17 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 17 V C 2.461 178.526 176.094 -0.048 0.000 1.045 17 V CA 2.011 64.267 62.300 -0.073 0.000 1.024 17 V CB -0.582 31.140 31.823 -0.167 0.000 0.651 17 V HN 0.542 nan 8.190 nan 0.000 0.449 18 E N 0.787 120.959 120.200 -0.046 0.000 2.204 18 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 18 E C 2.093 178.688 176.600 -0.009 0.000 0.990 18 E CA 1.625 57.998 56.400 -0.045 0.000 0.821 18 E CB -0.052 29.594 29.700 -0.090 0.000 0.750 18 E HN 0.707 nan 8.360 nan 0.000 0.477 19 S N -1.562 114.149 115.700 0.018 0.000 2.575 19 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 19 S C 1.459 176.073 174.600 0.023 0.000 0.966 19 S CA 0.628 58.863 58.200 0.060 0.000 0.911 19 S CB 0.579 63.885 63.200 0.176 0.000 0.780 19 S HN 0.465 nan 8.310 nan 0.000 0.514 20 G N 1.663 110.460 108.800 -0.006 0.000 2.225 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 20 G C 0.703 175.591 174.900 -0.019 0.000 0.988 20 G CA 0.413 45.513 45.100 -0.001 0.000 0.625 20 G HN 0.583 nan 8.290 nan 0.000 0.527 21 N N -0.852 117.800 118.700 -0.079 0.000 2.188 21 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 21 N C 1.788 177.237 175.510 -0.101 0.000 1.018 21 N CA 1.379 54.348 53.050 -0.134 0.000 0.858 21 N CB -0.243 38.042 38.487 -0.338 0.000 0.989 21 N HN 0.546 nan 8.380 nan 0.000 0.426 22 Y N 1.753 121.943 120.300 -0.184 0.000 2.128 22 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 22 Y C 2.484 178.330 175.900 -0.089 0.000 1.154 22 Y CA 1.718 59.737 58.100 -0.135 0.000 1.149 22 Y CB -0.078 38.314 38.460 -0.113 0.000 0.976 22 Y HN 0.037 nan 8.280 nan 0.000 0.505 23 E N 0.217 120.502 120.200 0.141 0.000 2.118 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 23 E C 1.926 178.518 176.600 -0.014 0.000 0.992 23 E CA 1.871 58.314 56.400 0.072 0.000 0.804 23 E CB -0.484 29.251 29.700 0.057 0.000 0.741 23 E HN 0.603 nan 8.360 nan 0.000 0.458 24 L N -0.150 121.051 121.223 -0.036 0.000 2.023 24 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 24 L C 2.535 179.356 176.870 -0.082 0.000 1.073 24 L CA 0.934 55.746 54.840 -0.047 0.000 0.745 24 L CB -0.430 41.608 42.059 -0.036 0.000 0.900 24 L HN 0.181 nan 8.230 nan 0.000 0.435 25 I N -0.579 119.915 120.570 -0.126 0.000 2.151 25 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 25 I C 2.703 178.708 176.117 -0.187 0.000 1.080 25 I CA 1.278 62.480 61.300 -0.163 0.000 1.339 25 I CB -0.419 37.448 38.000 -0.222 0.000 1.039 25 I HN 0.200 nan 8.210 nan 0.000 0.409 26 S N 0.902 116.461 115.700 -0.235 0.000 2.365 26 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 26 S C 1.758 176.290 174.600 -0.112 0.000 1.039 26 S CA 1.640 59.722 58.200 -0.197 0.000 1.033 26 S CB -0.378 62.729 63.200 -0.155 0.000 0.887 26 S HN 0.443 nan 8.310 nan 0.000 0.447 27 N N 1.021 119.675 118.700 -0.076 0.000 2.188 27 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 27 N C 1.597 177.075 175.510 -0.054 0.000 1.018 27 N CA 0.729 53.751 53.050 -0.047 0.000 0.858 27 N CB -0.308 38.162 38.487 -0.027 0.000 0.989 27 N HN 0.512 nan 8.380 nan 0.000 0.426 28 E N 0.015 120.175 120.200 -0.066 0.000 2.358 28 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 28 E C 1.603 