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_P DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GF 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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 C N 1.957 121.263 119.300 0.010 0.000 2.521 3 C HA 0.498 4.960 4.460 0.003 0.000 0.291 3 C C -1.501 173.496 174.990 0.012 0.000 1.074 3 C CA -0.802 58.221 59.018 0.009 0.000 1.495 3 C CB 0.595 28.340 27.740 0.008 0.000 1.862 3 C HN 0.420 nan 8.230 nan 0.000 0.418 4 P HA -0.152 nan 4.420 nan 0.000 0.217 4 P C 1.610 178.918 177.300 0.014 0.000 1.148 4 P CA 0.940 64.048 63.100 0.014 0.000 0.828 4 P CB 0.243 31.950 31.700 0.012 0.000 0.783 5 L N -0.027 121.201 121.223 0.009 0.000 2.131 5 L HA -0.066 4.276 4.340 0.003 0.000 0.206 5 L C 2.077 178.955 176.870 0.014 0.000 1.087 5 L CA 1.808 56.652 54.840 0.007 0.000 0.767 5 L CB -1.091 40.966 42.059 -0.002 0.000 0.917 5 L HN -0.092 nan 8.230 nan 0.000 0.441 6 E N -0.484 119.725 120.200 0.015 0.000 2.072 6 E HA -0.236 4.116 4.350 0.003 0.000 0.191 6 E C 2.105 178.723 176.600 0.030 0.000 0.985 6 E CA 1.175 57.587 56.400 0.021 0.000 0.801 6 E CB -0.117 29.592 29.700 0.016 0.000 0.750 6 E HN 0.457 nan 8.360 nan 0.000 0.452 7 K N 0.757 121.174 120.400 0.028 0.000 2.063 7 K HA -0.156 4.166 4.320 0.003 0.000 0.208 7 K C 2.191 178.819 176.600 0.046 0.000 1.048 7 K CA 1.234 57.543 56.287 0.036 0.000 0.928 7 K CB -0.167 32.352 32.500 0.031 0.000 0.713 7 K HN 0.063 nan 8.250 nan 0.000 0.442 8 A N 1.128 123.972 122.820 0.040 0.000 1.902 8 A HA -0.137 4.185 4.320 0.003 0.000 0.217 8 A C 2.089 179.710 177.584 0.061 0.000 1.181 8 A CA 1.270 53.333 52.037 0.044 0.000 0.623 8 A CB -0.590 18.426 19.000 0.027 0.000 0.818 8 A HN 0.168 nan 8.150 nan 0.000 0.443 9 L N -0.535 120.722 121.223 0.058 0.000 2.083 9 L HA -0.187 4.155 4.340 0.003 0.000 0.209 9 L C 2.428 179.365 176.870 0.112 0.000 1.083 9 L CA 1.538 56.427 54.840 0.081 0.000 0.752 9 L CB -0.549 41.549 42.059 0.065 0.000 0.899 9 L HN 0.397 nan 8.230 nan 0.000 0.433 10 D N 0.087 120.540 120.400 0.089 0.000 2.104 10 D HA -0.169 4.473 4.640 0.003 0.000 0.194 10 D C 2.155 178.532 176.300 0.128 0.000 0.994 10 D CA 1.273 55.330 54.000 0.094 0.000 0.830 10 D CB 0.021 40.860 40.800 0.065 0.000 0.959 10 D HN 0.035 nan 8.370 nan 0.000 0.452 11 V N 0.279 120.266 119.914 0.122 0.000 2.490 11 V HA -0.219 3.903 4.120 0.003 0.000 0.250 11 V C 2.650 178.869 176.094 0.208 0.000 1.061 11 V CA 1.548 63.935 62.300 0.145 0.000 1.064 11 V CB -0.404 31.486 31.823 0.112 0.000 0.670 11 V HN 0.260 nan 8.190 nan 0.000 0.461 12 M N -0.882 118.847 119.600 0.215 0.000 2.086 12 M HA -0.150 4.332 4.480 0.003 0.000 0.261 12 M C 2.044 178.639 176.300 0.491 0.000 1.067 12 M CA 1.760 57.244 55.300 0.307 0.000 1.116 12 M CB -0.256 32.471 32.600 0.212 0.000 1.348 12 M HN 0.223 nan 8.290 nan 0.000 0.407 13 V N -1.237 118.924 119.914 0.413 0.000 2.346 13 V HA -0.177 3.945 4.120 0.003 0.000 0.244 13 V C 2.172 178.531 176.094 0.442 0.000 1.037 13 V CA 1.897 64.482 62.300 0.474 0.000 1.029 13 V CB -0.760 31.224 31.823 0.269 0.000 0.663 13 V HN 0.404 nan 8.190 nan 0.000 0.454 14 S N 0.154 116.036 115.700 