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_E 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 0.008 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 C N 4.487 123.792 119.300 0.009 0.000 2.409 3 C HA 0.463 4.923 4.460 -0.001 0.000 0.297 3 C C -1.135 173.861 174.990 0.011 0.000 1.083 3 C CA -0.982 58.041 59.018 0.008 0.000 1.515 3 C CB 0.408 28.152 27.740 0.007 0.000 1.869 3 C HN 0.753 nan 8.230 nan 0.000 0.413 4 P HA -0.172 nan 4.420 nan 0.000 0.217 4 P C 1.635 178.943 177.300 0.014 0.000 1.148 4 P CA 0.962 64.071 63.100 0.014 0.000 0.834 4 P CB 0.206 31.914 31.700 0.012 0.000 0.783 5 L N -0.143 121.086 121.223 0.008 0.000 2.109 5 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 5 L C 2.150 179.029 176.870 0.015 0.000 1.086 5 L CA 1.859 56.703 54.840 0.007 0.000 0.760 5 L CB -1.203 40.855 42.059 -0.002 0.000 0.910 5 L HN -0.119 nan 8.230 nan 0.000 0.437 6 E N -0.573 119.636 120.200 0.015 0.000 2.051 6 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 6 E C 2.183 178.800 176.600 0.029 0.000 0.991 6 E CA 1.360 57.773 56.400 0.020 0.000 0.799 6 E CB -0.029 29.680 29.700 0.015 0.000 0.748 6 E HN 0.393 nan 8.360 nan 0.000 0.449 7 K N 0.101 120.517 120.400 0.028 0.000 2.044 7 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 7 K C 2.145 178.773 176.600 0.047 0.000 1.049 7 K CA 1.239 57.547 56.287 0.035 0.000 0.927 7 K CB -0.201 32.317 32.500 0.030 0.000 0.713 7 K HN 0.092 nan 8.250 nan 0.000 0.443 8 A N 1.212 124.057 122.820 0.041 0.000 1.917 8 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 8 A C 2.113 179.735 177.584 0.064 0.000 1.182 8 A CA 1.477 53.542 52.037 0.046 0.000 0.633 8 A CB -0.707 18.310 19.000 0.028 0.000 0.819 8 A HN 0.226 nan 8.150 nan 0.000 0.448 9 L N -0.735 120.524 121.223 0.060 0.000 2.046 9 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 9 L C 2.465 179.402 176.870 0.112 0.000 1.077 9 L CA 1.607 56.497 54.840 0.083 0.000 0.747 9 L CB -0.534 41.563 42.059 0.063 0.000 0.896 9 L HN 0.434 nan 8.230 nan 0.000 0.432 10 D N -0.087 120.365 120.400 0.088 0.000 2.092 10 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 10 D C 2.149 178.524 176.300 0.124 0.000 0.994 10 D CA 1.410 55.464 54.000 0.090 0.000 0.828 10 D CB -0.021 40.816 40.800 0.061 0.000 0.963 10 D HN 0.021 nan 8.370 nan 0.000 0.450 11 V N 0.939 120.924 119.914 0.118 0.000 2.287 11 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 11 V C 2.647 178.865 176.094 0.206 0.000 1.053 11 V CA 1.946 64.331 62.300 0.141 0.000 1.027 11 V CB -0.593 31.297 31.823 0.112 0.000 0.646 11 V HN 0.377 nan 8.190 nan 0.000 0.447 12 M N -0.210 119.515 119.600 0.208 0.000 2.082 12 M HA -0.189 4.291 4.480 -0.001 0.000 0.258 12 M C 2.290 178.866 176.300 0.461 0.000 1.069 12 M CA 2.589 58.068 55.300 0.298 0.000 1.102 12 M CB -0.225 32.500 32.600 0.209 0.000 1.336 12 M HN 0.337 nan 8.290 nan 0.000 0.404 13 V N -0.750 119.405 119.914 0.401 0.000 2.446 13 V HA -0.138 3.981 4.120 -0.001 0.000 0.244 13 V C 2.044 178.414 176.094 0.459 0.000 1.039 13 V CA 2.233 64.835 62.300 0.504 0.000 1.045 13 V CB -0.221 31.801 31.823 0.331 0.000 0.681 13 V HN 0.562 nan 8.190 nan 0.000 0.459 14 S N 0.404 116.284 115.700 0.300 0.000 2.368 14 