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 2cuf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRGS RFTWRKECLA VMESYFNENQ YPDEAKREEI ANACNAVIQK DATA SEQUENCE PGKKLSDLER VTSLKVYNWF ANRRKEIKRR ANIAAILESS GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 S N -0.779 114.932 115.700 0.018 0.000 2.510 2 S HA 0.021 4.496 4.470 0.009 0.000 0.230 2 S C -0.011 174.594 174.600 0.008 0.000 1.066 2 S CA 0.704 58.911 58.200 0.012 0.000 0.941 2 S CB 0.340 63.548 63.200 0.014 0.000 0.829 2 S HN 0.336 8.661 8.310 0.026 0.000 0.530 3 S N 0.178 115.883 115.700 0.009 0.000 2.536 3 S HA 0.127 4.596 4.470 -0.002 0.000 0.271 3 S C -1.002 173.596 174.600 -0.003 0.000 1.134 3 S CA -0.185 58.015 58.200 0.001 0.000 0.897 3 S CB 1.750 64.949 63.200 -0.001 0.000 1.094 3 S HN -0.393 7.927 8.310 0.016 0.000 0.473 4 G N 4.328 113.121 108.800 -0.012 0.000 2.785 4 G HA2 -0.043 3.899 3.960 -0.030 0.000 0.686 4 G HA3 -0.043 3.900 3.960 -0.028 0.000 0.686 4 G C 0.635 175.523 174.900 -0.019 0.000 1.155 4 G CA -0.254 44.832 45.100 -0.023 0.000 0.760 4 G HN 0.211 8.493 8.290 -0.012 0.000 0.624 5 S N -0.311 115.372 115.700 -0.028 0.000 2.500 5 S HA -0.281 4.180 4.470 -0.015 0.000 0.239 5 S C 0.590 175.178 174.600 -0.019 0.000 0.989 5 S CA 1.424 59.610 58.200 -0.023 0.000 0.951 5 S CB 0.052 63.234 63.200 -0.029 0.000 0.759 5 S HN 0.290 8.579 8.310 -0.036 0.000 0.523 6 S N 1.036 116.721 115.700 -0.026 0.000 2.545 6 S HA 0.118 4.579 4.470 -0.015 0.000 0.275 6 S C -0.013 174.599 174.600 0.020 0.000 1.299 6 S CA 0.439 58.630 58.200 -0.015 0.000 1.048 6 S CB 0.714 63.886 63.200 -0.046 0.000 0.938 6 S HN -0.401 7.815 8.310 -0.035 0.073 0.496 7 G N 3.095 111.919 108.800 0.039 0.000 2.927 7 G HA2 0.002 4.010 3.960 0.079 0.000 0.111 7 G HA3 0.002 3.988 3.960 0.043 0.000 0.111 7 G C -1.941 172.999 174.900 0.068 0.000 1.198 7 G CA 0.855 45.990 45.100 0.058 0.000 1.382 7 G HN -0.226 8.085 8.290 0.034 0.000 0.663 8 R N -0.297 120.234 120.500 0.051 0.000 3.569 8 R HA -0.303 4.062 4.340 0.041 0.000 0.260 8 R C -0.701 175.641 176.300 0.071 0.000 1.078 8 R CA -0.060 56.070 56.100 0.050 0.000 0.716 8 R CB -2.287 28.038 30.300 0.041 0.000 1.088 8 R HN 0.121 8.415 8.270 0.040 0.000 0.473 9 G N -1.371 107.481 108.800 0.087 0.000 2.150 9 G HA2 -0.187 3.868 3.960 0.159 0.000 0.250 9 G HA3 -0.187 3.839 3.960 0.110 0.000 0.250 9 G C 0.172 175.131 174.900 0.099 0.000 1.179 9 G CA -0.413 44.757 45.100 0.117 0.000 0.934 9 G HN -0.187 8.120 8.290 0.078 0.030 0.453 10 S N 6.193 121.961 115.700 0.114 0.000 2.701 10 S HA -0.118 4.390 4.470 0.064 0.000 0.317 10 S C 0.755 175.415 174.600 0.101 0.000 1.149 10 S CA -0.403 57.847 58.200 0.083 0.000 1.052 10 S CB -0.630 62.607 63.200 0.061 0.000 1.257 10 S HN 0.252 8.646 8.310 0.140 0.000 0.532 11 R N 2.456 123.003 120.500 0.078 0.000 3.266 11 R HA -0.434 3.936 4.340 0.049 0.000 0.245 11 R C -2.424 173.965 176.300 0.147 0.000 0.941 11 R CA 1.439 57.584 56.100 0.075 0.000 0.638 11 R CB -2.379 27.952 30.300 0.051 0.000 1.019 11 R HN -0.136 8.170 8.270 0.060 0.000 0.462 12 F N -1.095 118.811 119.950 -0.073 0.000 2.745 12 F HA 0.342 4.782 4.527 -0.144 0.000 0.316 12 F C -2.233 173.481 175.800 -0.145 0.000 1.155 12 F CA -0.845 57.070 58.000 -0.142 0.000 0.937 12 F CB 3.133 42.014 39.000 -0.198 0.000 1.361 12 F HN -0.736 7.637 