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 1k53_1_B DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANASTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DKGYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.313 176.300 0.021 0.000 0.000 -7 M CA 0.000 55.258 55.300 -0.071 0.000 0.000 -7 M CB 0.000 32.608 32.600 0.014 0.000 0.000 -6 H N 1.512 120.612 119.070 0.050 0.000 2.527 -6 H HA -0.209 4.348 4.556 0.001 0.000 0.321 -6 H C -0.056 175.289 175.328 0.028 0.000 1.092 -6 H CA 0.745 56.806 56.048 0.022 0.000 1.118 -6 H CB -2.074 27.669 29.762 -0.033 0.000 1.536 -6 H HN 0.560 nan 8.280 nan 0.000 0.407 -5 H N 1.332 120.453 119.070 0.086 0.000 3.192 -5 H HA 0.086 4.643 4.556 0.001 0.000 0.295 -5 H C 0.061 175.406 175.328 0.028 0.000 0.943 -5 H CA 0.900 56.958 56.048 0.016 0.000 1.416 -5 H CB 0.207 29.973 29.762 0.007 0.000 1.434 -5 H HN 0.523 nan 8.280 nan 0.000 0.565 -4 H N 4.531 123.286 119.070 -0.526 0.000 3.017 -4 H HA 0.244 4.801 4.556 0.001 0.000 0.340 -4 H C -1.232 173.820 175.328 -0.460 0.000 1.014 -4 H CA -0.768 55.035 56.048 -0.408 0.000 1.341 -4 H CB 0.348 29.932 29.762 -0.296 0.000 1.739 -4 H HN 0.725 nan 8.280 nan 0.000 0.506 -3 H N 4.024 122.693 119.070 -0.667 0.000 2.705 -3 H HA 0.098 4.655 4.556 0.001 0.000 0.291 -3 H C -0.330 174.509 175.328 -0.815 0.000 1.085 -3 H CA -0.310 55.409 56.048 -0.549 0.000 1.357 -3 H CB 0.318 29.933 29.762 -0.245 0.000 1.419 -3 H HN 0.658 nan 8.280 nan 0.000 0.462 -2 H N 2.971 121.628 119.070 -0.688 0.000 2.525 -2 H HA 0.204 4.761 4.556 0.002 0.000 0.339 -2 H C -0.729 174.289 175.328 -0.516 0.000 1.109 -2 H CA -0.111 55.667 56.048 -0.449 0.000 1.352 -2 H CB 0.375 30.066 29.762 -0.119 0.000 1.461 -2 H HN 0.633 nan 8.280 nan 0.000 0.533 -1 H N 2.849 121.493 119.070 -0.711 0.000 2.782 -1 H HA 0.375 4.931 4.556 0.001 0.000 0.347 -1 H C 0.516 175.491 175.328 -0.588 0.000 1.038 -1 H CA -0.084 55.680 56.048 -0.474 0.000 1.255 -1 H CB 2.101 31.743 29.762 -0.201 0.000 1.623 -1 H HN 0.811 nan 8.280 nan 0.000 0.525 0 A N 3.099 125.761 122.820 -0.262 0.000 1.986 0 A HA -0.181 4.140 4.320 0.001 0.000 0.220 0 A C 1.601 179.186 177.584 0.002 0.000 1.171 0 A CA 1.520 53.520 52.037 -0.062 0.000 0.640 0 A CB -0.179 18.843 19.000 0.037 0.000 0.811 0 A HN 0.611 nan 8.150 nan 0.000 0.451 1 M N 0.568 120.174 119.600 0.010 0.000 2.561 1 M HA 0.069 4.550 4.480 0.001 0.000 0.238 1 M C 0.597 176.917 176.300 0.033 0.000 1.131 1 M CA 0.038 55.353 55.300 0.024 0.000 1.046 1 M CB -1.046 