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 14 S C 1.912 176.675 174.600 0.271 0.000 1.030 14 S CA 2.044 60.391 58.200 0.244 0.000 0.999 14 S CB -0.602 62.686 63.200 0.146 0.000 0.844 14 S HN 0.778 nan 8.310 nan 0.000 0.459 15 T N 1.678 116.410 114.554 0.296 0.000 2.720 15 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 15 T C 1.420 176.318 174.700 0.329 0.000 1.037 15 T CA 1.343 63.637 62.100 0.324 0.000 1.144 15 T CB -0.442 68.640 68.868 0.357 0.000 0.864 15 T HN 0.489 nan 8.240 nan 0.000 0.444 16 F N 1.347 121.324 119.950 0.044 0.000 2.186 16 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 16 F C 2.466 178.190 175.800 -0.127 0.000 1.090 16 F CA 1.362 59.194 58.000 -0.279 0.000 1.307 16 F CB -0.220 38.323 39.000 -0.760 0.000 1.019 16 F HN 0.267 nan 8.300 nan 0.000 0.489 17 H N 0.023 119.209 119.070 0.194 0.000 2.470 17 H HA -0.079 4.476 4.556 -0.001 0.000 0.289 17 H C 2.217 177.510 175.328 -0.057 0.000 1.033 17 H CA 1.172 57.275 56.048 0.092 0.000 1.331 17 H CB -0.213 29.655 29.762 0.175 0.000 1.414 17 H HN 0.323 nan 8.280 nan 0.000 0.545 18 K N 0.570 120.977 120.400 0.011 0.000 2.113 18 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 18 K C 1.251 177.579 176.600 -0.453 0.000 1.047 18 K CA 1.662 57.803 56.287 -0.244 0.000 0.928 18 K CB 0.072 32.359 32.500 -0.353 0.000 0.716 18 K HN 0.250 nan 8.250 nan 0.000 0.446 19 Y N -0.700 119.509 120.300 -0.152 0.000 2.522 19 Y HA -0.003 4.546 4.550 -0.001 0.000 0.277 19 Y C 2.606 178.329 175.900 -0.296 0.000 1.104 19 Y CA 0.685 58.664 58.100 -0.203 0.000 1.260 19 Y CB 0.033 38.377 38.460 -0.193 0.000 1.151 19 Y HN 0.146 nan 8.280 nan 0.000 0.539 20 S N -0.633 114.856 115.700 -0.352 0.000 2.423 20 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 20 S C 2.109 176.578 174.600 -0.219 0.000 1.014 20 S CA 1.086 59.038 58.200 -0.413 0.000 0.965 20 S CB -0.882 61.895 63.200 -0.704 0.000 0.785 20 S HN 0.392 nan 8.310 nan 0.000 0.495 21 G N 0.861 109.562 108.800 -0.164 0.000 2.920 21 G HA2 0.115 4.074 3.960 -0.001 0.000 0.208 21 G HA3 0.115 4.074 3.960 -0.001 0.000 0.208 21 G C 1.326 176.151 174.900 -0.126 0.000 1.159 21 G CA -0.111 44.906 45.100 -0.139 0.000 0.784 21 G HN 0.527 nan 8.290 nan 0.000 0.535 22 K N 0.070 120.401 120.400 -0.115 0.000 2.148 22 K HA 0.050 4.370 4.320 -0.001 0.000 0.204 22 K C 0.583 177.136 176.600 -0.079 0.000 1.050 22 K CA 1.061 57.294 56.287 -0.090 0.000 0.942 22 K CB 0.088 32.547 32.500 -0.069 0.000 0.724 22 K HN 0.676 nan 8.250 nan 0.000 0.446 23 E N -1.876 118.273 120.200 -0.085 0.000 2.401 23 E HA 0.422 4.772 4.350 -0.001 0.000 0.280 23 E C -0.085 176.467 176.600 -0.081 0.000 1.039 23 E CA -0.777 55.578 56.400 -0.074 0.000 0.814 23 E CB 1.103 30.769 29.700 -0.056 0.000 1.275 23 E HN 0.058 nan 8.360 nan 0.000 0.448 24 G N 1.875 110.633 108.800 -0.070 0.000 2.566 24 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.280 24 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.280 24 G C -0.376 174.470 174.900 -0.089 0.000 1.225 24 G CA 0.315 45.377 45.100 -0.064 0.000 0.966 24 G HN 0.868 nan 8.290 nan 0.000 0.560 25 D N 1.125 121.482 120.400 -0.072 0.000 2.472 25 D HA 0.150 4.789 4.640 -0.001 0.000 0.248 25 D C 1.576 177.774 176.300 -0.169 0.000 