8.300 0.129 0.005 0.472 13 T N 2.847 116.575 114.554 -1.377 0.000 2.932 13 T HA 0.134 4.225 4.350 -0.432 0.000 0.318 13 T C -1.806 172.210 174.700 -1.140 0.000 1.265 13 T CA 0.139 61.724 62.100 -0.859 0.000 1.036 13 T CB 2.248 70.843 68.868 -0.453 0.000 1.209 13 T HN -0.149 6.296 8.240 -2.990 0.000 0.484 14 W N 3.173 124.276 121.300 -0.327 0.000 2.294 14 W HA 0.043 4.575 4.660 -0.214 0.000 0.314 14 W C -0.523 175.921 176.519 -0.124 0.000 1.044 14 W CA -1.080 56.168 57.345 -0.162 0.000 1.284 14 W CB 1.207 30.696 29.460 0.048 0.000 1.231 14 W HN 0.175 8.342 8.180 -0.021 0.000 0.419 15 R N 3.966 124.548 120.500 0.136 0.000 2.582 15 R HA 0.113 4.472 4.340 0.032 0.000 0.271 15 R C 1.144 177.496 176.300 0.087 0.000 1.078 15 R CA -1.196 54.944 56.100 0.067 0.000 1.127 15 R CB 0.758 31.070 30.300 0.020 0.000 1.038 15 R HN 0.290 8.627 8.270 0.112 0.000 0.500 16 K N 3.081 123.507 120.400 0.044 0.000 2.211 16 K HA -0.354 3.978 4.320 0.021 0.000 0.204 16 K C 1.645 178.250 176.600 0.008 0.000 1.047 16 K CA 3.465 59.765 56.287 0.022 0.000 0.935 16 K CB -0.488 32.020 32.500 0.013 0.000 0.728 16 K HN 0.577 8.846 8.250 0.031 0.000 0.452 17 E N -1.318 118.894 120.200 0.020 0.000 2.046 17 E HA -0.159 4.196 4.350 0.007 0.000 0.190 17 E C 2.091 178.700 176.600 0.015 0.000 0.982 17 E CA 2.800 59.210 56.400 0.016 0.000 0.800 17 E CB -0.860 28.854 29.700 0.022 0.000 0.756 17 E HN 0.600 8.946 8.360 0.026 0.030 0.449 18 C N -1.719 117.614 119.300 0.055 0.000 2.446 18 C HA -0.111 4.379 4.460 0.051 0.000 0.279 18 C C 2.071 176.987 174.990 -0.124 0.000 1.366 18 C CA 2.443 61.508 59.018 0.079 0.000 1.763 18 C CB -0.828 27.111 27.740 0.333 0.000 1.929 18 C HN -0.672 7.531 8.230 0.082 0.076 0.509 19 L N -0.097 121.033 121.223 -0.155 0.000 2.156 19 L HA -0.316 3.545 4.340 -0.799 0.000 0.208 19 L C 1.971 178.657 176.870 -0.308 0.000 1.095 19 L CA 2.735 57.346 54.840 -0.381 0.000 0.770 19 L CB -0.860 41.094 42.059 -0.175 0.000 0.914 19 L HN 0.302 8.397 8.230 -0.029 0.117 0.439 20 A N -0.582 122.152 122.820 -0.143 0.000 1.930 20 A HA -0.240 4.032 4.320 -0.080 0.000 0.217 20 A C 2.180 179.726 177.584 -0.063 0.000 1.175 20 A CA 3.247 55.235 52.037 -0.082 0.000 0.627 20 A CB -0.834 18.148 19.000 -0.030 0.000 0.815 20 A HN -0.346 7.747 8.150 -0.095 0.000 0.443 21 V N -1.036 118.841 119.914 -0.062 0.000 2.379 21 V HA -0.381 3.805 4.120 0.111 0.000 0.245 21 V C 1.845 177.953 176.094 0.023 0.000 1.044 21 V CA 3.258 65.573 62.300 0.025 0.000 1.036 21 V CB -0.810 31.019 31.823 0.010 0.000 0.664 21 V HN -0.746 7.395 8.190 -0.083 0.000 0.453 22 M N -0.707 118.753 119.600 -0.233 0.000 2.117 22 M HA -0.476 4.035 4.480 0.052 0.000 0.262 22 M C 2.317 178.462 176.300 -0.258 0.000 1.065 22 M CA 4.682 59.784 55.300 -0.330 0.000 1.114 22 M CB -0.355 31.532 32.600 -1.189 0.000 1.361 22 M HN -0.460 7.625 8.290 -0.341 0.000 0.408 23 E N -1.044 118.975 120.200 -0.302 0.000 2.150 23 E HA -0.329 3.996 4.350 -0.042 0.000 0.193 23 E C 2.352 179.010 176.600 0.098 0.000 0.985 23 E CA 2.725 59.080 56.400 -0.075 0.000 0.814 23 E CB -0.432 29.228 29.700 -0.068 0.000 0.752 23 E HN -0.305 7.829 8.360 -0.378 0.000 0.466 24 S N 0.350 116.128 115.700 0.130 0.000 2.348 24 S HA -0.284 4.246 4.470 0.099 0.000 0.221 24 S C 2.240 176.974 174.600 0.223 0.000 1.033 24 S CA 3.493 61.787 58.200 