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 1fwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.247 122.437 120.200 -0.017 0.000 2.252 2 E HA -0.137 4.213 4.350 0.000 0.000 0.218 2 E C -0.978 175.612 176.600 -0.016 0.000 1.253 2 E CA 0.492 56.884 56.400 -0.014 0.000 0.705 2 E CB -1.677 28.016 29.700 -0.012 0.000 1.172 2 E HN 0.480 nan 8.360 nan 0.000 0.369 3 L N 0.925 122.138 121.223 -0.018 0.000 2.410 3 L HA 0.161 4.501 4.340 0.000 0.000 0.273 3 L C 1.396 178.258 176.870 -0.013 0.000 1.144 3 L CA 0.230 55.058 54.840 -0.019 0.000 0.863 3 L CB 0.173 42.219 42.059 -0.022 0.000 1.140 3 L HN 0.273 nan 8.230 nan 0.000 0.463 4 T N 0.273 114.820 114.554 -0.012 0.000 2.816 4 T HA 0.228 4.578 4.350 0.000 0.000 0.282 4 T C -1.802 172.894 174.700 -0.006 0.000 0.993 4 T CA -1.681 60.415 62.100 -0.008 0.000 0.994 4 T CB 1.135 69.999 68.868 -0.006 0.000 1.025 4 T HN 0.314 nan 8.240 nan 0.000 0.529 5 P HA -0.149 nan 4.420 nan 0.000 0.215 5 P C 1.819 179.119 177.300 0.000 0.000 1.153 5 P CA 1.144 64.243 63.100 -0.000 0.000 0.853 5 P CB -0.051 31.650 31.700 0.002 0.000 0.788 6 R N 0.374 120.874 120.500 0.000 0.000 2.120 6 R HA -0.115 4.225 4.340 0.000 0.000 0.234 6 R C 1.717 178.015 176.300 -0.003 0.000 1.123 6 R CA 1.556 57.657 56.100 0.002 0.000 0.975 6 R CB -1.178 29.125 30.300 0.004 0.000 0.866 6 R HN 0.225 nan 8.270 nan 0.000 0.446 7 E N 1.110 121.304 120.200 -0.010 0.000 2.072 7 E HA -0.088 4.262 4.350 0.000 0.000 0.191 7 E C 1.926 178.515 176.600 -0.019 0.000 0.985 7 E CA 1.151 57.538 56.400 -0.021 0.000 0.801 7 E CB 0.095 29.779 29.700 -0.028 0.000 0.750 7 E HN 0.400 nan 8.360 nan 0.000 0.452 8 K N 0.599 120.992 120.400 -0.011 0.000 2.148 8 K HA -0.143 4.177 4.320 0.000 0.000 0.204 8 K C 1.772 178.375 176.600 0.006 0.000 1.050 8 K CA 1.190 57.473 56.287 -0.005 0.000 0.942 8 K CB -0.015 32.483 32.500 -0.003 0.000 0.724 8 K HN 0.010 nan 8.250 nan 0.000 0.446 9 D N 1.116 121.521 120.400 0.007 0.000 2.117 9 D HA -0.126 4.514 4.640 0.000 0.000 0.197 9 D C 1.638 177.951 176.300 0.022 0.000 0.987 9 D CA 1.161 55.170 54.000 0.015 0.000 0.829 9 D CB 0.222 41.030 40.800 0.012 0.000 0.961 9 D HN -0.080 nan 8.370 nan 0.000 0.460 10 K N 0.015 120.426 120.400 0.017 0.000 2.283 10 K HA -0.033 4.287 4.320 0.000 0.000 0.202 10 K C 2.199 178.833 176.600 0.057 0.000 1.048 10 K CA 0.186 56.490 56.287 0.028 0.000 0.948 10 K CB -0.224 32.280 32.500 0.007 0.000 0.742 10 K HN 0.333 nan 8.250 nan 0.000 0.458 11 L N 0.633 121.880 121.223 0.040 0.000 2.201 11 L HA -0.103 4.237 4.340 0.000 0.000 0.212 11 L C 2.386 179.334 176.870 0.129 0.000 1.105 11 L CA 0.480 55.364 54.840 0.072 0.000 0.775 11 L CB -0.268 41.805 42.059 0.024 0.000 0.913 11 L HN 0.125 nan 8.230 nan 0.000 0.440 12 L N -0.649 120.621 121.223 0.079 0.000 2.056 12 L HA -0.215 4.125 4.340 0.000 0.000 0.207 12 L C 2.430 179.339 176.870 0.065 0.000 1.078 12 L CA 0.994 55.872 54.840 0.063 0.000 0.749 12 L CB -0.012 42.069 42.059 0.037 0.000 0.901 12 L HN 0.193 nan 8.230 nan 0.000 0.433 13 L N -0.654 120.612 121.223 0.072 0.000 2.027 13 L HA -0.213 4.127 4.340 0.000 0.000 0.206 13 L C 2.243 179.161 176.870 0.081 0.000 1.074 13 L CA 1.855 56.729 54.840 0.058 0.000 0.745 13 L CB -0.902 41.189 42.059 0.054 0.000 0.898 13 L HN 0.340 nan 8.230 nan 0.000 0.433 14 F N 0.150 120.090 119.950 -0.015 0.000 2.095 14 F HA -0.262 4.265 