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 2d45_1_A DATA FIRST_RESID 5 DATA SEQUENCE TYEISSAEWE VXNIIWXKKY ASANNIIEEI QXQKDWSPKT IRTLITRLYK DATA SEQUENCE KGFIDRKKDN KIFQYYSLVE ESDIKYKTSK NFINKVYKGG FNSLVLNFVE DATA SEQUENCE KEDLSQDEIE ELRNILN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.718 174.700 0.030 0.000 1.109 5 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 5 T CB 0.000 68.888 68.868 0.034 0.000 0.612 6 Y N 2.148 122.513 120.300 0.109 0.000 2.330 6 Y HA 0.555 5.105 4.550 -0.001 0.000 0.336 6 Y C 0.934 176.977 175.900 0.239 0.000 1.036 6 Y CA -0.844 57.353 58.100 0.162 0.000 1.125 6 Y CB 1.133 39.740 38.460 0.245 0.000 1.194 6 Y HN 0.558 nan 8.280 nan 0.000 0.469 7 E N 2.869 123.255 120.200 0.311 0.000 2.249 7 E HA 0.470 4.820 4.350 -0.001 0.000 0.263 7 E C -1.189 175.360 176.600 -0.085 0.000 0.950 7 E CA -1.208 55.302 56.400 0.183 0.000 0.827 7 E CB 2.926 32.720 29.700 0.157 0.000 1.220 7 E HN 0.518 nan 8.360 nan 0.000 0.411 8 I N 1.419 121.893 120.570 -0.160 0.000 2.328 8 I HA 0.158 4.328 4.170 -0.001 0.000 0.287 8 I C -0.197 175.829 176.117 -0.151 0.000 1.012 8 I CA -0.178 60.835 61.300 -0.478 0.000 1.195 8 I CB 1.012 38.475 38.000 -0.895 0.000 1.350 8 I HN 0.377 nan 8.210 nan 0.000 0.464 9 S N 4.148 119.765 115.700 -0.138 0.000 2.562 9 S HA 0.033 4.502 4.470 -0.001 0.000 0.281 9 S C 1.530 176.274 174.600 0.239 0.000 1.333 9 S CA 0.213 58.441 58.200 0.047 0.000 1.052 9 S CB 1.054 64.233 63.200 -0.034 0.000 0.884 9 S HN 0.844 nan 8.310 nan 0.000 0.506 10 S N 4.409 120.304 115.700 0.325 0.000 2.402 10 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 10 S C 1.957 176.736 174.600 0.298 0.000 1.030 10 S CA 1.107 59.520 58.200 0.356 0.000 1.003 10 S CB -0.920 62.376 63.200 0.161 0.000 0.813 10 S HN 0.961 nan 8.310 nan 0.000 0.477 11 A N 1.723 124.657 122.820 0.191 0.000 1.897 11 A HA 0.014 4.333 4.320 -0.001 0.000 0.215 11 A C 2.160 179.841 177.584 0.161 0.000 1.181 11 A CA 1.248 53.404 52.037 0.199 0.000 0.620 11 A CB -0.614 18.358 19.000 -0.045 0.000 0.821 11 A HN 0.589 nan 8.150 nan 0.000 0.443 12 E N -1.146 119.068 120.200 0.023 0.000 2.051 12 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 12 E C 1.645 178.210 176.600 -0.058 0.000 0.991 12 E CA 1.286 57.621 56.400 -0.109 0.000 0.799 12 E CB -0.285 29.243 29.700 -0.287 0.000 0.748 12 E HN 0.791 nan 8.360 nan 0.000 0.449 13 W N 1.590 122.864 121.300 -0.043 0.000 2.296 13 W HA -0.268 4.391 4.660 -0.001 0.000 0.296 13 W C 2.313 178.845 176.519 0.021 0.000 1.220 13 W CA 0.980 58.324 57.345 -0.001 0.000 1.223 13 W CB -0.089 29.402 29.460 0.052 0.000 1.139 13 W HN 0.098 nan 8.180 nan 0.000 0.534 14 E N -0.055 120.319 120.200 0.290 0.000 2.049 14 E HA -0.160 4.189 4.350 -0.001 0.000 0.198 14 E C 1.358 178.030 176.600 0.120 0.000 1.007 14 E CA 0.901 57.428 56.400 0.213 0.000 0.809 14 E CB -1.202 28.654 29.700 0.260 0.000 0.749 14 E HN -0.035 nan 8.360 nan 0.000 0.450 18 I N 2.396 123.024 120.570 0.097 0.000 2.286 18 I HA -0.043 4.127 4.170 -0.001 0.000 0.248 18 I C 2.323 178.489 176.117 0.081 0.000 1.115 18 I CA 1.070 62.420 61.300 0.084 0.000 1.392 18 I CB -0.749 37.279 38.000 0.048 0.000 1.065 18 I HN 0.140 nan 8.210 nan 0.000 0.418 19 I N -1.248 119.328 120.570 0.009 0.000 2.277 19 I HA -0.158 4.012 4.170 -0.001 0.000 0.243 19 I C 1.504 177.709 176.117 0.147 0.000 1.094 19 I CA 0.384 61.698 61.300 0.023 0.000 1.393 19 I CB -0.252 37.677 38.000 -0.119 0.000 1.078 19 I HN 0.128 nan 8.210 nan 0.000 0.417 23 K N -0.381 120.157 120.400 0.229 0.000 10.341 23 K HA -0.289 4.030 4.320 -0.001 0.000 0.518 23 K C 0.201 177.030 176.600 0.381 0.000 0.380 23 K CA 2.104 58.547 56.287 0.261 0.000 1.946 23 K CB -1.296 31.301 32.500 0.160 0.000 0.755 23 K HN 0.418 nan 8.250 nan 0.000 1.155 24 Y N 0.267 120.653 120.300 0.144 0.000 2.487 24 Y HA 0.550 5.100 4.550 -0.001 0.000 0.337 24 Y C 0.025 176.012 175.900 0.144 0.000 1.076 24 Y CA -0.436 57.757 58.100 0.156 0.000 1.115 24 Y CB 2.298 40.822 38.460 0.106 0.000 1.235 24 Y HN 0.404 nan 8.280 nan 0.000 0.468 25 A N 1.809 124.743 122.820 0.190 0.000 2.583 25 A HA 0.466 4.785 4.320 -0.001 0.000 0.298 25 A C -1.153 176.525 177.584 0.156 0.000 1.055 25 A CA -0.526 51.605 52.037 0.157 0.000 0.714 25 A CB 0.847 19.936 19.000 0.148 0.000 1.277 25 A HN 0.670 nan 8.150 nan 0.000 0.406 26 S N 1.166 116.948 115.700 0.137 0.000 2.730 26 S HA 0.762 5.232 4.470 -0.001 0.000 0.284 26 S C 1.411 176.120 174.600 0.182 0.000 1.153 26 S CA 0.295 58.587 58.200 0.154 0.000 0.995 26 S CB 1.407 64.659 63.200 0.086 0.000 1.058 26 S HN 2.282 nan 8.310 nan 0.000 0.552 27 A N 2.101 125.043 122.820 0.203 0.000 1.849 27 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 27 A C 2.134 179.754 177.584 0.060 0.000 1.225 27 A CA 2.027 54.140 52.037 0.128 0.000 0.653 27 A CB -1.715 17.333 19.000 0.080 0.000 0.844 27 A HN 0.920 nan 8.150 nan 0.000 0.453 28 N N -0.227 118.501 118.700 0.046 0.000 2.166 28 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 28 N C 1.697 177.233 175.510 0.042 0.000 1.019 28 N CA 1.350 54.421 53.050 0.034 0.000 0.856 28 N CB -0.619 37.883 38.487 0.025 0.000 0.993 28 N HN 0.658 nan 8.380 nan 0.000 0.426 29 N N 0.680 119.414 118.700 0.056 0.000 2.132 29 N HA -0.124 4.615 4.740 -0.001 0.000 0.191 29 N C 1.792 177.337 175.510 0.058 0.000 1.015 29 N CA 0.726 53.813 53.050 0.062 0.000 0.864 29 N CB 0.084 38.620 38.487 0.082 0.000 1.006 29 N HN 0.219 nan 8.380 nan 0.000 0.430 30 I N 0.630 121.232 120.570 0.054 0.000 2.206 30 I HA -0.209 3.961 4.170 -0.001 0.000 0.239 30 I C 2.072 178.210 176.117 0.036 0.000 1.078 30 I CA 0.661 61.985 61.300 0.040 0.000 1.367 30 I CB -0.223 37.786 38.000 0.016 0.000 1.078 30 I HN 0.135 nan 8.210 nan 0.000 0.413 31 I N 1.027 121.617 120.570 0.034 0.000 2.091 31 I HA -0.405 3.764 4.170 -0.001 0.000 0.240 31 I C 2.469 178.604 176.117 0.030 0.000 1.046 31 I CA 1.848 63.171 61.300 0.038 0.000 1.306 31 I CB -0.556 37.464 38.000 0.033 0.000 1.018 31 I HN 0.308 nan 8.210 nan 0.000 0.404 32 E N 0.219 120.435 120.200 0.027 0.000 2.097 32 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 32 E C 2.053 178.664 176.600 0.018 0.000 1.000 32 E CA 1.253 57.666 56.400 0.021 0.000 0.804 32 E CB -0.109 29.606 29.700 0.025 0.000 0.740 32 E HN 0.431 nan 8.360 nan 0.000 0.454 33 E N 0.012 120.227 120.200 0.026 0.000 2.347 33 E HA -0.057 4.292 4.350 -0.001 0.000 0.196 33 E C 1.928 178.536 176.600 0.013 0.000 1.008 33 E CA 0.466 56.881 56.400 0.025 0.000 0.852 33 E CB 0.215 29.939 29.700 0.040 0.000 0.783 33 E HN 0.381 nan 8.360 nan 0.000 0.505 34 I N 0.224 120.800 