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 1krc_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 32.584 32.600 -0.028 0.000 1.302 2 E N 2.173 122.363 120.200 -0.017 0.000 2.271 2 E HA -0.129 4.221 4.350 0.000 0.000 0.223 2 E C -0.997 175.594 176.600 -0.016 0.000 1.223 2 E CA 0.450 56.842 56.400 -0.014 0.000 0.704 2 E CB -1.717 27.976 29.700 -0.012 0.000 1.194 2 E HN 0.477 nan 8.360 nan 0.000 0.375 3 L N 0.963 122.175 121.223 -0.018 0.000 2.410 3 L HA 0.164 4.504 4.340 0.000 0.000 0.273 3 L C 1.426 178.287 176.870 -0.014 0.000 1.144 3 L CA 0.257 55.085 54.840 -0.019 0.000 0.863 3 L CB 0.144 42.189 42.059 -0.023 0.000 1.140 3 L HN 0.265 nan 8.230 nan 0.000 0.463 4 T N 0.310 114.856 114.554 -0.013 0.000 2.788 4 T HA 0.216 4.566 4.350 0.000 0.000 0.287 4 T C -1.803 172.893 174.700 -0.007 0.000 1.007 4 T CA -1.631 60.465 62.100 -0.008 0.000 1.005 4 T CB 1.058 69.922 68.868 -0.007 0.000 1.012 4 T HN 0.317 nan 8.240 nan 0.000 0.530 5 P HA -0.117 nan 4.420 nan 0.000 0.216 5 P C 1.817 179.117 177.300 -0.000 0.000 1.150 5 P CA 0.986 64.086 63.100 -0.001 0.000 0.837 5 P CB -0.038 31.663 31.700 0.002 0.000 0.786 6 R N 0.368 120.868 120.500 -0.000 0.000 2.115 6 R HA -0.099 4.241 4.340 0.000 0.000 0.230 6 R C 1.645 177.943 176.300 -0.004 0.000 1.111 6 R CA 1.528 57.628 56.100 0.001 0.000 0.976 6 R CB -1.129 29.173 30.300 0.003 0.000 0.870 6 R HN 0.222 nan 8.270 nan 0.000 0.445 7 E N 1.124 121.318 120.200 -0.011 0.000 2.072 7 E HA -0.071 4.279 4.350 0.000 0.000 0.190 7 E C 1.912 178.499 176.600 -0.021 0.000 0.982 7 E CA 1.045 57.432 56.400 -0.022 0.000 0.803 7 E CB 0.102 29.785 29.700 -0.030 0.000 0.755 7 E HN 0.375 nan 8.360 nan 0.000 0.453 8 K N 0.598 120.990 120.400 -0.013 0.000 2.148 8 K HA -0.150 4.170 4.320 0.000 0.000 0.204 8 K C 1.700 178.303 176.600 0.004 0.000 1.050 8 K CA 1.189 57.472 56.287 -0.007 0.000 0.942 8 K CB 0.013 32.511 32.500 -0.004 0.000 0.724 8 K HN 0.013 nan 8.250 nan 0.000 0.446 9 D N 0.932 121.336 120.400 0.006 0.000 2.144 9 D HA -0.110 4.530 4.640 0.000 0.000 0.200 9 D C 1.611 177.924 176.300 0.021 0.000 0.978 9 D CA 1.097 55.105 54.000 0.014 0.000 0.833 9 D CB 0.257 41.064 40.800 0.012 0.000 0.961 9 D HN -0.093 nan 8.370 nan 0.000 0.470 10 K N 0.114 120.523 120.400 0.015 0.000 2.211 10 K HA -0.027 4.293 4.320 0.000 0.000 0.203 10 K C 2.225 178.857 176.600 0.053 0.000 1.050 10 K CA 0.207 56.509 56.287 0.026 0.000 0.945 10 K CB -0.347 32.155 32.500 0.003 0.000 0.732 10 K HN 0.324 nan 8.250 nan 0.000 0.451 11 L N 0.691 121.934 121.223 0.034 0.000 2.191 11 L HA -0.118 4.222 4.340 0.000 0.000 0.212 11 L C 2.402 179.348 176.870 0.126 0.000 1.103 11 L CA 0.575 55.453 54.840 0.064 0.000 0.769 11 L CB -0.309 41.762 42.059 0.019 0.000 0.908 11 L HN 0.127 nan 8.230 nan 0.000 0.438 12 L N -0.650 120.619 121.223 0.078 0.000 2.056 12 L HA -0.215 4.125 4.340 0.000 0.000 0.207 12 L C 2.451 179.361 176.870 0.067 0.000 1.078 12 L CA 0.982 55.860 54.840 0.064 0.000 0.749 12 L CB -0.006 42.075 42.059 0.037 0.000 0.901 12 L HN 0.197 nan 8.230 nan 0.000 0.433 13 L N -0.552 120.715 121.223 0.073 0.000 2.017 13 L HA -0.225 4.115 4.340 0.000 0.000 0.208 13 L C 2.263 179.186 176.870 0.088 0.000 1.073 13 L CA 1.925 56.801 54.840 0.060 0.000 0.745 13 L CB -0.906 41.187 42.059 0.056 0.000 0.894 13 L HN 0.342 nan 8.230 nan 0.000 0.432 14 F N 0.134 120.075 119.950 -0.016 0.000 2.095 