1.174 25 D CA 0.315 54.261 54.000 -0.090 0.000 0.883 25 D CB 0.548 41.344 40.800 -0.007 0.000 1.149 25 D HN 0.474 nan 8.370 nan 0.000 0.488 26 K N 2.960 123.143 120.400 -0.362 0.000 2.459 26 K HA -0.004 4.315 4.320 -0.001 0.000 0.193 26 K C 0.464 176.780 176.600 -0.474 0.000 1.030 26 K CA 0.379 56.378 56.287 -0.481 0.000 1.026 26 K CB 0.330 32.435 32.500 -0.658 0.000 0.809 26 K HN 0.392 nan 8.250 nan 0.000 0.504 27 F N 1.087 121.089 119.950 0.085 0.000 2.688 27 F HA 0.280 4.807 4.527 -0.001 0.000 0.310 27 F C 0.038 175.972 175.800 0.223 0.000 1.098 27 F CA -0.424 57.683 58.000 0.179 0.000 1.228 27 F CB 0.339 39.459 39.000 0.200 0.000 1.042 27 F HN -0.304 nan 8.300 nan 0.000 0.557 28 K N 0.820 121.322 120.400 0.170 0.000 2.426 28 K HA 0.632 4.952 4.320 -0.001 0.000 0.251 28 K C -1.075 175.494 176.600 -0.053 0.000 0.941 28 K CA -0.865 55.514 56.287 0.153 0.000 0.808 28 K CB 2.981 35.571 32.500 0.149 0.000 1.265 28 K HN -0.077 nan 8.250 nan 0.000 0.432 29 L N 3.145 124.331 121.223 -0.062 0.000 2.276 29 L HA 0.220 4.559 4.340 -0.001 0.000 0.286 29 L C 0.405 177.254 176.870 -0.036 0.000 1.061 29 L CA -0.735 54.038 54.840 -0.112 0.000 0.807 29 L CB 0.370 42.356 42.059 -0.122 0.000 1.177 29 L HN 0.699 nan 8.230 nan 0.000 0.429 30 N N 2.345 121.015 118.700 -0.049 0.000 2.431 30 N HA 0.203 4.943 4.740 -0.001 0.000 0.289 30 N C 0.560 176.040 175.510 -0.050 0.000 1.277 30 N CA -0.572 52.457 53.050 -0.035 0.000 0.972 30 N CB 0.529 38.993 38.487 -0.038 0.000 1.143 30 N HN 0.319 nan 8.380 nan 0.000 0.578 31 K N -0.562 119.807 120.400 -0.051 0.000 2.034 31 K HA -0.167 4.152 4.320 -0.001 0.000 0.214 31 K C 1.902 178.426 176.600 -0.127 0.000 1.051 31 K CA 2.417 58.657 56.287 -0.077 0.000 0.931 31 K CB -0.365 32.094 32.500 -0.067 0.000 0.715 31 K HN 0.590 nan 8.250 nan 0.000 0.446 32 S N 1.195 116.829 115.700 -0.109 0.000 2.371 32 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 32 S C 1.760 176.296 174.600 -0.106 0.000 1.029 32 S CA 1.125 59.251 58.200 -0.125 0.000 0.978 32 S CB -0.256 62.892 63.200 -0.086 0.000 0.833 32 S HN 0.340 nan 8.310 nan 0.000 0.466 33 E N 1.101 121.257 120.200 -0.073 0.000 2.110 33 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 33 E C 2.025 178.567 176.600 -0.097 0.000 0.988 33 E CA 0.977 57.350 56.400 -0.043 0.000 0.804 33 E CB -0.297 29.370 29.700 -0.054 0.000 0.745 33 E HN 0.323 nan 8.360 nan 0.000 0.458 34 L N 1.438 122.596 121.223 -0.108 0.000 2.072 34 L HA -0.088 4.252 4.340 -0.001 0.000 0.205 34 L C 1.917 178.717 176.870 -0.117 0.000 1.079 34 L CA 1.722 56.504 54.840 -0.096 0.000 0.752 34 L CB -0.102 41.929 42.059 -0.046 0.000 0.906 34 L HN -0.148 nan 8.230 nan 0.000 0.436 35 K N -0.220 120.043 120.400 -0.227 0.000 2.044 35 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 35 K C 1.993 178.468 176.600 -0.208 0.000 1.049 35 K CA 2.229 58.268 56.287 -0.413 0.000 0.927 35 K CB -0.174 31.915 32.500 -0.685 0.000 0.713 35 K HN 0.489 nan 8.250 nan 0.000 0.443 36 E N 0.706 120.795 120.200 -0.185 0.000 2.072 36 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 36 E C 2.120 178.485 176.600 -0.392 0.000 0.985 36 E CA 0.773 57.082 56.400 -0.151 0.000 0.801 36 E CB -0.087 29.618 29.700 0.009 0.000 0.750 