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 3ko0_1_D DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 C N -0.502 118.803 119.300 0.009 0.000 2.608 3 C HA 0.343 4.804 4.460 0.003 0.000 0.407 3 C C -0.903 174.093 174.990 0.010 0.000 1.322 3 C CA 0.093 59.115 59.018 0.008 0.000 1.778 3 C CB -0.890 26.853 27.740 0.005 0.000 2.654 3 C HN 0.655 nan 8.230 nan 0.000 0.622 4 P HA -0.087 nan 4.420 nan 0.000 0.220 4 P C 1.560 178.868 177.300 0.013 0.000 1.148 4 P CA 0.678 63.786 63.100 0.013 0.000 0.803 4 P CB -0.048 31.659 31.700 0.011 0.000 0.782 5 L N -0.141 121.087 121.223 0.008 0.000 2.131 5 L HA -0.009 4.333 4.340 0.003 0.000 0.206 5 L C 2.080 178.959 176.870 0.015 0.000 1.087 5 L CA 1.776 56.621 54.840 0.008 0.000 0.767 5 L CB -0.931 41.127 42.059 -0.002 0.000 0.917 5 L HN -0.143 nan 8.230 nan 0.000 0.441 6 E N -0.589 119.621 120.200 0.015 0.000 2.072 6 E HA -0.223 4.128 4.350 0.003 0.000 0.191 6 E C 2.019 178.637 176.600 0.029 0.000 0.985 6 E CA 0.892 57.304 56.400 0.020 0.000 0.801 6 E CB -0.063 29.645 29.700 0.015 0.000 0.750 6 E HN 0.302 nan 8.360 nan 0.000 0.452 7 K N 0.456 120.872 120.400 0.027 0.000 2.097 7 K HA -0.112 4.209 4.320 0.003 0.000 0.206 7 K C 2.034 178.662 176.600 0.045 0.000 1.049 7 K CA 1.004 57.312 56.287 0.035 0.000 0.933 7 K CB -0.056 32.462 32.500 0.030 0.000 0.717 7 K HN 0.064 nan 8.250 nan 0.000 0.442 8 A N 1.172 124.015 122.820 0.040 0.000 1.898 8 A HA -0.116 4.205 4.320 0.003 0.000 0.216 8 A C 2.190 179.811 177.584 0.063 0.000 1.181 8 A CA 1.099 53.163 52.037 0.045 0.000 0.620 8 A CB -0.474 18.544 19.000 0.029 0.000 0.819 8 A HN 0.255 nan 8.150 nan 0.000 0.442 9 L N -0.568 120.691 121.223 0.059 0.000 2.093 9 L HA -0.163 4.178 4.340 0.003 0.000 0.208 9 L C 2.375 179.311 176.870 0.110 0.000 1.085 9 L CA 1.440 56.330 54.840 0.082 0.000 0.755 9 L CB -0.501 41.597 42.059 0.065 0.000 0.904 9 L HN 0.391 nan 8.230 nan 0.000 0.435 10 D N 0.099 120.550 120.400 0.085 0.000 2.092 10 D HA -0.166 4.476 4.640 0.003 0.000 0.193 10 D C 2.142 178.516 176.300 0.123 0.000 0.994 10 D CA 1.357 55.410 54.000 0.088 0.000 0.828 10 D CB 0.036 40.871 40.800 0.059 0.000 0.963 10 D HN 0.032 nan 8.370 nan 0.000 0.450 11 V N 0.555 120.541 119.914 0.119 0.000 2.343 11 V HA -0.254 3.868 4.120 0.003 0.000 0.247 11 V C 2.676 178.896 176.094 0.210 0.000 1.051 11 V CA 1.715 64.100 62.300 0.142 0.000 1.036 11 V CB -0.488 31.403 31.823 0.113 0.000 0.654 11 V HN 0.302 nan 8.190 nan 0.000 0.451 12 M N -0.639 119.090 119.600 0.216 0.000 2.108 12 M HA -0.155 4.326 4.480 0.003 0.000 0.261 12 M C 2.157 178.761 176.300 0.507 0.000 1.066 12 M CA 1.674 57.159 55.300 0.309 0.000 1.107 12 M CB -0.474 32.250 32.600 0.207 0.000 1.356 12 M HN 0.259 nan 8.290 nan 0.000 0.406 13 V N -1.094 119.086 119.914 0.444 0.000 2.535 13 V HA -0.126 3.995 4.120 0.003 0.000 0.246 13 V C 2.269 178.639 176.094 0.459 0.000 1.045 13 V CA 1.536 64.157 62.300 0.535 0.000 1.058 13 V CB -0.330 31.671 31.823 0.296 0.000 0.689 13 V HN 0.379 nan 8.190 nan 0.000 0.461 14 S N 0.083 115.966 115.700 0.305 0.000 2.383 14 S HA -0.184 4.288 4.470 0.003 0.000 0.227 14 S C 2.119 176.879 174.600 0.267 0.000 1.026 