31.561 32.600 0.012 0.000 1.532 1 M HN 0.680 nan 8.290 nan 0.000 0.497 2 E N 1.586 121.816 120.200 0.050 0.000 2.413 2 E HA 0.053 4.403 4.350 0.001 0.000 0.263 2 E C -0.699 175.967 176.600 0.110 0.000 1.015 2 E CA 0.400 56.855 56.400 0.091 0.000 0.916 2 E CB 0.793 30.596 29.700 0.173 0.000 0.947 2 E HN 0.050 nan 8.360 nan 0.000 0.440 3 E N 2.577 122.839 120.200 0.104 0.000 2.220 3 E HA 0.278 4.629 4.350 0.001 0.000 0.256 3 E C -0.548 176.131 176.600 0.132 0.000 0.881 3 E CA -0.619 55.841 56.400 0.100 0.000 0.766 3 E CB 1.766 31.502 29.700 0.059 0.000 1.187 3 E HN 0.522 nan 8.360 nan 0.000 0.419 4 V N 0.020 120.034 119.914 0.166 0.000 3.155 4 V HA 0.781 4.902 4.120 0.001 0.000 0.313 4 V C -0.197 175.996 176.094 0.165 0.000 1.162 4 V CA -0.631 61.805 62.300 0.227 0.000 1.048 4 V CB 2.251 34.326 31.823 0.419 0.000 1.092 4 V HN 0.427 nan 8.190 nan 0.000 0.447 5 T N 3.635 118.307 114.554 0.197 0.000 2.812 5 T HA 0.656 5.007 4.350 0.001 0.000 0.282 5 T C -0.697 174.100 174.700 0.161 0.000 0.990 5 T CA -0.171 62.005 62.100 0.127 0.000 0.960 5 T CB 1.043 69.960 68.868 0.082 0.000 0.948 5 T HN 0.604 nan 8.240 nan 0.000 0.438 6 I N 3.610 124.221 120.570 0.070 0.000 2.339 6 I HA 0.323 4.494 4.170 0.001 0.000 0.290 6 I C 0.302 176.453 176.117 0.056 0.000 0.994 6 I CA -0.865 60.434 61.300 -0.001 0.000 1.191 6 I CB 1.380 39.269 38.000 -0.185 0.000 1.343 6 I HN 0.501 nan 8.210 nan 0.000 0.458 7 K N 5.343 125.773 120.400 0.051 0.000 2.284 7 K HA 0.561 4.882 4.320 0.001 0.000 0.287 7 K C -0.031 176.586 176.600 0.029 0.000 1.081 7 K CA -0.308 56.008 56.287 0.049 0.000 0.910 7 K CB 1.243 33.772 32.500 0.047 0.000 1.088 7 K HN 0.678 nan 8.250 nan 0.000 0.478 8 A N 4.239 127.101 122.820 0.070 0.000 2.280 8 A HA 0.211 4.532 4.320 0.001 0.000 0.320 8 A C -0.623 176.988 177.584 0.045 0.000 1.366 8 A CA -0.833 51.225 52.037 0.036 0.000 0.938 8 A CB -0.221 18.839 19.000 0.101 0.000 1.157 8 A HN 0.834 nan 8.150 nan 0.000 0.536 9 N N 2.497 121.204 118.700 0.011 0.000 2.439 9 N HA 0.346 5.087 4.740 0.001 0.000 0.243 9 N C -0.845 174.660 175.510 -0.009 0.000 1.088 9 N CA -0.165 52.893 53.050 0.014 0.000 0.940 9 N CB 0.705 39.198 38.487 0.011 0.000 1.180 9 N HN 0.611 nan 8.380 nan 0.000 0.505 10 L N 3.696 124.918 121.223 -0.001 0.000 2.319 10 L HA 0.391 4.732 4.340 0.001 0.000 0.280 10 L C -0.105 176.622 176.870 -0.238 0.000 1.099 10 L CA -0.272 54.510 54.840 -0.096 0.000 0.828 10 L CB 0.465 42.479 42.059 -0.076 0.000 1.150 10 L HN 0.403 nan 8.230 