36 E HN 0.247 nan 8.360 nan 0.000 0.452 37 L N 0.771 121.610 121.223 -0.640 0.000 1.994 37 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 37 L C 2.209 178.928 176.870 -0.250 0.000 1.071 37 L CA 0.986 55.323 54.840 -0.839 0.000 0.745 37 L CB -0.110 41.616 42.059 -0.556 0.000 0.892 37 L HN 0.137 nan 8.230 nan 0.000 0.431 38 L N -0.217 120.987 121.223 -0.032 0.000 2.012 38 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 38 L C 2.603 179.568 176.870 0.158 0.000 1.073 38 L CA 2.306 57.243 54.840 0.162 0.000 0.748 38 L CB -1.526 40.722 42.059 0.316 0.000 0.891 38 L HN 0.315 nan 8.230 nan 0.000 0.431 39 T N -0.775 113.859 114.554 0.135 0.000 2.674 39 T HA -0.184 4.165 4.350 -0.001 0.000 0.265 39 T C 2.020 176.772 174.700 0.086 0.000 1.039 39 T CA 1.538 63.719 62.100 0.136 0.000 1.150 39 T CB -0.088 68.855 68.868 0.125 0.000 0.864 39 T HN 0.306 nan 8.240 nan 0.000 0.427 40 R N 0.441 120.967 120.500 0.044 0.000 2.161 40 R HA 0.110 4.450 4.340 -0.001 0.000 0.213 40 R C 2.238 178.588 176.300 0.083 0.000 1.055 40 R CA 0.727 56.871 56.100 0.074 0.000 0.996 40 R CB 0.136 30.507 30.300 0.117 0.000 0.901 40 R HN 0.323 nan 8.270 nan 0.000 0.456 41 E N 0.028 120.261 120.200 0.054 0.000 2.372 41 E HA 0.122 4.471 4.350 -0.001 0.000 0.201 41 E C 0.685 177.339 176.600 0.090 0.000 0.938 41 E CA 0.468 56.919 56.400 0.084 0.000 0.944 41 E CB 0.716 30.465 29.700 0.081 0.000 0.937 41 E HN 0.212 nan 8.360 nan 0.000 0.495 42 L N 2.799 124.087 121.223 0.109 0.000 3.096 42 L HA 0.199 4.538 4.340 -0.001 0.000 0.272 42 L C -1.654 175.329 176.870 0.190 0.000 1.311 42 L CA -0.938 53.989 54.840 0.144 0.000 0.943 42 L CB 0.986 43.139 42.059 0.157 0.000 1.348 42 L HN -0.094 nan 8.230 nan 0.000 0.562 43 P HA -0.084 nan 4.420 nan 0.000 0.221 43 P C 1.321 178.675 177.300 0.091 0.000 1.150 43 P CA 1.012 64.178 63.100 0.110 0.000 0.800 43 P CB 0.461 32.208 31.700 0.079 0.000 0.787 44 S N -0.122 115.634 115.700 0.094 0.000 2.356 44 S HA -0.140 4.330 4.470 -0.001 0.000 0.223 44 S C 1.637 176.290 174.600 0.088 0.000 1.032 44 S CA 1.031 59.273 58.200 0.069 0.000 1.005 44 S CB -1.313 61.922 63.200 0.058 0.000 0.867 44 S HN 0.166 nan 8.310 nan 0.000 0.449 45 F N 1.754 121.712 119.950 0.013 0.000 2.171 45 F HA -0.021 4.505 4.527 -0.001 0.000 0.300 45 F C 1.810 177.625 175.800 0.025 0.000 1.090 45 F CA 0.896 58.912 58.000 0.027 0.000 1.293 45 F CB -0.223 38.812 39.000 0.058 0.000 1.013 45 F HN 0.132 nan 8.300 nan 0.000 0.486 46 L N -0.036 121.200 121.223 0.021 0.000 2.145 46 L HA 0.341 4.681 4.340 -0.001 0.000 0.201 46 L C 1.475 178.253 176.870 -0.154 0.000 1.075 46 L CA 1.403 56.183 54.840 -0.100 0.000 0.773 46 L CB -0.717 41.409 42.059 0.112 0.000 0.936 46 L HN 0.455 nan 8.230 nan 0.000 0.451 47 G N -0.293 108.467 108.800 -0.067 0.000 2.584 47 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.229 47 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.229 47 G C -0.520 174.358 174.900 -0.038 0.000 1.320 47 G CA 0.028 45.090 45.100 -0.063 0.000 0.891 47 G HN 0.348 nan 8.290 nan 0.000 0.573 48 K N 0.315 120.690 120.400 -0.042 0.000 2.259 48 K HA 0.752 5.072 4.320 -0.001 0.000 0.249 48 K C 0.491 177.075 176.600 -0.028 0.000 0.942 48 K CA -0.381 55.896 56.287 -0.017 0.000 0.816 48 K CB 1.167 33.662 32.500 -0.008 0.000 1.155 48 K HN 0.831 nan 8.250 nan 0.000 0.428 49 R N -0.022 120.480 120.500 0.003 0.000 3.336 49 R HA -0.128 4.212 4.340 -0.001 0.000 0.260 49 R C -0.916 175.370 176.300 -0.023 0.000 1.032 49 R CA 0.796 56.901 56.100 0.008 0.000 0.693 49 R CB -2.674 27.625 30.300 -0.002 0.000 1.134 49 R HN 0.621 nan 8.270 nan 0.000 0.433 50 T N 1.620 116.141 114.554 -0.054 0.000 2.769 50 T HA 0.112 4.462 4.350 -0.001 0.000 0.293 50 T C 0.582 175.260 174.700 -0.037 0.000 0.931 50 T CA -0.325 61.650 62.100 -0.207 0.000 1.139 50 T CB 0.435 68.885 68.868 -0.696 0.000 0.881 50 T HN 0.274 nan 8.240 nan 0.000 0.532 51 D N 2.040 122.418 120.400 -0.037 0.000 2.357 51 D HA -0.002 4.637 4.640 -0.001 0.000 0.242 51 D C 1.157 177.533 176.300 0.127 0.000 1.153 51 D CA -0.719 53.311 54.000 0.050 0.000 0.918 51 D CB 0.839 41.646 40.800 0.013 0.000 1.181 51 D HN 0.587 nan 8.370 nan 0.000 0.435 52 E N 0.872 121.161 120.200 0.148 0.000 2.160 52 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 52 E C 1.837 178.518 176.600 0.134 0.000 0.991 52 E CA 1.773 58.278 56.400 0.174 0.000 0.810 52 E CB -0.316 29.441 29.700 0.095 0.000 0.742 52 E HN 0.542 nan 8.360 nan 0.000 0.466 53 A N 1.180 124.041 122.820 0.068 0.000 1.851 53 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 53 A C 2.537 180.135 177.584 0.024 0.000 1.195 53 A CA 2.259 54.318 52.037 0.037 0.000 0.622 53 A CB -1.304 17.703 19.000 0.011 0.000 0.831 53 A HN 0.470 nan 8.150 nan 0.000 0.444 54 A N -1.358 121.446 122.820 -0.026 0.000 1.908 54 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 54 A C 2.060 179.590 177.584 -0.090 0.000 1.181 54 A CA 1.524 53.499 52.037 -0.102 0.000 0.627 54 A CB -0.873 18.003 19.000 -0.206 0.000 0.818 54 A HN 0.518 nan 8.150 nan 0.000 0.445 55 F N -0.524 119.420 119.950 -0.010 0.000 2.161 55 F HA -0.267 4.260 4.527 -0.001 0.000 0.300 55 F C 2.736 178.527 175.800 -0.014 0.000 1.089 55 F CA 1.664 59.658 58.000 -0.009 0.000 1.282 55 F CB -0.052 38.943 39.000 -0.008 0.000 1.010 55 F HN 0.288 nan 8.300 nan 0.000 0.485 56 Q N 1.064 120.967 119.800 0.171 0.000 2.083 56 Q HA -0.170 4.169 4.340 -0.001 0.000 0.198 56 Q C 2.089 178.121 176.000 0.054 0.000 0.969 56 Q CA 1.496 57.353 55.803 0.091 0.000 0.838 56 Q CB -0.358 28.418 28.738 0.062 0.000 0.900 56 Q HN 0.138 nan 8.270 nan 0.000 0.436 57 K N -0.302 120.120 120.400 0.036 0.000 2.097 57 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 57 K C 1.830 178.437 176.600 0.012 0.000 1.049 57 K CA 0.869 57.165 56.287 0.015 0.000 0.933 57 K CB -0.162 32.337 32.500 -0.002 0.000 0.717 57 K HN 0.293 nan 8.250 nan 0.000 0.442 58 L N 0.818 122.053 121.223 0.020 0.000 2.027 58 L HA -0.192 4.148 4.340 -0.001 0.000 0.206 58 L C 2.625 179.484 176.870 -0.019 0.000 1.074 58 L CA 1.418 56.262 54.840 0.007 0.000 0.745 58 L CB -0.754 41.331 42.059 0.042 0.000 0.898 58 L HN 0.311 nan 8.230 nan 0.000 0.433 59 M N -0.345 119.270 119.600 0.025 0.000 2.080 59 M HA -0.197 4.283 4.480 -0.001 0.000 0.260 59 M C 2.390 178.687 176.300 -0.006 0.000 1.068 59 M CA 1.870 57.173 55.300 0.006 0.000 1.109 59 M CB -0.458 32.158 32.600 0.027 0.000 1.342 59 M HN 0.007 nan 8.290 nan 0.000 0.405 60 S N 0.756 