120.570 0.010 0.000 2.556 34 I HA -0.088 4.081 4.170 -0.001 0.000 0.251 34 I C 1.436 177.520 176.117 -0.055 0.000 1.105 34 I CA 0.194 61.486 61.300 -0.014 0.000 1.436 34 I CB 0.155 38.172 38.000 0.028 0.000 1.139 34 I HN -0.009 nan 8.210 nan 0.000 0.438 38 K N 0.510 120.756 120.400 -0.258 0.000 2.469 38 K HA 0.353 4.672 4.320 -0.001 0.000 0.268 38 K C -1.650 174.705 176.600 -0.409 0.000 1.027 38 K CA -0.430 55.580 56.287 -0.461 0.000 0.893 38 K CB 1.722 33.731 32.500 -0.818 0.000 1.460 38 K HN 0.076 nan 8.250 nan 0.000 0.449 39 D N 0.816 120.894 120.400 -0.537 0.000 2.378 39 D HA 0.299 4.938 4.640 -0.001 0.000 0.265 39 D C -1.159 175.015 176.300 -0.211 0.000 1.229 39 D CA -0.288 53.544 54.000 -0.281 0.000 0.914 39 D CB 0.357 41.061 40.800 -0.160 0.000 1.140 39 D HN 0.201 nan 8.370 nan 0.000 0.516 40 W N 0.974 122.268 121.300 -0.010 0.000 2.992 40 W HA 0.494 5.153 4.660 -0.001 0.000 0.342 40 W C 0.365 176.874 176.519 -0.016 0.000 1.176 40 W CA -1.174 56.163 57.345 -0.014 0.000 1.118 40 W CB 1.170 30.619 29.460 -0.018 0.000 1.457 40 W HN 0.117 nan 8.180 nan 0.000 0.573 41 S N 1.241 117.087 115.700 0.242 0.000 2.580 41 S HA 0.220 4.689 4.470 -0.001 0.000 0.274 41 S C -1.495 173.164 174.600 0.099 0.000 1.329 41 S CA -0.913 57.358 58.200 0.117 0.000 1.036 41 S CB 0.967 64.204 63.200 0.061 0.000 0.919 41 S HN 0.066 nan 8.310 nan 0.000 0.515 42 P HA 0.004 nan 4.420 nan 0.000 0.228 42 P C 0.862 178.170 177.300 0.013 0.000 1.151 42 P CA 0.737 63.861 63.100 0.040 0.000 0.770 42 P CB 0.202 31.916 31.700 0.023 0.000 0.786 43 K N -1.582 118.820 120.400 0.003 0.000 2.242 43 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 43 K C 1.850 178.420 176.600 -0.051 0.000 1.050 43 K CA 1.052 57.323 56.287 -0.027 0.000 0.981 43 K CB -0.946 31.538 32.500 -0.027 0.000 0.795 43 K HN 0.077 nan 8.250 nan 0.000 0.477 44 T N 2.195 116.722 114.554 -0.045 0.000 2.821 44 T HA 0.013 4.363 4.350 -0.001 0.000 0.267 44 T C 2.020 176.627 174.700 -0.154 0.000 1.046 44 T CA 0.860 62.882 62.100 -0.129 0.000 1.139 44 T CB -0.071 68.703 68.868 -0.158 0.000 0.871 44 T HN 0.083 nan 8.240 nan 0.000 0.454 45 I N 0.594 121.147 120.570 -0.028 0.000 2.133 45 I HA -0.150 4.019 4.170 -0.001 0.000 0.238 45 I C 2.839 178.911 176.117 -0.075 0.000 1.074 45 I CA 1.264 62.567 61.300 0.005 0.000 1.342 45 I CB -0.437 37.626 38.000 0.105 0.000 1.053 45 I HN 0.077 nan 8.210 nan 0.000 0.404 46 R N 0.368 120.827 120.500 -0.069 0.000 2.119 46 R HA -0.195 4.145 4.340 -0.001 0.000 0.246 46 R C 2.353 178.573 176.300 -0.133 0.000 1.146 46 R CA 2.254 58.293 56.100 -0.101 0.000 0.962 46 R CB -0.559 29.695 30.300 -0.076 0.000 0.863 46 R HN 0.395 nan 8.270 nan 0.000 0.442 47 T N 1.279 115.756 114.554 -0.128 0.000 2.788 47 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 47 T C 1.729 176.328 174.700 -0.169 0.000 1.044 47 T CA 0.860 62.877 62.100 -0.137 0.000 1.139 47 T CB -0.052 68.732 68.868 -0.141 0.000 0.867 47 T HN 0.180 nan 8.240 nan 0.000 0.454 48 L N 0.285 121.389 121.223 -0.197 0.000 2.265 48 L HA -0.024 4.316 4.340 -0.001 0.000 0.215 48 L C 2.218 178.955 176.870 -0.222 0.000 1.117 48 L CA 1.067 55.776 54.840 -0.219 0.000 0.782 48 L CB -0.508 41.414 42.059 -0.228 0.000 0.914 48 L HN 0.360 nan 8.230 nan 0.000 0.441 49 I N -1.009 119.424 120.570 -0.229 