nan 0.000 0.442 11 I N 3.475 123.895 120.570 -0.250 0.000 2.410 11 I HA 0.335 4.506 4.170 0.001 0.000 0.286 11 I C -0.486 175.532 176.117 -0.164 0.000 1.009 11 I CA -0.311 60.897 61.300 -0.154 0.000 1.111 11 I CB 1.168 39.150 38.000 -0.030 0.000 1.262 11 I HN 0.309 nan 8.210 nan 0.000 0.443 12 F N 3.184 123.253 119.950 0.198 0.000 2.378 12 F HA 0.461 4.988 4.527 0.001 0.000 0.325 12 F C 1.570 177.450 175.800 0.133 0.000 1.097 12 F CA -0.373 57.732 58.000 0.174 0.000 1.079 12 F CB 1.173 40.207 39.000 0.056 0.000 1.240 12 F HN 0.521 nan 8.300 nan 0.000 0.519 13 A N 1.601 124.618 122.820 0.328 0.000 1.958 13 A HA -0.279 4.041 4.320 0.001 0.000 0.221 13 A C 1.764 179.439 177.584 0.152 0.000 1.178 13 A CA 2.156 54.313 52.037 0.201 0.000 0.642 13 A CB -1.074 18.030 19.000 0.173 0.000 0.816 13 A HN 0.799 nan 8.150 nan 0.000 0.453 14 N N -0.945 117.849 118.700 0.157 0.000 2.421 14 N HA 0.295 5.035 4.740 0.001 0.000 0.201 14 N C 0.614 176.191 175.510 0.112 0.000 1.198 14 N CA 1.140 54.252 53.050 0.105 0.000 0.838 14 N CB -0.282 38.246 38.487 0.069 0.000 1.011 14 N HN 1.156 nan 8.380 nan 0.000 0.463 15 A N -1.162 121.743 122.820 0.142 0.000 3.396 15 A HA -0.246 4.075 4.320 0.001 0.000 0.267 15 A C 0.834 178.505 177.584 0.145 0.000 1.139 15 A CA 1.009 53.121 52.037 0.125 0.000 1.115 15 A CB -2.753 16.297 19.000 0.084 0.000 1.133 15 A HN 0.949 nan 8.150 nan 0.000 0.920 16 S N -0.048 115.767 115.700 0.191 0.000 2.593 16 S HA 0.613 5.084 4.470 0.001 0.000 0.269 16 S C 0.243 175.024 174.600 0.302 0.000 1.334 16 S CA 0.648 58.968 58.200 0.201 0.000 1.015 16 S CB 1.217 64.510 63.200 0.155 0.000 0.912 16 S HN 2.015 nan 8.310 nan 0.000 0.541 17 T N -1.456 113.242 114.554 0.241 0.000 2.883 17 T HA 0.712 5.063 4.350 0.001 0.000 0.296 17 T C -1.213 173.617 174.700 0.218 0.000 1.117 17 T CA -0.783 61.444 62.100 0.212 0.000 1.006 17 T CB 1.797 70.730 68.868 0.109 0.000 1.191 17 T HN 0.770 nan 8.240 nan 0.000 0.508 18 Q N 0.204 120.117 119.800 0.187 0.000 2.378 18 Q HA 0.486 4.827 4.340 0.001 0.000 0.262 18 Q C -1.732 174.332 176.000 0.107 0.000 0.978 18 Q CA -0.219 55.683 55.803 0.165 0.000 0.918 18 Q CB 2.116 31.009 28.738 0.258 0.000 1.415 18 Q HN 0.874 nan 8.270 nan 0.000 0.409 19 T N 2.516 117.108 114.554 0.063 0.000 2.749 19 T HA 0.873 5.224 4.350 0.001 0.000 0.287 19 T C -0.879 173.823 174.700 0.005 0.000 0.970 19 T CA -0.053 62.070 62.100 0.038 0.000 0.980 19 T CB 0.994 69.875 68.868 0.021 0.000 0.924 19 T HN 0.613 nan 8.240 nan 0.000 