0.157 0.000 1.010 24 S CB -0.046 63.244 63.200 0.149 0.000 0.891 24 S HN -0.699 7.547 8.310 0.089 0.117 0.442 25 Y N 0.485 120.902 120.300 0.194 0.000 2.224 25 Y HA -0.274 4.381 4.550 0.175 0.000 0.289 25 Y C 2.191 178.315 175.900 0.373 0.000 1.146 25 Y CA 2.453 60.716 58.100 0.273 0.000 1.182 25 Y CB -0.320 38.337 38.460 0.328 0.000 0.983 25 Y HN -0.484 8.204 8.280 0.680 0.000 0.524 26 F N -0.112 120.077 119.950 0.397 0.000 2.234 26 F HA -0.145 4.887 4.527 0.472 -0.222 0.299 26 F C 1.455 177.320 175.800 0.108 0.000 1.087 26 F CA 2.796 60.910 58.000 0.191 0.000 1.340 26 F CB 0.272 39.118 39.000 -0.257 0.000 1.031 26 F HN -0.267 8.368 8.300 0.583 0.014 0.500 27 N N -1.855 117.052 118.700 0.345 0.000 2.188 27 N HA -0.250 4.650 4.740 0.266 0.000 0.184 27 N C 1.273 176.855 175.510 0.121 0.000 1.018 27 N CA 2.598 55.777 53.050 0.215 0.000 0.858 27 N CB 0.279 38.846 38.487 0.133 0.000 0.989 27 N HN -0.484 7.960 8.380 0.320 0.129 0.426 28 E N -1.960 118.295 120.200 0.092 0.000 2.190 28 E HA -0.088 4.280 4.350 0.030 0.000 0.191 28 E C -0.034 176.592 176.600 0.043 0.000 0.978 28 E CA 0.847 57.269 56.400 0.037 0.000 0.839 28 E CB 0.901 30.586 29.700 -0.025 0.000 0.787 28 E HN -0.589 7.735 8.360 0.122 0.109 0.473 29 N N -0.300 118.439 118.700 0.064 0.000 2.455 29 N HA 0.104 4.864 4.740 0.034 0.000 0.285 29 N C -0.172 175.295 175.510 -0.072 0.000 1.080 29 N CA -0.479 52.597 53.050 0.043 0.000 0.932 29 N CB 1.846 40.386 38.487 0.087 0.000 1.610 29 N HN -0.145 8.200 8.380 0.114 0.104 0.493 30 Q N 3.455 123.109 119.800 -0.244 0.000 2.119 30 Q HA -0.184 3.151 4.340 -1.675 0.000 0.201 30 Q C -0.642 175.009 176.000 -0.583 0.000 0.972 30 Q CA 2.914 58.219 55.803 -0.829 0.000 0.847 30 Q CB 0.890 29.184 28.738 -0.740 0.000 0.903 30 Q HN 0.467 8.694 8.270 -0.072 0.000 0.433 31 Y N -2.770 117.504 120.300 -0.044 0.000 2.712 31 Y HA 0.217 4.831 4.550 0.108 0.000 0.328 31 Y C -2.464 173.445 175.900 0.014 0.000 0.995 31 Y CA -4.160 53.966 58.100 0.044 0.000 1.283 31 Y CB -0.392 38.105 38.460 0.061 0.000 1.092 31 Y HN -0.784 7.691 8.280 0.324 0.000 0.519 32 P HA 0.082 4.543 4.420 0.070 0.000 0.271 32 P C -0.710 176.597 177.300 0.011 0.000 1.233 32 P CA -0.443 62.663 63.100 0.009 0.000 0.764 32 P CB 0.602 32.208 31.700 -0.157 0.000 0.825 33 D N 4.486 124.904 120.400 0.030 0.000 2.278 33 D HA -0.333 4.310 4.640 0.005 0.000 0.234 33 D C 1.404 177.688 176.300 -0.026 0.000 1.344 33 D CA 0.491 54.495 54.000 0.005 0.000 0.892 33 D CB 0.494 41.300 40.800 0.010 0.000 1.204 33 D HN 0.069 8.469 8.370 0.049 0.000 0.489 34 E N -0.757 119.419 120.200 -0.040 0.000 2.038 34 E HA -0.428 3.875 4.350 -0.079 0.000 0.195 34 E C 1.997 178.574 176.600 -0.037 0.000 1.000 34 E CA 3.327 59.694 56.400 -0.055 0.000 0.803 34 E CB -0.381 29.287 29.700 -0.053 0.000 0.750 34 E HN 0.508 8.847 8.360 -0.035 0.000 0.448 35 A N -2.100 120.709 122.820 -0.018 0.000 1.930 35 A HA -0.089 4.433 4.320 -0.010 -0.208 0.217 35 A C 2.073 179.662 177.584 0.009 0.000 1.175 35 A CA 2.407 54.442 52.037 -0.004 0.000 0.627 35 A CB -0.572 18.432 19.000 0.006 0.000 0.815 35 A HN 0.196 8.337 8.150 -0.015 0.000 0.443 36 K N -1.346 119.068 120.400 0.022 0.000 2.097 36 K HA -0.300 4.096 4.320 0.127 0.000 0.206 36 K C 2.275 178.863 176.600 -0.019 0.000 1.049 36 K CA 2.480 58.808 56.287 0.068 0.000 0.933 