4.527 0.000 0.000 0.298 14 F C 2.251 178.044 175.800 -0.011 0.000 1.104 14 F CA 2.373 60.365 58.000 -0.014 0.000 1.232 14 F CB -0.779 38.211 39.000 -0.017 0.000 0.987 14 F HN 0.108 nan 8.300 nan 0.000 0.475 15 T N 0.622 115.202 114.554 0.044 0.000 2.746 15 T HA -0.131 4.219 4.350 0.000 0.000 0.267 15 T C 2.215 176.849 174.700 -0.110 0.000 1.039 15 T CA 1.289 63.354 62.100 -0.059 0.000 1.142 15 T CB -0.855 68.050 68.868 0.061 0.000 0.866 15 T HN 0.385 nan 8.240 nan 0.000 0.444 16 A N 1.427 124.209 122.820 -0.064 0.000 1.933 16 A HA 0.162 4.482 4.320 0.000 0.000 0.218 16 A C 2.606 180.128 177.584 -0.105 0.000 1.175 16 A CA 1.733 53.730 52.037 -0.067 0.000 0.628 16 A CB -0.964 18.010 19.000 -0.043 0.000 0.814 16 A HN 0.514 nan 8.150 nan 0.000 0.444 17 A N -0.443 122.290 122.820 -0.145 0.000 1.968 17 A HA 0.074 4.394 4.320 0.000 0.000 0.217 17 A C 2.104 179.562 177.584 -0.209 0.000 1.169 17 A CA 1.182 53.121 52.037 -0.163 0.000 0.638 17 A CB -0.470 18.433 19.000 -0.162 0.000 0.812 17 A HN 0.464 nan 8.150 nan 0.000 0.446 18 L N -0.436 120.607 121.223 -0.301 0.000 2.083 18 L HA -0.164 4.176 4.340 0.000 0.000 0.209 18 L C 2.521 179.304 176.870 -0.145 0.000 1.083 18 L CA 1.078 55.759 54.840 -0.265 0.000 0.752 18 L CB -0.576 41.303 42.059 -0.299 0.000 0.899 18 L HN 0.263 nan 8.230 nan 0.000 0.433 19 V N 0.155 119.999 119.914 -0.117 0.000 2.255 19 V HA -0.314 3.806 4.120 0.000 0.000 0.247 19 V C 2.768 178.822 176.094 -0.066 0.000 1.051 19 V CA 1.948 64.203 62.300 -0.075 0.000 1.018 19 V CB -1.006 30.781 31.823 -0.059 0.000 0.641 19 V HN 0.492 nan 8.190 nan 0.000 0.445 20 A N -0.607 122.168 122.820 -0.074 0.000 1.902 20 A HA -0.275 4.045 4.320 0.000 0.000 0.217 20 A C 2.295 179.844 177.584 -0.058 0.000 1.181 20 A CA 1.987 53.986 52.037 -0.063 0.000 0.623 20 A CB -0.569 18.390 19.000 -0.069 0.000 0.818 20 A HN 0.624 nan 8.150 nan 0.000 0.443 21 E N -0.338 119.819 120.200 -0.071 0.000 2.085 21 E HA -0.240 4.110 4.350 0.000 0.000 0.194 21 E C 2.263 178.835 176.600 -0.047 0.000 0.994 21 E CA 1.341 57.706 56.400 -0.060 0.000 0.801 21 E CB -0.083 29.570 29.700 -0.079 0.000 0.743 21 E HN 0.605 nan 8.360 nan 0.000 0.453 22 R N -0.272 120.198 120.500 -0.050 0.000 2.115 22 R HA -0.038 4.302 4.340 0.000 0.000 0.230 22 R C 2.524 178.807 176.300 -0.029 0.000 1.111 22 R CA 1.210 57.288 56.100 -0.036 0.000 0.976 22 R CB -0.053 30.225 30.300 -0.037 0.000 0.870 22 R HN 0.078 nan 8.270 nan 0.000 0.445 23 R N 0.115 120.597 120.500 -0.031 0.000 2.090 23 R HA -0.072 4.268 4.340 0.000 0.000 0.228 23 R C 2.187 178.473 176.300 -0.022 0.000 1.110 23 R CA 0.843 56.929 56.100 -0.024 0.000 0.973 23 R CB -0.336 29.949 30.300 -0.025 0.000 0.869 23 R HN 0.094 nan 8.270 nan 0.000 0.440 24 L N 0.783 121.990 121.223 -0.027 0.000 2.083 24 L HA -0.070 4.270 4.340 0.000 0.000 0.209 24 L C 2.180 179.038 176.870 -0.020 0.000 1.083 24 L CA 1.837 56.662 54.840 -0.024 0.000 0.752 24 L CB -0.513 41.528 42.059 -0.030 0.000 0.899 24 L HN 0.125 nan 8.230 nan 0.000 0.433 25 A N -0.501 122.307 122.820 -0.020 0.000 1.972 25 A HA -0.186 4.134 4.320 0.000 0.000 0.219 25 A C 2.344 179.921 177.584 -0.013 0.000 1.169 25 A CA 1.539 53.566 52.037 -0.015 0.000 0.635 25 A CB -0.546 18.445 19.000 -0.016 0.000 0.810 25 A HN 0.517 nan 8.150 nan 0.000 0.446 26 R N -1.524 118.968 120.500 -0.013 0.000 2.276 26 R HA 0.093 4.433 4.340 