0.304 0.000 2.399 14 S HA -0.188 4.284 4.470 0.003 0.000 0.231 14 S C 2.040 176.811 174.600 0.285 0.000 1.022 14 S CA 1.894 60.246 58.200 0.254 0.000 0.983 14 S CB -0.424 62.871 63.200 0.159 0.000 0.803 14 S HN 0.685 nan 8.310 nan 0.000 0.480 15 T N 1.693 116.435 114.554 0.314 0.000 2.857 15 T HA 0.029 4.381 4.350 0.003 0.000 0.266 15 T C 1.389 176.275 174.700 0.310 0.000 1.048 15 T CA 0.799 63.094 62.100 0.326 0.000 1.139 15 T CB -0.415 68.659 68.868 0.343 0.000 0.874 15 T HN 0.426 nan 8.240 nan 0.000 0.455 16 F N 1.803 121.775 119.950 0.037 0.000 2.065 16 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 16 F C 2.285 178.012 175.800 -0.122 0.000 1.112 16 F CA 1.741 59.571 58.000 -0.283 0.000 1.212 16 F CB -0.336 38.305 39.000 -0.597 0.000 0.975 16 F HN 0.251 nan 8.300 nan 0.000 0.476 17 H N -0.497 118.730 119.070 0.261 0.000 2.423 17 H HA -0.093 4.462 4.556 -0.001 0.000 0.297 17 H C 2.188 177.509 175.328 -0.011 0.000 1.075 17 H CA 1.559 57.697 56.048 0.149 0.000 1.342 17 H CB -0.234 29.646 29.762 0.197 0.000 1.395 17 H HN 0.230 nan 8.280 nan 0.000 0.530 18 K N 0.058 120.495 120.400 0.062 0.000 2.074 18 K HA -0.213 4.109 4.320 0.003 0.000 0.209 18 K C 0.992 177.356 176.600 -0.393 0.000 1.048 18 K CA 1.714 57.901 56.287 -0.166 0.000 0.926 18 K CB -0.032 32.347 32.500 -0.202 0.000 0.713 18 K HN 0.356 nan 8.250 nan 0.000 0.444 19 Y N -0.461 119.751 120.300 -0.146 0.000 2.436 19 Y HA -0.013 4.539 4.550 0.003 0.000 0.288 19 Y C 2.547 178.281 175.900 -0.277 0.000 1.112 19 Y CA 0.787 58.769 58.100 -0.197 0.000 1.220 19 Y CB 0.198 38.538 38.460 -0.200 0.000 1.073 19 Y HN 0.157 nan 8.280 nan 0.000 0.552 20 S N -0.984 114.535 115.700 -0.302 0.000 2.481 20 S HA -0.013 4.459 4.470 0.003 0.000 0.231 20 S C 1.996 176.480 174.600 -0.193 0.000 0.996 20 S CA 0.796 58.784 58.200 -0.354 0.000 0.942 20 S CB -0.592 62.225 63.200 -0.638 0.000 0.768 20 S HN 0.378 nan 8.310 nan 0.000 0.520 21 G N 0.851 109.564 108.800 -0.145 0.000 3.088 21 G HA2 0.189 4.151 3.960 0.003 0.000 0.212 21 G HA3 0.189 4.151 3.960 0.003 0.000 0.212 21 G C 1.241 176.067 174.900 -0.124 0.000 1.173 21 G CA -0.285 44.737 45.100 -0.129 0.000 0.779 21 G HN 0.500 nan 8.290 nan 0.000 0.540 22 K N -0.096 120.233 120.400 -0.118 0.000 2.099 22 K HA 0.144 4.466 4.320 0.003 0.000 0.203 22 K C 0.444 176.993 176.600 -0.085 0.000 1.047 22 K CA 0.703 56.931 56.287 -0.099 0.000 0.963 22 K CB 0.273 32.718 32.500 -0.092 0.000 0.759 22 K HN 0.290 nan 8.250 nan 0.000 0.451 23 E N -0.780 119.368 120.200 -0.086 0.000 2.317 23 E HA 0.379 4.731 4.350 0.003 0.000 0.270 23 E C -0.157 176.396 176.600 -0.079 0.000 0.885 23 E CA -0.503 55.853 56.400 -0.073 0.000 0.760 23 E CB 2.109 31.773 29.700 -0.060 0.000 1.227 23 E HN 0.233 nan 8.360 nan 0.000 0.434 24 G N 2.680 111.440 108.800 -0.068 0.000 2.566 24 G HA2 -0.309 3.653 3.960 0.003 0.000 0.280 24 G HA3 -0.309 3.653 3.960 0.003 0.000 0.280 24 G C -0.187 174.664 174.900 -0.082 0.000 1.225 24 G CA 0.176 45.240 45.100 -0.060 0.000 0.966 24 G HN 0.698 nan 8.290 nan 0.000 0.560 25 D N 1.811 122.173 120.400 -0.064 0.000 2.520 25 D HA 0.076 4.718 4.640 0.003 0.000 0.243 25 D C 1.866 