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 3nm9_1_P DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YALWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.778 174.600 0.297 0.000 0.000 2 S CA 0.000 58.280 58.200 0.134 0.000 0.000 2 S CB 0.000 63.256 63.200 0.093 0.000 0.000 3 D N 1.623 122.260 120.400 0.395 0.000 2.470 3 D HA 0.249 4.889 4.640 0.000 0.000 0.233 3 D C -1.422 174.863 176.300 -0.026 0.000 1.372 3 D CA -0.398 53.731 54.000 0.215 0.000 0.994 3 D CB 1.923 42.784 40.800 0.101 0.000 1.377 3 D HN 0.340 nan 8.370 nan 0.000 0.586 4 K N 2.796 122.894 120.400 -0.504 0.000 2.434 4 K HA -0.058 4.262 4.320 0.000 0.000 0.266 4 K C -2.319 174.105 176.600 -0.293 0.000 1.096 4 K CA -0.385 55.401 56.287 -0.836 0.000 1.182 4 K CB 0.187 32.308 32.500 -0.631 0.000 0.813 4 K HN 0.048 nan 8.250 nan 0.000 0.490 5 P HA 0.045 nan 4.420 nan 0.000 0.271 5 P C -0.790 176.579 177.300 0.115 0.000 1.220 5 P CA -0.132 62.974 63.100 0.011 0.000 0.768 5 P CB 0.601 32.332 31.700 0.052 0.000 0.848 6 K N 3.363 123.803 120.400 0.066 0.000 2.527 6 K HA 0.005 4.325 4.320 0.000 0.000 0.278 6 K C 0.707 177.309 176.600 0.003 0.000 0.981 6 K CA 0.119 56.423 56.287 0.030 0.000 1.009 6 K CB 0.355 32.853 32.500 -0.004 0.000 0.895 6 K HN 0.397 nan 8.250 nan 0.000 0.493 7 R N 2.807 123.227 120.500 -0.134 0.000 2.638 7 R HA 0.001 4.342 4.340 0.000 0.000 0.268 7 R C -1.846 174.219 176.300 -0.392 0.000 1.006 7 R CA -0.750 55.066 56.100 -0.475 0.000 1.088 7 R CB -0.412 29.704 30.300 -0.306 0.000 0.950 7 R HN 0.533 nan 8.270 nan 0.000 0.419 8 P HA 0.192 nan 4.420 nan 0.000 0.276 8 P C -0.178 177.032 177.300 -0.150 0.000 1.261 8 P CA -0.495 62.465 63.100 -0.232 0.000 0.800 8 P CB 0.643 32.234 31.700 -0.182 0.000 1.066 9 L N 0.590 121.770 121.223 -0.072 0.000 2.397 9 L HA 0.195 4.535 4.340 0.000 0.000 0.271 9 L C 1.509 178.365 176.870 -0.024 0.000 1.148 9 L CA -0.281 54.529 54.840 -0.051 0.000 0.825 9 L CB 0.694 42.734 42.059 -0.032 0.000 1.117 9 L HN 0.527 nan 8.230 nan 0.000 0.456 10 S N 2.035 117.722 115.700 -0.023 0.000 2.634 10 S HA 0.317 4.787 4.470 0.000 0.000 0.261 10 S C 1.099 175.718 174.600 0.032 0.000 1.271 10 S CA -0.007 58.202 58.200 0.015 0.000 0.985 10 S CB 1.443 64.657 63.200 0.025 0.000 0.968 10 S HN 0.689 nan 8.310 nan 0.000 0.568 11 A N 0.775 123.650 122.820 0.091 0.000 1.877 11 A HA -0.016 4.304 4.320 0.000 0.000 0.216 11 A C 2.035 179.512 177.584 -0.177 0.000 1.186 11 A CA 1.739 53.867 52.037 0.152 0.000 0.620 11 A CB -1.564 