178.158 176.600 -0.076 0.000 1.010 28 E CA 0.105 56.469 56.400 -0.060 0.000 0.856 28 E CB 0.142 29.807 29.700 -0.057 0.000 0.795 28 E HN 0.144 nan 8.360 nan 0.000 0.504 29 L N 1.045 122.206 121.223 -0.103 0.000 2.127 29 L HA -0.046 4.294 4.340 -0.000 0.000 0.203 29 L C 1.883 178.675 176.870 -0.130 0.000 1.080 29 L CA 1.634 56.394 54.840 -0.134 0.000 0.768 29 L CB -0.100 41.856 42.059 -0.171 0.000 0.924 29 L HN -0.143 nan 8.230 nan 0.000 0.444 30 K N -0.128 120.213 120.400 -0.099 0.000 2.097 30 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 30 K C 2.068 178.653 176.600 -0.025 0.000 1.049 30 K CA 1.268 57.518 56.287 -0.061 0.000 0.933 30 K CB -0.370 32.115 32.500 -0.025 0.000 0.717 30 K HN 0.481 nan 8.250 nan 0.000 0.442 31 A N 1.822 124.626 122.820 -0.027 0.000 1.873 31 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 31 A C 2.155 179.733 177.584 -0.009 0.000 1.186 31 A CA 1.555 53.587 52.037 -0.009 0.000 0.616 31 A CB -0.491 18.501 19.000 -0.013 0.000 0.823 31 A HN 0.263 nan 8.150 nan 0.000 0.442 32 R N -0.110 120.370 120.500 -0.033 0.000 2.080 32 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 32 R C 1.991 178.279 176.300 -0.020 0.000 1.137 32 R CA 1.858 57.939 56.100 -0.032 0.000 0.943 32 R CB -0.646 29.620 30.300 -0.057 0.000 0.846 32 R HN 0.454 nan 8.270 nan 0.000 0.431 33 L N 0.542 121.731 121.223 -0.057 0.000 2.051 33 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 33 L C 2.527 179.475 176.870 0.130 0.000 1.076 33 L CA 1.043 55.871 54.840 -0.019 0.000 0.758 33 L CB -0.578 41.371 42.059 -0.183 0.000 0.890 33 L HN 0.321 nan 8.230 nan 0.000 0.433 34 L N -0.387 120.895 121.223 0.099 0.000 2.083 34 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 34 L C 2.436 179.355 176.870 0.081 0.000 1.083 34 L CA 1.781 56.687 54.840 0.110 0.000 0.752 34 L CB -0.465 41.639 42.059 0.076 0.000 0.899 34 L HN 0.265 nan 8.230 nan 0.000 0.433 35 Q N -0.718 119.115 119.800 0.054 0.000 2.331 35 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 35 Q C 1.000 177.027 176.000 0.046 0.000 0.944 35 Q CA 1.041 56.867 55.803 0.040 0.000 0.892 35 Q CB 0.110 28.862 28.738 0.023 0.000 0.983 35 Q HN 0.693 nan 8.270 nan 0.000 0.482 36 E N -0.755 119.482 120.200 0.061 0.000 2.423 36 E HA 0.222 4.572 4.350 -0.000 0.000 0.198 36 E C 0.574 177.237 176.600 0.104 0.000 1.038 36 E CA 0.251 56.692 56.400 0.068 0.000 1.011 36 E CB 0.303 30.037 29.700 0.056 0.000 1.118 36 E HN 0.218 nan 8.360 nan 0.000 0.451 37 G N 1.218 110.082 108.800 0.107 0.000 2.168 37 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 37 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 37 G C 0.411 175.389 174.900 0.130 0.000 0.977 37 G CA 0.335 45.492 45.100 0.094 0.000 0.659 37 G HN 0.592 nan 8.290 nan 0.000 0.533 38 W N 0.407 121.704 121.300 -0.004 0.000 2.338 38 W HA 0.005 4.665 4.660 0.000 0.000 0.304 38 W C 2.186 178.702 176.519 -0.004 0.000 1.212 38 W CA 2.594 59.936 57.345 -0.005 0.000 1.264 38 W CB -0.337 29.120 29.460 -0.006 0.000 1.142 38 W HN 0.184 nan 8.180 nan 0.000 0.512 39 V N 0.997 121.016 119.914 0.175 0.000 2.237 39 V HA -0.339 3.781 4.120 -0.000 0.000 0.245 39 V C 2.083 178.096 176.094 -0.134 0.000 1.046 39 V CA 2.453 64.740 62.300 -0.023 0.000 1.007 39 V CB -1.065 30.829 31.823 0.119 0.000 0.638 39 V HN 0.056 nan 8.190 nan 0.000 0.445 40 D N -0.175 120.193 120.400 -0.053 0.000 2.221 40 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 40 D C 2.229 178.461 176.300 -0.113 0.000 0.982 40 D CA 1.190 55.152 54.000 -0.064 0.000 0.857 40 D CB -0.147 40.639 40.800 -0.022 0.000 0.934 40 D HN 0.478 nan 8.370 nan 0.000 0.475 41 K N 0.115 120.419 120.400 -0.160 0.000 2.116 41 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 41 K C 2.167 178.600 176.600 -0.279 0.000 1.052 41 K CA 0.353 56.526 56.287 -0.190 0.000 0.952 41 K CB 0.143 32.542 32.500 -0.169 0.000 0.729 41 K HN -0.001 nan 8.250 nan 0.000 0.446 42 V N 2.150 121.784 119.914 -0.466 0.000 2.490 42 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 42 V C 2.034 177.968 176.094 -0.267 0.000 1.061 42 V CA 1.619 63.641 62.300 -0.464 0.000 1.064 42 V CB -0.451 30.932 31.823 -0.734 0.000 0.670 42 V HN 0.279 nan 8.190 nan 0.000 0.461 43 K N 0.088 120.362 120.400 -0.210 0.000 1.991 43 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 43 K C 1.986 178.524 176.600 -0.104 0.000 1.049 43 K CA 1.950 58.162 56.287 -0.125 0.000 0.932 43 K CB -0.434 32.014 32.500 -0.087 0.000 0.717 43 K HN 0.425 nan 8.250 nan 0.000 0.441 44 D N 1.123 121.462 120.400 -0.101 0.000 2.127 44 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 44 D C 1.877 178.127 176.300 -0.083 0.000 1.000 44 D CA 1.000 54.952 54.000 -0.079 0.000 0.839 44 D CB -0.515 40.241 40.800 -0.073 0.000 0.955 44 D HN 0.014 nan 8.370 nan 0.000 0.446 45 L N 0.852 122.010 121.223 -0.109 0.000 2.013 45 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 45 L C 2.195 179.010 176.870 -0.092 0.000 1.073 45 L CA 1.973 56.752 54.840 -0.102 0.000 0.753 45 L CB -1.041 40.939 42.059 -0.131 0.000 0.890 45 L HN 0.002 nan 8.230 nan 0.000 0.432 46 T N -0.586 113.905 114.554 -0.105 0.000 2.746 46 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 46 T C 1.886 176.548 174.700 -0.063 0.000 1.039 46 T CA 1.807 63.853 62.100 -0.090 0.000 1.142 46 T CB -0.179 68.633 68.868 -0.093 0.000 0.866 46 T HN 0.357 nan 8.240 nan 0.000 0.444 47 K N 0.942 121.308 120.400 -0.055 0.000 2.057 47 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 47 K C 2.789 179.368 176.600 -0.036 0.000 1.049 47 K CA 1.324 57.588 56.287 -0.038 0.000 0.931 47 K CB -0.164 32.316 32.500 -0.034 0.000 0.714 47 K HN 0.133 nan 8.250 nan 0.000 0.440 48 S N 1.090 116.765 115.700 -0.042 0.000 2.368 48 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 48 S C 1.684 176.263 174.600 -0.036 0.000 1.030 48 S CA 1.122 59.300 58.200 -0.036 0.000 0.999 48 S CB -0.134 63.043 63.200 -0.039 0.000 0.844 48 S HN 0.268 nan 8.310 nan 0.000 0.459 49 E N 0.998 121.171 120.200 -0.045 0.000 2.153 49 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 49 E C 1.915 178.494 176.600 -0.036 0.000 0.988 49 E CA 0.863 57.237 56.400 -0.044 0.000 0.811 49 E CB -0.286 29.379 29.700 -0.059 0.000 0.746 49 E HN 0.562 nan 8.360 nan 0.000 0.466 50 M N 0.550 120.130 119.600 -0.034 0.000 2.254 50 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 50 M C 1.642 177.933 176.300 -0.015 0.000 1.066 50 M CA 0.776 56.063 55.300 -0.022 0.000 