36 K CB -0.497 32.060 32.500 0.094 0.000 0.717 36 K HN -0.602 7.737 8.250 0.014 -0.080 0.442 37 R N -1.889 118.564 120.500 -0.080 0.000 2.081 37 R HA -0.370 3.823 4.340 -0.246 0.000 0.235 37 R C 2.441 178.668 176.300 -0.122 0.000 1.131 37 R CA 3.983 59.994 56.100 -0.148 0.000 0.960 37 R CB -0.117 30.116 30.300 -0.112 0.000 0.856 37 R HN 0.069 8.305 8.270 -0.057 0.000 0.436 38 E N -1.168 118.990 120.200 -0.069 0.000 2.106 38 E HA -0.321 4.000 4.350 -0.048 0.000 0.192 38 E C 2.204 178.773 176.600 -0.051 0.000 0.984 38 E CA 3.347 59.718 56.400 -0.049 0.000 0.806 38 E CB -0.358 29.326 29.700 -0.027 0.000 0.750 38 E HN -0.518 7.810 8.360 -0.053 0.000 0.458 39 E N 0.233 120.412 120.200 -0.035 0.000 2.051 39 E HA -0.256 4.106 4.350 0.019 0.000 0.192 39 E C 2.384 178.924 176.600 -0.100 0.000 0.991 39 E CA 2.953 59.356 56.400 0.005 0.000 0.799 39 E CB -0.216 29.555 29.700 0.119 0.000 0.748 39 E HN -0.368 7.900 8.360 -0.021 0.080 0.449 40 I N -0.942 119.395 120.570 -0.388 0.000 2.286 40 I HA -0.284 3.354 4.170 -0.886 0.000 0.245 40 I C 1.116 177.028 176.117 -0.342 0.000 1.104 40 I CA 2.131 62.933 61.300 -0.830 0.000 1.397 40 I CB -0.367 36.717 38.000 -1.526 0.000 1.072 40 I HN -0.177 7.835 8.210 -0.329 0.000 0.417 41 A N 0.165 122.865 122.820 -0.200 0.000 1.902 41 A HA -0.414 3.898 4.320 -0.013 0.000 0.217 41 A C 1.880 179.450 177.584 -0.023 0.000 1.181 41 A CA 3.341 55.343 52.037 -0.058 0.000 0.623 41 A CB -0.678 18.308 19.000 -0.023 0.000 0.818 41 A HN 0.232 8.149 8.150 -0.215 0.104 0.443 42 N N -1.712 116.968 118.700 -0.034 0.000 2.104 42 N HA -0.396 4.346 4.740 0.003 0.000 0.190 42 N C 1.967 177.479 175.510 0.004 0.000 1.024 42 N CA 3.783 56.830 53.050 -0.006 0.000 0.853 42 N CB 0.104 38.590 38.487 -0.002 0.000 1.008 42 N HN -0.092 8.256 8.380 -0.054 0.000 0.424 43 A N -0.038 122.779 122.820 -0.005 0.000 1.933 43 A HA -0.238 4.101 4.320 0.031 0.000 0.218 43 A C 2.003 179.600 177.584 0.022 0.000 1.175 43 A CA 3.135 55.183 52.037 0.018 0.000 0.628 43 A CB -0.794 18.229 19.000 0.038 0.000 0.814 43 A HN -0.582 7.547 8.150 -0.034 0.000 0.444 44 C N -2.571 116.739 119.300 0.017 0.000 2.425 44 C HA -0.443 4.046 4.460 0.047 0.000 0.277 44 C C 1.865 176.891 174.990 0.060 0.000 1.280 44 C CA 5.593 64.644 59.018 0.055 0.000 1.744 44 C CB -0.182 27.626 27.740 0.113 0.000 1.989 44 C HN -0.400 7.728 8.230 -0.010 0.096 0.491 45 N N -0.621 118.109 118.700 0.049 0.000 2.244 45 N HA -0.238 4.529 4.740 0.045 0.000 0.183 45 N C 1.744 177.271 175.510 0.028 0.000 1.016 45 N CA 3.140 56.213 53.050 0.039 0.000 0.866 45 N CB -0.186 38.319 38.487 0.030 0.000 0.980 45 N HN -0.551 7.759 8.380 0.041 0.094 0.430 46 A N -0.110 122.725 122.820 0.026 0.000 1.873 46 A HA -0.157 4.174 4.320 0.019 0.000 0.215 46 A C 1.235 178.832 177.584 0.022 0.000 1.186 46 A CA 2.914 54.965 52.037 0.022 0.000 0.616 46 A CB -0.395 18.619 19.000 0.023 0.000 0.823 46 A HN -0.463 7.596 8.150 0.027 0.107 0.442 47 V N -4.806 115.123 119.914 0.026 0.000 2.688 47 V HA -0.296 3.837 4.120 0.021 0.000 0.256 47 V C 1.506 177.612 176.094 0.020 0.000 1.084 47 V CA 2.756 65.070 62.300 0.024 0.000 1.103 47 V CB -0.066 31.773 31.823 0.028 0.000 0.688 47 V HN -0.379 7.829 8.190 0.030 0.000 0.480 48 I N -8.471 112.112 120.570 0.021 0.000 3.265 48 I HA 0.017 4.193 4.170 0.010 0.000 0.282 48 