116.459 115.700 0.005 0.000 2.365 60 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 60 S C 1.738 176.336 174.600 -0.002 0.000 1.039 60 S CA 1.834 60.037 58.200 0.005 0.000 1.033 60 S CB -0.785 62.421 63.200 0.010 0.000 0.887 60 S HN 0.676 nan 8.310 nan 0.000 0.447 61 N N 0.817 119.511 118.700 -0.010 0.000 2.043 61 N HA -0.081 4.658 4.740 -0.001 0.000 0.193 61 N C 1.732 177.227 175.510 -0.025 0.000 1.037 61 N CA 1.359 54.401 53.050 -0.012 0.000 0.851 61 N CB -0.279 38.202 38.487 -0.010 0.000 1.027 61 N HN 0.295 nan 8.380 nan 0.000 0.422 62 L N 0.388 121.570 121.223 -0.068 0.000 2.093 62 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 62 L C 0.801 177.662 176.870 -0.014 0.000 1.085 62 L CA 0.694 55.486 54.840 -0.081 0.000 0.755 62 L CB -0.470 41.475 42.059 -0.190 0.000 0.904 62 L HN 0.116 nan 8.230 nan 0.000 0.435 63 D N 0.282 120.680 120.400 -0.003 0.000 2.688 63 D HA -0.015 4.624 4.640 -0.001 0.000 0.228 63 D C 1.460 177.772 176.300 0.020 0.000 1.116 63 D CA 0.127 54.139 54.000 0.019 0.000 1.023 63 D CB 0.392 41.204 40.800 0.020 0.000 1.100 63 D HN 0.145 nan 8.370 nan 0.000 0.487 64 S N 1.782 117.495 115.700 0.022 0.000 2.423 64 S HA -0.211 4.258 4.470 -0.001 0.000 0.231 64 S C 1.552 176.166 174.600 0.023 0.000 1.014 64 S CA 0.534 58.746 58.200 0.021 0.000 0.965 64 S CB -0.328 62.884 63.200 0.021 0.000 0.785 64 S HN 0.503 nan 8.310 nan 0.000 0.495 65 N N 1.375 120.093 118.700 0.029 0.000 2.336 65 N HA 0.027 4.766 4.740 -0.001 0.000 0.189 65 N C 0.132 175.659 175.510 0.028 0.000 1.113 65 N CA -0.002 53.066 53.050 0.029 0.000 0.858 65 N CB -0.788 37.720 38.487 0.034 0.000 0.970 65 N HN 0.413 nan 8.380 nan 0.000 0.471 66 R N 0.311 120.826 120.500 0.026 0.000 3.333 66 R HA -0.142 4.197 4.340 -0.001 0.000 0.256 66 R C -0.664 175.650 176.300 0.024 0.000 1.010 66 R CA 1.025 57.138 56.100 0.023 0.000 0.680 66 R CB -1.726 28.585 30.300 0.018 0.000 1.102 66 R HN 0.557 nan 8.270 nan 0.000 0.440 67 D N -0.835 119.584 120.400 0.030 0.000 2.342 67 D HA 0.043 4.683 4.640 -0.001 0.000 0.221 67 D C 0.120 176.437 176.300 0.029 0.000 1.101 67 D CA 0.033 54.052 54.000 0.031 0.000 0.837 67 D CB -0.124 40.700 40.800 0.040 0.000 0.938 67 D HN 0.560 nan 8.370 nan 0.000 0.508 68 N N -0.872 117.843 118.700 0.025 0.000 2.984 68 N HA -0.162 4.578 4.740 -0.001 0.000 0.227 68 N C -0.627 174.896 175.510 0.022 0.000 0.903 68 N CA 1.157 54.219 53.050 0.019 0.000 0.995 68 N CB -0.688 37.807 38.487 0.014 0.000 1.065 68 N HN 0.410 nan 8.380 nan 0.000 0.585 69 E N -0.590 119.631 120.200 0.036 0.000 2.458 69 E HA 0.577 4.926 4.350 -0.001 0.000 0.278 69 E C -1.181 175.464 176.600 0.075 0.000 1.004 69 E CA -0.880 55.547 56.400 0.046 0.000 0.823 69 E CB 2.516 32.246 29.700 0.049 0.000 1.396 69 E HN -0.115 nan 8.360 nan 0.000 0.463 70 V N 2.631 122.609 119.914 0.107 0.000 2.334 70 V HA 0.134 4.254 4.120 -0.001 0.000 0.281 70 V C -0.428 175.847 176.094 0.302 0.000 1.016 70 V CA -0.605 61.798 62.300 0.173 0.000 0.832 70 V CB 0.750 32.679 31.823 0.177 0.000 0.999 70 V HN 0.672 nan 8.190 nan 0.000 0.439 71 D N 2.921 123.473 120.400 0.253 0.000 2.447 71 D HA 0.081 4.721 4.640 -0.001 0.000 0.265 71 D C 1.017 177.409 176.300 0.153 0.000 1.250 71 D CA -0.474 53.705 