1.123 50 M CB -0.083 32.508 32.600 -0.015 0.000 1.388 50 M HN -0.047 nan 8.290 nan 0.000 0.425 51 N N 1.005 119.695 118.700 -0.017 0.000 2.216 51 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 51 N C 1.722 177.225 175.510 -0.012 0.000 1.017 51 N CA 1.332 54.374 53.050 -0.013 0.000 0.861 51 N CB -0.448 38.030 38.487 -0.015 0.000 0.986 51 N HN 0.529 nan 8.380 nan 0.000 0.428 52 I N -1.953 118.608 120.570 -0.015 0.000 2.193 52 I HA -0.010 4.160 4.170 -0.000 0.000 0.240 52 I C -0.127 175.984 176.117 -0.011 0.000 1.084 52 I CA 1.020 62.312 61.300 -0.013 0.000 1.365 52 I CB -0.280 37.711 38.000 -0.016 0.000 1.064 52 I HN -0.147 nan 8.210 nan 0.000 0.410 53 N N 2.245 120.937 118.700 -0.012 0.000 2.437 53 N HA 0.107 4.846 4.740 -0.000 0.000 0.259 53 N C 0.373 175.879 175.510 -0.006 0.000 0.983 53 N CA 0.021 53.065 53.050 -0.009 0.000 0.937 53 N CB 1.805 40.286 38.487 -0.010 0.000 1.122 53 N HN 0.381 nan 8.380 nan 0.000 0.499 54 E N 1.077 121.275 120.200 -0.003 0.000 2.318 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 54 E C 0.400 177.003 176.600 0.005 0.000 0.998 54 E CA 0.470 56.871 56.400 0.001 0.000 0.859 54 E CB 0.383 30.084 29.700 0.001 0.000 0.812 54 E HN 0.530 nan 8.360 nan 0.000 0.492 55 S N -0.390 115.313 115.700 0.005 0.000 2.572 55 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 55 S C 0.430 175.037 174.600 0.011 0.000 0.963 55 S CA -0.567 57.638 58.200 0.009 0.000 0.939 55 S CB 0.449 63.653 63.200 0.007 0.000 0.804 55 S HN -0.070 nan 8.310 nan 0.000 0.480 56 T N 3.993 118.551 114.554 0.008 0.000 2.913 56 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 56 T C 0.322 175.035 174.700 0.021 0.000 1.029 56 T CA -0.412 61.692 62.100 0.006 0.000 1.104 56 T CB 0.338 69.201 68.868 -0.009 0.000 0.964 56 T HN 0.263 nan 8.240 nan 0.000 0.532 57 N N 0.724 119.441 118.700 0.028 0.000 2.340 57 N HA 0.068 4.808 4.740 -0.000 0.000 0.236 57 N C 0.818 176.376 175.510 0.080 0.000 1.296 57 N CA -0.486 52.602 53.050 0.064 0.000 0.896 57 N CB 0.058 38.581 38.487 0.061 0.000 1.127 57 N HN 0.621 nan 8.380 nan 0.000 0.442 58 F N 1.338 121.286 119.950 -0.002 0.000 2.095 58 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 58 F C 2.094 177.893 175.800 -0.000 0.000 1.104 58 F CA 1.702 59.700 58.000 -0.002 0.000 1.232 58 F CB -0.511 38.489 39.000 -0.001 0.000 0.987 58 F HN 0.422 nan 8.300 nan 0.000 0.475 59 T N 0.316 114.952 114.554 0.137 0.000 2.684 59 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 59 T C 1.828 176.487 174.700 -0.068 0.000 1.036 59 T CA 1.970 64.093 62.100 0.038 0.000 1.148 59 T CB -0.359 68.569 68.868 0.100 0.000 0.863 59 T HN 0.427 nan 8.240 nan 0.000 0.436 60 Q N -0.081 119.693 119.800 -0.043 0.000 2.079 60 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 60 Q C 2.384 178.327 176.000 -0.096 0.000 0.974 60 Q CA 0.943 56.715 55.803 -0.052 0.000 0.840 60 Q CB -0.177 28.546 28.738 -0.024 0.000 0.898 60 Q HN 0.381 nan 8.270 nan 0.000 0.430 61 I N 0.695 121.184 120.570 -0.135 0.000 2.179 61 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 61 I C 2.310 178.293 176.117 -0.223 0.000 1.088 61 I CA 1.024 62.224 61.300 -0.166 0.000 1.357 61 I CB -0.915 36.977 38.000 -0.179 0.000 1.051 61 I HN 