0.000 0.000 0.203 26 R C 1.221 177.516 176.300 -0.009 0.000 1.017 26 R CA 0.655 56.748 56.100 -0.011 0.000 1.010 26 R CB -0.156 30.138 30.300 -0.011 0.000 0.900 26 R HN 0.755 nan 8.270 nan 0.000 0.469 27 G N 0.927 109.721 108.800 -0.011 0.000 2.134 27 G HA2 -0.217 3.743 3.960 0.000 0.000 0.209 27 G HA3 -0.217 3.743 3.960 0.000 0.000 0.209 27 G C -0.006 174.889 174.900 -0.009 0.000 0.993 27 G CA -0.423 44.671 45.100 -0.009 0.000 0.669 27 G HN 0.110 nan 8.290 nan 0.000 0.519 28 L N -0.040 121.177 121.223 -0.010 0.000 2.399 28 L HA 0.456 4.796 4.340 0.000 0.000 0.266 28 L C 0.960 177.824 176.870 -0.009 0.000 1.114 28 L CA -0.583 54.252 54.840 -0.009 0.000 0.804 28 L CB 0.850 42.903 42.059 -0.009 0.000 1.146 28 L HN -0.001 nan 8.230 nan 0.000 0.451 29 K N 2.766 123.162 120.400 -0.006 0.000 2.276 29 K HA 0.380 4.700 4.320 0.000 0.000 0.285 29 K C -0.693 175.904 176.600 -0.004 0.000 1.062 29 K CA -0.354 55.930 56.287 -0.005 0.000 0.918 29 K CB 0.770 33.270 32.500 -0.001 0.000 1.055 29 K HN 0.395 nan 8.250 nan 0.000 0.477 30 L N 3.507 124.725 121.223 -0.009 0.000 2.461 30 L HA 0.028 4.368 4.340 0.000 0.000 0.272 30 L C 0.868 177.741 176.870 0.005 0.000 1.197 30 L CA -0.441 54.393 54.840 -0.010 0.000 0.836 30 L CB 0.026 42.071 42.059 -0.025 0.000 1.105 30 L HN 0.756 nan 8.230 nan 0.000 0.477 31 N N 0.787 119.494 118.700 0.012 0.000 2.495 31 N HA -0.019 4.721 4.740 0.000 0.000 0.294 31 N C 0.681 176.230 175.510 0.065 0.000 1.276 31 N CA -0.350 52.728 53.050 0.046 0.000 0.973 31 N CB 0.026 38.543 38.487 0.051 0.000 1.143 31 N HN 0.554 nan 8.380 nan 0.000 0.589 32 Y N 0.464 120.758 120.300 -0.010 0.000 2.049 32 Y HA -0.002 4.548 4.550 0.000 0.000 0.277 32 Y C -0.893 175.002 175.900 -0.009 0.000 1.143 32 Y CA 2.318 60.413 58.100 -0.009 0.000 1.115 32 Y CB -1.417 37.040 38.460 -0.006 0.000 0.975 32 Y HN 0.488 nan 8.280 nan 0.000 0.487 33 P HA -0.167 nan 4.420 nan 0.000 0.217 33 P C 0.883 178.062 177.300 -0.202 0.000 1.150 33 P CA 2.140 65.070 63.100 -0.284 0.000 0.832 33 P CB -0.066 31.592 31.700 -0.070 0.000 0.787 34 E N 0.079 120.209 120.200 -0.116 0.000 2.077 34 E HA -0.099 4.251 4.350 0.000 0.000 0.193 34 E C 2.327 178.864 176.600 -0.105 0.000 0.989 34 E CA 1.294 57.640 56.400 -0.090 0.000 0.800 34 E CB -0.389 29.278 29.700 -0.054 0.000 0.746 34 E HN 0.223 nan 8.360 nan 0.000 0.452 35 S N 0.405 116.035 115.700 -0.117 0.000 2.356 35 S HA -0.127 4.343 4.470 0.000 0.000 0.223 35 S C 2.228 176.748 174.600 -0.134 0.000 1.032 35 S CA 0.934 59.070 58.200 -0.107 0.000 1.005 35 S CB -0.159 62.993 63.200 -0.079 0.000 0.867 35 S HN 0.055 nan 8.310 nan 0.000 0.449 36 V N 2.071 121.852 119.914 -0.222 0.000 2.343 36 V HA -0.211 3.909 4.120 0.000 0.000 0.247 36 V C 2.636 178.656 176.094 -0.124 0.000 1.051 36 V CA 1.753 63.929 62.300 -0.206 0.000 1.036 36 V CB -1.220 30.394 31.823 -0.347 0.000 0.654 36 V HN 0.540 nan 8.190 nan 0.000 0.451 37 A N -0.401 122.344 122.820 -0.125 0.000 1.898 37 A HA -0.180 4.140 4.320 0.000 0.000 0.216 37 A C 2.170 179.724 177.584 -0.050 0.000 1.181 37 A CA 2.002 53.992 52.037 -0.078 0.000 0.620 37 A CB -0.563 18.387 19.000 -0.083 0.000 0.819 37 A HN 0.438 nan 8.150 nan 0.000 0.442 38 L N 0.020 121.208 121.223 -0.058 0.000 2.017 38 L HA -0.128 4.212 4.340 0.000 0.000 0.208 38 L C 2.306 179.185 176.870 0.015 0.000 1.073 38 L CA 1.844 56.664 54.840 -0.033 0.000 