0.456 20 A N 3.766 126.591 122.820 0.008 0.000 2.331 20 A HA 0.661 4.982 4.320 0.001 0.000 0.320 20 A C -0.275 177.217 177.584 -0.152 0.000 1.138 20 A CA -0.855 51.105 52.037 -0.128 0.000 0.790 20 A CB 0.893 19.811 19.000 -0.137 0.000 1.206 20 A HN 0.801 nan 8.150 nan 0.000 0.470 21 E N 1.053 121.064 120.200 -0.315 0.000 2.191 21 E HA 0.525 4.875 4.350 0.001 0.000 0.278 21 E C -1.671 174.626 176.600 -0.505 0.000 0.972 21 E CA -0.140 56.124 56.400 -0.227 0.000 0.804 21 E CB 1.621 31.237 29.700 -0.140 0.000 1.110 21 E HN 0.520 nan 8.360 nan 0.000 0.394 22 F N 1.991 121.870 119.950 -0.118 0.000 2.467 22 F HA 0.381 4.908 4.527 0.001 0.000 0.336 22 F C 0.230 175.975 175.800 -0.091 0.000 1.123 22 F CA -0.813 57.113 58.000 -0.123 0.000 0.964 22 F CB 1.427 40.328 39.000 -0.166 0.000 1.136 22 F HN 0.089 nan 8.300 nan 0.000 0.447 23 K N 1.827 122.247 120.400 0.034 0.000 2.203 23 K HA 0.898 5.219 4.320 0.001 0.000 0.251 23 K C 0.080 176.709 176.600 0.049 0.000 0.944 23 K CA -0.832 55.475 56.287 0.033 0.000 0.829 23 K CB 2.261 34.761 32.500 -0.000 0.000 1.125 23 K HN 0.850 nan 8.250 nan 0.000 0.430 24 G N 0.111 108.947 108.800 0.060 0.000 2.332 24 G HA2 -0.052 3.909 3.960 0.001 0.000 0.265 24 G HA3 -0.052 3.909 3.960 0.001 0.000 0.265 24 G C -0.688 174.272 174.900 0.100 0.000 1.329 24 G CA -0.525 44.616 45.100 0.069 0.000 0.949 24 G HN 0.644 nan 8.290 nan 0.000 0.476 25 T N -1.372 113.256 114.554 0.124 0.000 2.802 25 T HA 0.410 4.760 4.350 0.001 0.000 0.305 25 T C 1.312 176.113 174.700 0.168 0.000 1.053 25 T CA 0.824 63.047 62.100 0.204 0.000 1.058 25 T CB 0.902 69.947 68.868 0.295 0.000 0.988 25 T HN 1.208 nan 8.240 nan 0.000 0.539 26 F N 1.510 121.501 119.950 0.068 0.000 2.095 26 F HA -0.035 4.493 4.527 0.001 0.000 0.298 26 F C 2.231 177.953 175.800 -0.130 0.000 1.104 26 F CA 1.813 59.746 58.000 -0.111 0.000 1.232 26 F CB -0.377 38.439 39.000 -0.308 0.000 0.987 26 F HN 0.687 nan 8.300 nan 0.000 0.475 27 E N 0.371 120.619 120.200 0.080 0.000 2.072 27 E HA -0.171 4.180 4.350 0.001 0.000 0.191 27 E C 2.004 178.551 176.600 -0.088 0.000 0.985 27 E CA 1.389 57.776 56.400 -0.021 0.000 0.801 27 E CB -0.215 29.506 29.700 0.035 0.000 0.750 27 E HN 0.205 nan 8.360 nan 0.000 0.452 28 K N 0.264 120.650 120.400 -0.024 0.000 2.103 28 K HA 0.096 4.417 4.320 0.001 0.000 0.204 28 K C 1.890 178.442 176.600 -0.081 0.000 1.052 28 K CA 1.132 57.404 56.287 -0.025 0.000 0.945 28 K CB -0.445 32.076 32.500 0.035 0.000 0.722 28 K HN 0.139 nan 8.250 nan 