0.000 2.206 49 I HA -0.198 3.971 4.170 -0.001 0.000 0.239 49 I C 2.478 178.448 176.117 -0.246 0.000 1.078 49 I CA 1.192 62.303 61.300 -0.314 0.000 1.367 49 I CB -0.750 36.971 38.000 -0.465 0.000 1.078 49 I HN 0.148 nan 8.210 nan 0.000 0.413 50 T N 1.155 115.601 114.554 -0.181 0.000 2.653 50 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 50 T C 2.042 176.724 174.700 -0.030 0.000 1.035 50 T CA 1.284 63.350 62.100 -0.057 0.000 1.154 50 T CB -0.346 68.490 68.868 -0.053 0.000 0.862 50 T HN 0.218 nan 8.240 nan 0.000 0.441 51 R N 0.847 121.280 120.500 -0.111 0.000 2.112 51 R HA -0.061 4.279 4.340 -0.001 0.000 0.242 51 R C 2.503 178.682 176.300 -0.201 0.000 1.137 51 R CA 1.316 57.326 56.100 -0.150 0.000 0.944 51 R CB -1.140 29.050 30.300 -0.183 0.000 0.857 51 R HN 0.428 nan 8.270 nan 0.000 0.435 52 L N -0.463 120.621 121.223 -0.233 0.000 2.275 52 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 52 L C 2.397 179.197 176.870 -0.117 0.000 1.119 52 L CA 0.743 55.423 54.840 -0.267 0.000 0.790 52 L CB -0.463 41.403 42.059 -0.321 0.000 0.919 52 L HN 0.157 nan 8.230 nan 0.000 0.443 53 Y N 1.344 121.537 120.300 -0.177 0.000 2.163 53 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 53 Y C 2.428 178.279 175.900 -0.082 0.000 1.136 53 Y CA 1.525 59.566 58.100 -0.099 0.000 1.147 53 Y CB -0.037 38.397 38.460 -0.043 0.000 0.987 53 Y HN 0.023 nan 8.280 nan 0.000 0.509 54 K N 0.167 120.491 120.400 -0.127 0.000 2.062 54 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 54 K C 1.971 178.363 176.600 -0.346 0.000 1.051 54 K CA 1.554 57.718 56.287 -0.206 0.000 0.941 54 K CB -0.195 32.256 32.500 -0.082 0.000 0.719 54 K HN 0.217 nan 8.250 nan 0.000 0.440 55 K N 0.194 120.324 120.400 -0.450 0.000 2.209 55 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 55 K C 0.727 177.182 176.600 -0.241 0.000 1.048 55 K CA 0.911 56.734 56.287 -0.774 0.000 0.940 55 K CB -0.123 32.060 32.500 -0.527 0.000 0.729 55 K HN 0.440 nan 8.250 nan 0.000 0.451 56 G N 0.844 109.568 108.800 -0.126 0.000 2.370 56 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.268 56 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.268 56 G C 0.057 174.878 174.900 -0.132 0.000 1.122 56 G CA -0.416 44.584 45.100 -0.166 0.000 0.963 56 G HN 0.204 nan 8.290 nan 0.000 0.500 57 F N -0.383 119.431 119.950 -0.227 0.000 2.717 57 F HA 0.430 4.956 4.527 -0.001 0.000 0.297 57 F C 1.631 177.341 175.800 -0.150 0.000 1.113 57 F CA 0.458 58.355 58.000 -0.171 0.000 1.319 57 F CB 0.322 39.182 39.000 -0.233 0.000 1.097 57 F HN 0.511 nan 8.300 nan 0.000 0.595 58 I N -4.256 116.309 120.570 -0.009 0.000 3.279 58 I HA 0.638 4.807 4.170 -0.001 0.000 0.315 58 I C -1.352 174.696 176.117 -0.116 0.000 1.187 58 I CA -0.943 60.314 61.300 -0.071 0.000 0.953 58 I CB 2.281 40.242 38.000 -0.066 0.000 1.279 58 I HN -0.364 nan 8.210 nan 0.000 0.465 59 D N 0.097 120.299 120.400 -0.330 0.000 2.610 59 D HA 0.489 5.129 4.640 -0.001 0.000 0.271 59 D C -1.343 174.689 176.300 -0.447 0.000 1.174 59 D CA -0.512 53.310 54.000 -0.296 0.000 0.949 59 D CB 3.014 43.533 40.800 -0.469 0.000 1.430 59 D HN 0.751 nan 8.370 nan 0.000 0.467 60 R N 0.426 120.763 120.500 -0.271 0.000 2.810 60 R HA 0.786 5.126 4.340 -0.001 0.000 0.245 60 R C -0.496 175.566 176.300 -0.397 0.000 1.168 60 R CA -0.905 