0.745 38 L CB -0.336 41.692 42.059 -0.051 0.000 0.894 38 L HN 0.454 nan 8.230 nan 0.000 0.432 39 I N -1.579 118.986 120.570 -0.008 0.000 2.315 39 I HA -0.264 3.906 4.170 0.000 0.000 0.248 39 I C 2.376 178.561 176.117 0.114 0.000 1.117 39 I CA 1.149 62.466 61.300 0.029 0.000 1.404 39 I CB -0.442 37.542 38.000 -0.026 0.000 1.071 39 I HN 0.186 nan 8.210 nan 0.000 0.419 40 S N 0.930 116.663 115.700 0.054 0.000 2.356 40 S HA -0.170 4.300 4.470 0.000 0.000 0.223 40 S C 2.301 176.948 174.600 0.077 0.000 1.032 40 S CA 1.427 59.660 58.200 0.056 0.000 1.005 40 S CB -0.398 62.812 63.200 0.017 0.000 0.867 40 S HN 0.543 nan 8.310 nan 0.000 0.449 41 A N 0.869 123.734 122.820 0.075 0.000 1.933 41 A HA -0.088 4.232 4.320 0.000 0.000 0.218 41 A C 1.889 179.536 177.584 0.105 0.000 1.175 41 A CA 1.439 53.527 52.037 0.085 0.000 0.628 41 A CB -0.843 18.189 19.000 0.052 0.000 0.814 41 A HN 0.521 nan 8.150 nan 0.000 0.444 42 F N 0.719 120.667 119.950 -0.004 0.000 2.102 42 F HA -0.170 4.357 4.527 0.000 0.000 0.298 42 F C 1.899 177.697 175.800 -0.002 0.000 1.105 42 F CA 1.864 59.864 58.000 -0.001 0.000 1.239 42 F CB -0.239 38.760 39.000 -0.002 0.000 0.991 42 F HN 0.186 nan 8.300 nan 0.000 0.474 43 I N 0.019 120.612 120.570 0.039 0.000 2.226 43 I HA -0.353 3.817 4.170 0.000 0.000 0.245 43 I C 2.482 178.499 176.117 -0.166 0.000 1.100 43 I CA 1.501 62.761 61.300 -0.066 0.000 1.374 43 I CB -0.492 37.559 38.000 0.086 0.000 1.057 43 I HN 0.219 nan 8.210 nan 0.000 0.413 44 M N -0.100 119.437 119.600 -0.105 0.000 2.149 44 M HA -0.201 4.279 4.480 0.000 0.000 0.261 44 M C 2.135 178.312 176.300 -0.204 0.000 1.064 44 M CA 1.576 56.792 55.300 -0.139 0.000 1.102 44 M CB -0.454 32.116 32.600 -0.050 0.000 1.369 44 M HN 0.173 nan 8.290 nan 0.000 0.408 45 E N 0.052 120.138 120.200 -0.189 0.000 2.152 45 E HA -0.051 4.299 4.350 0.000 0.000 0.192 45 E C 2.137 178.568 176.600 -0.281 0.000 0.983 45 E CA 1.243 57.524 56.400 -0.197 0.000 0.818 45 E CB -0.554 29.059 29.700 -0.144 0.000 0.758 45 E HN 0.583 nan 8.360 nan 0.000 0.467 46 G N 1.399 109.967 108.800 -0.387 0.000 2.418 46 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 46 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 46 G C 1.747 176.454 174.900 -0.322 0.000 1.158 46 G CA 1.233 46.116 45.100 -0.360 0.000 0.771 46 G HN 0.393 nan 8.290 nan 0.000 0.545 47 A N 0.694 123.209 122.820 -0.508 0.000 1.933 47 A HA 0.004 4.324 4.320 0.000 0.000 0.218 47 A C 2.333 179.610 177.584 -0.512 0.000 1.175 47 A CA 2.076 53.553 52.037 -0.933 0.000 0.628 47 A CB -0.375 17.708 19.000 -1.528 0.000 0.814 47 A HN 0.311 nan 8.150 nan 0.000 0.444 48 R N 0.496 120.790 120.500 -0.343 0.000 2.120 48 R HA -0.108 4.233 4.340 0.000 0.000 0.234 48 R C 1.034 177.244 176.300 -0.151 0.000 1.123 48 R CA 1.885 57.859 56.100 -0.210 0.000 0.975 48 R CB -0.618 29.582 30.300 -0.165 0.000 0.866 48 R HN 0.450 nan 8.270 nan 0.000 0.446 49 D N -1.160 119.148 120.400 -0.153 0.000 2.269 49 D HA 0.067 4.707 4.640 0.000 0.000 0.208 49 D C 0.888 177.150 176.300 -0.064 0.000 0.963 49 D CA 1.537 55.478 54.000 -0.098 0.000 0.864 49 D CB 0.118 40.858 40.800 -0.100 0.000 0.936 49 D HN 0.487 nan 8.370 nan 0.000 0.505 50 G N 0.519 109.277 108.800 -0.071 0.000 2.138 50 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 50 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 50 G C 0.217 175.158 