178.072 176.300 -0.157 0.000 1.160 25 D CA 0.713 54.668 54.000 -0.075 0.000 0.877 25 D CB 0.470 41.273 40.800 0.004 0.000 1.150 25 D HN 0.628 nan 8.370 nan 0.000 0.494 26 K N 3.153 123.344 120.400 -0.347 0.000 2.525 26 K HA -0.046 4.276 4.320 0.003 0.000 0.192 26 K C 0.447 176.769 176.600 -0.465 0.000 1.029 26 K CA 0.457 56.462 56.287 -0.470 0.000 1.029 26 K CB 0.081 32.255 32.500 -0.543 0.000 0.814 26 K HN 0.248 nan 8.250 nan 0.000 0.503 27 F N 1.835 121.849 119.950 0.107 0.000 2.735 27 F HA 0.403 4.932 4.527 0.002 0.000 0.304 27 F C -0.264 175.690 175.800 0.256 0.000 1.119 27 F CA -0.634 57.491 58.000 0.208 0.000 1.280 27 F CB 0.477 39.605 39.000 0.213 0.000 0.994 27 F HN -0.194 nan 8.300 nan 0.000 0.520 28 K N 0.708 121.219 120.400 0.185 0.000 2.469 28 K HA 0.590 4.912 4.320 0.003 0.000 0.254 28 K C -1.117 175.437 176.600 -0.076 0.000 0.939 28 K CA -0.845 55.535 56.287 0.154 0.000 0.812 28 K CB 2.984 35.573 32.500 0.148 0.000 1.301 28 K HN -0.057 nan 8.250 nan 0.000 0.433 29 L N 3.575 124.726 121.223 -0.120 0.000 2.278 29 L HA 0.185 4.527 4.340 0.003 0.000 0.287 29 L C 0.562 177.392 176.870 -0.066 0.000 1.072 29 L CA -0.710 54.031 54.840 -0.166 0.000 0.819 29 L CB -0.001 41.938 42.059 -0.200 0.000 1.176 29 L HN 0.684 nan 8.230 nan 0.000 0.435 30 N N 2.807 121.466 118.700 -0.068 0.000 2.328 30 N HA 0.074 4.816 4.740 0.003 0.000 0.277 30 N C 0.650 176.121 175.510 -0.065 0.000 1.286 30 N CA -0.390 52.630 53.050 -0.050 0.000 0.949 30 N CB 0.523 38.981 38.487 -0.047 0.000 1.136 30 N HN 0.352 nan 8.380 nan 0.000 0.550 31 K N -0.920 119.443 120.400 -0.063 0.000 2.057 31 K HA -0.123 4.199 4.320 0.003 0.000 0.207 31 K C 1.907 178.425 176.600 -0.137 0.000 1.049 31 K CA 1.315 57.550 56.287 -0.087 0.000 0.931 31 K CB -0.272 32.185 32.500 -0.070 0.000 0.714 31 K HN 0.543 nan 8.250 nan 0.000 0.440 32 S N 0.661 116.292 115.700 -0.114 0.000 2.355 32 S HA -0.134 4.338 4.470 0.003 0.000 0.222 32 S C 1.576 176.110 174.600 -0.109 0.000 1.031 32 S CA 1.323 59.449 58.200 -0.123 0.000 0.993 32 S CB -0.079 63.071 63.200 -0.084 0.000 0.859 32 S HN 0.308 nan 8.310 nan 0.000 0.453 33 E N 0.519 120.670 120.200 -0.081 0.000 2.106 33 E HA -0.115 4.237 4.350 0.003 0.000 0.192 33 E C 2.040 178.576 176.600 -0.106 0.000 0.984 33 E CA 1.098 57.468 56.400 -0.049 0.000 0.806 33 E CB -0.267 29.395 29.700 -0.063 0.000 0.750 33 E HN 0.359 nan 8.360 nan 0.000 0.458 34 L N 1.869 123.016 121.223 -0.126 0.000 2.012 34 L HA -0.202 4.140 4.340 0.003 0.000 0.210 34 L C 2.131 178.919 176.870 -0.137 0.000 1.073 34 L CA 1.904 56.671 54.840 -0.121 0.000 0.748 34 L CB -0.345 41.664 42.059 -0.084 0.000 0.891 34 L HN -0.068 nan 8.230 nan 0.000 0.431 35 K N -0.494 119.762 120.400 -0.240 0.000 2.001 35 K HA -0.282 4.040 4.320 0.003 0.000 0.214 35 K C 2.161 178.640 176.600 -0.202 0.000 1.050 35 K CA 2.187 58.230 56.287 -0.406 0.000 0.934 35 K CB -0.221 31.874 32.500 -0.675 0.000 0.718 35 K HN 0.450 nan 8.250 nan 0.000 0.443 36 E N 0.656 120.756 120.200 -0.166 0.000 2.070 36 E HA -0.226 4.126 4.350 0.003 0.000 0.197 36 E C 2.142 178.538 176.600 -0.340 0.000 1.004 36 E CA 1.354 57.689 56.400 -0.108 0.000 0.805 