0.295 nan 8.210 nan 0.000 0.409 62 L N 0.441 121.448 121.223 -0.361 0.000 2.042 62 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 62 L C 2.718 179.485 176.870 -0.170 0.000 1.076 62 L CA 2.044 56.676 54.840 -0.347 0.000 0.749 62 L CB -0.814 40.937 42.059 -0.513 0.000 0.893 62 L HN 0.134 nan 8.230 nan 0.000 0.432 63 S N -1.837 113.785 115.700 -0.130 0.000 2.383 63 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 63 S C 1.876 176.442 174.600 -0.056 0.000 1.026 63 S CA 1.744 59.903 58.200 -0.068 0.000 0.981 63 S CB -0.373 62.799 63.200 -0.046 0.000 0.818 63 S HN 0.664 nan 8.310 nan 0.000 0.472 64 T N 1.132 115.646 114.554 -0.068 0.000 2.857 64 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 64 T C 1.755 176.423 174.700 -0.053 0.000 1.048 64 T CA 1.292 63.360 62.100 -0.053 0.000 1.139 64 T CB -0.160 68.675 68.868 -0.056 0.000 0.874 64 T HN 0.258 nan 8.240 nan 0.000 0.455 65 V N 1.186 121.055 119.914 -0.075 0.000 2.488 65 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 65 V C 2.387 178.456 176.094 -0.041 0.000 1.046 65 V CA 1.226 63.481 62.300 -0.074 0.000 1.053 65 V CB -0.486 31.272 31.823 -0.109 0.000 0.679 65 V HN 0.483 nan 8.190 nan 0.000 0.458 66 E N 0.381 120.564 120.200 -0.029 0.000 2.035 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.204 66 E C -0.120 176.504 176.600 0.040 0.000 1.025 66 E CA 2.238 58.647 56.400 0.015 0.000 0.835 66 E CB -1.337 28.370 29.700 0.012 0.000 0.764 66 E HN 0.517 nan 8.360 nan 0.000 0.457 67 P HA -0.170 nan 4.420 nan 0.000 0.216 67 P C 0.812 178.136 177.300 0.040 0.000 1.150 67 P CA 1.567 64.685 63.100 0.031 0.000 0.843 67 P CB 0.039 31.747 31.700 0.014 0.000 0.787 68 K N -0.628 119.786 120.400 0.023 0.000 2.103 68 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 68 K C 2.197 178.829 176.600 0.054 0.000 1.052 68 K CA 1.303 57.602 56.287 0.020 0.000 0.945 68 K CB -0.650 31.841 32.500 -0.014 0.000 0.722 68 K HN 0.007 nan 8.250 nan 0.000 0.443 69 A N 1.076 123.935 122.820 0.064 0.000 1.898 69 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 69 A C 2.065 179.887 177.584 0.397 0.000 1.181 69 A CA 1.092 53.220 52.037 0.152 0.000 0.620 69 A CB -0.526 18.523 19.000 0.080 0.000 0.819 69 A HN 0.250 nan 8.150 nan 0.000 0.442 70 L N 0.242 121.616 121.223 0.251 0.000 2.042 70 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 70 L C 1.979 178.932 176.870 0.138 0.000 1.076 70 L CA 2.477 57.425 54.840 0.180 0.000 0.749 70 L CB -0.686 41.432 42.059 0.098 0.000 0.893 70 L HN 0.512 nan 8.230 nan 0.000 0.432 71 E N -1.075 119.196 120.200 0.118 0.000 2.268 71 E HA -0.168 4.181 4.350 -0.000 0.000 0.195 71 E C 2.046 178.714 176.600 0.113 0.000 0.995 71 E CA 1.120 57.572 56.400 0.086 0.000 0.836 71 E CB -0.157 29.578 29.700 0.058 0.000 0.763 71 E HN 0.563 nan 8.360 nan 0.000 0.491 72 M N 0.491 120.208 119.600 0.194 0.000 2.562 72 M HA -0.006 4.474 4.480 -0.000 0.000 0.257 72 M C 0.149 176.620 176.300 0.286 0.000 1.099 72 M CA 0.201 55.644 55.300 0.238 0.000 1.099 72 M CB 0.499 33.252 32.600 0.255 0.000 1.427 72 M HN -0.165 nan 8.290 nan 0.000 0.489 73 V N 2.083 122.108 119.914 0.186 0.000 2.485 73 V HA -0.002 4.118 4.120 -0.000 0.000 0.287 73 V C 0.833 176.928 176.094 0.002 