14 S CA 1.897 60.243 58.200 0.243 0.000 0.981 14 S CB -0.361 62.927 63.200 0.146 0.000 0.818 14 S HN 0.674 nan 8.310 nan 0.000 0.472 15 T N 1.970 116.702 114.554 0.296 0.000 2.684 15 T HA -0.122 4.229 4.350 0.003 0.000 0.267 15 T C 1.425 176.306 174.700 0.302 0.000 1.036 15 T CA 1.422 63.712 62.100 0.317 0.000 1.148 15 T CB -0.559 68.527 68.868 0.364 0.000 0.863 15 T HN 0.436 nan 8.240 nan 0.000 0.436 16 F N 1.874 121.862 119.950 0.064 0.000 2.087 16 F HA -0.270 4.258 4.527 0.002 0.000 0.299 16 F C 2.485 178.202 175.800 -0.138 0.000 1.100 16 F CA 1.737 59.577 58.000 -0.267 0.000 1.226 16 F CB -0.353 38.304 39.000 -0.571 0.000 0.983 16 F HN 0.333 nan 8.300 nan 0.000 0.479 17 H N -0.255 118.889 119.070 0.123 0.000 2.470 17 H HA -0.074 4.484 4.556 0.003 0.000 0.289 17 H C 2.235 177.508 175.328 -0.092 0.000 1.033 17 H CA 1.146 57.209 56.048 0.025 0.000 1.331 17 H CB -0.287 29.569 29.762 0.158 0.000 1.414 17 H HN 0.360 nan 8.280 nan 0.000 0.545 18 K N 0.849 121.245 120.400 -0.008 0.000 2.152 18 K HA -0.188 4.134 4.320 0.003 0.000 0.206 18 K C 1.110 177.436 176.600 -0.457 0.000 1.048 18 K CA 1.522 57.677 56.287 -0.220 0.000 0.933 18 K CB 0.075 32.425 32.500 -0.250 0.000 0.721 18 K HN 0.239 nan 8.250 nan 0.000 0.447 19 Y N -0.136 120.058 120.300 -0.175 0.000 2.464 19 Y HA -0.012 4.540 4.550 0.003 0.000 0.288 19 Y C 2.714 178.436 175.900 -0.297 0.000 1.133 19 Y CA 0.782 58.757 58.100 -0.208 0.000 1.223 19 Y CB -0.149 38.196 38.460 -0.191 0.000 1.187 19 Y HN 0.173 nan 8.280 nan 0.000 0.539 20 S N -0.327 115.144 115.700 -0.382 0.000 2.419 20 S HA -0.134 4.337 4.470 0.003 0.000 0.235 20 S C 2.127 176.580 174.600 -0.245 0.000 1.019 20 S CA 1.303 59.241 58.200 -0.437 0.000 0.982 20 S CB -0.971 61.741 63.200 -0.812 0.000 0.789 20 S HN 0.439 nan 8.310 nan 0.000 0.490 21 G N 1.910 110.595 108.800 -0.192 0.000 2.623 21 G HA2 0.020 3.982 3.960 0.003 0.000 0.214 21 G HA3 0.020 3.982 3.960 0.003 0.000 0.214 21 G C 1.500 176.317 174.900 -0.139 0.000 1.138 21 G CA 0.216 45.223 45.100 -0.155 0.000 0.794 21 G HN 0.617 nan 8.290 nan 0.000 0.535 22 K N 0.760 121.084 120.400 -0.126 0.000 2.057 22 K HA -0.031 4.290 4.320 0.003 0.000 0.207 22 K C 0.388 176.937 176.600 -0.085 0.000 1.049 22 K CA 0.930 57.158 56.287 -0.098 0.000 0.931 22 K CB -0.144 32.308 32.500 -0.079 0.000 0.714 22 K HN 0.540 nan 8.250 nan 0.000 0.440 23 E N -0.599 119.548 120.200 -0.088 0.000 2.383 23 E HA 0.457 4.808 4.350 0.003 0.000 0.275 23 E C 0.087 176.639 176.600 -0.081 0.000 0.918 23 E CA -0.700 55.655 56.400 -0.075 0.000 0.764 23 E CB 1.820 31.486 29.700 -0.057 0.000 1.252 23 E HN 0.115 nan 8.360 nan 0.000 0.449 24 G N 2.265 111.024 108.800 -0.068 0.000 2.634 24 G HA2 -0.344 3.617 3.960 0.003 0.000 0.309 24 G HA3 -0.344 3.617 3.960 0.003 0.000 0.309 24 G C -0.175 174.675 174.900 -0.084 0.000 1.265 24 G CA 0.550 45.613 45.100 -0.061 0.000 0.998 24 G HN 0.770 nan 8.290 nan 0.000 0.551 25 D N 1.073 121.433 120.400 -0.067 0.000 2.450 25 D HA 0.175 4.816 4.640 0.003 0.000 0.247 25 D C 1.574 177.774 176.300 -0.166 0.000 1.162 25 D CA 0.191 54.142 54.000 -0.082 0.000 0.879 25 D CB 0.872 41.672 40.800 -0.001 0.000 1.163 25 D