14 F HA -0.256 4.271 4.527 0.000 0.000 0.298 14 F C 2.206 177.999 175.800 -0.012 0.000 1.104 14 F CA 2.332 60.323 58.000 -0.015 0.000 1.232 14 F CB -0.737 38.252 39.000 -0.018 0.000 0.987 14 F HN 0.113 nan 8.300 nan 0.000 0.475 15 T N 0.502 115.099 114.554 0.073 0.000 2.867 15 T HA -0.078 4.272 4.350 0.000 0.000 0.268 15 T C 2.193 176.833 174.700 -0.099 0.000 1.057 15 T CA 1.106 63.179 62.100 -0.045 0.000 1.136 15 T CB -0.719 68.191 68.868 0.071 0.000 0.874 15 T HN 0.384 nan 8.240 nan 0.000 0.466 16 A N 1.430 124.215 122.820 -0.058 0.000 1.930 16 A HA 0.253 4.573 4.320 0.000 0.000 0.217 16 A C 2.626 180.150 177.584 -0.101 0.000 1.175 16 A CA 1.562 53.562 52.037 -0.062 0.000 0.627 16 A CB -0.959 18.017 19.000 -0.040 0.000 0.815 16 A HN 0.496 nan 8.150 nan 0.000 0.443 17 A N -0.178 122.561 122.820 -0.136 0.000 1.930 17 A HA 0.005 4.325 4.320 0.000 0.000 0.217 17 A C 2.104 179.567 177.584 -0.202 0.000 1.175 17 A CA 1.302 53.246 52.037 -0.155 0.000 0.627 17 A CB -0.545 18.362 19.000 -0.155 0.000 0.815 17 A HN 0.467 nan 8.150 nan 0.000 0.443 18 L N -0.387 120.657 121.223 -0.298 0.000 2.079 18 L HA -0.182 4.158 4.340 0.000 0.000 0.210 18 L C 2.512 179.297 176.870 -0.143 0.000 1.081 18 L CA 1.139 55.822 54.840 -0.261 0.000 0.752 18 L CB -0.639 41.240 42.059 -0.299 0.000 0.896 18 L HN 0.272 nan 8.230 nan 0.000 0.433 19 V N 0.078 119.924 119.914 -0.114 0.000 2.261 19 V HA -0.285 3.835 4.120 0.000 0.000 0.246 19 V C 2.764 178.820 176.094 -0.064 0.000 1.047 19 V CA 1.894 64.150 62.300 -0.073 0.000 1.015 19 V CB -0.963 30.825 31.823 -0.058 0.000 0.642 19 V HN 0.480 nan 8.190 nan 0.000 0.446 20 A N -0.487 122.291 122.820 -0.070 0.000 1.902 20 A HA -0.270 4.050 4.320 0.000 0.000 0.217 20 A C 2.296 179.847 177.584 -0.055 0.000 1.181 20 A CA 1.936 53.938 52.037 -0.059 0.000 0.623 20 A CB -0.583 18.378 19.000 -0.064 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 E N -0.317 119.842 120.200 -0.069 0.000 2.097 21 E HA -0.249 4.101 4.350 0.000 0.000 0.196 21 E C 2.237 178.809 176.600 -0.047 0.000 1.000 21 E CA 1.392 57.757 56.400 -0.059 0.000 0.804 21 E CB -0.079 29.573 29.700 -0.080 0.000 0.740 21 E HN 0.614 nan 8.360 nan 0.000 0.454 22 R N -0.361 120.110 120.500 -0.049 0.000 2.093 22 R HA 0.013 4.353 4.340 0.000 0.000 0.224 22 R C 2.546 178.829 176.300 -0.028 0.000 1.101 22 R CA 1.047 57.125 56.100 -0.036 0.000 0.979 22 R CB -0.032 30.246 30.300 -0.037 0.000 0.877 22 R HN 0.082 nan 8.270 nan 0.000 0.441 23 R N 0.270 120.752 120.500 -0.030 0.000 2.092 23 R HA -0.097 4.243 4.340 0.000 0.000 0.231 23 R C 2.158 178.446 176.300 -0.020 0.000 1.119 23 R CA 0.904 56.990 56.100 -0.023 0.000 0.970 23 R CB -0.355 29.932 30.300 -0.022 0.000 0.864 23 R HN 0.100 nan 8.270 nan 0.000 0.440 24 L N 0.795 122.004 121.223 -0.024 0.000 2.093 24 L HA -0.028 4.312 4.340 0.000 0.000 0.208 24 L C 2.189 179.048 176.870 -0.018 0.000 1.085 24 L CA 1.746 56.573 54.840 -0.022 0.000 0.755 24 L CB -0.551 41.492 42.059 -0.027 0.000 0.904 24 L HN 0.108 nan 8.230 nan 0.000 0.435 25 A N -0.499 122.310 122.820 -0.019 0.000 1.972 25 A HA -0.180 4.140 4.320 0.000 0.000 0.219 25 A C 2.359 179.935 177.584 -0.012 0.000 1.169 25 A CA 1.467 53.495 52.037 -0.015 0.000 0.635 25 A CB -0.534 18.456 19.000 -0.016 0.000 0.810 25 A HN 0.499 nan 8.150 nan 0.000 0.446 26 R N -1.486 119.006 120.500 -0.013 0.000 2.235 26 R HA 0.065 4.405 4.340 