I C -0.279 175.843 176.117 0.008 0.000 1.207 48 I CA -0.144 61.164 61.300 0.013 0.000 1.449 48 I CB 0.343 38.351 38.000 0.014 0.000 1.121 48 I HN -1.095 6.978 8.210 0.026 0.152 0.442 49 Q N 2.582 122.389 119.800 0.012 0.000 2.247 49 Q HA -0.216 4.128 4.340 0.006 0.000 0.288 49 Q C -0.886 175.118 176.000 0.006 0.000 1.079 49 Q CA 0.816 56.624 55.803 0.009 0.000 0.932 49 Q CB 0.029 28.773 28.738 0.011 0.000 1.133 49 Q HN -0.288 7.790 8.270 0.016 0.201 0.377 50 K N 6.837 127.239 120.400 0.004 0.000 2.156 50 K HA 0.356 4.678 4.320 0.004 0.000 0.250 50 K C -1.862 174.740 176.600 0.003 0.000 0.955 50 K CA -3.595 52.694 56.287 0.003 0.000 0.855 50 K CB 0.242 32.742 32.500 0.000 0.000 1.101 50 K HN -0.123 8.128 8.250 0.002 0.000 0.434 51 P HA -0.050 4.372 4.420 0.003 0.000 0.271 51 P C 0.746 178.047 177.300 0.002 0.000 1.226 51 P CA 0.798 63.900 63.100 0.003 0.000 0.765 51 P CB -0.231 31.470 31.700 0.003 0.000 0.835 52 G N 3.057 111.858 108.800 0.001 0.000 2.179 52 G HA2 -0.421 3.539 3.960 0.001 0.000 0.260 52 G HA3 -0.421 3.539 3.960 0.000 0.000 0.260 52 G C -1.171 173.729 174.900 -0.000 0.000 0.977 52 G CA -0.065 45.035 45.100 0.001 0.000 0.641 52 G HN 0.500 8.792 8.290 0.002 0.000 0.533 53 K N -0.384 120.016 120.400 -0.000 0.000 2.281 53 K HA 0.231 4.550 4.320 -0.002 0.000 0.242 53 K C -1.544 175.056 176.600 -0.000 0.000 0.971 53 K CA -1.380 54.907 56.287 -0.001 0.000 0.834 53 K CB 1.970 34.468 32.500 -0.002 0.000 1.181 53 K HN -0.634 7.547 8.250 0.001 0.069 0.435 54 K N 1.089 121.489 120.400 -0.001 0.000 2.244 54 K HA 0.220 4.540 4.320 0.001 0.000 0.260 54 K C -0.069 176.530 176.600 -0.001 0.000 0.951 54 K CA -0.985 55.302 56.287 -0.001 0.000 0.826 54 K CB 0.793 33.292 32.500 -0.001 0.000 1.108 54 K HN 0.229 8.478 8.250 -0.002 0.000 0.433 55 L N 4.003 125.227 121.223 0.001 0.000 2.397 55 L HA 0.044 4.384 4.340 -0.001 0.000 0.271 55 L C -0.146 176.726 176.870 0.003 0.000 1.148 55 L CA 0.269 55.111 54.840 0.002 0.000 0.825 55 L CB 0.818 42.881 42.059 0.006 0.000 1.117 55 L HN 0.304 8.535 8.230 0.002 0.000 0.456 56 S N 0.142 115.844 115.700 0.004 0.000 2.621 56 S HA 0.174 4.648 4.470 0.006 0.000 0.302 56 S C -0.023 174.590 174.600 0.023 0.000 1.093 56 S CA -1.172 57.032 58.200 0.008 0.000 1.017 56 S CB 2.970 66.171 63.200 0.001 0.000 1.077 56 S HN -0.088 8.223 8.310 0.001 0.000 0.517 57 D N 3.477 123.892 120.400 0.025 0.000 2.265 57 D HA -0.224 4.431 4.640 0.025 0.000 0.208 57 D C 0.648 177.013 176.300 0.108 0.000 0.977 57 D CA 3.041 57.063 54.000 0.037 0.000 0.871 57 D CB -0.210 40.599 40.800 0.015 0.000 0.925 57 D HN 0.435 8.815 8.370 0.016 0.000 0.485 58 L N -4.017 117.262 121.223 0.093 0.000 2.141 58 L HA -0.130 4.363 4.340 0.255 0.000 0.209 58 L C 1.317 178.205 176.870 0.031 0.000 1.094 58 L CA 2.377 57.282 54.840 0.110 0.000 0.763 58 L CB -0.437 41.618 42.059 -0.008 0.000 0.908 58 L HN -0.274 7.935 8.230 0.045 0.048 0.437 59 E N -5.036 115.180 120.200 0.027 0.000 2.447 59 E HA 0.124 4.352 4.350 -0.203 0.000 0.204 59 E C 0.110 176.765 176.600 0.092 0.000 0.977 59 E CA -0.781 55.601 56.400 -0.031 0.000 0.950 59 E CB 1.402 31.071 29.700 -0.052 0.000 0.975 59 E HN -0.441 7.800 8.360 0.036 0.141 0.496 60 R N 0.717 121.286 120.500 0.115 0.000 2.538 60 R HA -0.200 4.404 4.340 0.048 -0.235 0.282 60 R C -0.274 176.063 176.300 