HN 0.434 nan 8.370 nan 0.000 0.472 26 K N 2.453 122.636 120.400 -0.362 0.000 2.288 26 K HA -0.065 4.256 4.320 0.003 0.000 0.201 26 K C 0.787 177.089 176.600 -0.497 0.000 1.048 26 K CA 0.838 56.794 56.287 -0.551 0.000 0.956 26 K CB 0.157 32.113 32.500 -0.908 0.000 0.746 26 K HN 0.389 nan 8.250 nan 0.000 0.461 27 F N 0.697 120.703 119.950 0.093 0.000 2.639 27 F HA 0.298 4.826 4.527 0.002 0.000 0.302 27 F C -0.118 175.826 175.800 0.241 0.000 1.097 27 F CA -0.288 57.826 58.000 0.190 0.000 1.294 27 F CB 0.268 39.391 39.000 0.206 0.000 1.027 27 F HN -0.332 nan 8.300 nan 0.000 0.550 28 K N 0.610 121.126 120.400 0.194 0.000 2.502 28 K HA 0.540 4.861 4.320 0.003 0.000 0.257 28 K C -1.087 175.505 176.600 -0.012 0.000 0.938 28 K CA -0.818 55.583 56.287 0.191 0.000 0.819 28 K CB 3.022 35.615 32.500 0.156 0.000 1.333 28 K HN -0.083 nan 8.250 nan 0.000 0.434 29 L N 3.461 124.671 121.223 -0.022 0.000 2.313 29 L HA 0.185 4.527 4.340 0.003 0.000 0.282 29 L C 0.440 177.290 176.870 -0.033 0.000 1.092 29 L CA -0.654 54.132 54.840 -0.090 0.000 0.831 29 L CB 0.021 42.032 42.059 -0.080 0.000 1.159 29 L HN 0.676 nan 8.230 nan 0.000 0.442 30 N N 3.049 121.719 118.700 -0.050 0.000 2.448 30 N HA 0.123 4.864 4.740 0.003 0.000 0.274 30 N C 0.768 176.241 175.510 -0.062 0.000 1.239 30 N CA -0.791 52.233 53.050 -0.042 0.000 0.982 30 N CB 0.465 38.927 38.487 -0.042 0.000 1.199 30 N HN 0.521 nan 8.380 nan 0.000 0.576 31 K N -0.463 119.894 120.400 -0.070 0.000 2.059 31 K HA -0.259 4.063 4.320 0.003 0.000 0.212 31 K C 1.411 177.920 176.600 -0.152 0.000 1.050 31 K CA 2.442 58.663 56.287 -0.111 0.000 0.927 31 K CB -0.638 31.798 32.500 -0.107 0.000 0.714 31 K HN 0.689 nan 8.250 nan 0.000 0.447 32 S N -0.123 115.505 115.700 -0.120 0.000 2.436 32 S HA -0.042 4.429 4.470 0.003 0.000 0.228 32 S C 1.631 176.180 174.600 -0.084 0.000 1.014 32 S CA 0.720 58.849 58.200 -0.119 0.000 0.950 32 S CB 0.028 63.178 63.200 -0.083 0.000 0.784 32 S HN 0.474 nan 8.310 nan 0.000 0.504 33 E N 0.632 120.794 120.200 -0.063 0.000 2.208 33 E HA 0.037 4.389 4.350 0.003 0.000 0.193 33 E C 1.845 178.396 176.600 -0.082 0.000 0.988 33 E CA 0.664 57.050 56.400 -0.025 0.000 0.828 33 E CB -0.198 29.478 29.700 -0.040 0.000 0.763 33 E HN 0.370 nan 8.360 nan 0.000 0.478 34 L N 1.685 122.847 121.223 -0.101 0.000 2.044 34 L HA -0.132 4.209 4.340 0.003 0.000 0.205 34 L C 2.149 178.961 176.870 -0.096 0.000 1.075 34 L CA 1.762 56.546 54.840 -0.094 0.000 0.747 34 L CB -0.391 41.624 42.059 -0.073 0.000 0.903 34 L HN -0.114 nan 8.230 nan 0.000 0.435 35 K N 0.338 120.632 120.400 -0.177 0.000 2.044 35 K HA -0.243 4.078 4.320 0.003 0.000 0.210 35 K C 1.878 178.454 176.600 -0.039 0.000 1.049 35 K CA 2.249 58.410 56.287 -0.210 0.000 0.927 35 K CB -0.245 31.977 32.500 -0.462 0.000 0.713 35 K HN 0.563 nan 8.250 nan 0.000 0.443 36 E N 0.831 120.977 120.200 -0.090 0.000 2.031 36 E HA -0.197 4.155 4.350 0.003 0.000 0.193 36 E C 2.227 178.612 176.600 -0.358 0.000 0.994 36 E CA 1.281 57.624 56.400 -0.094 0.000 0.800 36 E CB -0.244 29.485 29.700 0.048 0.000 0.752 36 E HN 0.277 nan 8.360 nan 0.000 0.447 37 L N 1.075 121.886 121.223 -0.687 0.000 1.989 37 L HA -0.234 