0.000 0.000 0.213 26 R C 1.233 177.528 176.300 -0.009 0.000 1.059 26 R CA 0.672 56.766 56.100 -0.010 0.000 0.997 26 R CB -0.204 30.090 30.300 -0.010 0.000 0.884 26 R HN 0.765 nan 8.270 nan 0.000 0.462 27 G N 0.967 109.761 108.800 -0.010 0.000 2.130 27 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 27 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 27 G C -0.020 174.875 174.900 -0.008 0.000 0.999 27 G CA -0.348 44.747 45.100 -0.009 0.000 0.686 27 G HN 0.119 nan 8.290 nan 0.000 0.515 28 L N -0.195 121.023 121.223 -0.009 0.000 2.421 28 L HA 0.473 4.813 4.340 0.000 0.000 0.263 28 L C 0.964 177.830 176.870 -0.007 0.000 1.122 28 L CA -0.642 54.194 54.840 -0.007 0.000 0.804 28 L CB 0.813 42.867 42.059 -0.008 0.000 1.150 28 L HN 0.005 nan 8.230 nan 0.000 0.457 29 K N 2.728 123.126 120.400 -0.004 0.000 2.276 29 K HA 0.372 4.692 4.320 0.000 0.000 0.285 29 K C -0.727 175.873 176.600 -0.001 0.000 1.062 29 K CA -0.315 55.970 56.287 -0.002 0.000 0.918 29 K CB 0.693 33.194 32.500 0.002 0.000 1.055 29 K HN 0.388 nan 8.250 nan 0.000 0.477 30 L N 3.533 124.754 121.223 -0.004 0.000 2.461 30 L HA 0.006 4.346 4.340 0.000 0.000 0.272 30 L C 0.906 177.782 176.870 0.010 0.000 1.197 30 L CA -0.362 54.475 54.840 -0.005 0.000 0.836 30 L CB -0.015 42.033 42.059 -0.018 0.000 1.105 30 L HN 0.765 nan 8.230 nan 0.000 0.477 31 N N 0.897 119.607 118.700 0.017 0.000 2.514 31 N HA -0.015 4.725 4.740 0.000 0.000 0.299 31 N C 0.675 176.230 175.510 0.076 0.000 1.292 31 N CA -0.302 52.780 53.050 0.052 0.000 0.963 31 N CB -0.040 38.480 38.487 0.056 0.000 1.124 31 N HN 0.537 nan 8.380 nan 0.000 0.580 32 Y N 0.535 120.832 120.300 -0.006 0.000 2.070 32 Y HA 0.041 4.591 4.550 0.000 0.000 0.279 32 Y C -0.906 174.991 175.900 -0.004 0.000 1.134 32 Y CA 2.159 60.256 58.100 -0.004 0.000 1.113 32 Y CB -1.450 37.009 38.460 -0.002 0.000 0.981 32 Y HN 0.455 nan 8.280 nan 0.000 0.487 33 P HA -0.179 nan 4.420 nan 0.000 0.216 33 P C 0.890 178.071 177.300 -0.199 0.000 1.150 33 P CA 2.193 65.121 63.100 -0.288 0.000 0.837 33 P CB -0.083 31.573 31.700 -0.073 0.000 0.786 34 E N -0.012 120.121 120.200 -0.111 0.000 2.077 34 E HA -0.102 4.248 4.350 0.000 0.000 0.193 34 E C 2.322 178.862 176.600 -0.100 0.000 0.989 34 E CA 1.273 57.622 56.400 -0.085 0.000 0.800 34 E CB -0.374 29.296 29.700 -0.049 0.000 0.746 34 E HN 0.227 nan 8.360 nan 0.000 0.452 35 S N 0.379 116.012 115.700 -0.112 0.000 2.355 35 S HA -0.126 4.344 4.470 0.000 0.000 0.222 35 S C 2.236 176.760 174.600 -0.126 0.000 1.031 35 S CA 0.972 59.113 58.200 -0.099 0.000 0.993 35 S CB -0.155 63.004 63.200 -0.068 0.000 0.859 35 S HN 0.058 nan 8.310 nan 0.000 0.453 36 V N 2.134 121.919 119.914 -0.215 0.000 2.332 36 V HA -0.219 3.901 4.120 0.000 0.000 0.248 36 V C 2.610 178.633 176.094 -0.119 0.000 1.055 36 V CA 1.751 63.934 62.300 -0.196 0.000 1.038 36 V CB -1.243 30.379 31.823 -0.334 0.000 0.651 36 V HN 0.538 nan 8.190 nan 0.000 0.450 37 A N -0.352 122.395 122.820 -0.122 0.000 1.898 37 A HA -0.160 4.160 4.320 0.000 0.000 0.216 37 A C 2.161 179.718 177.584 -0.046 0.000 1.181 37 A CA 1.950 53.943 52.037 -0.074 0.000 0.620 37 A CB -0.523 18.429 19.000 -0.080 0.000 0.819 37 A HN 0.439 nan 8.150 nan 0.000 0.442 38 L N 0.100 121.292 121.223 -0.053 0.000 1.994 38 L HA -0.102 4.238 4.340 0.000 0.000 0.208 38 L C 2.290 179.171 176.870 0.017 0.000 1.071 38 L CA 1.818 56.641 54.840 -0.028 