0.062 0.000 1.009 60 R CA 0.625 56.765 56.100 0.067 0.000 1.063 60 R CB 0.346 30.661 30.300 0.025 0.000 0.945 60 R HN -0.177 7.964 8.270 0.106 0.193 0.414 61 V N 8.772 128.716 119.914 0.050 0.000 2.293 61 V HA 0.228 4.339 4.120 -0.014 0.000 0.275 61 V C -1.364 174.746 176.094 0.027 0.000 1.021 61 V CA -1.145 61.188 62.300 0.056 0.000 0.815 61 V CB 0.688 32.614 31.823 0.171 0.000 1.025 61 V HN 0.468 9.070 8.190 0.050 -0.382 0.448 62 T N 2.223 116.766 114.554 -0.019 0.000 2.862 62 T HA 0.276 4.620 4.350 -0.009 0.000 0.276 62 T C 0.943 175.651 174.700 0.014 0.000 0.974 62 T CA -2.015 60.077 62.100 -0.014 0.000 0.966 62 T CB 2.079 70.921 68.868 -0.042 0.000 1.072 62 T HN -0.263 7.928 8.240 -0.082 0.000 0.538 63 S N 1.475 117.175 115.700 -0.001 0.000 2.383 63 S HA -0.251 4.212 4.470 -0.011 0.000 0.229 63 S C 1.921 176.544 174.600 0.038 0.000 1.030 63 S CA 3.135 61.334 58.200 -0.002 0.000 1.002 63 S CB -0.527 62.656 63.200 -0.028 0.000 0.829 63 S HN 0.442 8.744 8.310 -0.013 0.000 0.467 64 L N 1.650 122.895 121.223 0.037 0.000 2.109 64 L HA -0.154 4.251 4.340 0.109 0.000 0.207 64 L C 1.006 177.967 176.870 0.152 0.000 1.086 64 L CA 2.267 57.158 54.840 0.085 0.000 0.760 64 L CB -0.331 41.749 42.059 0.035 0.000 0.910 64 L HN -0.618 7.600 8.230 0.008 0.017 0.437 65 K N -0.793 119.662 120.400 0.092 0.000 2.057 65 K HA -0.372 4.007 4.320 0.098 0.000 0.207 65 K C 2.516 179.379 176.600 0.438 0.000 1.049 65 K CA 3.676 60.052 56.287 0.148 0.000 0.931 65 K CB -0.246 32.208 32.500 -0.077 0.000 0.714 65 K HN -0.772 7.412 8.250 0.030 0.084 0.440 66 V N -0.183 119.941 119.914 0.350 0.000 2.407 66 V HA -0.432 3.956 4.120 0.445 0.000 0.248 66 V C 1.899 178.217 176.094 0.373 0.000 1.055 66 V CA 3.996 66.496 62.300 0.333 0.000 1.049 66 V CB 0.062 31.922 31.823 0.062 0.000 0.662 66 V HN -0.392 7.933 8.190 0.224 0.000 0.455 67 Y N 0.215 120.601 120.300 0.143 0.000 2.242 67 Y HA -0.432 4.170 4.550 0.088 0.000 0.291 67 Y C 1.564 177.620 175.900 0.260 0.000 1.137 67 Y CA 3.258 61.444 58.100 0.143 0.000 1.181 67 Y CB -0.148 38.353 38.460 0.070 0.000 0.989 67 Y HN -0.606 7.786 8.280 0.325 0.083 0.527 68 N N -0.555 118.304 118.700 0.265 0.000 2.120 68 N HA -0.425 4.338 4.740 0.039 0.000 0.188 68 N C 1.986 177.629 175.510 0.222 0.000 1.024 68 N CA 3.832 56.993 53.050 0.185 0.000 0.852 68 N CB -0.308 38.329 38.487 0.250 0.000 1.003 68 N HN -0.355 8.155 8.380 0.355 0.083 0.424 69 W N 1.489 122.909 121.300 0.199 0.000 2.381 69 W HA -0.359 4.324 4.660 0.038 0.000 0.301 69 W C 1.427 177.957 176.519 0.018 0.000 1.205 69 W CA 3.939 61.316 57.345 0.054 0.000 1.285 69 W CB 0.024 29.361 29.460 -0.206 0.000 1.133 69 W HN -0.417 8.140 8.180 0.629 0.000 0.521 70 F N -1.560 118.572 119.950 0.303 0.000 2.102 70 F HA -0.556 4.204 4.527 0.389 0.000 0.298 70 F C 1.931 177.677 175.800 -0.089 0.000 1.105 70 F CA 3.883 62.023 58.000 0.234 0.000 1.239 70 F CB -0.537 38.623 39.000 0.266 0.000 0.991 70 F HN -0.189 8.668 8.300 0.928 0.000 0.474 71 A N -1.711 121.066 122.820 -0.072 0.000 1.940 71 A HA -0.427 3.782 4.320 -0.185 0.000 0.219 71 A C 1.927 179.403 177.584 -0.180 0.000 1.176 71 A CA 3.322 55.230 52.037 -0.214 0.000 0.631 71 A CB -1.059 17.707 19.000 -0.390 0.000 0.814 71 A HN 0.520 8.620 8.150 -0.084 0.000 0.446 72 N N -2.378 116.182 118.700 -0.233 0.000 2.166 