17.654 19.000 0.362 0.000 0.822 11 A HN 1.139 nan 8.150 nan 0.000 0.443 12 Y N 0.650 120.599 120.300 -0.586 0.000 2.293 12 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 12 Y C 2.442 178.013 175.900 -0.548 0.000 1.137 12 Y CA 0.981 58.390 58.100 -1.153 0.000 1.202 12 Y CB -0.414 37.312 38.460 -1.223 0.000 0.990 12 Y HN 0.297 nan 8.280 nan 0.000 0.537 13 A N 0.760 123.317 122.820 -0.438 0.000 1.873 13 A HA -0.131 4.189 4.320 0.000 0.000 0.215 13 A C 2.298 179.638 177.584 -0.407 0.000 1.186 13 A CA 1.784 53.566 52.037 -0.425 0.000 0.616 13 A CB -1.124 17.768 19.000 -0.180 0.000 0.823 13 A HN 0.555 nan 8.150 nan 0.000 0.442 14 L N -2.369 118.708 121.223 -0.243 0.000 2.046 14 L HA -0.197 4.143 4.340 0.000 0.000 0.208 14 L C 2.517 179.018 176.870 -0.614 0.000 1.077 14 L CA 1.666 56.426 54.840 -0.133 0.000 0.747 14 L CB -0.443 41.790 42.059 0.290 0.000 0.896 14 L HN 0.801 nan 8.230 nan 0.000 0.432 15 W N 0.694 121.284 121.300 -1.183 0.000 2.353 15 W HA -0.267 4.393 4.660 -0.000 0.000 0.319 15 W C 2.315 178.213 176.519 -1.034 0.000 1.207 15 W CA 1.347 57.614 57.345 -1.797 0.000 1.291 15 W CB -0.532 28.057 29.460 -1.452 0.000 1.159 15 W HN -0.006 nan 8.180 nan 0.000 0.478 16 L N 2.172 122.751 121.223 -1.073 0.000 2.064 16 L HA -0.352 3.988 4.340 0.000 0.000 0.216 16 L C 2.052 178.417 176.870 -0.841 0.000 1.077 16 L CA 2.552 56.703 54.840 -1.149 0.000 0.766 16 L CB -1.451 40.026 42.059 -0.970 0.000 0.890 16 L HN 0.061 nan 8.230 nan 0.000 0.435 17 N N -0.567 117.756 118.700 -0.629 0.000 2.036 17 N HA -0.215 4.525 4.740 0.000 0.000 0.195 17 N C 2.089 177.365 175.510 -0.390 0.000 1.037 17 N CA 1.861 54.669 53.050 -0.403 0.000 0.855 17 N CB -0.669 37.665 38.487 -0.254 0.000 1.033 17 N HN 0.631 nan 8.380 nan 0.000 0.423 18 S N -0.882 114.548 115.700 -0.451 0.000 2.474 18 S HA 0.086 4.556 4.470 0.000 0.000 0.235 18 S C 1.406 175.782 174.600 -0.373 0.000 0.997 18 S CA 1.002 59.033 58.200 -0.281 0.000 0.949 18 S CB 0.008 63.182 63.200 -0.043 0.000 0.766 18 S HN 0.338 nan 8.310 nan 0.000 0.517 19 A N 0.192 122.610 122.820 -0.670 0.000 2.508 19 A HA 0.479 4.799 4.320 0.000 0.000 0.250 19 A C 1.848 179.137 177.584 -0.492 0.000 1.208 19 A CA -0.178 51.479 52.037 -0.633 0.000 0.960 19 A CB -0.170 18.181 19.000 -1.082 0.000 1.099 19 A HN 0.424 nan 8.150 nan 0.000 0.542 20 R N 0.205 120.443 120.500 -0.437 0.000 2.073 20 R HA -0.158 4.182 4.340 0.000 0.000 0.234 20 R C 1.739 177.927 176.300 -0.186 0.000 1.134 20 R CA 1.778 57.699 56.100 -0.299 0.000 0.952 20 R CB -0.056 30.087 30.300 -0.261 0.000 0.850 20 R HN 0.354 nan 8.270 nan 0.000 0.433 21 E N 0.023 120.128 120.200 -0.159 0.000 2.118 21 E HA -0.156 4.194 4.350 0.000 0.000 0.195 21 E C 1.896 178.447 176.600 -0.082 0.000 0.992 21 E CA 1.360 57.699 56.400 -0.102 0.000 0.804 21 E CB -0.282 29.367 29.700 -0.083 0.000 0.741 21 E HN 0.146 nan 8.360 nan 0.000 0.458 22 S N -0.721 114.923 115.700 -0.094 0.000 2.355 22 S HA -0.057 4.413 4.470 0.000 0.000 0.222 22 S C 1.918 176.493 174.600 -0.042 0.000 1.031 22 S CA 0.913 59.079 58.200 -0.057 0.000 0.993 22 S CB -0.208 62.963 63.200 -0.049 0.000 0.859 22 S HN 0.231 nan 8.310 nan 0.000 0.453 23 I N 0.982 121.512 120.570 -0.066 0.000 2.361 23 I HA -0.183 3.987 4.170 0.000 0.000 0.251 23 I C 2.378 178.478 176.117 -0.029 0.000 1.133 23 I CA 1.205 62.484 61.300 -0.034 0.000 1.413 23 I CB -0.145 37.825 38.000 -0.050 0.000 1.073 23 I HN 0.210 nan 8.210 nan 0.000 0.424 24 K N 0.209 120.581 120.400 -0.047 0.000 2.116 24 K HA -0.132 4.188 4.320 0.000 0.000 0.203 24 K C 2.225 178.810 176.600 -0.024 0.000 1.052 24 K CA 0.837 57.103 56.287 -0.035 0.000 0.952 24 K CB -0.125 32.347 32.500 -0.047 0.000 0.729 24 K HN 0.166 nan 8.250 nan 0.000 0.446 25 R N 1.747 122.232 120.500 -0.025 0.000 2.081 25 R HA -0.143 4.197 4.340 0.000 0.000 0.235 25 R C 1.435 177.732 176.300 -0.006 0.000 1.131 25 R CA 1.724 57.816 56.100 -0.015 0.000 0.960 25 R CB 0.023 30.314 30.300 -0.015 0.000 0.856 25 R HN 0.190 nan 8.270 nan 0.000 0.436 26 E N -0.223 119.976 120.200 -0.001 0.000 2.427 26 E HA -0.026 4.324 4.350 0.000 0.000 0.196 26 E C -0.218 176.387 176.600 0.008 0.000 1.028 26 E CA 0.291 56.696 56.400 0.008 0.000 0.864 26 E CB 0.190 29.900 29.700 0.018 0.000 0.813 26 E HN 0.385 nan 8.360 nan 0.000 0.514 27 N N 1.590 120.292 118.700 0.003 0.000 2.791 27 N HA 0.196 4.936 4.740 0.000 0.000 0.265 27 N C -2.819 172.690 175.510 -0.001 0.000 1.580 27 N CA -1.192 51.860 53.050 0.004 0.000 0.809 27 N CB 1.442 39.934 38.487 0.008 0.000 1.178 27 N HN -0.069 nan 8.380 nan 0.000 0.499 28 P HA 0.051 nan 4.420 nan 0.000 0.263 28 P C 0.992 178.289 177.300 -0.004 0.000 1.195 28 P CA 0.890 63.987 63.100 -0.005 0.000 0.762 28 P CB 0.386 32.084 31.700 -0.003 0.000 0.799 29 G N 3.360 112.156 108.800 -0.007 0.000 2.143 29 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 29 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 29 G C 0.269 175.166 174.900 -0.006 0.000 0.991 29 G CA -0.318 44.778 45.100 -0.007 0.000 