0.000 0.745 38 L CB -0.372 41.661 42.059 -0.044 0.000 0.892 38 L HN 0.443 nan 8.230 nan 0.000 0.431 39 I N -1.371 119.197 120.570 -0.004 0.000 2.286 39 I HA -0.277 3.893 4.170 0.000 0.000 0.248 39 I C 2.364 178.544 176.117 0.106 0.000 1.115 39 I CA 1.210 62.527 61.300 0.030 0.000 1.392 39 I CB -0.460 37.527 38.000 -0.022 0.000 1.065 39 I HN 0.215 nan 8.210 nan 0.000 0.418 40 S N 0.887 116.618 115.700 0.052 0.000 2.356 40 S HA -0.148 4.322 4.470 0.000 0.000 0.223 40 S C 2.286 176.930 174.600 0.074 0.000 1.032 40 S CA 1.380 59.612 58.200 0.054 0.000 1.005 40 S CB -0.336 62.874 63.200 0.017 0.000 0.867 40 S HN 0.547 nan 8.310 nan 0.000 0.449 41 A N 0.872 123.737 122.820 0.075 0.000 1.972 41 A HA -0.061 4.259 4.320 0.000 0.000 0.219 41 A C 1.874 179.516 177.584 0.097 0.000 1.169 41 A CA 1.323 53.411 52.037 0.085 0.000 0.635 41 A CB -0.826 18.212 19.000 0.063 0.000 0.810 41 A HN 0.516 nan 8.150 nan 0.000 0.446 42 F N 0.816 120.763 119.950 -0.005 0.000 2.095 42 F HA -0.186 4.341 4.527 0.000 0.000 0.298 42 F C 1.887 177.682 175.800 -0.008 0.000 1.104 42 F CA 1.918 59.916 58.000 -0.004 0.000 1.232 42 F CB -0.261 38.736 39.000 -0.006 0.000 0.987 42 F HN 0.186 nan 8.300 nan 0.000 0.475 43 I N 0.024 120.604 120.570 0.016 0.000 2.286 43 I HA -0.350 3.820 4.170 0.000 0.000 0.248 43 I C 2.457 178.469 176.117 -0.175 0.000 1.115 43 I CA 1.424 62.672 61.300 -0.086 0.000 1.392 43 I CB -0.475 37.571 38.000 0.076 0.000 1.065 43 I HN 0.237 nan 8.210 nan 0.000 0.418 44 M N -0.169 119.363 119.600 -0.113 0.000 2.159 44 M HA -0.181 4.299 4.480 0.000 0.000 0.263 44 M C 2.094 178.269 176.300 -0.208 0.000 1.063 44 M CA 1.526 56.741 55.300 -0.140 0.000 1.110 44 M CB -0.461 32.108 32.600 -0.052 0.000 1.374 44 M HN 0.150 nan 8.290 nan 0.000 0.411 45 E N 0.170 120.252 120.200 -0.197 0.000 2.208 45 E HA -0.043 4.307 4.350 0.000 0.000 0.193 45 E C 2.107 178.528 176.600 -0.297 0.000 0.988 45 E CA 1.141 57.418 56.400 -0.206 0.000 0.828 45 E CB -0.535 29.075 29.700 -0.150 0.000 0.763 45 E HN 0.578 nan 8.360 nan 0.000 0.478 46 G N 1.376 109.929 108.800 -0.411 0.000 2.421 46 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 46 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 46 G C 1.750 176.434 174.900 -0.360 0.000 1.171 46 G CA 1.248 46.110 45.100 -0.397 0.000 0.775 46 G HN 0.396 nan 8.290 nan 0.000 0.543 47 A N 0.742 123.235 122.820 -0.545 0.000 1.902 47 A HA -0.033 4.287 4.320 0.000 0.000 0.217 47 A C 2.339 179.585 177.584 -0.563 0.000 1.181 47 A CA 2.170 53.605 52.037 -1.004 0.000 0.623 47 A CB -0.420 17.618 19.000 -1.603 0.000 0.818 47 A HN 0.307 nan 8.150 nan 0.000 0.443 48 R N 0.589 120.866 120.500 -0.372 0.000 2.105 48 R HA -0.137 4.203 4.340 0.000 0.000 0.239 48 R C 1.011 177.209 176.300 -0.169 0.000 1.135 48 R CA 2.039 58.001 56.100 -0.230 0.000 0.967 48 R CB -0.692 29.503 30.300 -0.176 0.000 0.861 48 R HN 0.480 nan 8.270 nan 0.000 0.442 49 D N -1.251 119.047 120.400 -0.170 0.000 2.312 49 D HA 0.082 4.722 4.640 0.000 0.000 0.211 49 D C 0.857 177.110 176.300 -0.079 0.000 0.964 49 D CA 1.415 55.349 54.000 -0.110 0.000 0.877 49 D CB 0.095 40.831 40.800 -0.107 0.000 0.924 49 D HN 0.490 nan 8.370 nan 0.000 0.515 50 G N 0.742 109.484 108.800 -0.097 0.000 2.134 50 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 50 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 50 G C 0.187 175.118 174.900 