54.845 56.100 -0.584 0.000 1.096 60 R CB 1.311 31.121 30.300 -0.816 0.000 1.259 60 R HN 0.076 nan 8.270 nan 0.000 0.518 61 K N 1.425 121.496 120.400 -0.548 0.000 2.535 61 K HA 0.053 4.372 4.320 -0.001 0.000 0.310 61 K C -1.703 174.657 176.600 -0.399 0.000 1.178 61 K CA -0.516 55.583 56.287 -0.313 0.000 1.052 61 K CB 1.247 33.716 32.500 -0.052 0.000 1.364 61 K HN 0.637 nan 8.250 nan 0.000 0.475 62 K N 3.905 124.055 120.400 -0.417 0.000 2.034 62 K HA -0.010 4.310 4.320 -0.001 0.000 0.225 62 K C 0.848 177.399 176.600 -0.081 0.000 1.190 62 K CA 0.304 56.465 56.287 -0.210 0.000 1.152 62 K CB -0.085 32.349 32.500 -0.111 0.000 1.300 62 K HN 0.488 nan 8.250 nan 0.000 0.268 63 D N 2.295 122.652 120.400 -0.071 0.000 2.077 63 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 63 D C 0.778 177.099 176.300 0.035 0.000 0.986 63 D CA 1.159 55.166 54.000 0.012 0.000 0.829 63 D CB 0.284 41.116 40.800 0.054 0.000 0.983 63 D HN 0.627 nan 8.370 nan 0.000 0.453 64 N N -0.152 118.570 118.700 0.036 0.000 2.218 64 N HA -0.060 4.679 4.740 -0.001 0.000 0.231 64 N C 0.909 176.442 175.510 0.038 0.000 1.036 64 N CA 0.617 53.691 53.050 0.040 0.000 1.139 64 N CB 0.244 38.756 38.487 0.042 0.000 1.456 64 N HN -0.111 nan 8.380 nan 0.000 0.608 65 K N 0.060 120.485 120.400 0.043 0.000 2.553 65 K HA 0.385 4.705 4.320 -0.001 0.000 0.205 65 K C -0.545 176.094 176.600 0.064 0.000 1.168 65 K CA -0.202 56.113 56.287 0.046 0.000 1.043 65 K CB 0.010 32.526 32.500 0.027 0.000 0.967 65 K HN 0.509 nan 8.250 nan 0.000 0.585 66 I N -2.414 118.202 120.570 0.078 0.000 2.892 66 I HA 0.578 4.748 4.170 -0.001 0.000 0.306 66 I C -0.530 175.706 176.117 0.198 0.000 1.078 66 I CA -1.239 60.121 61.300 0.100 0.000 1.032 66 I CB 1.221 39.244 38.000 0.038 0.000 1.229 66 I HN -0.354 nan 8.210 nan 0.000 0.435 67 F N 2.300 122.125 119.950 -0.207 0.000 2.506 67 F HA 0.357 4.883 4.527 -0.001 0.000 0.351 67 F C 0.513 176.051 175.800 -0.437 0.000 1.136 67 F CA -0.246 57.521 58.000 -0.388 0.000 1.298 67 F CB 0.428 39.088 39.000 -0.567 0.000 1.145 67 F HN 0.466 nan 8.300 nan 0.000 0.593 68 Q N 2.872 122.408 119.800 -0.440 0.000 2.292 68 Q HA 0.277 4.616 4.340 -0.001 0.000 0.270 68 Q C -1.581 174.080 176.000 -0.564 0.000 1.024 68 Q CA -0.648 54.882 55.803 -0.454 0.000 0.768 68 Q CB 2.451 30.817 28.738 -0.620 0.000 1.250 68 Q HN 0.531 nan 8.270 nan 0.000 0.447 69 Y N 1.775 121.968 120.300 -0.178 0.000 2.352 69 Y HA 0.475 5.024 4.550 -0.001 0.000 0.326 69 Y C -0.127 175.735 175.900 -0.064 0.000 1.166 69 Y CA -0.674 57.314 58.100 -0.187 0.000 1.182 69 Y CB 0.973 39.353 38.460 -0.133 0.000 1.216 69 Y HN 0.461 nan 8.280 nan 0.000 0.474 70 Y N -1.680 118.702 120.300 0.137 0.000 2.581 70 Y HA 0.660 5.210 4.550 -0.001 0.000 0.345 70 Y C -0.203 175.771 175.900 0.124 0.000 1.036 70 Y CA -1.702 56.488 58.100 0.150 0.000 1.042 70 Y CB 0.910 39.493 38.460 0.206 0.000 1.289 70 Y HN 0.516 nan 8.280 nan 0.000 0.471 71 S N 0.595 116.468 115.700 0.289 0.000 2.596 71 S HA 0.322 4.791 4.470 -0.001 0.000 0.260 71 S C 0.314 175.085 174.600 0.285 0.000 1.336 71 S CA -0.288 58.029 58.200 0.195 0.000 0.993 71 S CB 0.271 63.672 63.200 0.335 0.000 0.923 71 S HN 0.809 nan 8.310 nan 0.000 0.567 72 L N 1.619 122.956 121.223 0.190 0.000 2.730 72 L HA 0.272 4.612 4.340 -0.001 0.000 0.236 72 L