0.000 1.022 73 V CA -0.539 61.749 62.300 -0.020 0.000 1.067 73 V CB 0.280 32.005 31.823 -0.165 0.000 0.967 73 V HN 0.448 nan 8.190 nan 0.000 0.479 74 S N 3.175 118.873 115.700 -0.003 0.000 2.589 74 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 74 S C 0.795 175.385 174.600 -0.018 0.000 1.342 74 S CA -0.402 57.801 58.200 0.004 0.000 1.005 74 S CB 0.791 63.996 63.200 0.009 0.000 0.909 74 S HN 0.700 nan 8.310 nan 0.000 0.555 75 D N 1.184 121.579 120.400 -0.008 0.000 2.144 75 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 75 D C 2.323 178.611 176.300 -0.021 0.000 0.978 75 D CA 1.752 55.744 54.000 -0.014 0.000 0.833 75 D CB -0.572 40.224 40.800 -0.006 0.000 0.961 75 D HN 0.743 nan 8.370 nan 0.000 0.470 76 S N -0.490 115.199 115.700 -0.018 0.000 2.383 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 76 S C 2.036 176.615 174.600 -0.034 0.000 1.026 76 S CA 1.366 59.553 58.200 -0.021 0.000 0.981 76 S CB -0.649 62.542 63.200 -0.015 0.000 0.818 76 S HN 0.076 nan 8.310 nan 0.000 0.472 77 T N 1.939 116.465 114.554 -0.046 0.000 2.821 77 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 77 T C 1.976 176.628 174.700 -0.081 0.000 1.046 77 T CA 1.220 63.277 62.100 -0.071 0.000 1.139 77 T CB -0.227 68.580 68.868 -0.101 0.000 0.871 77 T HN 0.426 nan 8.240 nan 0.000 0.454 78 R N 0.730 121.187 120.500 -0.072 0.000 2.075 78 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 78 R C 2.597 178.866 176.300 -0.053 0.000 1.126 78 R CA 0.920 56.979 56.100 -0.068 0.000 0.963 78 R CB -0.109 30.159 30.300 -0.053 0.000 0.858 78 R HN 0.259 nan 8.270 nan 0.000 0.435 79 E N 0.060 120.236 120.200 -0.040 0.000 2.153 79 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 79 E C 1.682 178.262 176.600 -0.034 0.000 0.988 79 E CA 1.448 57.830 56.400 -0.030 0.000 0.811 79 E CB 0.063 29.749 29.700 -0.022 0.000 0.746 79 E HN 0.287 nan 8.360 nan 0.000 0.466 80 T N 0.683 115.211 114.554 -0.042 0.000 2.643 80 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 80 T C 2.089 176.758 174.700 -0.052 0.000 1.045 80 T CA 1.579 63.653 62.100 -0.044 0.000 1.155 80 T CB -0.410 68.427 68.868 -0.051 0.000 0.863 80 T HN -0.007 nan 8.240 nan 0.000 0.420 81 V N 1.642 121.514 119.914 -0.071 0.000 2.231 81 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 81 V C 2.466 178.524 176.094 -0.060 0.000 1.054 81 V CA 1.828 64.077 62.300 -0.085 0.000 1.015 81 V CB -0.773 30.983 31.823 -0.111 0.000 0.638 81 V HN 0.350 nan 8.190 nan 0.000 0.444 82 L N 0.266 121.461 121.223 -0.046 0.000 2.127 82 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 82 L C 2.416 179.279 176.870 -0.011 0.000 1.089 82 L CA 2.344 57.168 54.840 -0.026 0.000 0.757 82 L CB -0.635 41.411 42.059 -0.022 0.000 0.899 82 L HN 0.334 nan 8.230 nan 0.000 0.434 83 K N -1.234 119.157 120.400 -0.014 0.000 2.155 83 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 83 K C 1.996 178.600 176.600 0.008 0.000 1.052 83 K CA 1.252 57.537 56.287 -0.004 0.000 0.948 83 K CB -0.012 32.483 32.500 -0.008 0.000 0.728 83 K HN 0.506 nan 8.250 nan 0.000 0.448 84 Q N 0.278 120.078 119.800 -0.001 0.000 2.137 84 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 84 Q C 2.007 178.037 176.000 0.050 0.000 0.960 84 