36 E CB -0.105 29.630 29.700 0.058 0.000 0.744 36 E HN 0.271 nan 8.360 nan 0.000 0.451 37 L N 0.395 121.277 121.223 -0.568 0.000 2.012 37 L HA -0.232 4.110 4.340 0.003 0.000 0.210 37 L C 2.241 178.952 176.870 -0.265 0.000 1.073 37 L CA 1.279 55.651 54.840 -0.780 0.000 0.748 37 L CB -0.128 41.595 42.059 -0.560 0.000 0.891 37 L HN 0.218 nan 8.230 nan 0.000 0.431 38 L N -1.247 119.949 121.223 -0.045 0.000 2.027 38 L HA -0.206 4.136 4.340 0.003 0.000 0.206 38 L C 2.505 179.457 176.870 0.137 0.000 1.074 38 L CA 1.715 56.641 54.840 0.142 0.000 0.745 38 L CB -1.058 41.174 42.059 0.289 0.000 0.898 38 L HN 0.266 nan 8.230 nan 0.000 0.433 39 T N -0.332 114.293 114.554 0.118 0.000 2.624 39 T HA -0.257 4.095 4.350 0.003 0.000 0.268 39 T C 2.005 176.747 174.700 0.069 0.000 1.041 39 T CA 1.781 63.947 62.100 0.111 0.000 1.159 39 T CB -0.172 68.753 68.868 0.096 0.000 0.863 39 T HN 0.254 nan 8.240 nan 0.000 0.434 40 R N 0.048 120.562 120.500 0.022 0.000 2.265 40 R HA 0.175 4.517 4.340 0.003 0.000 0.194 40 R C 2.234 178.572 176.300 0.063 0.000 0.931 40 R CA 0.509 56.645 56.100 0.059 0.000 1.032 40 R CB 0.297 30.666 30.300 0.116 0.000 0.980 40 R HN 0.291 nan 8.270 nan 0.000 0.497 41 E N -0.309 119.908 120.200 0.027 0.000 2.364 41 E HA 0.165 4.517 4.350 0.003 0.000 0.203 41 E C 0.243 176.890 176.600 0.079 0.000 0.888 41 E CA 0.491 56.927 56.400 0.059 0.000 0.989 41 E CB 0.753 30.476 29.700 0.039 0.000 0.985 41 E HN 0.185 nan 8.360 nan 0.000 0.499 42 L N 2.936 124.220 121.223 0.101 0.000 2.999 42 L HA 0.227 4.569 4.340 0.003 0.000 0.263 42 L C -1.745 175.234 176.870 0.182 0.000 1.320 42 L CA -0.989 53.936 54.840 0.141 0.000 0.913 42 L CB 1.050 43.206 42.059 0.162 0.000 1.296 42 L HN -0.106 nan 8.230 nan 0.000 0.546 43 P HA -0.062 nan 4.420 nan 0.000 0.226 43 P C 1.246 178.602 177.300 0.095 0.000 1.153 43 P CA 0.933 64.098 63.100 0.109 0.000 0.777 43 P CB 0.464 32.211 31.700 0.078 0.000 0.794 44 S N -0.555 115.205 115.700 0.101 0.000 2.387 44 S HA -0.083 4.389 4.470 0.003 0.000 0.226 44 S C 1.548 176.209 174.600 0.101 0.000 1.026 44 S CA 0.564 58.810 58.200 0.077 0.000 0.972 44 S CB -1.123 62.116 63.200 0.065 0.000 0.814 44 S HN 0.111 nan 8.310 nan 0.000 0.477 45 F N 1.622 121.586 119.950 0.022 0.000 2.171 45 F HA 0.006 4.535 4.527 0.004 0.000 0.300 45 F C 1.720 177.542 175.800 0.037 0.000 1.090 45 F CA 0.911 58.933 58.000 0.037 0.000 1.293 45 F CB -0.147 38.897 39.000 0.073 0.000 1.013 45 F HN 0.106 nan 8.300 nan 0.000 0.486 46 L N -0.357 120.887 121.223 0.034 0.000 2.221 46 L HA 0.348 4.690 4.340 0.003 0.000 0.202 46 L C 1.430 178.232 176.870 -0.114 0.000 1.074 46 L CA 1.266 56.063 54.840 -0.071 0.000 0.795 46 L CB -0.688 41.431 42.059 0.100 0.000 0.960 46 L HN 0.382 nan 8.230 nan 0.000 0.458 47 G N -1.331 107.442 108.800 -0.045 0.000 2.698 47 G HA2 -0.119 3.843 3.960 0.003 0.000 0.233 47 G HA3 -0.119 3.843 3.960 0.003 0.000 0.233 47 G C -0.165 174.721 174.900 -0.024 0.000 1.352 47 G CA -0.120 44.954 45.100 -0.043 0.000 0.879 47 G HN 0.508 nan 8.290 nan 0.000 0.567 48 K N -0.473 119.912 120.400 -0.025 0.000 2.118 48 K HA 0.821 5.143 4.320 0.003 0.000 0.264 48 K C 1.018 177.606 