0.689 29 G HN 0.630 nan 8.290 nan 0.000 0.522 30 I N 1.028 121.594 120.570 -0.006 0.000 2.741 30 I HA 0.272 4.442 4.170 0.000 0.000 0.288 30 I C 1.118 177.231 176.117 -0.007 0.000 1.192 30 I CA -0.262 61.035 61.300 -0.004 0.000 1.426 30 I CB 0.317 38.315 38.000 -0.003 0.000 1.367 30 I HN 0.313 nan 8.210 nan 0.000 0.563 31 K N 6.157 126.555 120.400 -0.003 0.000 2.132 31 K HA 0.152 4.472 4.320 0.000 0.000 0.240 31 K C 0.814 177.411 176.600 -0.006 0.000 1.036 31 K CA -0.487 55.797 56.287 -0.005 0.000 0.888 31 K CB -0.184 32.314 32.500 -0.002 0.000 1.071 31 K HN 0.402 nan 8.250 nan 0.000 0.502 32 V N -0.407 119.503 119.914 -0.007 0.000 2.287 32 V HA -0.283 3.837 4.120 0.000 0.000 0.248 32 V C 1.864 177.958 176.094 -0.001 0.000 1.053 32 V CA 2.411 64.706 62.300 -0.009 0.000 1.027 32 V CB -1.317 30.500 31.823 -0.010 0.000 0.646 32 V HN 0.886 nan 8.190 nan 0.000 0.447 33 T N -0.557 113.999 114.554 0.004 0.000 2.812 33 T HA -0.173 4.177 4.350 0.000 0.000 0.264 33 T C 1.859 176.570 174.700 0.019 0.000 1.042 33 T CA 1.479 63.586 62.100 0.011 0.000 1.140 33 T CB -0.244 68.629 68.868 0.009 0.000 0.870 33 T HN 0.599 nan 8.240 nan 0.000 0.445 34 E N 0.615 120.825 120.200 0.016 0.000 2.268 34 E HA -0.091 4.259 4.350 0.000 0.000 0.195 34 E C 2.026 178.646 176.600 0.032 0.000 0.995 34 E CA 0.441 56.855 56.400 0.023 0.000 0.836 34 E CB -0.002 29.708 29.700 0.018 0.000 0.763 34 E HN 0.288 nan 8.360 nan 0.000 0.491 35 V N 1.018 120.945 119.914 0.022 0.000 2.307 35 V HA -0.250 3.870 4.120 0.000 0.000 0.245 35 V C 2.442 178.571 176.094 0.058 0.000 1.045 35 V CA 1.755 64.067 62.300 0.021 0.000 1.024 35 V CB -0.859 30.954 31.823 -0.016 0.000 0.651 35 V HN 0.366 nan 8.190 nan 0.000 0.449 36 A N 0.191 123.049 122.820 0.065 0.000 1.851 36 A HA -0.314 4.006 4.320 0.000 0.000 0.216 36 A C 2.314 179.981 177.584 0.139 0.000 1.195 36 A CA 2.510 54.622 52.037 0.125 0.000 0.622 36 A CB -0.671 18.384 19.000 0.092 0.000 0.831 36 A HN 0.529 nan 8.150 nan 0.000 0.444 37 K N -0.599 119.851 120.400 0.083 0.000 2.015 37 K HA -0.320 4.000 4.320 0.000 0.000 0.220 37 K C 2.306 178.968 176.600 0.104 0.000 1.055 37 K CA 2.376 58.706 56.287 0.072 0.000 0.951 37 K CB -0.281 32.246 32.500 0.046 0.000 0.725 37 K HN 0.339 nan 8.250 nan 0.000 0.449 38 R N 0.018 120.581 120.500 0.105 0.000 2.081 38 R HA -0.082 4.258 4.340 0.000 0.000 0.235 38 R C 2.308 178.741 176.300 0.221 0.000 1.131 38 R CA 2.028 58.204 56.100 0.128 0.000 0.960 38 R CB -1.010 29.347 30.300 0.096 0.000 