4.108 4.340 0.003 0.000 0.211 37 L C 2.348 179.075 176.870 -0.239 0.000 1.071 37 L CA 1.318 55.642 54.840 -0.860 0.000 0.749 37 L CB -0.193 41.505 42.059 -0.602 0.000 0.890 37 L HN 0.153 nan 8.230 nan 0.000 0.431 38 L N -0.744 120.459 121.223 -0.033 0.000 2.013 38 L HA -0.259 4.082 4.340 0.003 0.000 0.212 38 L C 2.478 179.426 176.870 0.131 0.000 1.073 38 L CA 2.061 56.986 54.840 0.142 0.000 0.753 38 L CB -0.993 41.228 42.059 0.270 0.000 0.890 38 L HN 0.333 nan 8.230 nan 0.000 0.432 39 T N -1.106 113.514 114.554 0.109 0.000 2.857 39 T HA -0.095 4.256 4.350 0.003 0.000 0.266 39 T C 2.032 176.775 174.700 0.073 0.000 1.048 39 T CA 1.099 63.266 62.100 0.111 0.000 1.139 39 T CB -0.022 68.927 68.868 0.136 0.000 0.874 39 T HN 0.293 nan 8.240 nan 0.000 0.455 40 R N 0.301 120.824 120.500 0.039 0.000 2.175 40 R HA 0.149 4.490 4.340 0.003 0.000 0.202 40 R C 2.258 178.605 176.300 0.080 0.000 1.018 40 R CA 0.550 56.693 56.100 0.070 0.000 1.029 40 R CB 0.225 30.596 30.300 0.119 0.000 0.959 40 R HN 0.252 nan 8.270 nan 0.000 0.480 41 E N 0.295 120.525 120.200 0.051 0.000 2.276 41 E HA 0.072 4.424 4.350 0.003 0.000 0.193 41 E C 0.437 177.093 176.600 0.094 0.000 0.983 41 E CA 0.653 57.105 56.400 0.087 0.000 0.861 41 E CB 0.625 30.386 29.700 0.102 0.000 0.817 41 E HN 0.229 nan 8.360 nan 0.000 0.485 42 L N 1.816 123.104 121.223 0.108 0.000 2.783 42 L HA 0.214 4.556 4.340 0.003 0.000 0.265 42 L C -1.944 175.033 176.870 0.178 0.000 1.398 42 L CA -1.103 53.822 54.840 0.141 0.000 0.802 42 L CB 1.461 43.617 42.059 0.162 0.000 1.126 42 L HN -0.122 nan 8.230 nan 0.000 0.529 43 P HA -0.064 nan 4.420 nan 0.000 0.217 43 P C 1.525 178.869 177.300 0.074 0.000 1.151 43 P CA 1.015 64.168 63.100 0.088 0.000 0.828 43 P CB 0.401 32.138 31.700 0.062 0.000 0.788 44 S N -0.946 114.804 115.700 0.084 0.000 2.382 44 S HA -0.144 4.327 4.470 0.003 0.000 0.228 44 S C 1.588 176.237 174.600 0.081 0.000 1.027 44 S CA 0.992 59.229 58.200 0.062 0.000 0.991 44 S CB -1.132 62.103 63.200 0.059 0.000 0.823 44 S HN 0.132 nan 8.310 nan 0.000 0.469 45 F N 1.998 121.952 119.950 0.007 0.000 2.113 45 F HA 0.028 4.556 4.527 0.002 0.000 0.297 45 F C 1.882 177.685 175.800 0.006 0.000 1.103 45 F CA 1.165 59.177 58.000 0.020 0.000 1.248 45 F CB -0.379 38.658 39.000 0.061 0.000 0.999 45 F HN 0.081 nan 8.300 nan 0.000 0.475 46 L N -0.030 121.172 121.223 -0.036 0.000 2.017 46 L HA 0.080 4.422 4.340 0.003 0.000 0.208 46 L C 1.000 177.716 176.870 -0.256 0.000 1.073 46 L CA 1.186 55.915 54.840 -0.184 0.000 0.745 46 L CB -1.180 40.852 42.059 -0.044 0.000 0.894 46 L HN 0.455 nan 8.230 nan 0.000 0.432 47 G N -1.009 107.699 108.800 -0.154 0.000 2.770 47 G HA2 -0.152 3.809 3.960 0.003 0.000 0.686 47 G HA3 -0.152 3.809 3.960 0.003 0.000 0.686 47 G C 0.143 174.988 174.900 -0.092 0.000 1.180 47 G CA -0.363 44.657 45.100 -0.133 0.000 0.767 47 G HN -0.045 nan 8.290 nan 0.000 0.646 48 K N -0.302 120.061 120.400 -0.063 0.000 2.063 48 K HA -0.052 4.269 4.320 0.003 0.000 0.208 48 K C 1.214 177.789 176.600 -0.041 0.000 1.048 48 K CA 1.097 57.361 56.287 -0.038 0.000 0.928 48 K CB 0.023 32.506 32.500 -0.028 0.000 0.713 48 K HN 0.428 nan 8.250 nan 0.000 