176.600 -0.020 0.000 1.000 48 K CA 0.641 56.923 56.287 -0.008 0.000 0.929 48 K CB 0.136 32.633 32.500 -0.005 0.000 1.021 48 K HN 1.757 nan 8.250 nan 0.000 0.463 49 R N 0.323 120.827 120.500 0.006 0.000 3.264 49 R HA -0.114 4.228 4.340 0.003 0.000 0.251 49 R C -0.364 175.924 176.300 -0.020 0.000 0.971 49 R CA 0.860 56.965 56.100 0.009 0.000 0.658 49 R CB -2.495 27.805 30.300 -0.000 0.000 1.095 49 R HN 0.775 nan 8.270 nan 0.000 0.443 50 T N 1.086 115.617 114.554 -0.038 0.000 2.884 50 T HA 0.149 4.501 4.350 0.003 0.000 0.298 50 T C 0.545 175.208 174.700 -0.062 0.000 0.998 50 T CA -0.415 61.564 62.100 -0.201 0.000 1.124 50 T CB 0.688 69.218 68.868 -0.563 0.000 0.931 50 T HN 0.308 nan 8.240 nan 0.000 0.531 51 D N 2.179 122.514 120.400 -0.108 0.000 2.437 51 D HA 0.209 4.851 4.640 0.003 0.000 0.259 51 D C 0.847 177.230 176.300 0.139 0.000 1.118 51 D CA -0.650 53.372 54.000 0.036 0.000 1.017 51 D CB 0.894 41.691 40.800 -0.005 0.000 1.120 51 D HN 0.252 nan 8.370 nan 0.000 0.541 52 E N -0.002 120.295 120.200 0.163 0.000 2.118 52 E HA -0.111 4.241 4.350 0.003 0.000 0.195 52 E C 1.917 178.593 176.600 0.128 0.000 0.992 52 E CA 1.918 58.429 56.400 0.185 0.000 0.804 52 E CB -0.524 29.238 29.700 0.104 0.000 0.741 52 E HN 0.580 nan 8.360 nan 0.000 0.458 53 A N 0.369 123.220 122.820 0.052 0.000 1.930 53 A HA -0.014 4.308 4.320 0.003 0.000 0.217 53 A C 2.322 179.901 177.584 -0.009 0.000 1.175 53 A CA 1.698 53.747 52.037 0.020 0.000 0.627 53 A CB -0.678 18.322 19.000 -0.000 0.000 0.815 53 A HN 0.299 nan 8.150 nan 0.000 0.443 54 A N -0.962 121.812 122.820 -0.076 0.000 1.898 54 A HA 0.061 4.383 4.320 0.003 0.000 0.216 54 A C 1.904 179.403 177.584 -0.142 0.000 1.181 54 A CA 1.427 53.367 52.037 -0.161 0.000 0.620 54 A CB -0.726 18.099 19.000 -0.292 0.000 0.819 54 A HN 0.415 nan 8.150 nan 0.000 0.442 55 F N -0.160 119.787 119.950 -0.005 0.000 2.095 55 F HA -0.193 4.337 4.527 0.005 0.000 0.298 55 F C 2.616 178.409 175.800 -0.012 0.000 1.104 55 F CA 1.826 59.823 58.000 -0.006 0.000 1.232 55 F CB -0.793 38.202 39.000 -0.007 0.000 0.987 55 F HN 0.237 nan 8.300 nan 0.000 0.475 56 Q N 1.097 121.002 119.800 0.176 0.000 2.061 56 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 56 Q C 2.416 178.449 176.000 0.055 0.000 0.984 56 Q CA 2.920 58.778 55.803 0.092 0.000 0.846 56 Q CB -0.635 28.142 28.738 0.066 0.000 0.902 56 Q HN 0.356 nan 8.270 nan 0.000 0.421 57 K N 0.091 120.513 120.400 0.036 0.000 2.063 57 K HA -0.110 4.212 4.320 0.003 0.000 0.208 57 K C 1.973 178.587 176.600 0.023 0.000 1.048 57 K CA 1.502 57.801 56.287 0.020 0.000 0.928 57 K CB -1.212 31.291 32.500 0.004 0.000 0.713 57 K HN 0.293 nan 8.250 nan 0.000 0.442 58 L N 0.206 121.448 121.223 0.032 0.000 2.056 58 L HA -0.010 4.332 4.340 0.003 0.000 0.207 58 L C 2.528 179.391 176.870 -0.012 0.000 1.078 58 L CA 1.723 56.577 54.840 0.023 0.000 0.749 58 L CB -0.355 41.740 42.059 0.060 0.000 0.901 58 L HN 0.405 nan 8.230 nan 0.000 0.433 59 M N -0.712 118.902 119.600 0.023 0.000 2.108 59 M HA -0.171 4.311 4.480 0.003 0.000 0.261 59 M C 2.452 178.750 176.300 -0.003 0.000 1.066 59 M CA 2.143 57.445 55.300 0.004 0.000 1.107 59 M CB -0.863 31.753 32.600 0.026 0.000 1.356 59 M HN 0.568 nan 8.290 nan 0.000 0.406 60 S N -0.481 115.224 115.700 0.009 0.000 2.461 60 S HA -0.053 4.419 4.470 0.003 0.000 0.228 60 S C 1.512 176.116 174.600 0.007 0.000 1.005 60 S CA 0.926 59.132 58.200 0.009 0.000 0.942 60 S CB -0.535 62.674 63.200 0.014 0.000 0.776 60 S HN 0.403 nan 8.310 nan 0.000 0.514 61 N N 1.907 120.609 118.700 0.003 0.000 2.084 61 N HA 0.069 4.811 4.740 0.003 0.000 0.190 61 N C 1.363 176.870 175.510 -0.005 0.000 1.030 61 N CA 1.040 54.095 53.050 0.008 0.000 0.849 61 N CB -0.623 37.876 38.487 0.020 0.000 1.012 61 N HN 0.287 nan 8.380 nan 0.000 0.423 62 L N 0.298 121.496 121.223 -0.042 0.000 2.270 62 L HA 0.017 4.359 4.340 0.003 0.000 0.210 62 L C 0.416 177.283 176.870 -0.006 0.000 1.104 62 L CA 0.862 55.668 54.840 -0.056 0.000 0.804 62 L CB -0.403 41.556 42.059 -0.167 0.000 0.937 62 L HN 0.041 nan 8.230 nan 0.000 0.450 63 D N -1.196 119.205 120.400 0.001 0.000 2.713 63 D HA 0.001 4.643 4.640 0.003 0.000 0.229 63 D C 1.550 177.864 176.300 0.022 0.000 1.136 63 D CA 0.408 54.420 54.000 0.019 0.000 1.010 63 D CB 0.260 41.071 40.800 0.018 0.000 1.084 63 D HN 0.186 nan 8.370 nan 0.000 0.495 64 S N 2.051 117.765 115.700 0.024 0.000 2.447 64 S HA -0.206 4.266 4.470 0.003 0.000 0.233 64 S C 1.502 176.117 174.600 0.024 0.000 1.006 64 S CA 0.651 58.865 58.200 0.023 0.000 0.957 64 S CB -0.295 62.919 63.200 0.023 0.000 0.773 64 S HN 0.494 nan 8.310 nan 0.000 0.507 65 N N 0.968 119.685 118.700 0.029 0.000 2.336 65 N HA 0.030 4.772 4.740 0.003 0.000 0.189 65 N C 0.012 175.538 175.510 0.027 0.000 1.113 65 N CA 0.052 53.119 53.050 0.029 0.000 0.858 65 N CB -0.681 37.826 38.487 0.034 0.000 0.970 65 N HN 0.282 nan 8.380 nan 0.000 0.471 66 R N 0.601 121.117 120.500 0.025 0.000 3.322 66 R HA -0.156 4.186 4.340 0.003 0.000 0.253 66 R C -0.496 175.818 176.300 0.024 0.000 0.987 66 R CA 1.123 57.236 56.100 0.022 0.000 0.666 66 R CB -2.158 28.153 30.300 0.019 0.000 1.072 66 R HN 0.568 nan 8.270 nan 0.000 0.447 67 D N -0.904 119.514 120.400 0.030 0.000 2.340 67 D HA 0.052 4.694 4.640 0.003 0.000 0.217 67 D C 0.220 176.537 176.300 0.027 0.000 1.081 67 D CA -0.142 53.877 54.000 0.031 0.000 0.842 67 D CB 0.137 40.960 40.800 0.039 0.000 0.934 67 D HN 0.344 nan 8.370 nan 0.000 0.511 68 N N -0.404 118.311 118.700 0.024 0.000 2.994 68 N HA -0.154 4.588 4.740 0.003 0.000 0.221 68 N C -0.573 174.947 175.510 0.017 0.000 0.900 68 N CA 0.940 54.001 53.050 0.017 0.000 1.008 68 N CB -0.933 37.561 38.487 0.012 0.000 1.053 68 N HN 0.515 nan 8.380 nan 0.000 0.580 69 E N -0.036 120.182 120.200 0.030 0.000 2.416 69 E HA 0.561 4.913 4.350 0.003 0.000 0.273 69 E C -0.701 175.937 176.600 0.064 0.000 0.935 69 E CA -0.810 55.612 56.400 0.037 0.000 0.784 69 E CB 2.735 32.462 29.700 0.045 0.000 1.301 69 E HN -0.130 nan 8.360 nan 0.000 0.454 70 V N 2.627 122.591 119.914 0.083 0.000 2.350 70 V HA 0.099 4.221 4.120 0.003 0.000 0.276 70 V C -0.225 176.037 176.094 0.280 0.000 1.028 70 V CA -0.510 61.877 62.300 0.145 0.000 0.860 70 V CB 0.858 32.759 31.823 0.129 0.000 0.990 70 V HN 0.668 nan 8.190 nan 0.000 0.453 71 D N 2.889 123.436 120.400 0.244 