0.856 38 R HN 0.460 nan 8.270 nan 0.000 0.436 39 G N -0.783 108.178 108.800 0.269 0.000 2.446 39 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 39 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 39 G C 1.536 176.802 174.900 0.611 0.000 1.168 39 G CA 0.807 46.212 45.100 0.508 0.000 0.771 39 G HN 0.532 nan 8.290 nan 0.000 0.551 40 G N 0.750 109.777 108.800 0.378 0.000 2.459 40 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 40 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 40 G C 1.628 176.631 174.900 0.172 0.000 1.183 40 G CA 1.208 46.418 45.100 0.184 0.000 0.776 40 G HN 0.541 nan 8.290 nan 0.000 0.552 41 E N 0.111 120.393 120.200 0.137 0.000 2.085 41 E HA -0.058 4.292 4.350 0.000 0.000 0.194 41 E C 2.556 179.209 176.600 0.088 0.000 0.994 41 E CA 0.618 57.071 56.400 0.088 0.000 0.801 41 E CB -0.239 29.506 29.700 0.075 0.000 0.743 41 E HN 0.358 nan 8.360 nan 0.000 0.453 42 L N 0.231 121.552 121.223 0.163 0.000 2.201 42 L HA -0.128 4.212 4.340 0.000 0.000 0.212 42 L C 2.321 179.155 176.870 -0.060 0.000 1.105 42 L CA 0.808 55.729 54.840 0.136 0.000 0.775 42 L CB -0.377 41.905 42.059 0.371 0.000 0.913 42 L HN 0.441 nan 8.230 nan 0.000 0.440 43 W N 1.463 122.569 121.300 -0.324 0.000 2.413 43 W HA -0.174 4.485 4.660 -0.000 0.000 0.315 43 W C 2.468 178.817 176.519 -0.282 0.000 1.186 43 W CA 0.812 57.852 57.345 -0.509 0.000 1.326 43 W CB -0.138 29.158 29.460 -0.272 0.000 1.153 43 W HN 0.013 nan 8.180 nan 0.000 0.489 44 R N 0.369 120.771 120.500 -0.163 0.000 2.170 44 R HA -0.157 4.184 4.340 0.000 0.000 0.242 44 R C 1.976 178.135 176.300 -0.236 0.000 1.145 44 R CA 1.504 57.464 56.100 -0.233 0.000 0.984 44 R CB -0.570 29.675 30.300 -0.091 0.000 0.869 44 R HN 0.112 nan 8.270 nan 0.000 0.455 45 A N 0.016 122.727 122.820 -0.181 0.000 2.379 45 A HA 0.183 4.503 4.320 0.000 0.000 0.236 45 A C 0.560 178.036 177.584 -0.181 0.000 1.272 45 A CA -0.197 51.753 52.037 -0.144 0.000 0.886 45 A CB 0.156 19.115 19.000 -0.067 0.000 0.962 45 A HN 0.048 nan 8.150 nan 0.000 0.504 46 M N 0.040 119.453 119.600 -0.312 0.000 2.217 46 M HA 0.162 4.642 4.480 0.000 0.000 0.354 46 M C 0.986 177.133 176.300 -0.255 0.000 1.225 46 M CA 0.302 55.412 55.300 -0.317 0.000 1.137 46 M CB 1.323 33.592 32.600 -0.551 0.000 1.576 46 M HN 0.314 nan 8.290 nan 0.000 0.461 47 K N 1.119 121.431 120.400 -0.147 0.000 2.108 47 K HA -0.026 4.294 4.320 0.000 0.000 0.204 47 K C 0.036 176.582 176.600 -0.090 0.000 1.036 47 K CA 0.827 57.051 56.287 -0.104 0.000 