0.000 0.443 29 A N 0.186 122.941 122.820 -0.108 0.000 1.933 29 A HA -0.160 4.161 4.320 0.001 0.000 0.218 29 A C 2.202 179.597 177.584 -0.315 0.000 1.175 29 A CA 2.177 54.143 52.037 -0.119 0.000 0.628 29 A CB -1.064 17.887 19.000 -0.082 0.000 0.814 29 A HN 0.299 nan 8.150 nan 0.000 0.444 30 T N -0.533 113.748 114.554 -0.455 0.000 2.708 30 T HA -0.150 4.201 4.350 0.001 0.000 0.266 30 T C 2.304 176.712 174.700 -0.485 0.000 1.037 30 T CA 1.844 63.586 62.100 -0.597 0.000 1.146 30 T CB -0.353 68.143 68.868 -0.620 0.000 0.865 30 T HN 0.576 nan 8.240 nan 0.000 0.435 31 S N 0.681 116.242 115.700 -0.232 0.000 2.382 31 S HA -0.145 4.325 4.470 0.001 0.000 0.228 31 S C 1.999 176.516 174.600 -0.139 0.000 1.027 31 S CA 1.423 59.579 58.200 -0.073 0.000 0.991 31 S CB -0.297 62.889 63.200 -0.024 0.000 0.823 31 S HN 0.556 nan 8.310 nan 0.000 0.469 32 E N 0.413 120.479 120.200 -0.223 0.000 2.152 32 E HA 0.020 4.371 4.350 0.001 0.000 0.192 32 E C 2.372 178.568 176.600 -0.673 0.000 0.983 32 E CA 0.763 57.024 56.400 -0.231 0.000 0.818 32 E CB -0.260 29.425 29.700 -0.025 0.000 0.758 32 E HN 0.648 nan 8.360 nan 0.000 0.467 33 A N 0.680 122.803 122.820 -1.160 0.000 1.902 33 A HA -0.189 4.132 4.320 0.001 0.000 0.217 33 A C 1.724 178.801 177.584 -0.844 0.000 1.181 33 A CA 1.232 52.264 52.037 -1.674 0.000 0.623 33 A CB -0.652 17.555 19.000 -1.321 0.000 0.818 33 A HN 0.234 nan 8.150 nan 0.000 0.443 34 Y N -0.180 119.823 120.300 -0.495 0.000 2.293 34 Y HA 0.031 4.581 4.550 0.001 0.000 0.291 34 Y C 2.866 178.646 175.900 -0.201 0.000 1.137 34 Y CA 0.193 58.057 58.100 -0.393 0.000 1.202 34 Y CB -0.882 37.491 38.460 -0.146 0.000 0.990 34 Y HN 0.324 nan 8.280 nan 0.000 0.537 35 A N -0.892 121.934 122.820 0.009 0.000 1.930 35 A HA -0.239 4.082 4.320 0.001 0.000 0.217 35 A C 2.075 179.704 177.584 0.075 0.000 1.175 35 A CA 1.513 53.591 52.037 0.069 0.000 0.627 35 A CB -1.228 17.809 19.000 0.061 0.000 0.815 35 A HN 0.520 nan 8.150 nan 0.000 0.443 36 Y N 0.610 120.859 120.300 -0.084 0.000 2.242 36 Y HA -0.013 4.537 4.550 0.001 0.000 0.291 36 Y C 2.609 178.522 175.900 0.022 0.000 1.137 36 Y CA 0.905 59.016 58.100 0.019 0.000 1.181 36 Y CB -0.520 38.022 38.460 0.137 0.000 0.989 36 Y HN 0.301 nan 8.280 nan 0.000 0.527 37 A N -0.030 122.702 122.820 -0.147 0.000 1.933 37 A HA -0.198 4.122 4.320 0.001 0.000 0.218 37 A C 1.953 179.537 177.584 0.001 0.000 1.175 37 A CA 2.003 53.899 52.037 -0.235 0.000 0.628 37 A CB -0.790 17.588 19.000 -1.036 0.000 0.814 37 A HN 0.499 