0.000 2.432 71 D HA 0.149 4.791 4.640 0.003 0.000 0.258 71 D C 0.967 177.328 176.300 0.101 0.000 1.146 71 D CA -0.648 53.522 54.000 0.282 0.000 1.015 71 D CB 0.711 41.621 40.800 0.184 0.000 1.107 71 D HN 0.242 nan 8.370 nan 0.000 0.529 72 F N -0.134 119.569 119.950 -0.412 0.000 2.095 72 F HA -0.213 4.317 4.527 0.005 0.000 0.298 72 F C 2.447 178.122 175.800 -0.208 0.000 1.104 72 F CA 2.321 59.851 58.000 -0.784 0.000 1.232 72 F CB -0.275 38.278 39.000 -0.745 0.000 0.987 72 F HN 0.596 nan 8.300 nan 0.000 0.475 73 Q N 0.384 120.156 119.800 -0.046 0.000 2.077 73 Q HA -0.284 4.058 4.340 0.003 0.000 0.206 73 Q C 1.951 177.901 176.000 -0.083 0.000 0.989 73 Q CA 2.335 58.104 55.803 -0.057 0.000 0.853 73 Q CB -0.533 28.222 28.738 0.028 0.000 0.907 73 Q HN 0.605 nan 8.270 nan 0.000 0.418 74 E N -0.475 119.718 120.200 -0.012 0.000 2.106 74 E HA -0.194 4.158 4.350 0.003 0.000 0.192 74 E C 1.794 178.432 176.600 0.064 0.000 0.984 74 E CA 1.227 57.646 56.400 0.031 0.000 0.806 74 E CB -0.266 29.474 29.700 0.067 0.000 0.750 74 E HN 0.536 nan 8.360 nan 0.000 0.458 75 Y N 0.490 120.730 120.300 -0.101 0.000 2.242 75 Y HA -0.243 4.311 4.550 0.007 0.000 0.291 75 Y C 2.094 177.906 175.900 -0.148 0.000 1.137 75 Y CA 1.117 59.197 58.100 -0.033 0.000 1.181 75 Y CB -0.331 38.141 38.460 0.020 0.000 0.989 75 Y HN 0.025 nan 8.280 nan 0.000 0.527 76 C N -0.578 118.495 119.300 -0.379 0.000 2.425 76 C HA -0.155 4.307 4.460 0.003 0.000 0.277 76 C C 2.769 177.606 174.990 -0.254 0.000 1.280 76 C CA 1.197 59.957 59.018 -0.431 0.000 1.744 76 C CB -1.191 26.309 27.740 -0.400 0.000 1.989 76 C HN 0.534 nan 8.230 nan 0.000 0.491 77 V N 0.230 120.063 119.914 -0.135 0.000 2.427 77 V HA -0.175 3.947 4.120 0.003 0.000 0.248 77 V C 2.091 178.173 176.094 -0.020 0.000 1.051 77 V CA 1.899 64.162 62.300 -0.062 0.000 1.048 77 V CB -0.790 31.024 31.823 -0.014 0.000 0.666 77 V HN 0.507 nan 8.190 nan 0.000 0.456 78 F N 0.827 120.660 119.950 -0.195 0.000 2.069 78 F HA -0.186 4.342 4.527 0.003 0.000 0.298 78 F C 2.006 177.632 175.800 -0.290 0.000 1.113 78 F CA 1.721 59.588 58.000 -0.221 0.000 1.214 78 F CB -0.500 38.374 39.000 -0.210 0.000 0.978 78 F HN 0.048 nan 8.300 nan 0.000 0.474 79 L N -0.802 120.104 121.223 -0.530 0.000 2.141 79 L HA -0.178 4.163 4.340 0.003 0.000 0.209 79 L C 2.441 179.079 176.870 -0.386 0.000 1.094 79 L CA 1.177 55.648 54.840 -0.615 0.000 0.763 79 L CB -0.894 40.813 42.059 -0.587 0.000 0.908 79 L HN 0.070 nan 8.230 nan 0.000 0.437 80 S N -0.820 114.720 115.700 -0.267 0.000 2.382 80 S HA -0.220 4.252 4.470 0.003 0.000 0.228 80 S C 2.127 176.643 174.600 -0.140 0.000 1.027 80 S CA 1.402 59.502 58.200 -0.166 0.000 0.991 80 S CB -0.494 62.637 63.200 -0.115 0.000 0.823 80 S HN 0.589 nan 8.310 nan 0.000 0.469 81 C N 1.619 120.829 119.300 -0.149 0.000 2.440 81 C HA 0.067 4.529 4.460 0.003 0.000 0.278 81 C C 2.376 177.292 174.990 -0.123 0.000 1.295 81 C CA 0.221 59.184 59.018 -0.091 0.000 1.738 81 C CB -1.451 26.277 27.740 -0.021 0.000 1.987 81 C HN 0.570 nan 8.230 nan 0.000 0.492 82 I N 1.664 122.064 120.570 -0.283 0.000 2.142 82 I HA -0.148 4.024 4.170 0.003 0.000 0.240 82 I C 2.963 179.003 