0.965 47 K CB 0.393 32.860 32.500 -0.054 0.000 0.804 47 K HN 0.531 nan 8.250 nan 0.000 0.454 48 D N 1.036 121.408 120.400 -0.047 0.000 2.477 48 D HA 0.097 4.737 4.640 0.000 0.000 0.239 48 D C -1.105 175.216 176.300 0.035 0.000 1.102 48 D CA -0.225 53.768 54.000 -0.012 0.000 0.901 48 D CB 0.696 41.504 40.800 0.013 0.000 1.026 48 D HN -0.018 nan 8.370 nan 0.000 0.515 49 K N 2.215 122.616 120.400 0.002 0.000 3.192 49 K HA 0.110 4.430 4.320 0.000 0.000 0.269 49 K C 1.107 177.791 176.600 0.140 0.000 1.270 49 K CA -0.269 56.092 56.287 0.124 0.000 1.249 49 K CB 0.553 33.036 32.500 -0.028 0.000 1.528 49 K HN 0.109 nan 8.250 nan 0.000 0.360 50 S N 2.307 118.053 115.700 0.077 0.000 2.355 50 S HA -0.160 4.310 4.470 0.000 0.000 0.210 50 S C 1.537 176.122 174.600 -0.025 0.000 1.035 50 S CA 1.278 59.488 58.200 0.017 0.000 1.011 50 S CB 0.085 63.278 63.200 -0.013 0.000 1.000 50 S HN 0.512 nan 8.310 nan 0.000 0.423 51 E N -0.021 120.082 120.200 -0.162 0.000 2.136 51 E HA -0.248 4.102 4.350 0.000 0.000 0.202 51 E C 1.833 178.240 176.600 -0.320 0.000 1.019 51 E CA 1.946 58.120 56.400 -0.376 0.000 0.819 51 E CB -0.396 28.860 29.700 -0.740 0.000 0.739 51 E HN 0.739 nan 8.360 nan 0.000 0.458 52 W N 0.771 122.168 121.300 0.162 0.000 2.576 52 W HA 0.054 4.715 4.660 0.001 0.000 0.270 52 W C 2.090 178.715 176.519 0.176 0.000 1.255 52 W CA 0.141 57.603 57.345 0.195 0.000 1.314 52 W CB 0.098 29.749 29.460 0.318 0.000 1.101 52 W HN 0.014 nan 8.180 nan 0.000 0.595 53 E N 0.426 120.823 120.200 0.329 0.000 2.230 53 E HA -0.042 4.308 4.350 0.000 0.000 0.192 53 E C 2.312 178.992 176.600 0.132 0.000 0.987 53 E CA 0.841 57.376 56.400 0.225 0.000 0.841 53 E CB -0.172 29.639 29.700 0.184 0.000 0.783 53 E HN 0.193 nan 8.360 nan 0.000 0.481 54 A N 1.669 124.540 122.820 0.085 0.000 1.858 54 A HA -0.233 4.088 4.320 0.000 0.000 0.216 54 A C 1.928 179.540 177.584 0.046 0.000 1.190 54 A CA 1.537 53.598 52.037 0.039 0.000 0.617 54 A CB -0.259 18.736 19.000 -0.008 0.000 0.827 54 A HN 0.032 nan 8.150 nan 0.000 0.443 55 K N -0.407 120.021 120.400 0.048 0.000 2.057 55 K HA 0.014 4.334 4.320 0.000 0.000 0.206 55 K C 2.216 178.868 176.600 0.087 0.000 1.050 55 K CA 1.065 57.385 56.287 0.055 0.000 0.935 55 K CB -0.291 32.240 32.500 0.052 0.000 0.715 55 K HN 0.424 nan 8.250 nan 0.000 0.439 56 A N 1.254 124.149 122.820 0.124 0.000 2.015 56 A HA -0.018 4.302 4.320 0.000 0.000 0.219 56 A C 2.249 179.884 177.584 0.085 0.000 1.163 56 A CA 1.569 53.673 52.037 0.111 0.000 0.646 56 A CB -0.425 18.660 19.000 0.142 0.000 0.806 56 A HN 0.320 nan 8.150 nan 0.000 0.448 57 A N -0.161 122.709 122.820 0.085 0.000 1.898 57 A HA -0.033 4.287 4.320 0.000 0.000 0.214 57 A C 2.109 179.732 177.584 0.065 0.000 1.183 57 A CA 1.592 53.672 52.037 0.072 0.000 0.622 57 A CB -0.371 18.669 19.000 0.066 0.000 0.824 57 A HN 0.474 nan 8.150 nan 0.000 0.444 58 K N -0.012 120.423 120.400 0.058 0.000 2.002 58 K HA -0.126 4.194 4.320 0.000 0.000 0.209 58 K C 2.136 178.775 176.600 0.064 0.000 1.048 58 K CA 1.345 57.663 56.287 0.052 0.000 0.930 58 K CB -0.370 32.154 32.500 0.039 0.000 0.714 58 K HN 0.326 nan 8.250 nan 0.000 0.438 59 A N 1.411 124.270 122.820 0.065 0.000 2.032 59 A HA -0.231 4.089 4.320 0.000 0.000 0.221 59 A C 2.005 179.648 177.584 0.100 0.000 1.165 59 A CA 2.048 54.127 52.037 0.070 0.000 0.645 59 A CB -0.414 18.617 19.000 0.053 0.000 0.807 59 A HN 0.455 nan 8.150 nan 0.000 0.453 60 K N -0.552 119.906 120.400 0.097 0.000 2.076 60 K HA -0.108 4.212 4.320 0.000 0.000 0.204 60 K C 1.386 178.093 176.600 0.178 0.000 1.051 60 K CA 1.286 57.659 56.287 0.144 0.000 0.949 60 K CB -0.150 32.410 32.500 0.100 0.000 0.726 60 K HN 0.263 nan 8.250 nan 0.000 0.443 61 D N 1.470 121.937 120.400 0.112 0.000 2.106 61 D HA -0.195 4.445 4.640 0.000 0.000 0.191 61 D C 1.501 177.850 176.300 0.081 0.000 0.997 61 D CA 1.487 55.538 54.000 0.084 0.000 0.834 61 D CB -0.352 40.484 40.800 0.060 0.000 0.956 61 D HN 0.293 nan 8.370 nan 0.000 0.448 62 D N -0.520 119.933 120.400 0.090 0.000 2.092 62 D HA -0.192 4.448 4.640 0.000 0.000 0.193 62 D C 2.058 178.415 176.300 0.095 0.000 0.994 62 D CA 0.798 54.845 54.000 0.079 0.000 0.828 62 D CB -0.696 40.151 40.800 0.079 0.000 0.963 62 D HN 0.305 nan 8.370 nan 0.000 0.450 63 Y N 2.316 122.626 120.300 0.018 0.000 2.139 63 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 63 Y C 1.768 177.677 175.900 0.015 0.000 1.179 63 Y CA 1.933 60.040 58.100 0.012 0.000 1.161 63 Y CB -0.232 38.233 38.460 0.008 0.000 0.970 63 Y HN -0.125 nan 8.280 nan 0.000 0.511 64 D N -0.147 120.203 120.400 -0.083 0.000 2.144 64 D HA -0.164 4.476 4.640 0.000 0.000 0.199 64 D C 2.272 178.497 176.300 -0.125 0.000 0.984 64 D CA 1.328 55.236 54.000 -0.153 0.000 0.834 64 D CB -0.306 40.500 40.800 0.009 0.000 0.955 64 D HN 0.399 nan 8.370 nan 0.000 0.465 65 R N 0.504 120.970 120.500 -0.056 0.000 2.075 65 R HA -0.029 4.311 4.340 0.000 0.000 0.232 65 R C 2.181 178.454 176.300 -0.045 0.000 1.126 65 R CA 1.239 57.320 56.100 -0.032 0.000 0.963 