nan 8.150 nan 0.000 0.444 38 D N -0.416 120.061 120.400 0.127 0.000 2.144 38 D HA -0.122 4.519 4.640 0.001 0.000 0.199 38 D C 2.319 178.707 176.300 0.147 0.000 0.984 38 D CA 2.037 56.227 54.000 0.317 0.000 0.834 38 D CB -0.538 40.425 40.800 0.272 0.000 0.955 38 D HN 0.632 nan 8.370 nan 0.000 0.465 39 T N -1.369 113.184 114.554 -0.001 0.000 2.962 39 T HA -0.055 4.295 4.350 0.001 0.000 0.270 39 T C 2.051 176.688 174.700 -0.104 0.000 1.088 39 T CA 0.568 62.631 62.100 -0.061 0.000 1.127 39 T CB -0.332 68.465 68.868 -0.119 0.000 0.883 39 T HN 0.142 nan 8.240 nan 0.000 0.493 40 L N -0.229 120.910 121.223 -0.141 0.000 2.529 40 L HA 0.274 4.614 4.340 0.001 0.000 0.223 40 L C 2.865 179.740 176.870 0.008 0.000 1.113 40 L CA 0.131 54.869 54.840 -0.170 0.000 0.861 40 L CB -0.392 41.422 42.059 -0.409 0.000 1.012 40 L HN 0.131 nan 8.230 nan 0.000 0.461 41 K N 1.814 122.342 120.400 0.213 0.000 2.063 41 K HA -0.246 4.074 4.320 0.001 0.000 0.208 41 K C 2.016 178.707 176.600 0.152 0.000 1.048 41 K CA 1.632 58.097 56.287 0.297 0.000 0.928 41 K CB 0.003 32.695 32.500 0.319 0.000 0.713 41 K HN 0.214 nan 8.250 nan 0.000 0.442 42 K N 0.243 120.694 120.400 0.085 0.000 2.074 42 K HA -0.177 4.143 4.320 0.001 0.000 0.209 42 K C 1.175 177.795 176.600 0.032 0.000 1.048 42 K CA 2.155 58.471 56.287 0.049 0.000 0.926 42 K CB 0.012 32.528 32.500 0.027 0.000 0.713 42 K HN 0.104 nan 8.250 nan 0.000 0.444 43 D N -0.440 119.964 120.400 0.008 0.000 2.301 43 D HA -0.003 4.638 4.640 0.001 0.000 0.206 43 D C 0.866 177.163 176.300 -0.005 0.000 0.979 43 D CA 0.638 54.627 54.000 -0.018 0.000 0.874 43 D CB 0.188 40.948 40.800 -0.067 0.000 0.968 43 D HN 0.246 nan 8.370 nan 0.000 0.510 44 N N -0.017 118.699 118.700 0.027 0.000 2.171 44 N HA 0.262 5.003 4.740 0.001 0.000 0.212 44 N C 0.773 176.437 175.510 0.257 0.000 1.184 44 N CA 0.419 53.527 53.050 0.096 0.000 0.888 44 N CB 2.228 40.696 38.487 -0.032 0.000 1.038 44 N HN 0.101 nan 8.380 nan 0.000 0.517 45 G N 2.406 111.345 108.800 0.231 0.000 2.756 45 G HA2 -0.215 3.745 3.960 0.001 0.000 0.678 45 G HA3 -0.215 3.745 3.960 0.001 0.000 0.678 45 G C -0.470 174.620 174.900 0.316 0.000 1.349 45 G CA -0.626 44.613 45.100 0.231 0.000 0.847 45 G HN 0.392 nan 8.290 nan 0.000 0.548 46 E N 0.264 120.562 120.200 0.164 0.000 2.418 46 E HA 0.386 4.736 4.350 0.001 0.000 0.261 46 E C 0.628 177.265 176.600 0.061 0.000 1.070 46 E CA -0.124 56.313 56.400 0.061 0.000 0.931 46 E CB 0.681 30.338 29.700 -0.071 0.000 0.954 46 E HN 0.914 