54.000 0.298 0.000 1.046 71 D CB 0.599 41.518 40.800 0.197 0.000 1.095 71 D HN 0.258 nan 8.370 nan 0.000 0.555 72 F N -0.449 119.353 119.950 -0.246 0.000 2.259 72 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 72 F C 2.244 177.920 175.800 -0.206 0.000 1.088 72 F CA 1.339 58.926 58.000 -0.688 0.000 1.358 72 F CB -0.058 38.568 39.000 -0.623 0.000 1.040 72 F HN 0.275 nan 8.300 nan 0.000 0.505 73 Q N -0.003 119.786 119.800 -0.020 0.000 2.079 73 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 73 Q C 2.072 178.033 176.000 -0.065 0.000 0.974 73 Q CA 1.798 57.574 55.803 -0.045 0.000 0.840 73 Q CB -0.251 28.509 28.738 0.038 0.000 0.898 73 Q HN 0.543 nan 8.270 nan 0.000 0.430 74 E N 0.007 120.209 120.200 0.003 0.000 2.077 74 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 74 E C 1.707 178.338 176.600 0.053 0.000 0.989 74 E CA 1.146 57.569 56.400 0.037 0.000 0.800 74 E CB -0.185 29.560 29.700 0.076 0.000 0.746 74 E HN 0.359 nan 8.360 nan 0.000 0.452 75 Y N 0.655 120.887 120.300 -0.113 0.000 2.181 75 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 75 Y C 2.129 177.913 175.900 -0.193 0.000 1.146 75 Y CA 1.384 59.432 58.100 -0.087 0.000 1.164 75 Y CB -0.304 38.061 38.460 -0.158 0.000 0.982 75 Y HN 0.058 nan 8.280 nan 0.000 0.515 76 C N -1.002 118.073 119.300 -0.376 0.000 2.435 76 C HA -0.096 4.363 4.460 -0.001 0.000 0.279 76 C C 2.765 177.606 174.990 -0.248 0.000 1.321 76 C CA 0.863 59.635 59.018 -0.410 0.000 1.752 76 C CB -1.177 26.344 27.740 -0.365 0.000 1.959 76 C HN 0.502 nan 8.230 nan 0.000 0.500 77 V N 0.623 120.456 119.914 -0.135 0.000 2.427 77 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 77 V C 2.154 178.235 176.094 -0.022 0.000 1.051 77 V CA 2.086 64.350 62.300 -0.060 0.000 1.048 77 V CB -0.775 31.040 31.823 -0.014 0.000 0.666 77 V HN 0.522 nan 8.190 nan 0.000 0.456 78 F N 0.770 120.594 119.950 -0.210 0.000 2.075 78 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 78 F C 2.006 177.627 175.800 -0.299 0.000 1.113 78 F CA 1.603 59.462 58.000 -0.235 0.000 1.218 78 F CB -0.574 38.277 39.000 -0.248 0.000 0.984 78 F HN 0.045 nan 8.300 nan 0.000 0.472 79 L N -0.644 120.206 121.223 -0.621 0.000 2.131 79 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 79 L C 2.481 179.103 176.870 -0.413 0.000 1.092 79 L CA 1.257 55.680 54.840 -0.695 0.000 0.759 79 L CB -0.966 40.710 42.059 -0.638 0.000 0.903 79 L HN 0.089 nan 8.230 nan 0.000 0.435 80 S N -1.027 114.506 115.700 -0.278 0.000 2.383 80 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 80 S C 2.141 176.662 174.600 -0.131 0.000 1.026 80 S CA 1.168 59.269 58.200 -0.165 0.000 0.981 80 S CB -0.305 62.829 63.200 -0.110 0.000 0.818 80 S HN 0.461 nan 8.310 nan 0.000 0.472 81 C N 1.190 120.410 119.300 -0.132 0.000 2.446 81 C HA 0.047 4.506 4.460 -0.001 0.000 0.277 81 C C 2.410 177.341 174.990 -0.099 0.000 1.275 81 C CA 0.255 59.235 59.018 -0.063 0.000 1.727 81 C CB -1.266 26.487 27.740 0.022 0.000 2.010 81 C HN 0.561 nan 8.230 nan 0.000 0.486 82 I N 1.373 121.787 120.570 -0.260 0.000 2.179 82 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 82 I C 2.780 178.827 176.117 -0.117 0.000 1.088 82 I CA 1.681 62.843 61.300 -0.231 0.000 1.357 82 I CB -0.631 