0.052 0.000 0.993 50 G CA -0.331 44.763 45.100 -0.010 0.000 0.669 50 G HN 0.247 nan 8.290 nan 0.000 0.519 51 K N 1.104 121.520 120.400 0.026 0.000 2.258 51 K HA 0.472 4.792 4.320 0.000 0.000 0.264 51 K C 1.249 177.996 176.600 0.245 0.000 1.007 51 K CA 0.359 56.697 56.287 0.086 0.000 0.941 51 K CB 0.830 33.350 32.500 0.034 0.000 0.966 51 K HN 0.498 nan 8.250 nan 0.000 0.480 52 S N 0.196 116.002 115.700 0.177 0.000 2.614 52 S HA 0.044 4.514 4.470 0.000 0.000 0.265 52 S C 1.439 176.125 174.600 0.142 0.000 1.303 52 S CA -0.945 57.340 58.200 0.142 0.000 1.000 52 S CB 1.112 64.344 63.200 0.053 0.000 0.935 52 S HN 0.338 nan 8.310 nan 0.000 0.551 53 V N 1.747 121.624 119.914 -0.062 0.000 2.343 53 V HA -0.189 3.931 4.120 0.000 0.000 0.247 53 V C 2.940 179.040 176.094 0.010 0.000 1.051 53 V CA 2.371 64.618 62.300 -0.088 0.000 1.036 53 V CB -1.744 29.917 31.823 -0.271 0.000 0.654 53 V HN 1.029 nan 8.190 nan 0.000 0.451 54 A N -0.395 122.425 122.820 0.001 0.000 1.908 54 A HA -0.229 4.091 4.320 0.000 0.000 0.218 54 A C 2.481 180.098 177.584 0.056 0.000 1.181 54 A CA 2.384 54.436 52.037 0.025 0.000 0.627 54 A CB -0.707 18.304 19.000 0.017 0.000 0.818 54 A HN 0.532 nan 8.150 nan 0.000 0.445 55 S N -0.048 115.695 115.700 0.072 0.000 2.356 55 S HA -0.090 4.380 4.470 0.000 0.000 0.223 55 S C 1.824 176.495 174.600 0.119 0.000 1.032 55 S CA 1.494 59.750 58.200 0.092 0.000 1.005 55 S CB -0.480 62.775 63.200 0.091 0.000 0.867 55 S HN 0.512 nan 8.310 nan 0.000 0.449 56 L N 0.957 122.258 121.223 0.131 0.000 2.083 56 L HA -0.070 4.270 4.340 0.000 0.000 0.209 56 L C 2.471 179.422 176.870 0.135 0.000 1.083 56 L CA 1.019 55.953 54.840 0.157 0.000 0.752 56 L CB -0.587 41.571 42.059 0.165 0.000 0.899 56 L HN 0.339 nan 8.230 nan 0.000 0.433 57 M N -0.648 119.005 119.600 0.088 0.000 2.267 57 M HA -0.223 4.257 4.480 0.000 0.000 0.263 57 M C 2.095 178.418 176.300 0.038 0.000 1.063 57 M CA 1.521 56.849 55.300 0.048 0.000 1.090 57 M CB -0.242 32.380 32.600 0.036 0.000 1.392 57 M HN 0.188 nan 8.290 nan 0.000 0.422 58 E N 0.736 120.973 120.200 0.062 0.000 2.079 58 E HA -0.067 4.283 4.350 0.000 0.000 0.191 58 E C 1.574 178.198 176.600 0.040 0.000 0.961 58 E CA 1.115 57.544 56.400 0.049 0.000 0.823 58 E CB -0.014 29.741 29.700 0.093 0.000 0.789 58 E HN 0.417 nan 8.360 nan 0.000 0.459 59 E N -0.130 120.158 120.200 0.146 0.000 2.204 59 E HA -0.114 4.236 4.350 0.000 0.000 0.195 59 E C 1.832 178.480 176.600 0.080 0.000 0.990 59 E CA 0.856 57.385 56.400 0.214 0.000 0.821 59 E CB -0.241 29.688 29.700 0.380 0.000 0.750 59 E HN 0.424 nan 8.360 nan 0.000 0.477 60 G N 1.039 109.902 108.800 0.106 0.000 2.509 60 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 60 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 60 G C 1.376 176.180 174.900 -0.160 0.000 1.124 60 G CA 0.046 45.153 45.100 0.012 0.000 0.776 60 G HN 0.135 nan 8.290 nan 0.000 0.547 61 R N -0.299 120.033 120.500 -0.281 0.000 2.310 61 R HA 0.132 4.472 4.340 0.000 0.000 0.202 61 R C 0.318 176.294 176.300 -0.540 0.000 0.933 61 R CA 0.173 56.031 56.100 -0.402 0.000 1.054 61 R CB 0.175 30.199 30.300 -0.459 0.000 0.985 61 R HN 0.332 nan 8.270 nan 0.000 0.489 62 H N -0.601 118.401 119.070 -0.114 0.000 2.510 62 H HA 0.181 4.737 4.556 0.000 0.000 0.266 62 H C 1.207 176.405 175.328 -0.217 0.000 1.146 62 H CA -0.266 55.706 56.048 -0.128 0.000 0.993 62 H CB 0.706 30.416 29.762 -0.087 0.000 1.727 62 H HN -0.085 nan 8.280 nan 0.000 0.590 63 V N 0.054 119.834 119.914 -0.223 0.000 2.426 63 V HA 0.054 4.174 4.120 0.000 0.000 0.242 63 V C 0.957 176.959 176.094 -0.153 0.000 1.036 63 V CA 1.070 63.187 62.300 -0.305 0.000 1.044 63 V CB 0.367 31.944 31.823 -0.411 0.000 0.688 63 V HN 0.127 nan 8.190 nan 0.000 0.462 64 L N -0.001 121.159 121.223 -0.105 0.000 2.388 64 L HA 0.559 4.899 4.340 0.000 0.000 0.264 64 L C -0.081 176.770 176.870 -0.033 0.000 0.998 64 L CA -0.327 54.477 54.840 -0.060 0.000 0.817 64 L CB 2.335 44.362 42.059 -0.055 0.000 1.338 64 L HN 0.225 nan 8.230 nan 0.000 0.414 65 T N -2.576 111.969 114.554 -0.016 0.000 2.937 65 T HA 0.348 4.698 4.350 0.000 0.000 0.283 65 T C 0.823 175.522 174.700 -0.001 0.000 1.012 65 T CA -0.711 61.389 62.100 -0.000 0.000 0.997 65 T CB 1.759 70.630 68.868 0.006 0.000 1.136 65 T HN 0.644 nan 8.240 nan 0.000 0.551 66 R N 0.476 120.979 120.500 0.005 0.000 2.152 66 R HA -0.095 4.245 4.340 0.000 0.000 0.232 66 R C 2.077 178.380 176.300 0.005 0.000 1.117 66 R CA 1.741 57.844 56.100 0.007 0.000 0.981 66 R CB -0.166 30.140 30.300 0.009 0.000 0.870 66 R HN 0.879 nan 8.270 nan 0.000 0.451 67 E N -0.278 119.924 120.200 0.002 0.000 2.502 67 E HA -0.144 4.206 4.350 0.000 0.000 0.194 67 E C 0.722 177.321 176.600 -0.002 0.000 1.062 67 E CA 0.537 56.938 56.400 0.001 0.000 0.867 67 E CB 0.273 29.973 29.700 0.000 0.000 0.888 67 E HN 0.499 nan 8.360 nan 0.000 0.510 68 Q N 0.887 120.684 119.800 -0.004 0.000 2.247 68 Q HA 0.158 4.498 4.340 0.000 0.000 0.211 68 Q C 0.476 176.472 176.000 -0.006 0.000 0.861 68 Q CA -0.002 55.796 55.803 -0.008 0.000 0.949 68 Q CB 1.555 30.285 28.738 -0.014 0.000 1.115 68 Q HN 0.260 nan 8.270 nan 0.000 0.507 69 V N -3.451 116.463 119.914 0.000 0.000 3.074 69 V HA 0.530 4.650 4.120 0.000 0.000 0.314 69 V C -0.115 175.986 176.094 0.012 0.000 1.117 69 V CA -1.333 60.970 62.300 0.006 0.000 1.014 69 V CB 1.773 33.602 31.823 0.011 0.000 1.057 69 V HN 0.022 nan 8.190 nan 0.000 0.438 70 M N 1.597 121.207 119.600 0.018 0.000 2.232 70 M HA 0.261 4.741 4.480 0.000 0.000 0.321 70 M C 0.485 176.796 176.300 0.019 0.000 1.101 70 M CA 0.258 55.569 55.300 0.019 0.000 1.181 70 M CB 0.196 32.810 32.600 0.024 0.000 1.432 70 M HN 0.986 nan 8.290 nan 0.000 0.457 71 E N 0.442 120.651 120.200 0.014 0.000 2.452 71 E HA 0.129 4.479 4.350 0.000 0.000 0.261 71 E C 0.955 177.563 176.600 0.013 0.000 0.987 71 E CA 1.063 57.469 56.400 0.011 0.000 0.926 71 E CB 0.183 29.887 29.700 0.007 0.000 0.934 71 E HN 0.760 nan 8.360 nan 0.000 0.452 72 G N 2.607 111.414 108.800 0.012 0.000 2.234 72 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 72 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 72 G C 0.909 175.821 174.900 0.021 0.000 0.987 72 G CA 0.278 45.384 45.100 0.010 0.000 0.625 72 G HN 0.503 nan 8.290 nan 0.000 0.532 73 V N 1.726 121.664 119.914 0.039 0.000 2.407 73 V HA -0.093 4.027 4.120 0.000 0.000 0.248 73 V C 0.725 176.865 176.094 0.078 0.000 1.055 73 V CA 2.719 65.065 62.300 0.076 0.000 1.049 73 V CB -0.826 31.049 31.823 0.086 0.000 0.662 73 V HN 0.401 nan 8.190 nan 0.000 0.455 74 P HA -0.113 nan 4.420 nan 0.000 0.218 74 P C 1.310 178.637 177.300 0.044 0.000 1.149 74 P CA 1.119 64.245 63.100 0.042 0.000 0.817 74 P CB 0.046 31.762 31.700 0.026 0.000 0.785 75 E N -1.488 118.732 120.200 0.033 0.000 2.285 75 E HA 0.027 4.377 4.350 