65 R CB -0.064 30.235 30.300 -0.001 0.000 0.858 65 R HN 0.062 nan 8.270 nan 0.000 0.435 66 A N -0.170 122.612 122.820 -0.063 0.000 1.969 66 A HA -0.065 4.255 4.320 0.000 0.000 0.218 66 A C 2.156 179.693 177.584 -0.078 0.000 1.169 66 A CA 1.113 53.122 52.037 -0.047 0.000 0.635 66 A CB -0.266 18.721 19.000 -0.023 0.000 0.810 66 A HN 0.201 nan 8.150 nan 0.000 0.445 67 V N 0.634 120.414 119.914 -0.223 0.000 2.358 67 V HA -0.223 3.898 4.120 0.000 0.000 0.246 67 V C 2.625 178.697 176.094 -0.037 0.000 1.047 67 V CA 2.150 64.320 62.300 -0.217 0.000 1.035 67 V CB -0.518 31.040 31.823 -0.441 0.000 0.658 67 V HN 0.637 nan 8.190 nan 0.000 0.452 68 K N 0.587 120.957 120.400 -0.050 0.000 2.020 68 K HA -0.290 4.030 4.320 0.000 0.000 0.212 68 K C 2.134 178.748 176.600 0.023 0.000 1.050 68 K CA 2.429 58.712 56.287 -0.006 0.000 0.929 68 K CB -0.255 32.234 32.500 -0.017 0.000 0.714 68 K HN 0.460 nan 8.250 nan 0.000 0.443 69 E N 0.134 120.348 120.200 0.024 0.000 2.097 69 E HA -0.196 4.155 4.350 0.000 0.000 0.196 69 E C 1.927 178.565 176.600 0.064 0.000 1.000 69 E CA 1.542 57.962 56.400 0.034 0.000 0.804 69 E CB -0.542 29.178 29.700 0.033 0.000 0.740 69 E HN 0.395 nan 8.360 nan 0.000 0.454 70 F N 0.913 120.836 119.950 -0.046 0.000 2.161 70 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 70 F C 1.838 177.622 175.800 -0.028 0.000 1.089 70 F CA 1.767 59.747 58.000 -0.034 0.000 1.282 70 F CB 0.048 39.024 39.000 -0.040 0.000 1.010 70 F HN 0.024 nan 8.300 nan 0.000 0.485 71 E N 0.038 120.279 120.200 0.068 0.000 2.299 71 E HA 0.062 4.412 4.350 0.000 0.000 0.193 71 E C 2.057 178.618 176.600 -0.066 0.000 0.998 71 E CA 0.753 57.139 56.400 -0.024 0.000 0.851 71 E CB -0.215 29.522 29.700 0.062 0.000 0.795 71 E HN 0.477 nan 8.360 nan 0.000 0.492 72 A N 1.258 124.051 122.820 -0.044 0.000 1.858 72 A HA -0.075 4.245 4.320 0.000 0.000 0.215 72 A C 1.517 179.058 177.584 -0.072 0.000 1.320 72 A CA 1.056 53.066 52.037 -0.044 0.000 0.601 72 A CB -0.455 18.532 19.000 -0.022 0.000 0.976 72 A HN 0.125 nan 8.150 nan 0.000 0.470 73 N N -0.304 118.355 118.700 -0.069 0.000 2.031 73 N HA 0.352 5.092 4.740 0.000 0.000 0.226 73 N C 1.208 176.630 175.510 -0.146 0.000 1.175 73 N CA 0.952 53.953 53.050 -0.081 0.000 0.987 73 N CB -1.519 36.940 38.487 -0.048 0.000 1.230 73 N HN 0.958 nan 8.380 nan 0.000 0.452 74 G N 0.000 108.718 108.800 -0.137 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 44.972 45.100 -0.214 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925