174.900 0.068 0.000 0.998 50 G CA -0.335 44.770 45.100 0.009 0.000 0.668 50 G HN 0.246 nan 8.290 nan 0.000 0.516 51 K N 1.125 121.557 120.400 0.052 0.000 2.258 51 K HA 0.472 4.792 4.320 0.000 0.000 0.264 51 K C 1.241 177.994 176.600 0.255 0.000 1.007 51 K CA 0.420 56.770 56.287 0.105 0.000 0.941 51 K CB 0.724 33.257 32.500 0.054 0.000 0.966 51 K HN 0.492 nan 8.250 nan 0.000 0.480 52 S N 0.038 115.841 115.700 0.171 0.000 2.632 52 S HA 0.065 4.535 4.470 0.000 0.000 0.267 52 S C 1.391 176.058 174.600 0.111 0.000 1.276 52 S CA -0.967 57.302 58.200 0.115 0.000 0.998 52 S CB 1.227 64.450 63.200 0.039 0.000 0.953 52 S HN 0.330 nan 8.310 nan 0.000 0.547 53 V N 1.781 121.627 119.914 -0.113 0.000 2.343 53 V HA -0.178 3.942 4.120 0.000 0.000 0.247 53 V C 2.957 179.053 176.094 0.004 0.000 1.051 53 V CA 2.372 64.598 62.300 -0.123 0.000 1.036 53 V CB -1.743 29.901 31.823 -0.298 0.000 0.654 53 V HN 1.030 nan 8.190 nan 0.000 0.451 54 A N -0.351 122.466 122.820 -0.005 0.000 1.908 54 A HA -0.235 4.085 4.320 0.000 0.000 0.218 54 A C 2.482 180.103 177.584 0.061 0.000 1.181 54 A CA 2.427 54.480 52.037 0.026 0.000 0.627 54 A CB -0.738 18.272 19.000 0.016 0.000 0.818 54 A HN 0.530 nan 8.150 nan 0.000 0.445 55 S N -0.130 115.614 115.700 0.074 0.000 2.368 55 S HA -0.079 4.391 4.470 0.000 0.000 0.225 55 S C 1.814 176.491 174.600 0.130 0.000 1.030 55 S CA 1.464 59.721 58.200 0.096 0.000 0.999 55 S CB -0.450 62.805 63.200 0.091 0.000 0.844 55 S HN 0.507 nan 8.310 nan 0.000 0.459 56 L N 0.907 122.216 121.223 0.143 0.000 2.093 56 L HA -0.045 4.295 4.340 0.000 0.000 0.208 56 L C 2.440 179.406 176.870 0.160 0.000 1.085 56 L CA 0.968 55.912 54.840 0.174 0.000 0.755 56 L CB -0.548 41.623 42.059 0.187 0.000 0.904 56 L HN 0.338 nan 8.230 nan 0.000 0.435 57 M N -0.652 119.017 119.600 0.116 0.000 2.267 57 M HA -0.219 4.261 4.480 0.000 0.000 0.263 57 M C 2.085 178.438 176.300 0.088 0.000 1.063 57 M CA 1.491 56.843 55.300 0.087 0.000 1.090 57 M CB -0.237 32.406 32.600 0.073 0.000 1.392 57 M HN 0.188 nan 8.290 nan 0.000 0.422 58 E N 0.796 121.064 120.200 0.112 0.000 2.079 58 E HA -0.074 4.276 4.350 0.000 0.000 0.191 58 E C 1.595 178.298 176.600 0.171 0.000 0.961 58 E CA 1.181 57.657 56.400 0.125 0.000 0.823 58 E CB -0.051 29.732 29.700 0.139 0.000 0.789 58 E HN 0.406 nan 8.360 nan 0.000 0.459 59 E N -0.125 120.213 120.200 0.230 0.000 2.160 59 E HA -0.139 4.211 4.350 0.000 0.000 0.195 59 E C 1.883 178.606 176.600 0.205 0.000 0.991 59 E CA 0.909 57.493 56.400 0.307 0.000 0.810 59 E CB -0.320 29.612 29.700 0.387 0.000 0.742 59 E HN 0.449 nan 8.360 nan 0.000 0.466 60 G N 0.997 109.911 108.800 0.191 0.000 2.498 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 60 G C 1.358 176.196 174.900 -0.104 0.000 1.119 60 G CA 0.175 45.321 45.100 0.078 0.000 0.766 60 G HN 0.153 nan 8.290 nan 0.000 0.552 61 R N -0.259 120.126 120.500 -0.191 0.000 2.310 61 R HA 0.132 4.472 4.340 0.000 0.000 0.202 61 R C 0.409 176.355 176.300 -0.591 0.000 0.933 61 R CA 0.212 56.090 56.100 -0.370 0.000 1.054 61 R CB 0.123 30.172 30.300 -0.419 0.000 0.985 61 R HN 0.382 nan 8.270 nan 0.000 0.489 62 H N -0.780 118.231 119.070 -0.099 0.000 2.567 62 H HA 0.168 4.724 4.556 0.000 0.000 0.267 62 H C 1.215 176.419 175.328 -0.206 0.000 1.148 62 H CA -0.110 55.868 56.048 -0.115 0.000 1.031 62 H CB 0.856 30.575 29.762 -0.073 0.000 1.691 62 H HN -0.068 nan 8.280 nan 0.000 0.588 63 V N 0.233 120.007 119.914 -0.234 0.000 2.500 63 V HA 0.044 4.164 4.120 0.000 0.000 0.243 63 V C 0.962 176.953 176.094 -0.172 0.000 1.039 63 V CA 1.086 63.188 62.300 -0.329 0.000 1.053 63 V CB 0.371 31.907 31.823 -0.479 0.000 0.695 63 V HN 0.125 nan 8.190 nan 0.000 0.463 64 L N 0.081 121.229 121.223 -0.126 0.000 2.401 64 L HA 0.558 4.898 4.340 0.000 0.000 0.266 64 L C -0.157 176.681 176.870 -0.053 0.000 0.991 64 L CA -0.311 54.483 54.840 -0.078 0.000 0.818 64 L CB 2.413 44.429 42.059 -0.071 0.000 1.321 64 L HN 0.215 nan 8.230 nan 0.000 0.413 65 T N -2.499 112.036 114.554 -0.031 0.000 2.949 65 T HA 0.355 4.705 4.350 0.000 0.000 0.287 65 T C 0.819 175.511 174.700 -0.013 0.000 1.034 65 T CA -0.762 61.329 62.100 -0.016 0.000 1.018 65 T CB 1.917 70.783 68.868 -0.003 0.000 1.135 65 T HN 0.639 nan 8.240 nan 0.000 0.532 66 R N 0.606 121.102 120.500 -0.007 0.000 2.159 66 R HA -0.124 4.216 4.340 0.000 0.000 0.237 66 R C 2.077 178.376 176.300 -0.002 0.000 1.131 66 R CA 1.899 57.997 56.100 -0.002 0.000 0.982 66 R CB -0.175 30.126 30.300 0.001 0.000 0.868 66 R HN 0.874 nan 8.270 nan 0.000 0.453 67 E N -0.239 119.960 120.200 -0.003 0.000 2.481 67 E HA -0.162 4.188 4.350 0.000 0.000 0.195 67 E C 0.780 177.377 176.600 -0.005 0.000 1.047 67 E CA 0.670 57.069 56.400 -0.003 0.000 0.867 67 E CB 0.196 29.895 29.700 -0.002 0.000 0.858 67 E HN 0.531 nan 8.360 nan 0.000 0.513 68 Q N 0.880 120.675 119.800 -0.009 0.000 2.282 68 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 68 Q C 0.610 176.603 176.000 -0.011 0.000 0.878 68 Q CA 0.059 55.855 55.803 -0.012 0.000 0.944 68 Q CB 1.457 30.183 28.738 -0.020 0.000 1.100 68 Q HN 0.250 nan 8.270 nan 0.000 0.509 69 V N -3.318 116.592 119.914 -0.006 0.000 3.046 69 V HA 0.529 4.649 4.120 0.000 0.000 0.316 69 V C -0.124 175.974 176.094 0.007 0.000 1.104 69 V CA -1.349 60.951 62.300 0.000 0.000 1.006 69 V CB 1.737 33.562 31.823 0.004 0.000 1.058 69 V HN 0.016 nan 8.190 nan 0.000 0.440 70 M N 1.527 121.135 119.600 0.014 0.000 2.207 70 M HA 0.287 4.767 4.480 0.000 0.000 0.311 70 M C 0.492 176.802 176.300 0.016 0.000 1.127 70 M CA 0.233 55.542 55.300 0.015 0.000 1.181 70 M CB 0.227 32.839 32.600 0.021 0.000 1.409 70 M HN 0.938 nan 8.290 nan 0.000 0.461 71 E N 0.291 120.498 120.200 0.012 0.000 2.414 71 E HA 0.123 4.473 4.350 0.000 0.000 0.263 71 E C 0.932 177.539 176.600 0.011 0.000 1.000 71 E CA 0.939 57.344 56.400 0.009 0.000 0.914 71 E CB 0.288 29.991 29.700 0.005 0.000 0.948 71 E HN 0.794 nan 8.360 nan 0.000 0.444 72 G N 2.679 111.485 108.800 0.010 0.000 2.284 72 G HA2 -0.343 3.617 3.960 0.000 0.000 0.247 72 G HA3 -0.343 3.617 3.960 0.000 0.000 0.247 72 G C 0.960 175.872 174.900 0.020 0.000 1.012 72 G CA 0.275 45.379 45.100 0.008 0.000 0.618 72 G HN 0.496 nan 8.290 nan 0.000 0.521 73 V N 2.180 122.117 119.914 0.038 0.000 2.287 73 V HA -0.135 3.985 4.120 0.000 0.000 0.248 73 V C 0.773 176.912 176.094 0.075 0.000 1.053 73 V CA 2.922 65.268 62.300 0.077 0.000 1.027 73 V CB -1.123 30.750 31.823 0.082 0.000 0.646 73 V HN 0.420 nan 8.190 nan 0.000 0.447 74 P HA -0.143 nan 4.420 nan 0.000 0.216 74 P C 1.365 178.688 177.300 0.038 0.000 1.150 74 P CA 1.274 64.394 63.100 0.034 0.000 0.837 74 P CB 0.007 31.717 31.700 0.018 0.000 0.786 75 E N -1.659 118.559 120.200 0.029 0.000 2.358 75 E HA 0.015 4.365 4.350 0.000 0.000 