Q CA 0.883 56.695 55.803 0.015 0.000 0.847 84 Q CB 0.118 28.846 28.738 -0.018 0.000 0.915 84 Q HN 0.286 nan 8.270 nan 0.000 0.448 85 I N 0.746 121.333 120.570 0.028 0.000 2.226 85 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 85 I C 2.391 178.580 176.117 0.121 0.000 1.100 85 I CA 1.271 62.612 61.300 0.068 0.000 1.374 85 I CB -0.699 37.319 38.000 0.028 0.000 1.057 85 I HN 0.171 nan 8.210 nan 0.000 0.413 86 R N 1.621 122.161 120.500 0.067 0.000 2.092 86 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 86 R C 2.040 178.372 176.300 0.054 0.000 1.119 86 R CA 1.454 57.585 56.100 0.051 0.000 0.970 86 R CB -0.416 29.898 30.300 0.024 0.000 0.864 86 R HN 0.379 nan 8.270 nan 0.000 0.440 87 E N -1.075 119.164 120.200 0.065 0.000 2.204 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 87 E C 1.413 178.067 176.600 0.090 0.000 0.989 87 E CA 1.012 57.447 56.400 0.058 0.000 0.824 87 E CB -0.179 29.554 29.700 0.056 0.000 0.756 87 E HN 0.336 nan 8.360 nan 0.000 0.477 88 F N 0.600 120.548 119.950 -0.004 0.000 2.293 88 F HA -0.061 4.465 4.527 -0.000 0.000 0.297 88 F C 1.723 177.518 175.800 -0.008 0.000 1.089 88 F CA 0.586 58.589 58.000 0.005 0.000 1.377 88 F CB 0.124 39.136 39.000 0.021 0.000 1.051 88 F HN -0.077 nan 8.300 nan 0.000 0.511 89 L N 0.450 121.657 121.223 -0.027 0.000 2.093 89 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 89 L C 2.428 179.197 176.870 -0.170 0.000 1.085 89 L CA 1.417 56.179 54.840 -0.130 0.000 0.755 89 L CB -0.917 41.126 42.059 -0.027 0.000 0.904 89 L HN 0.051 nan 8.230 nan 0.000 0.435 90 E N 0.137 120.273 120.200 -0.107 0.000 2.033 90 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 90 E C 2.060 178.576 176.600 -0.140 0.000 1.011 90 E CA 1.585 57.929 56.400 -0.094 0.000 0.815 90 E CB -0.238 29.431 29.700 -0.051 0.000 0.755 90 E HN 0.587 nan 8.360 nan 0.000 0.451 91 E N 0.202 120.291 120.200 -0.184 0.000 2.267 91 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 91 E C 2.008 178.451 176.600 -0.261 0.000 0.998 91 E CA 0.290 56.569 56.400 -0.202 0.000 0.830 91 E CB -0.119 29.455 29.700 -0.209 0.000 0.751 91 E HN 0.108 nan 8.360 nan 0.000 0.491 92 I N -0.051 120.307 120.570 -0.354 0.000 2.179 92 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 92 I C 2.124 178.112 176.117 -0.215 0.000 1.088 92 I CA 1.092 62.179 61.300 -0.353 0.000 1.357 92 I CB -0.017 37.739 38.000 -0.407 0.000 1.051 92 I HN 0.022 nan 8.210 nan 0.000 0.409 93 V N -1.248 118.568 119.914 -0.164 0.000 3.151 93 V HA 0.168 4.288 4.120 -0.000 0.000 0.241 93 V C 0.261 176.305 176.094 -0.083 0.000 1.173 93 V CA 0.601 62.836 62.300 -0.109 0.000 1.154 93 V CB 0.226 31.994 31.823 -0.092 0.000 0.898 93 V HN 0.380 nan 8.190 nan 0.000 0.473 94 D N 0.994 121.342 120.400 -0.087 0.000 2.412 94 D HA 0.263 4.903 4.640 -0.000 0.000 0.276 94 D C -0.033 176.229 176.300 -0.063 0.000 1.196 94 D CA 0.017 53.979 54.000 -0.063 0.000 0.905 94 D CB 1.003 41.772 40.800 -0.053 0.000 1.081 94 D HN 0.344 nan 8.370 nan 0.000 0.502 95 T N 0.000 114.520 114.554 -0.057 0.000 3.816 95 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 95 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 95 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658