nan 8.360 nan 0.000 0.439 47 W N 1.123 122.321 121.300 -0.169 0.000 2.647 47 W HA 0.587 5.248 4.660 0.001 0.000 0.353 47 W C -1.399 174.946 176.519 -0.289 0.000 1.080 47 W CA -1.127 55.955 57.345 -0.439 0.000 1.208 47 W CB 0.945 29.882 29.460 -0.872 0.000 1.396 47 W HN 0.324 nan 8.180 nan 0.000 0.573 48 T N 1.760 116.356 114.554 0.070 0.000 2.886 48 T HA 0.405 4.755 4.350 0.001 0.000 0.292 48 T C -0.895 173.908 174.700 0.172 0.000 1.012 48 T CA -0.491 61.639 62.100 0.050 0.000 0.982 48 T CB 2.390 71.243 68.868 -0.026 0.000 1.018 48 T HN 0.429 nan 8.240 nan 0.000 0.451 49 V N 2.657 122.702 119.914 0.217 0.000 2.628 49 V HA 0.599 4.720 4.120 0.001 0.000 0.306 49 V C -1.431 174.732 176.094 0.115 0.000 1.045 49 V CA -0.642 61.777 62.300 0.198 0.000 0.905 49 V CB 1.909 33.948 31.823 0.360 0.000 0.997 49 V HN 0.881 nan 8.190 nan 0.000 0.436 50 D N 4.705 125.156 120.400 0.085 0.000 2.549 50 D HA 0.380 5.021 4.640 0.001 0.000 0.251 50 D C -0.649 175.699 176.300 0.079 0.000 1.153 50 D CA -0.055 53.987 54.000 0.069 0.000 0.861 50 D CB 2.233 43.060 40.800 0.046 0.000 1.207 50 D HN 0.380 nan 8.370 nan 0.000 0.543 51 V N 1.446 121.421 119.914 0.100 0.000 2.607 51 V HA 0.720 4.841 4.120 0.001 0.000 0.289 51 V C 0.567 176.723 176.094 0.104 0.000 1.053 51 V CA -0.260 62.106 62.300 0.110 0.000 0.996 51 V CB 1.287 33.208 31.823 0.163 0.000 0.995 51 V HN 0.709 nan 8.190 nan 0.000 0.476 52 A N 2.346 125.220 122.820 0.090 0.000 2.530 52 A HA 0.710 5.030 4.320 0.001 0.000 0.288 52 A C -0.368 177.277 177.584 0.102 0.000 1.172 52 A CA -0.542 51.550 52.037 0.090 0.000 0.733 52 A CB 1.016 20.057 19.000 0.069 0.000 1.320 52 A HN 0.811 nan 8.150 nan 0.000 0.419 53 D N 0.620 121.081 120.400 0.101 0.000 2.697 53 D HA -0.153 4.488 4.640 0.001 0.000 0.235 53 D C -0.159 176.240 176.300 0.164 0.000 1.167 53 D CA 1.568 55.639 54.000 0.118 0.000 0.656 53 D CB -1.073 39.802 40.800 0.125 0.000 1.025 53 D HN 0.776 nan 8.370 nan 0.000 0.419 54 K N -1.755 118.707 120.400 0.104 0.000 3.016 54 K HA -0.242 4.079 4.320 0.001 0.000 0.262 54 K C 1.138 177.546 176.600 -0.320 0.000 1.043 54 K CA 0.911 57.172 56.287 -0.043 0.000 0.761 54 K CB -1.690 30.844 32.500 0.056 0.000 1.230 54 K HN 0.749 nan 8.250 nan 0.000 0.485 55 G N -1.241 107.490 108.800 -0.114 0.000 2.194 55 G HA2 -0.347 3.614 3.960 0.001 0.000 0.236 55 G HA3 -0.347 3.614 3.960 0.001 0.000 0.236 55 G C 0.401 175.243 174.900 -0.098 0.000 0.987 55 G CA 0.302 45.352 45.100 -0.084 0.000 0.635 55 G HN 0.319 nan 