0.442 49 R N 1.110 121.576 120.500 -0.056 0.000 2.534 49 R HA 0.175 4.517 4.340 0.003 0.000 0.301 49 R C -0.839 175.408 176.300 -0.090 0.000 0.961 49 R CA -0.152 55.916 56.100 -0.054 0.000 0.871 49 R CB 1.955 32.234 30.300 -0.035 0.000 1.170 49 R HN 0.101 nan 8.270 nan 0.000 0.446 50 T N -0.996 113.495 114.554 -0.104 0.000 2.829 50 T HA 0.187 4.538 4.350 0.003 0.000 0.280 50 T C 0.683 175.325 174.700 -0.097 0.000 0.999 50 T CA -0.882 61.118 62.100 -0.165 0.000 0.983 50 T CB 1.581 70.257 68.868 -0.320 0.000 0.968 50 T HN 0.452 nan 8.240 nan 0.000 0.446 51 D N 1.865 122.211 120.400 -0.091 0.000 2.117 51 D HA -0.174 4.468 4.640 0.003 0.000 0.197 51 D C 1.106 177.400 176.300 -0.009 0.000 0.987 51 D CA 1.531 55.504 54.000 -0.044 0.000 0.829 51 D CB -0.290 40.483 40.800 -0.045 0.000 0.961 51 D HN 0.997 nan 8.370 nan 0.000 0.460 52 E N -1.521 118.675 120.200 -0.007 0.000 4.129 52 E HA -0.311 4.041 4.350 0.003 0.000 0.354 52 E C 1.222 177.880 176.600 0.096 0.000 0.673 52 E CA 0.619 57.075 56.400 0.093 0.000 1.347 52 E CB -1.541 28.245 29.700 0.144 0.000 1.722 52 E HN 0.298 nan 8.360 nan 0.000 0.410 53 A N 0.918 123.765 122.820 0.044 0.000 1.933 53 A HA 0.165 4.487 4.320 0.003 0.000 0.218 53 A C 2.418 180.029 177.584 0.046 0.000 1.175 53 A CA 2.369 54.427 52.037 0.036 0.000 0.628 53 A CB -0.688 18.321 19.000 0.014 0.000 0.814 53 A HN 0.738 nan 8.150 nan 0.000 0.444 54 A N -1.388 121.447 122.820 0.025 0.000 1.933 54 A HA -0.065 4.257 4.320 0.003 0.000 0.218 54 A C 2.092 179.714 177.584 0.064 0.000 1.175 54 A CA 1.365 53.403 52.037 0.003 0.000 0.628 54 A CB -0.737 18.218 19.000 -0.075 0.000 0.814 54 A HN 0.559 nan 8.150 nan 0.000 0.444 55 F N -0.075 119.867 119.950 -0.014 0.000 2.134 55 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 55 F C 2.745 178.535 175.800 -0.016 0.000 1.097 55 F CA 1.568 59.560 58.000 -0.013 0.000 1.264 55 F CB 0.049 39.042 39.000 -0.012 0.000 1.001 55 F HN 0.406 nan 8.300 nan 0.000 0.479 56 Q N 1.580 121.505 119.800 0.208 0.000 2.084 56 Q HA -0.190 4.151 4.340 0.003 0.000 0.202 56 Q C 2.125 178.170 176.000 0.076 0.000 0.978 56 Q CA 2.687 58.549 55.803 0.098 0.000 0.844 56 Q CB -0.528 28.243 28.738 0.055 0.000 0.898 56 Q HN 0.268 nan 8.270 nan 0.000 0.426 57 K N 0.570 121.013 120.400 0.071 0.000 2.057 57 K HA -0.056 4.265 4.320 0.003 0.000 0.207 57 K C 1.964 178.591 176.600 0.044 0.000 1.049 57 K CA 1.318 57.632 56.287 0.045 0.000 0.931 57 K CB -1.301 31.217 32.500 0.031 0.000 0.714 57 K HN 0.331 nan 8.250 nan 0.000 0.440 58 L N 0.377 121.637 121.223 0.062 0.000 1.989 58 L HA -0.135 4.206 4.340 0.003 0.000 0.211 58 L C 2.614 179.490 176.870 0.009 0.000 1.071 58 L CA 2.984 57.855 54.840 0.052 0.000 0.749 58 L CB -0.635 41.482 42.059 0.097 0.000 0.890 58 L HN 0.604 nan 8.230 nan 0.000 0.431 59 M N -0.330 119.298 119.600 0.045 0.000 2.073 59 M HA -0.208 4.273 4.480 0.003 0.000 0.258 59 M C 2.365 178.660 176.300 -0.008 0.000 1.070 59 M CA 2.629 57.931 55.300 0.002 0.000 1.103 59 M CB -1.061 31.541 32.600 0.004 0.000 1.321 59 M HN 0.458 nan 8.290 nan 0.000 0.405 60 S N -0.673 115.031 115.700 0.007 0.000 2.453 60 S HA -0.072 4.399 4.470 0.003 0.000 0.231 