C -0.005 176.946 176.870 0.136 0.000 1.061 72 L CA -0.012 54.921 54.840 0.154 0.000 0.898 72 L CB 0.546 42.625 42.059 0.035 0.000 1.270 72 L HN 0.579 nan 8.230 nan 0.000 0.500 73 V N -2.819 117.195 119.914 0.166 0.000 2.713 73 V HA 0.408 4.527 4.120 -0.001 0.000 0.307 73 V C 0.130 176.391 176.094 0.277 0.000 1.052 73 V CA -0.924 61.475 62.300 0.166 0.000 0.967 73 V CB 1.881 33.779 31.823 0.126 0.000 1.019 73 V HN -0.031 nan 8.190 nan 0.000 0.459 74 E N 1.824 122.119 120.200 0.158 0.000 2.299 74 E HA 0.085 4.435 4.350 -0.001 0.000 0.272 74 E C 0.812 177.384 176.600 -0.047 0.000 1.043 74 E CA 0.456 56.900 56.400 0.073 0.000 0.895 74 E CB 1.142 30.858 29.700 0.026 0.000 1.011 74 E HN 0.966 nan 8.360 nan 0.000 0.432 75 E N 2.658 122.630 120.200 -0.379 0.000 2.017 75 E HA -0.302 4.047 4.350 -0.001 0.000 0.220 75 E C 1.584 177.908 176.600 -0.460 0.000 1.032 75 E CA 2.503 58.277 56.400 -1.045 0.000 0.888 75 E CB -0.056 28.807 29.700 -1.395 0.000 0.801 75 E HN 0.602 nan 8.360 nan 0.000 0.503 76 S N 0.276 115.798 115.700 -0.298 0.000 2.392 76 S HA -0.265 4.204 4.470 -0.001 0.000 0.232 76 S C 1.650 176.242 174.600 -0.013 0.000 1.041 76 S CA 2.021 60.148 58.200 -0.123 0.000 1.026 76 S CB -0.627 62.508 63.200 -0.109 0.000 0.845 76 S HN 0.335 nan 8.310 nan 0.000 0.465 77 D N 0.945 121.339 120.400 -0.011 0.000 2.149 77 D HA 0.012 4.652 4.640 -0.001 0.000 0.198 77 D C 1.751 178.151 176.300 0.166 0.000 0.990 77 D CA 1.382 55.426 54.000 0.074 0.000 0.839 77 D CB -0.175 40.657 40.800 0.053 0.000 0.948 77 D HN 0.508 nan 8.370 nan 0.000 0.460 78 I N -0.157 120.505 120.570 0.152 0.000 2.585 78 I HA -0.123 4.047 4.170 -0.001 0.000 0.254 78 I C 1.788 178.104 176.117 0.331 0.000 1.129 78 I CA 0.642 62.095 61.300 0.255 0.000 1.455 78 I CB 0.158 38.358 38.000 0.332 0.000 1.111 78 I HN -0.093 nan 8.210 nan 0.000 0.433 79 K N 0.000 120.567 120.400 0.278 0.000 2.002 79 K HA -0.261 4.059 4.320 -0.001 0.000 0.209 79 K C 2.131 178.863 176.600 0.219 0.000 1.048 79 K CA 2.018 58.467 56.287 0.269 0.000 0.930 79 K CB -0.543 32.036 32.500 0.133 0.000 0.714 79 K HN 0.295 nan 8.250 nan 0.000 0.438 80 Y N 2.481 122.819 120.300 0.063 0.000 2.151 80 Y HA -0.320 4.229 4.550 -0.001 0.000 0.284 80 Y C 2.213 178.163 175.900 0.082 0.000 1.166 80 Y CA 1.860 59.986 58.100 0.044 0.000 1.163 80 Y CB -0.186 38.277 38.460 0.005 0.000 0.974 80 Y HN -0.067 nan 8.280 nan 0.000 0.511 81 K N -0.823 119.615 120.400 0.065 0.000 2.097 81 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 81 K C 1.802 178.420 176.600 0.029 0.000 1.049 81 K CA 1.926 58.184 56.287 -0.048 0.000 0.933 81 K CB -0.234 32.334 32.500 0.114 0.000 0.717 81 K HN 0.395 nan 8.250 nan 0.000 0.442 82 T N 0.121 114.769 114.554 0.157 0.000 2.896 82 T HA -0.024 4.325 4.350 -0.001 0.000 0.263 82 T C 1.912 176.692 174.700 0.134 0.000 1.050 82 T CA 1.230 63.448 62.100 0.196 0.000 1.140 82 T CB -0.039 69.038 68.868 0.347 0.000 0.877 82 T HN 0.213 nan 8.240 nan 0.000 0.457 83 S N 1.448 117.204 115.700 0.093 0.000 2.368 83 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 83 S C 2.033 176.731 174.600 0.164 0.000 1.030 83 S CA 1.173 59.465 58.200 0.154 0.000 0.999 83 S CB -0.251 63.032 63.200 0.139 0.000 0.844 83 S HN 0.296 nan 8.310 nan 0.000 0.459 84 K N 2.086 122.480 120.400 -0.008 0.000 