0.000 0.000 0.194 75 E C 1.702 178.317 176.600 0.024 0.000 0.997 75 E CA 0.818 57.232 56.400 0.024 0.000 0.845 75 E CB -0.702 29.004 29.700 0.010 0.000 0.782 75 E HN 0.277 nan 8.360 nan 0.000 0.491 76 M N -0.190 119.428 119.600 0.031 0.000 2.619 76 M HA 0.114 4.594 4.480 0.000 0.000 0.251 76 M C -0.012 176.354 176.300 0.111 0.000 1.106 76 M CA 0.699 56.001 55.300 0.004 0.000 1.086 76 M CB 0.438 32.995 32.600 -0.071 0.000 1.465 76 M HN -0.059 nan 8.290 nan 0.000 0.506 77 I N 1.366 122.014 120.570 0.131 0.000 2.750 77 I HA 0.164 4.334 4.170 0.000 0.000 0.279 77 I C -1.669 174.498 176.117 0.084 0.000 1.206 77 I CA -1.330 60.055 61.300 0.142 0.000 1.101 77 I CB 1.037 39.115 38.000 0.131 0.000 1.431 77 I HN -0.093 nan 8.210 nan 0.000 0.551 78 P HA -0.067 nan 4.420 nan 0.000 0.223 78 P C -0.386 176.967 177.300 0.090 0.000 1.151 78 P CA 1.248 64.392 63.100 0.074 0.000 0.787 78 P CB 0.020 31.761 31.700 0.068 0.000 0.788 79 D N -2.205 118.237 120.400 0.070 0.000 2.671 79 D HA 0.519 5.159 4.640 0.000 0.000 0.273 79 D C -1.270 175.031 176.300 0.002 0.000 1.264 79 D CA -0.801 53.214 54.000 0.024 0.000 0.788 79 D CB 0.452 41.266 40.800 0.023 0.000 1.324 79 D HN -0.178 nan 8.370 nan 0.000 0.424 80 I N -0.097 120.448 120.570 -0.041 0.000 2.619 80 I HA 0.348 4.518 4.170 0.000 0.000 0.292 80 I C -1.190 174.903 176.117 -0.040 0.000 1.100 80 I CA -0.547 60.737 61.300 -0.026 0.000 1.043 80 I CB 2.090 40.077 38.000 -0.022 0.000 1.239 80 I HN 0.350 nan 8.210 nan 0.000 0.420 81 Q N 4.598 124.388 119.800 -0.017 0.000 2.372 81 Q HA 0.808 5.149 4.340 0.000 0.000 0.273 81 Q C -1.528 174.479 176.000 0.011 0.000 1.078 81 Q CA -0.732 55.065 55.803 -0.010 0.000 0.806 81 Q CB 3.719 32.452 28.738 -0.008 0.000 1.332 81 Q HN 0.416 nan 8.270 nan 0.000 0.435 82 V N 1.125 121.055 119.914 0.027 0.000 3.147 82 V HA 0.430 4.550 4.120 0.000 0.000 0.299 82 V C -1.773 174.360 176.094 0.065 0.000 1.302 82 V CA -0.401 61.922 62.300 0.039 0.000 1.015 82 V CB 2.547 34.392 31.823 0.037 0.000 1.086 82 V HN 0.822 nan 8.190 nan 0.000 0.437 83 E N 2.807 123.046 120.200 0.065 0.000 2.277 83 E HA 0.873 5.223 4.350 0.000 0.000 0.266 83 E C -0.762 175.887 176.600 0.081 0.000 0.901 83 E CA -0.627 55.833 56.400 0.100 0.000 0.782 83 E CB 2.405 32.149 29.700 0.074 0.000 1.228 83 E HN 1.091 nan 8.360 nan 0.000 0.424 84 A N 0.930 123.824 122.820 0.123 0.000 2.610 84 A HA 0.499 4.819 4.320 0.000 0.000 0.291 84 A C -0.950 176.667 177.584 0.055 0.000 1.086 84 A CA -0.773 51.266 52.037 0.003 0.000 0.677 84 A CB 1.643 20.549 19.000 -0.156 0.000 1.278 84 A HN 0.419 nan 8.150 nan 0.000 0.414 85 T N 2.049 116.587 114.554 -0.027 0.000 2.727 85 T HA 0.492 4.842 4.350 0.000 0.000 0.295 85 T C -0.442 174.238 174.700 -0.034 0.000 0.915 85 T CA 0.688 62.806 62.100 0.031 0.000 1.066 85 T CB -0.832 68.034 68.868 -0.003 0.000 0.891 85 T HN 0.304 nan 8.240 nan 0.000 0.516 86 F N 3.538 123.474 119.950 -0.024 0.000 2.375 86 F HA 0.350 4.877 4.527 0.000 0.000 0.317 86 F C -1.121 174.667 175.800 -0.021 0.000 1.124 86 F CA -2.254 55.732 58.000 -0.024 0.000 1.050 86 F CB 0.148 39.136 39.000 -0.021 0.000 1.314 86 F HN 0.340 nan 8.300 nan 0.000 0.511 87 P HA -0.146 nan 4.420 nan 0.000 0.218 87 P C 0.099 177.449 177.300 0.084 0.000 1.148 87 P CA 1.504 64.657 63.100 0.089 0.000 0.822 87 P CB -0.004 31.741 31.700 0.075 0.000 0.784 88 D N -1.312 119.154 120.400 0.110 