0.195 75 E C 1.706 178.319 176.600 0.021 0.000 1.010 75 E CA 0.825 57.237 56.400 0.020 0.000 0.856 75 E CB -0.677 29.028 29.700 0.007 0.000 0.795 75 E HN 0.293 nan 8.360 nan 0.000 0.504 76 M N -0.257 119.362 119.600 0.032 0.000 2.595 76 M HA 0.139 4.619 4.480 0.000 0.000 0.248 76 M C 0.038 176.410 176.300 0.119 0.000 1.119 76 M CA 0.634 55.939 55.300 0.009 0.000 1.079 76 M CB 0.525 33.088 32.600 -0.061 0.000 1.472 76 M HN -0.060 nan 8.290 nan 0.000 0.501 77 I N 1.484 122.132 120.570 0.131 0.000 2.750 77 I HA 0.166 4.336 4.170 0.000 0.000 0.279 77 I C -1.642 174.519 176.117 0.074 0.000 1.206 77 I CA -1.332 60.049 61.300 0.135 0.000 1.101 77 I CB 0.747 38.818 38.000 0.117 0.000 1.431 77 I HN -0.083 nan 8.210 nan 0.000 0.551 78 P HA -0.088 nan 4.420 nan 0.000 0.222 78 P C -0.419 176.921 177.300 0.067 0.000 1.147 78 P CA 1.306 64.444 63.100 0.063 0.000 0.790 78 P CB -0.038 31.699 31.700 0.062 0.000 0.780 79 D N -2.419 118.004 120.400 0.038 0.000 2.694 79 D HA 0.475 5.115 4.640 0.000 0.000 0.260 79 D C -1.258 175.024 176.300 -0.029 0.000 1.250 79 D CA -0.773 53.212 54.000 -0.024 0.000 0.763 79 D CB 0.322 41.069 40.800 -0.088 0.000 1.311 79 D HN -0.176 nan 8.370 nan 0.000 0.420 80 I N 0.099 120.632 120.570 -0.063 0.000 2.582 80 I HA 0.371 4.541 4.170 0.000 0.000 0.292 80 I C -0.995 175.093 176.117 -0.049 0.000 1.066 80 I CA -0.625 60.652 61.300 -0.039 0.000 1.053 80 I CB 2.044 40.027 38.000 -0.027 0.000 1.241 80 I HN 0.332 nan 8.210 nan 0.000 0.421 81 Q N 4.601 124.387 119.800 -0.024 0.000 2.347 81 Q HA 0.776 5.116 4.340 0.000 0.000 0.271 81 Q C -1.559 174.448 176.000 0.011 0.000 1.064 81 Q CA -0.707 55.088 55.803 -0.013 0.000 0.800 81 Q CB 3.730 32.458 28.738 -0.017 0.000 1.304 81 Q HN 0.425 nan 8.270 nan 0.000 0.438 82 V N 1.339 121.271 119.914 0.030 0.000 3.077 82 V HA 0.394 4.514 4.120 0.000 0.000 0.299 82 V C -1.755 174.381 176.094 0.070 0.000 1.276 82 V CA -0.405 61.920 62.300 0.042 0.000 0.993 82 V CB 2.499 34.345 31.823 0.039 0.000 1.076 82 V HN 0.805 nan 8.190 nan 0.000 0.434 83 E N 3.155 123.395 120.200 0.067 0.000 2.244 83 E HA 0.867 5.217 4.350 0.000 0.000 0.266 83 E C -0.664 175.982 176.600 0.077 0.000 0.914 83 E CA -0.607 55.854 56.400 0.102 0.000 0.794 83 E CB 2.393 32.139 29.700 0.077 0.000 1.210 83 E HN 1.067 nan 8.360 nan 0.000 0.414 84 A N 0.999 123.887 122.820 0.113 0.000 2.610 84 A HA 0.492 4.812 4.320 0.000 0.000 0.291 84 A C -0.898 176.705 177.584 0.032 0.000 1.086 84 A CA -0.760 51.268 52.037 -0.014 0.000 0.677 84 A CB 1.674 20.563 19.000 -0.186 0.000 1.278 84 A HN 0.422 nan 8.150 nan 0.000 0.414 85 T N 2.058 116.584 114.554 -0.046 0.000 2.738 85 T HA 0.455 4.805 4.350 0.000 0.000 0.294 85 T C -0.359 174.313 174.700 -0.047 0.000 0.914 85 T CA 0.724 62.832 62.100 0.012 0.000 1.052 85 T CB -1.020 67.841 68.868 -0.012 0.000 0.897 85 T HN 0.310 nan 8.240 nan 0.000 0.522 86 F N 3.402 123.340 119.950 -0.020 0.000 2.362 86 F HA 0.301 4.828 4.527 0.000 0.000 0.311 86 F C -1.043 174.747 175.800 -0.018 0.000 1.161 86 F CA -2.346 55.642 58.000 -0.020 0.000 1.085 86 F CB 0.370 39.360 39.000 -0.016 0.000 1.311 86 F HN 0.348 nan 8.300 nan 0.000 0.524 87 P HA -0.148 nan 4.420 nan 0.000 0.219 87 P C 0.073 177.423 177.300 0.084 0.000 1.146 87 P CA 1.385 64.540 63.100 0.090 0.000 0.808 87 P CB -0.013 31.732 31.700 0.075 0.000 0.779 88 D N -1.488 118.978 120.400 