60 S C 1.809 176.412 174.600 0.005 0.000 1.005 60 S CA 1.240 59.444 58.200 0.007 0.000 0.949 60 S CB -1.054 62.154 63.200 0.012 0.000 0.774 60 S HN 0.646 nan 8.310 nan 0.000 0.510 61 N N 1.495 120.197 118.700 0.003 0.000 2.069 61 N HA 0.012 4.754 4.740 0.003 0.000 0.191 61 N C 1.369 176.873 175.510 -0.009 0.000 1.031 61 N CA 1.145 54.197 53.050 0.003 0.000 0.852 61 N CB -0.490 38.001 38.487 0.007 0.000 1.018 61 N HN 0.272 nan 8.380 nan 0.000 0.423 62 L N 0.025 121.220 121.223 -0.046 0.000 2.240 62 L HA 0.028 4.370 4.340 0.003 0.000 0.211 62 L C 0.216 177.082 176.870 -0.006 0.000 1.106 62 L CA 0.961 55.767 54.840 -0.058 0.000 0.793 62 L CB -0.543 41.422 42.059 -0.157 0.000 0.927 62 L HN 0.141 nan 8.230 nan 0.000 0.446 63 D N -1.582 118.819 120.400 0.001 0.000 2.563 63 D HA 0.083 4.725 4.640 0.003 0.000 0.222 63 D C 1.120 177.432 176.300 0.020 0.000 1.145 63 D CA 0.192 54.203 54.000 0.017 0.000 1.001 63 D CB 0.462 41.270 40.800 0.015 0.000 1.049 63 D HN -0.009 nan 8.370 nan 0.000 0.515 64 S N 2.106 117.820 115.700 0.024 0.000 2.406 64 S HA -0.139 4.333 4.470 0.003 0.000 0.228 64 S C 1.665 176.279 174.600 0.023 0.000 1.020 64 S CA 0.518 58.731 58.200 0.022 0.000 0.965 64 S CB -0.154 63.060 63.200 0.023 0.000 0.798 64 S HN 0.672 nan 8.310 nan 0.000 0.488 65 N N 0.961 119.678 118.700 0.028 0.000 2.336 65 N HA -0.029 4.713 4.740 0.003 0.000 0.189 65 N C -0.250 175.275 175.510 0.026 0.000 1.113 65 N CA 0.110 53.176 53.050 0.027 0.000 0.858 65 N CB -0.238 38.268 38.487 0.033 0.000 0.970 65 N HN 0.015 nan 8.380 nan 0.000 0.471 66 R N 0.726 121.241 120.500 0.024 0.000 3.532 66 R HA -0.118 4.224 4.340 0.003 0.000 0.284 66 R C -0.764 175.549 176.300 0.021 0.000 1.140 66 R CA 1.130 57.242 56.100 0.020 0.000 0.768 66 R CB -2.736 27.574 30.300 0.017 0.000 1.252 66 R HN 0.640 nan 8.270 nan 0.000 0.454 67 D N -1.230 119.186 120.400 0.026 0.000 2.424 67 D HA 0.113 4.755 4.640 0.003 0.000 0.220 67 D C 0.229 176.543 176.300 0.023 0.000 1.150 67 D CA -0.465 53.551 54.000 0.027 0.000 0.831 67 D CB 0.000 40.821 40.800 0.036 0.000 0.981 67 D HN 0.263 nan 8.370 nan 0.000 0.500 68 N N -0.078 118.633 118.700 0.019 0.000 2.741 68 N HA -0.172 4.569 4.740 0.003 0.000 0.251 68 N C -1.038 174.479 175.510 0.013 0.000 1.112 68 N CA 1.196 54.252 53.050 0.011 0.000 0.750 68 N CB -0.370 38.119 38.487 0.004 0.000 1.119 68 N HN 0.412 nan 8.380 nan 0.000 0.561 69 E N -0.719 119.498 120.200 0.028 0.000 2.367 69 E HA 0.445 4.797 4.350 0.003 0.000 0.273 69 E C -0.657 175.982 176.600 0.066 0.000 0.903 69 E CA -0.789 55.635 56.400 0.041 0.000 0.764 69 E CB 2.202 31.935 29.700 0.055 0.000 1.252 69 E HN -0.095 nan 8.360 nan 0.000 0.446 70 V N 2.826 122.794 119.914 0.090 0.000 2.364 70 V HA 0.099 4.221 4.120 0.003 0.000 0.272 70 V C -0.043 176.208 176.094 0.262 0.000 1.036 70 V CA -0.614 61.776 62.300 0.149 0.000 0.880 70 V CB 0.761 32.676 31.823 0.154 0.000 0.991 70 V HN 0.620 nan 8.190 nan 0.000 0.460 71 D N 2.856 123.389 120.400 0.221 0.000 2.432 71 D HA 0.159 4.801 4.640 0.003 0.000 0.258 71 D C 0.943 177.303 176.300 0.100 0.000 1.146 71 D CA -0.718 53.435 54.000 0.256 0.000 1.015 71 D CB 0.688 41.590 40.800 