176.117 -0.129 0.000 1.078 82 I CA 1.643 62.790 61.300 -0.254 0.000 1.343 82 I CB -0.757 36.958 38.000 -0.475 0.000 1.046 82 I HN 0.385 nan 8.210 nan 0.000 0.405 83 A N 0.242 122.972 122.820 -0.151 0.000 1.958 83 A HA -0.314 4.008 4.320 0.003 0.000 0.221 83 A C 2.271 179.845 177.584 -0.016 0.000 1.178 83 A CA 2.355 54.346 52.037 -0.077 0.000 0.642 83 A CB -0.646 18.297 19.000 -0.095 0.000 0.816 83 A HN 0.439 nan 8.150 nan 0.000 0.453 84 M N -1.756 117.834 119.600 -0.017 0.000 2.334 84 M HA 0.060 4.542 4.480 0.003 0.000 0.266 84 M C 1.892 178.237 176.300 0.075 0.000 1.082 84 M CA 1.073 56.386 55.300 0.022 0.000 1.141 84 M CB -0.155 32.452 32.600 0.010 0.000 1.380 84 M HN 0.290 nan 8.290 nan 0.000 0.440 85 M N -0.924 118.727 119.600 0.085 0.000 2.099 85 M HA -0.195 4.287 4.480 0.003 0.000 0.262 85 M C 2.313 178.737 176.300 0.208 0.000 1.067 85 M CA 1.363 56.756 55.300 0.154 0.000 1.124 85 M CB -1.732 30.952 32.600 0.140 0.000 1.353 85 M HN 0.350 nan 8.290 nan 0.000 0.410 86 C N 0.573 119.970 119.300 0.162 0.000 2.413 86 C HA -0.179 4.283 4.460 0.003 0.000 0.276 86 C C 2.563 177.750 174.990 0.328 0.000 1.248 86 C CA 1.411 60.553 59.018 0.207 0.000 1.742 86 C CB -1.677 26.157 27.740 0.157 0.000 2.017 86 C HN 0.657 nan 8.230 nan 0.000 0.481 87 N N 1.005 119.851 118.700 0.243 0.000 2.104 87 N HA -0.165 4.577 4.740 0.003 0.000 0.190 87 N C 1.562 177.184 175.510 0.186 0.000 1.024 87 N CA 1.610 54.801 53.050 0.234 0.000 0.853 87 N CB -0.357 38.180 38.487 0.084 0.000 1.008 87 N HN 0.565 nan 8.380 nan 0.000 0.424 88 E N -1.156 119.121 120.200 0.128 0.000 2.219 88 E HA -0.211 4.141 4.350 0.003 0.000 0.198 88 E C 1.480 177.837 176.600 -0.405 0.000 0.998 88 E CA 0.911 57.336 56.400 0.043 0.000 0.818 88 E CB -0.259 29.600 29.700 0.265 0.000 0.741 88 E HN 0.523 nan 8.360 nan 0.000 0.477 89 F N 0.075 119.701 119.950 -0.541 0.000 2.113 89 F HA -0.194 4.335 4.527 0.003 0.000 0.297 89 F C 1.628 177.039 175.800 -0.649 0.000 1.103 89 F CA 1.358 58.763 58.000 -0.993 0.000 1.248 89 F CB -0.247 38.415 39.000 -0.563 0.000 0.999 89 F HN -0.075 nan 8.300 nan 0.000 0.475 90 F N 1.029 120.766 119.950 -0.355 0.000 2.269 90 F HA -0.120 4.409 4.527 0.003 0.000 0.301 90 F C 2.108 177.704 175.800 -0.340 0.000 1.082 90 F CA 1.441 59.241 58.000 -0.333 0.000 1.360 90 F CB -0.674 38.277 39.000 -0.081 0.000 1.041 90 F HN 0.080 nan 8.300 nan 0.000 0.512 91 E N -0.311 119.801 120.200 -0.146 0.000 2.494 91 E HA 0.131 4.483 4.350 0.003 0.000 0.193 91 E C 1.590 178.068 176.600 -0.203 0.000 1.074 91 E CA 0.389 56.712 56.400 -0.130 0.000 0.867 91 E CB -0.233 29.436 29.700 -0.052 0.000 0.924 91 E HN 0.417 nan 8.360 nan 0.000 0.502 92 G N 1.197 109.758 108.800 -0.398 0.000 2.160 92 G HA2 -0.322 3.640 3.960 0.003 0.000 0.251 92 G HA3 -0.322 3.640 3.960 0.003 0.000 0.251 92 G C 0.187 174.990 174.900 -0.162 0.000 1.008 92 G CA 0.081 44.977 45.100 -0.340 0.000 0.724 92 G HN 0.249 nan 8.290 nan 0.000 0.514 93 F N 0.000 119.899 119.950 -0.085 0.000 2.286 93 F HA 0.000 4.529 4.527 0.003 0.000 0.279 93 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 93 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574