0.000 2.722 88 D HA 0.281 4.921 4.640 0.000 0.000 0.239 88 D C 0.860 177.196 176.300 0.060 0.000 1.249 88 D CA -0.247 53.789 54.000 0.060 0.000 0.830 88 D CB -0.656 40.158 40.800 0.023 0.000 1.025 88 D HN 0.117 nan 8.370 nan 0.000 0.486 89 G N 0.116 108.971 108.800 0.090 0.000 2.760 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 89 G C -0.341 174.640 174.900 0.135 0.000 1.359 89 G CA -0.469 44.681 45.100 0.082 0.000 0.861 89 G HN 0.285 nan 8.290 nan 0.000 0.541 90 S N 1.469 117.230 115.700 0.102 0.000 2.537 90 S HA 0.474 4.944 4.470 0.000 0.000 0.286 90 S C 0.377 175.029 174.600 0.087 0.000 1.299 90 S CA 0.097 58.373 58.200 0.127 0.000 1.067 90 S CB 0.841 64.084 63.200 0.072 0.000 0.864 90 S HN 0.652 nan 8.310 nan 0.000 0.494 91 K N 1.366 121.845 120.400 0.132 0.000 2.482 91 K HA 0.511 4.831 4.320 0.000 0.000 0.257 91 K C -1.099 175.527 176.600 0.043 0.000 0.969 91 K CA -0.908 55.340 56.287 -0.064 0.000 0.842 91 K CB 1.895 34.075 32.500 -0.532 0.000 1.359 91 K HN 0.440 nan 8.250 nan 0.000 0.441 92 L N 0.902 122.113 121.223 -0.020 0.000 2.307 92 L HA 0.471 4.811 4.340 0.000 0.000 0.284 92 L C -1.219 175.656 176.870 0.010 0.000 1.023 92 L CA -0.538 54.315 54.840 0.022 0.000 0.810 92 L CB 1.666 43.727 42.059 0.004 0.000 1.231 92 L HN 0.291 nan 8.230 nan 0.000 0.423 93 V N 4.109 124.056 119.914 0.055 0.000 2.384 93 V HA 0.534 4.654 4.120 0.000 0.000 0.287 93 V C -0.039 176.051 176.094 -0.007 0.000 1.020 93 V CA -0.393 61.933 62.300 0.044 0.000 0.850 93 V CB 1.575 33.472 31.823 0.124 0.000 0.987 93 V HN 0.880 nan 8.190 nan 0.000 0.436 94 T N 4.537 119.052 114.554 -0.064 0.000 2.779 94 T HA 0.569 4.919 4.350 0.000 0.000 0.280 94 T C -0.360 174.187 174.700 -0.254 0.000 0.987 94 T CA -0.405 61.591 62.100 -0.174 0.000 0.966 94 T CB 1.597 70.329 68.868 -0.227 0.000 0.933 94 T HN 0.333 nan 8.240 nan 0.000 0.442 95 V N 5.096 124.861 119.914 -0.248 0.000 2.350 95 V HA 0.306 4.426 4.120 0.000 0.000 0.285 95 V C -0.140 175.806 176.094 -0.245 0.000 1.014 95 V CA -0.971 61.215 62.300 -0.189 0.000 0.831 95 V CB 0.690 32.468 31.823 -0.074 0.000 1.000 95 V HN 0.841 nan 8.190 nan 0.000 0.433 96 H N 4.895 123.963 119.070 -0.003 0.000 2.548 96 H HA 0.293 4.849 4.556 0.000 0.000 0.331 96 H C 0.506 175.826 175.328 -0.013 0.000 1.093 96 H CA -0.278 55.768 56.048 -0.003 0.000 1.367 96 H CB 0.824 30.585 29.762 -0.001 0.000 1.455 96 H HN 0.685 nan 8.280 nan 0.000 0.519 97 N N 2.597 121.366 118.700 0.115 0.000 2.678 97 N HA -0.146 4.594 4.740 0.000 0.000 0.268 97 N C -1.728 173.789 175.510 0.012 0.000 1.010 97 N CA 0.217 53.301 53.050 0.056 0.000 0.784 97 N CB -0.520 37.998 38.487 0.051 0.000 0.905 97 N HN 0.569 nan 8.380 nan 0.000 0.552 98 P HA -0.097 nan 4.420 nan 0.000 0.218 98 P C 0.702 177.969 177.300 -0.054 0.000 1.149 98 P CA 1.113 64.184 63.100 -0.050 0.000 0.817 98 P CB 0.451 32.124 31.700 -0.045 0.000 0.785 99 I N 0.769 121.327 120.570 -0.021 0.000 2.339 99 I HA 0.320 4.490 4.170 0.000 0.000 0.290 99 I C 0.497 176.614 176.117 0.001 0.000 0.994 99 I CA -0.851 60.441 61.300 -0.014 0.000 1.191 99 I CB 1.124 39.123 38.000 -0.002 0.000 1.343 99 I HN -0.186 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.573 120.570 0.004 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.309 61.300 0.016 0.000 1.566 100 I CB 0.000 38.014 38.000 0.023 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494