37.100 38.000 -0.448 0.000 1.051 82 I HN 0.272 nan 8.210 nan 0.000 0.409 83 A N 0.486 123.221 122.820 -0.142 0.000 1.908 83 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 83 A C 2.377 179.956 177.584 -0.008 0.000 1.181 83 A CA 1.604 53.600 52.037 -0.068 0.000 0.627 83 A CB -0.516 18.431 19.000 -0.088 0.000 0.818 83 A HN 0.315 nan 8.150 nan 0.000 0.445 84 M N -1.245 118.348 119.600 -0.012 0.000 2.229 84 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 84 M C 2.092 178.435 176.300 0.071 0.000 1.063 84 M CA 1.247 56.563 55.300 0.026 0.000 1.114 84 M CB -0.853 31.758 32.600 0.018 0.000 1.387 84 M HN 0.364 nan 8.290 nan 0.000 0.420 85 M N -0.800 118.845 119.600 0.075 0.000 2.159 85 M HA -0.189 4.291 4.480 -0.001 0.000 0.263 85 M C 2.362 178.761 176.300 0.165 0.000 1.063 85 M CA 1.297 56.675 55.300 0.129 0.000 1.110 85 M CB -1.552 31.122 32.600 0.123 0.000 1.374 85 M HN 0.341 nan 8.290 nan 0.000 0.411 86 C N 0.465 119.842 119.300 0.130 0.000 2.425 86 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 86 C C 2.596 177.747 174.990 0.269 0.000 1.280 86 C CA 1.043 60.160 59.018 0.165 0.000 1.744 86 C CB -1.552 26.268 27.740 0.133 0.000 1.989 86 C HN 0.642 nan 8.230 nan 0.000 0.491 87 N N 1.080 119.914 118.700 0.223 0.000 2.166 87 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 87 N C 1.605 177.214 175.510 0.165 0.000 1.019 87 N CA 1.225 54.417 53.050 0.237 0.000 0.856 87 N CB -0.228 38.321 38.487 0.103 0.000 0.993 87 N HN 0.622 nan 8.380 nan 0.000 0.426 88 E N -0.230 120.028 120.200 0.096 0.000 2.118 88 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 88 E C 1.733 178.084 176.600 -0.416 0.000 0.992 88 E CA 0.968 57.349 56.400 -0.032 0.000 0.804 88 E CB -0.313 29.495 29.700 0.180 0.000 0.741 88 E HN 0.443 nan 8.360 nan 0.000 0.458 89 F N 0.786 120.431 119.950 -0.508 0.000 2.095 89 F HA -0.233 4.294 4.527 0.001 0.000 0.298 89 F C 1.832 177.294 175.800 -0.564 0.000 1.104 89 F CA 1.478 59.003 58.000 -0.792 0.000 1.232 89 F CB -0.319 38.385 39.000 -0.493 0.000 0.987 89 F HN -0.110 nan 8.300 nan 0.000 0.475 90 F N 1.026 120.820 119.950 -0.260 0.000 2.216 90 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 90 F C 2.286 177.896 175.800 -0.318 0.000 1.085 90 F CA 1.712 59.540 58.000 -0.286 0.000 1.326 90 F CB -0.643 38.321 39.000 -0.061 0.000 1.027 90 F HN 0.075 nan 8.300 nan 0.000 0.497 91 E N -0.774 119.358 120.200 -0.114 0.000 2.481 91 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 91 E C 1.838 178.305 176.600 -0.220 0.000 1.047 91 E CA 0.520 56.844 56.400 -0.127 0.000 0.867 91 E CB -0.060 29.607 29.700 -0.055 0.000 0.858 91 E HN 0.483 nan 8.360 nan 0.000 0.513 92 G N 1.608 110.143 108.800 -0.442 0.000 2.194 92 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.236 92 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.236 92 G C 0.452 175.223 174.900 -0.216 0.000 0.987 92 G CA -0.109 44.746 45.100 -0.409 0.000 0.635 92 G HN 0.271 nan 8.290 nan 0.000 0.520 93 F N 0.000 119.919 119.950 -0.052 0.000 2.286 93 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 93 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 93 F CB 0.000 39.004 39.000 0.007 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574