0.170 0.000 1.107 71 D HN 0.242 nan 8.370 nan 0.000 0.529 72 F N 0.051 119.811 119.950 -0.315 0.000 2.161 72 F HA -0.192 4.337 4.527 0.003 0.000 0.300 72 F C 2.108 177.784 175.800 -0.206 0.000 1.089 72 F CA 1.731 59.286 58.000 -0.741 0.000 1.282 72 F CB -0.194 38.379 39.000 -0.712 0.000 1.010 72 F HN 0.273 nan 8.300 nan 0.000 0.485 73 Q N 0.281 120.037 119.800 -0.073 0.000 2.119 73 Q HA -0.172 4.169 4.340 0.003 0.000 0.201 73 Q C 2.040 177.988 176.000 -0.086 0.000 0.972 73 Q CA 1.971 57.728 55.803 -0.077 0.000 0.847 73 Q CB -0.446 28.301 28.738 0.016 0.000 0.903 73 Q HN 0.503 nan 8.270 nan 0.000 0.433 74 E N -0.680 119.510 120.200 -0.016 0.000 2.150 74 E HA -0.191 4.160 4.350 0.003 0.000 0.193 74 E C 1.491 178.127 176.600 0.059 0.000 0.985 74 E CA 0.842 57.259 56.400 0.028 0.000 0.814 74 E CB -0.129 29.610 29.700 0.064 0.000 0.752 74 E HN 0.401 nan 8.360 nan 0.000 0.466 75 Y N 0.577 120.803 120.300 -0.124 0.000 2.220 75 Y HA -0.235 4.316 4.550 0.002 0.000 0.291 75 Y C 2.141 177.931 175.900 -0.183 0.000 1.129 75 Y CA 1.100 59.152 58.100 -0.080 0.000 1.161 75 Y CB -0.472 37.870 38.460 -0.198 0.000 0.997 75 Y HN 0.028 nan 8.280 nan 0.000 0.522 76 C N -0.678 118.356 119.300 -0.445 0.000 2.413 76 C HA -0.179 4.282 4.460 0.003 0.000 0.276 76 C C 2.807 177.627 174.990 -0.282 0.000 1.236 76 C CA 1.208 59.946 59.018 -0.466 0.000 1.735 76 C CB -1.302 26.197 27.740 -0.401 0.000 2.031 76 C HN 0.506 nan 8.230 nan 0.000 0.474 77 V N 0.847 120.669 119.914 -0.154 0.000 2.282 77 V HA -0.271 3.850 4.120 0.003 0.000 0.249 77 V C 2.147 178.214 176.094 -0.045 0.000 1.057 77 V CA 2.568 64.824 62.300 -0.074 0.000 1.032 77 V CB -0.916 30.896 31.823 -0.019 0.000 0.645 77 V HN 0.540 nan 8.190 nan 0.000 0.447 78 F N 0.472 120.303 119.950 -0.198 0.000 2.095 78 F HA -0.195 4.335 4.527 0.005 0.000 0.298 78 F C 2.036 177.665 175.800 -0.286 0.000 1.104 78 F CA 1.674 59.546 58.000 -0.213 0.000 1.232 78 F CB -0.492 38.388 39.000 -0.201 0.000 0.987 78 F HN 0.044 nan 8.300 nan 0.000 0.475 79 L N -0.735 120.122 121.223 -0.610 0.000 2.156 79 L HA -0.160 4.181 4.340 0.003 0.000 0.208 79 L C 2.440 179.056 176.870 -0.423 0.000 1.095 79 L CA 1.198 55.619 54.840 -0.698 0.000 0.770 79 L CB -0.949 40.712 42.059 -0.664 0.000 0.914 79 L HN 0.090 nan 8.230 nan 0.000 0.439 80 S N -0.680 114.845 115.700 -0.291 0.000 2.399 80 S HA -0.175 4.297 4.470 0.003 0.000 0.231 80 S C 2.137 176.647 174.600 -0.150 0.000 1.022 80 S CA 1.292 59.385 58.200 -0.179 0.000 0.983 80 S CB -0.378 62.749 63.200 -0.122 0.000 0.803 80 S HN 0.464 nan 8.310 nan 0.000 0.480 81 C N 1.322 120.526 119.300 -0.160 0.000 2.446 81 C HA 0.058 4.520 4.460 0.003 0.000 0.277 81 C C 2.433 177.347 174.990 -0.127 0.000 1.275 81 C CA 0.123 59.085 59.018 -0.094 0.000 1.727 81 C CB -1.315 26.416 27.740 -0.016 0.000 2.010 81 C HN 0.551 nan 8.230 nan 0.000 0.486 82 I N 1.595 121.992 120.570 -0.289 0.000 2.208 82 I HA -0.254 3.917 4.170 0.003 0.000 0.245 82 I C 2.753 178.797 176.117 -0.122 0.000 1.097 82 I CA 1.747 62.898 61.300 -0.249 0.000 1.363 82 I CB -0.512 37.217 38.000 -0.453 0.000 1.051 82 I HN 0.297 nan 8.210 nan 0.000 0.413 83 A N -0.072 122.664 122.820 -0.140 0.000 1.933 83 A HA -0.248 4.073 4.320 0.003 0.000 0.218 83 A C 2.242 179.820 177.584 -0.011 0.000 1.175 83 A CA 1.760 53.755 52.037 -0.070 0.000 0.628 83 A CB -0.530 18.417 19.000 -0.088 0.000 0.814 83 A HN 0.347 nan 8.150 nan 0.000 0.444 84 M N -1.268 118.321 119.600 -0.018 0.000 2.175 84 M HA -0.009 4.473 4.480 0.003 0.000 0.264 84 M C 1.931 178.263 176.300 0.055 0.000 1.063 84 M CA 1.321 56.631 55.300 0.017 0.000 1.119 84 M CB -0.312 32.292 32.600 0.007 0.000 1.377 84 M HN 0.277 nan 8.290 nan 0.000 0.415 85 M N -1.481 118.154 119.600 0.058 0.000 2.254 85 M HA -0.163 4.319 4.480 0.003 0.000 0.265 85 M C 2.263 178.641 176.300 0.129 0.000 1.066 85 M CA 1.137 56.504 55.300 0.112 0.000 1.123 85 M CB -1.578 31.091 32.600 0.115 0.000 1.388 85 M HN 0.332 nan 8.290 nan 0.000 0.425 86 C N 0.338 119.694 119.300 0.094 0.000 2.440 86 C HA -0.110 4.351 4.460 0.003 0.000 0.278 86 C C 2.522 177.628 174.990 0.194 0.000 1.295 86 C CA 1.040 60.124 59.018 0.110 0.000 1.738 86 C CB -1.468 26.331 27.740 0.098 0.000 1.987 86 C HN 0.617 nan 8.230 nan 0.000 0.492 87 N N 1.245 120.061 118.700 0.193 0.000 2.149 87 N HA -0.150 4.592 4.740 0.003 0.000 0.188 87 N C 1.696 177.283 175.510 0.128 0.000 1.019 87 N CA 1.451 54.640 53.050 0.230 0.000 0.857 87 N CB -0.224 38.329 38.487 0.109 0.000 0.997 87 N HN 0.448 nan 8.380 nan 0.000 0.426 88 E N -0.307 119.910 120.200 0.028 0.000 2.118 88 E HA -0.211 4.140 4.350 0.003 0.000 0.195 88 E C 1.714 177.921 176.600 -0.655 0.000 0.992 88 E CA 0.680 56.997 56.400 -0.138 0.000 0.804 88 E CB -0.530 29.221 29.700 0.085 0.000 0.741 88 E HN 0.562 nan 8.360 nan 0.000 0.458 89 F N 0.635 120.110 119.950 -0.791 0.000 2.161 89 F HA -0.232 4.296 4.527 0.002 0.000 0.300 89 F C 1.945 177.331 175.800 -0.691 0.000 1.089 89 F CA 1.296 58.678 58.000 -1.029 0.000 1.282 89 F CB -0.229 38.383 39.000 -0.646 0.000 1.010 89 F HN -0.123 nan 8.300 nan 0.000 0.485 90 F N 0.960 120.752 119.950 -0.263 0.000 2.206 90 F HA -0.046 4.483 4.527 0.002 0.000 0.298 90 F C 2.328 177.947 175.800 -0.302 0.000 1.090 90 F CA 1.381 59.231 58.000 -0.249 0.000 1.323 90 F CB -0.732 38.245 39.000 -0.038 0.000 1.028 90 F HN 0.002 nan 8.300 nan 0.000 0.492 91 E N -0.391 119.751 120.200 -0.096 0.000 2.418 91 E HA 0.037 4.388 4.350 0.003 0.000 0.197 91 E C 1.555 178.036 176.600 -0.198 0.000 1.026 91 E CA 0.623 56.954 56.400 -0.115 0.000 0.862 91 E CB -0.305 29.355 29.700 -0.066 0.000 0.799 91 E HN 0.462 nan 8.360 nan 0.000 0.518 92 G N 1.212 109.777 108.800 -0.392 0.000 2.142 92 G HA2 -0.276 3.686 3.960 0.003 0.000 0.225 92 G HA3 -0.276 3.686 3.960 0.003 0.000 0.225 92 G C 0.068 174.876 174.900 -0.153 0.000 1.015 92 G CA -0.274 44.620 45.100 -0.344 0.000 0.716 92 G HN 0.236 nan 8.290 nan 0.000 0.508 93 F N -1.161 118.743 119.950 -0.077 0.000 2.667 93 F HA -0.139 4.390 4.527 0.003 0.000 0.250 93 F C -0.059 175.725 175.800 -0.025 0.000 1.029 93 F CA 0.182 58.163 58.000 -0.031 0.000 0.944 93 F CB -1.898 37.088 39.000 -0.023 0.000 0.994 93 F HN 0.435 nan 8.300 nan 0.000 0.842 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.134 63.100 0.056 0.000 0.800 94 P CB 0.000 31.713 31.700 0.021 0.000 0.726