72 N HA -0.271 4.355 4.740 -0.190 0.000 0.186 72 N C 2.097 177.381 175.510 -0.377 0.000 1.019 72 N CA 3.175 56.055 53.050 -0.283 0.000 0.856 72 N CB -0.079 38.210 38.487 -0.329 0.000 0.993 72 N HN -0.358 7.794 8.380 -0.211 0.101 0.426 73 R N -0.053 120.116 120.500 -0.550 0.000 2.062 73 R HA -0.204 3.773 4.340 -0.605 0.000 0.229 73 R C 1.961 178.091 176.300 -0.283 0.000 1.128 73 R CA 2.279 58.012 56.100 -0.613 0.000 0.960 73 R CB -0.374 29.252 30.300 -1.123 0.000 0.855 73 R HN -0.781 7.013 8.270 -0.606 0.112 0.432 74 R N -1.219 119.234 120.500 -0.078 0.000 2.083 74 R HA -0.400 4.011 4.340 0.118 0.000 0.237 74 R C 2.527 178.810 176.300 -0.028 0.000 1.137 74 R CA 3.763 59.875 56.100 0.020 0.000 0.951 74 R CB -0.293 29.984 30.300 -0.039 0.000 0.851 74 R HN 0.162 8.399 8.270 -0.056 0.000 0.434 75 K N -1.850 118.511 120.400 -0.065 0.000 2.155 75 K HA -0.218 4.092 4.320 -0.017 0.000 0.203 75 K C 2.062 178.619 176.600 -0.072 0.000 1.052 75 K CA 3.093 59.350 56.287 -0.051 0.000 0.948 75 K CB -0.445 32.022 32.500 -0.055 0.000 0.728 75 K HN 0.082 8.275 8.250 -0.095 0.000 0.448 76 E N 0.856 120.982 120.200 -0.123 0.000 2.107 76 E HA -0.214 4.074 4.350 -0.104 0.000 0.191 76 E C 2.544 179.080 176.600 -0.107 0.000 0.982 76 E CA 2.818 59.139 56.400 -0.131 0.000 0.809 76 E CB -0.044 29.535 29.700 -0.201 0.000 0.756 76 E HN -0.381 7.772 8.360 -0.162 0.110 0.459 77 I N -3.899 116.608 120.570 -0.106 0.000 2.333 77 I HA -0.196 3.926 4.170 -0.081 0.000 0.246 77 I C 1.638 177.737 176.117 -0.030 0.000 1.106 77 I CA 2.945 64.203 61.300 -0.071 0.000 1.411 77 I CB 0.079 38.042 38.000 -0.060 0.000 1.082 77 I HN 0.133 8.270 8.210 -0.122 0.000 0.420 78 K N 0.031 120.423 120.400 -0.013 0.000 2.097 78 K HA -0.299 4.029 4.320 0.015 0.000 0.205 78 K C 2.172 178.770 176.600 -0.004 0.000 1.050 78 K CA 2.593 58.884 56.287 0.007 0.000 0.938 78 K CB -0.773 31.743 32.500 0.027 0.000 0.718 78 K HN 0.074 8.313 8.250 -0.018 0.000 0.442 79 R N -0.662 119.827 120.500 -0.017 0.000 2.096 79 R HA -0.328 4.006 4.340 -0.010 0.000 0.235 79 R C 2.006 178.293 176.300 -0.020 0.000 1.127 79 R CA 3.130 59.219 56.100 -0.018 0.000 0.968 79 R CB -0.040 30.244 30.300 -0.028 0.000 0.861 79 R HN 0.118 8.263 8.270 -0.027 0.109 0.440 80 R N -0.718 119.766 120.500 -0.028 0.000 2.148 80 R HA -0.146 4.178 4.340 -0.025 0.000 0.223 80 R C 1.320 177.610 176.300 -0.017 0.000 1.088 80 R CA 2.446 58.529 56.100 -0.027 0.000 0.985 80 R CB -0.253 30.024 30.300 -0.038 0.000 0.880 80 R HN -0.567 7.666 8.270 -0.035 0.015 0.451 81 A N -2.347 120.466 122.820 -0.012 0.000 2.067 81 A HA -0.084 4.233 4.320 -0.006 0.000 0.217 81 A C 0.894 178.478 177.584 -0.001 0.000 1.156 81 A CA 1.530 53.564 52.037 -0.004 0.000 0.683 81 A CB 0.059 19.061 19.000 0.003 0.000 0.808 81 A HN -0.265 7.735 8.150 -0.012 0.142 0.455 82 N N -2.190 116.509 118.700 -0.002 0.000 2.513 82 N HA 0.039 4.780 4.740 0.002 0.000 0.196 82 N C 0.572 176.081 175.510 -0.003 0.000 1.041 82 N CA 0.553 53.604 53.050 0.000 0.000 0.916 82 N CB 2.112 40.601 38.487 0.003 0.000 1.172 82 N HN -0.762 7.472 8.380 -0.004 0.143 0.444 83 I N -1.170 119.397 120.570 -0.006 0.000 6.833 83 I HA -0.418 3.772 4.170 -0.009 -0.026 0.126 83 I C -0.481 175.633 176.117 -0.004 0.000 1.810 83 I CA 0.498 61.794 61.300 -0.007 0.000 2.119 83 I CB -2.806 35.188 38.000 -0.009 0.000 3.512 83 I HN 0.254 8.361 8.210 -0.007 0.099 0.194 84 A N 1.706 124.525 122.820 -0.003 0.000 2.958 84 A HA -0.050 4.269 4.320 -0.001 0.000 0.247 84 A C -1.316 176.267 177.584 -0.002 0.000 1.679 84 A CA -0.045 51.991 52.037 -0.001 0.000 1.345 84 A CB -1.800 17.201 19.000 0.001 0.000 1.013 84 A HN 0.369 8.517 8.150 -0.002 0.000 0.641 85 A N -0.099 122.719 122.820 -0.003 0.000 2.385 85 A HA 0.318 4.636 4.320 -0.002 0.000 0.290 85 A C -0.872 176.710 177.584 -0.003 0.000 1.094 85 A CA 0.048 52.083 52.037 -0.003 0.000 0.729 85 A CB 1.328 20.325 19.000 -0.005 0.000 1.194 85 A HN -0.078 7.967 8.150 -0.004 0.102 0.442 86 I N 3.519 124.088 120.570 -0.002 0.000 3.718 86 I HA -0.008 4.160 4.170 -0.003 0.000 0.297 86 I C 0.615 176.731 176.117 -0.002 0.000 1.220 86 I CA -0.697 60.602 61.300 -0.002 0.000 1.381 86 I CB 0.499 38.498 38.000 -0.002 0.000 1.238 86 I HN 0.236 8.445 8.210 -0.002 0.000 0.448 87 L N -0.226 120.996 121.223 -0.002 0.000 2.477 87 L HA -0.215 4.124 4.340 -0.001 0.000 0.289 87 L C -0.279 176.590 176.870 -0.002 0.000 1.279 87 L CA -0.079 54.760 54.840 -0.001 0.000 0.825 87 L CB 0.303 42.361 42.059 -0.001 0.000 1.085 87 L HN -0.537 7.692 8.230 -0.001 0.000 0.548 88 E N -0.402 119.797 120.200 -0.002 0.000 2.373 88 E HA -0.086 4.263 4.350 -0.003 0.000 0.267 88 E C -0.829 175.769 176.600 -0.002 0.000 1.032 88 E CA 0.270 56.669 56.400 -0.002 0.000 0.889 88 E CB 0.471 30.170 29.700 -0.002 0.000 0.984 88 E HN -0.107 8.252 8.360 -0.001 0.000 0.425 89 S N 1.853 117.551 115.700 -0.003 0.000 2.562 89 S HA 0.071 4.539 4.470 -0.003 0.000 0.274 89 S C -0.909 173.688 174.600 -0.004 0.000 1.160 89 S CA -0.091 58.107 58.200 -0.003 0.000 0.933 89 S CB 1.228 64.425 63.200 -0.004 0.000 1.100 89 S HN 0.048 8.356 8.310 -0.003 0.000 0.468 90 S N 4.980 120.678 115.700 -0.003 0.000 2.474 90 S HA 0.238 4.705 4.470 -0.004 0.000 0.320 90 S C -0.947 173.651 174.600 -0.004 0.000 1.067 90 S CA -0.011 58.187 58.200 -0.003 0.000 1.127 90 S CB 0.347 63.545 63.200 -0.002 0.000 0.971 90 S HN 0.331 8.640 8.310 -0.003 0.000 0.472 91 G N 3.034 111.830 108.800 -0.006 0.000 2.617 91 G HA2 0.391 4.348 3.960 -0.005 0.000 0.306 91 G HA3 0.391 4.346 3.960 -0.008 0.000 0.306 91 G C -1.733 173.163 174.900 -0.007 0.000 1.360 91 G CA -1.224 43.872 45.100 -0.007 0.000 0.983 91 G HN -0.066 8.220 8.290 -0.006 0.000 0.496 92 P HA -0.009 4.408 4.420 -0.006 0.000 0.223 92 P C -0.653 176.642 177.300 -0.010 0.000 1.151 92 P CA -0.065 63.031 63.100 -0.007 0.000 0.787 92 P CB 0.278 31.975 31.700 -0.005 0.000 0.788 93 S N 1.683 117.375 115.700 -0.012 0.000 2.593 93 S HA -0.196 4.263 4.470 -0.018 0.000 0.303 93 S C -0.330 174.260 174.600 -0.016 0.000 1.267 93 S CA 0.918 59.108 58.200 -0.017 0.000 1.047 93 S CB 0.669 63.857 63.200 -0.021 0.000 0.777 93 S HN -0.344 7.915 8.310 -0.012 0.044 0.498 94 S N 4.300 119.989 115.700 -0.019 0.000 2.532 94 S HA 0.108 4.569 4.470 -0.015 0.000 0.301 94 S C 0.395 174.983 174.600 -0.021 0.000 1.083 94 S CA -0.414 57.775 58.200 -0.017 0.000 1.025 94 S CB 2.161 65.352 63.200 -0.015 0.000 1.056 94 S HN -0.129 8.168 8.310 -0.021 0.000 0.494 95 G N 0.000 108.789 108.800 -0.019 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 95 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 95 G HN 0.000 8.280 8.290 -0.016 0.000 0.925