0.109 0.000 2.587 88 D HA 0.285 4.925 4.640 0.000 0.000 0.233 88 D C 0.892 177.229 176.300 0.062 0.000 1.213 88 D CA -0.226 53.810 54.000 0.060 0.000 0.827 88 D CB -0.474 40.341 40.800 0.025 0.000 1.006 88 D HN 0.116 nan 8.370 nan 0.000 0.490 89 G N 0.066 108.921 108.800 0.093 0.000 2.660 89 G HA2 -0.171 3.789 3.960 0.000 0.000 0.247 89 G HA3 -0.171 3.789 3.960 0.000 0.000 0.247 89 G C -0.478 174.506 174.900 0.140 0.000 1.328 89 G CA -0.500 44.651 45.100 0.084 0.000 0.884 89 G HN 0.240 nan 8.290 nan 0.000 0.531 90 S N 1.458 117.221 115.700 0.105 0.000 2.533 90 S HA 0.520 4.990 4.470 0.000 0.000 0.282 90 S C 0.265 174.930 174.600 0.108 0.000 1.304 90 S CA 0.016 58.296 58.200 0.133 0.000 1.063 90 S CB 0.860 64.106 63.200 0.076 0.000 0.881 90 S HN 0.639 nan 8.310 nan 0.000 0.493 91 K N 1.605 122.108 120.400 0.172 0.000 2.477 91 K HA 0.446 4.766 4.320 0.000 0.000 0.255 91 K C -1.152 175.498 176.600 0.085 0.000 0.952 91 K CA -0.881 55.400 56.287 -0.010 0.000 0.826 91 K CB 2.011 34.257 32.500 -0.423 0.000 1.331 91 K HN 0.446 nan 8.250 nan 0.000 0.437 92 L N 1.371 122.599 121.223 0.009 0.000 2.275 92 L HA 0.421 4.761 4.340 0.000 0.000 0.288 92 L C -1.098 175.789 176.870 0.028 0.000 1.046 92 L CA -0.448 54.415 54.840 0.040 0.000 0.805 92 L CB 1.464 43.532 42.059 0.015 0.000 1.193 92 L HN 0.308 nan 8.230 nan 0.000 0.426 93 V N 4.329 124.289 119.914 0.075 0.000 2.384 93 V HA 0.509 4.629 4.120 0.000 0.000 0.287 93 V C -0.026 176.077 176.094 0.016 0.000 1.020 93 V CA -0.390 61.950 62.300 0.067 0.000 0.850 93 V CB 1.597 33.509 31.823 0.149 0.000 0.987 93 V HN 0.875 nan 8.190 nan 0.000 0.436 94 T N 4.648 119.184 114.554 -0.030 0.000 2.791 94 T HA 0.504 4.854 4.350 0.000 0.000 0.288 94 T C -0.369 174.222 174.700 -0.183 0.000 0.999 94 T CA -0.348 61.672 62.100 -0.132 0.000 0.952 94 T CB 1.418 70.178 68.868 -0.179 0.000 0.938 94 T HN 0.327 nan 8.240 nan 0.000 0.444 95 V N 5.419 125.222 119.914 -0.184 0.000 2.334 95 V HA 0.290 4.410 4.120 0.000 0.000 0.281 95 V C 0.110 176.090 176.094 -0.191 0.000 1.016 95 V CA -0.972 61.254 62.300 -0.124 0.000 0.832 95 V CB 0.405 32.205 31.823 -0.038 0.000 0.999 95 V HN 0.834 nan 8.190 nan 0.000 0.439 96 H N 4.987 124.059 119.070 0.002 0.000 2.610 96 H HA 0.238 4.794 4.556 0.000 0.000 0.336 96 H C 0.536 175.855 175.328 -0.015 0.000 1.087 96 H CA -0.164 55.883 56.048 -0.002 0.000 1.405 96 H CB 0.724 30.486 29.762 0.000 0.000 1.460 96 H HN 0.669 nan 8.280 nan 0.000 0.538 97 N N 2.701 121.461 118.700 0.100 0.000 2.678 97 N HA -0.147 4.593 4.740 0.000 0.000 0.268 97 N C -1.674 173.833 175.510 -0.004 0.000 1.010 97 N CA 0.228 53.303 53.050 0.043 0.000 0.784 97 N CB -0.521 37.991 38.487 0.042 0.000 0.905 97 N HN 0.586 nan 8.380 nan 0.000 0.552 98 P HA -0.112 nan 4.420 nan 0.000 0.218 98 P C 0.653 177.906 177.300 -0.080 0.000 1.148 98 P CA 1.150 64.212 63.100 -0.063 0.000 0.822 98 P CB 0.414 32.083 31.700 -0.052 0.000 0.784 99 I N 1.373 121.916 120.570 -0.045 0.000 2.339 99 I HA 0.340 4.510 4.170 0.000 0.000 0.290 99 I C 0.650 176.752 176.117 -0.025 0.000 0.994 99 I CA -1.014 60.262 61.300 -0.039 0.000 1.191 99 I CB 1.273 39.261 38.000 -0.020 0.000 1.343 99 I HN -0.150 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.554 120.570 -0.027 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 100 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494