8.290 nan 0.000 0.520 56 Y N 1.512 121.855 120.300 0.071 0.000 2.546 56 Y HA 0.352 4.903 4.550 0.001 0.000 0.287 56 Y C 1.522 177.416 175.900 -0.009 0.000 1.158 56 Y CA 1.463 59.594 58.100 0.053 0.000 1.307 56 Y CB 0.695 39.200 38.460 0.075 0.000 1.036 56 Y HN 0.187 nan 8.280 nan 0.000 0.532 57 T N 1.769 116.377 114.554 0.091 0.000 2.841 57 T HA 0.546 4.897 4.350 0.001 0.000 0.285 57 T C -0.831 173.869 174.700 -0.000 0.000 0.991 57 T CA -0.548 61.578 62.100 0.044 0.000 0.966 57 T CB 1.065 69.972 68.868 0.064 0.000 0.962 57 T HN -0.133 nan 8.240 nan 0.000 0.438 58 L N 4.024 125.222 121.223 -0.042 0.000 2.316 58 L HA 0.483 4.824 4.340 0.001 0.000 0.280 58 L C -0.117 176.732 176.870 -0.035 0.000 1.006 58 L CA -0.953 53.853 54.840 -0.057 0.000 0.836 58 L CB 1.075 43.018 42.059 -0.192 0.000 1.221 58 L HN 0.490 nan 8.230 nan 0.000 0.418 59 N N 5.473 124.173 118.700 -0.001 0.000 2.469 59 N HA 0.398 5.139 4.740 0.001 0.000 0.239 59 N C -0.564 174.931 175.510 -0.024 0.000 1.053 59 N CA -0.061 52.985 53.050 -0.008 0.000 0.937 59 N CB 1.528 40.022 38.487 0.011 0.000 1.163 59 N HN 0.499 nan 8.380 nan 0.000 0.509 60 I N 1.623 122.145 120.570 -0.081 0.000 2.307 60 I HA 0.209 4.379 4.170 0.001 0.000 0.289 60 I C 0.506 176.478 176.117 -0.243 0.000 1.021 60 I CA -0.561 60.634 61.300 -0.176 0.000 1.224 60 I CB 1.089 38.897 38.000 -0.321 0.000 1.376 60 I HN 0.099 nan 8.210 nan 0.000 0.470 61 K N 6.758 127.027 120.400 -0.218 0.000 2.182 61 K HA 0.539 4.860 4.320 0.001 0.000 0.262 61 K C -1.438 175.004 176.600 -0.264 0.000 0.957 61 K CA -0.480 55.712 56.287 -0.158 0.000 0.842 61 K CB 1.166 33.642 32.500 -0.039 0.000 1.099 61 K HN 0.254 nan 8.250 nan 0.000 0.438 62 F N 2.331 122.290 119.950 0.015 0.000 2.420 62 F HA 0.347 4.875 4.527 0.001 0.000 0.342 62 F C 1.111 176.971 175.800 0.100 0.000 1.113 62 F CA -0.551 57.511 58.000 0.104 0.000 1.059 62 F CB 1.842 40.925 39.000 0.140 0.000 1.128 62 F HN 0.754 nan 8.300 nan 0.000 0.475 63 A N 2.839 125.790 122.820 0.217 0.000 2.067 63 A HA 0.388 4.709 4.320 0.001 0.000 0.219 63 A C 1.395 179.070 177.584 0.152 0.000 1.158 63 A CA 0.996 53.117 52.037 0.141 0.000 0.661 63 A CB -1.183 17.865 19.000 0.081 0.000 0.801 63 A HN 1.365 nan 8.150 nan 0.000 0.452 64 G N 0.000 108.922 108.800 0.203 0.000 5.446 64 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 64 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 64 G CA 0.000 45.193 45.100 0.155 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925