2.152 84 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 84 K C 1.818 178.421 176.600 0.005 0.000 1.048 84 K CA 1.441 57.680 56.287 -0.079 0.000 0.933 84 K CB -0.389 31.899 32.500 -0.353 0.000 0.721 84 K HN 0.324 nan 8.250 nan 0.000 0.447 85 N N -0.610 118.122 118.700 0.054 0.000 2.135 85 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 85 N C 1.518 177.107 175.510 0.133 0.000 1.027 85 N CA 1.253 54.355 53.050 0.087 0.000 0.849 85 N CB -0.318 38.242 38.487 0.121 0.000 1.002 85 N HN 0.199 nan 8.380 nan 0.000 0.425 86 F N 1.321 121.297 119.950 0.044 0.000 1.988 86 F HA -0.067 4.459 4.527 -0.001 0.000 0.296 86 F C 2.091 177.946 175.800 0.091 0.000 1.178 86 F CA 1.600 59.636 58.000 0.061 0.000 1.174 86 F CB -0.965 38.067 39.000 0.053 0.000 0.963 86 F HN 0.064 nan 8.300 nan 0.000 0.489 87 I N 0.810 121.240 120.570 -0.233 0.000 2.130 87 I HA -0.518 3.651 4.170 -0.001 0.000 0.241 87 I C 2.138 178.172 176.117 -0.138 0.000 1.023 87 I CA 2.166 63.329 61.300 -0.228 0.000 1.293 87 I CB -0.891 37.139 38.000 0.050 0.000 1.001 87 I HN 0.341 nan 8.210 nan 0.000 0.407 88 N N 0.737 119.406 118.700 -0.051 0.000 2.132 88 N HA -0.255 4.484 4.740 -0.001 0.000 0.191 88 N C 1.720 177.195 175.510 -0.058 0.000 1.015 88 N CA 1.715 54.747 53.050 -0.030 0.000 0.864 88 N CB -0.354 38.129 38.487 -0.008 0.000 1.006 88 N HN 0.511 nan 8.380 nan 0.000 0.430 89 K N 0.302 120.643 120.400 -0.098 0.000 2.167 89 K HA 0.012 4.331 4.320 -0.001 0.000 0.203 89 K C 1.434 177.942 176.600 -0.152 0.000 1.052 89 K CA 0.863 57.096 56.287 -0.091 0.000 0.956 89 K CB -0.028 32.447 32.500 -0.041 0.000 0.735 89 K HN -0.018 nan 8.250 nan 0.000 0.451 90 V N 0.784 120.520 119.914 -0.297 0.000 2.365 90 V HA -0.060 4.059 4.120 -0.001 0.000 0.232 90 V C 0.706 176.639 176.094 -0.268 0.000 1.065 90 V CA 0.601 62.682 62.300 -0.365 0.000 1.054 90 V CB -0.492 30.924 31.823 -0.679 0.000 0.685 90 V HN 0.143 nan 8.190 nan 0.000 0.480 91 Y N 1.323 121.489 120.300 -0.223 0.000 2.496 91 Y HA 0.130 4.679 4.550 -0.001 0.000 0.334 91 Y C 1.533 177.382 175.900 -0.086 0.000 1.080 91 Y CA -0.074 57.953 58.100 -0.121 0.000 1.355 91 Y CB 0.437 38.835 38.460 -0.103 0.000 1.193 91 Y HN 0.038 nan 8.280 nan 0.000 0.523 92 K N 2.636 123.083 120.400 0.078 0.000 2.148 92 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 92 K C 1.368 178.000 176.600 0.054 0.000 1.050 92 K CA 0.930 57.242 56.287 0.041 0.000 0.942 92 K CB -0.308 32.205 32.500 0.022 0.000 0.724 92 K HN 0.872 nan 8.250 nan 0.000 0.446 93 G N 0.980 109.827 108.800 0.078 0.000 3.709 93 G HA2 0.371 4.330 3.960 -0.001 0.000 0.272 93 G HA3 0.371 4.330 3.960 -0.001 0.000 0.272 93 G C 0.502 175.423 174.900 0.035 0.000 1.259 93 G CA 0.215 45.345 45.100 0.050 0.000 1.512 93 G HN 0.369 nan 8.290 nan 0.000 0.625 94 G N 0.277 109.102 108.800 0.042 0.000 2.681 94 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.320 94 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.320 94 G C 0.782 175.695 174.900 0.023 0.000 1.339 94 G CA 0.205 45.334 45.100 0.048 0.000 0.916 94 G HN 0.624 nan 8.290 nan 0.000 0.559 95 F N 1.389 121.281 119.950 -0.097 0.000 2.063 95 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 95 F C 2.553 178.248 175.800 -0.176 0.000 1.105 95 F CA 2.973 60.891 58.000 -0.138 0.000 1.215 95 F CB -0.539 38.417 39.000 -0.073 0.000 0.972 95 F HN 0.546 nan 8.300 nan 0.000 0.483 96 N N -0.033 118.677 118.700 0.018 0.000 2.000 96 N HA -0.272 4.467 4.740 -0.001 0.000 0.198 96 N C 2.096 177.483 175.510 -0.206 0.000 1.057 96 N CA 1.987 54.976 53.050 -0.102 0.000 0.858 96 N CB -1.158 37.333 38.487 0.008 0.000 1.057 96 N HN 0.327 nan 8.380 nan 0.000 0.423 97 S N -0.092 115.535 115.700 -0.123 0.000 2.448 97 S HA -0.192 4.278 4.470 -0.001 0.000 0.247 97 S C 1.659 176.131 174.600 -0.215 0.000 1.033 97 S CA 1.161 59.310 58.200 -0.085 0.000 1.003 97 S CB -0.375 62.837 63.200 0.019 0.000 0.786 97 S HN 0.400 nan 8.310 nan 0.000 0.495 98 L N 0.659 121.541 121.223 -0.568 0.000 2.084 98 L HA 0.007 4.347 4.340 -0.001 0.000 0.202 98 L C 2.232 178.821 176.870 -0.469 0.000 1.074 98 L CA 1.484 55.772 54.840 -0.920 0.000 0.757 98 L CB -0.502 40.842 42.059 -1.192 0.000 0.918 98 L HN 0.262 nan 8.230 nan 0.000 0.444 99 V N 0.617 120.183 119.914 -0.581 0.000 2.324 99 V HA -0.321 3.798 4.120 -0.001 0.000 0.250 99 V C 2.560 178.558 176.094 -0.158 0.000 1.060 99 V CA 1.917 63.937 62.300 -0.467 0.000 1.042 99 V CB -0.999 30.539 31.823 -0.474 0.000 0.650 99 V HN 0.522 nan 8.190 nan 0.000 0.450 100 L N 0.930 122.080 121.223 -0.122 0.000 2.261 100 L HA -0.135 4.205 4.340 -0.001 0.000 0.216 100 L C 1.964 178.865 176.870 0.052 0.000 1.114 100 L CA 1.917 56.743 54.840 -0.022 0.000 0.777 100 L CB -1.059 40.988 42.059 -0.020 0.000 0.910 100 L HN 0.428 nan 8.230 nan 0.000 0.440 101 N N -1.568 117.193 118.700 0.101 0.000 2.373 101 N HA -0.078 4.661 4.740 -0.001 0.000 0.181 101 N C 1.725 177.392 175.510 0.262 0.000 1.082 101 N CA 0.260 53.431 53.050 0.202 0.000 0.885 101 N CB 0.045 38.739 38.487 0.346 0.000 0.977 101 N HN 0.452 nan 8.380 nan 0.000 0.462 102 F N 0.310 120.247 119.950 -0.022 0.000 2.219 102 F HA -0.038 4.489 4.527 -0.001 0.000 0.294 102 F C 2.206 177.997 175.800 -0.014 0.000 1.086 102 F CA 0.488 58.478 58.000 -0.018 0.000 1.330 102 F CB 0.318 39.289 39.000 -0.049 0.000 1.047 102 F HN -0.113 nan 8.300 nan 0.000 0.495 103 V N -0.637 119.383 119.914 0.176 0.000 2.719 103 V HA -0.208 3.912 4.120 -0.001 0.000 0.252 103 V C 1.958 178.082 176.094 0.051 0.000 1.065 103 V CA 1.600 63.953 62.300 0.088 0.000 1.086 103 V CB -0.536 31.324 31.823 0.062 0.000 0.700 103 V HN 0.193 nan 8.190 nan 0.000 0.467 104 E N 0.962 121.196 120.200 0.056 0.000 2.153 104 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 104 E C 1.556 178.166 176.600 0.018 0.000 0.988 104 E CA 1.063 57.485 56.400 0.036 0.000 0.811 104 E CB 0.038 29.766 29.700 0.047 0.000 0.746 104 E HN 0.342 nan 8.360 nan 0.000 0.466 105 K N 0.971 121.375 120.400 0.007 0.000 2.681 105 K HA 0.096 4.415 4.320 -0.001 0.000 0.211 105 K C -0.672 175.904 176.600 -0.039 0.000 1.075 105 K CA -0.064 56.206 56.287 -0.029 0.000 1.141 105 K CB 0.184 32.644 32.500 -0.068 0.000 0.896 105 K HN 0.209 nan 8.250 nan 0.000 0.470 106 E N 1.350 121.544 120.200 -0.010 0.000 1.996 106 E HA -0.235 4.114 4.350 -0.001 0.000 0.187 106 E C 0.152 176.740 176.600 -0.020 0.000 1.346 106 E CA 0.484 56.882 56.400 -0.004 0.000 0.679 106 E CB -0.553 29.145 29.700 -0.004 0.000 1.049 106 E HN 0.243 nan 8.360 nan 0.000 0.315 107 D N 0.277 120.655 120.400 -0.037 0.000 2.325 107 D HA 0.066 4.705 4.640 -0.001 0.000 0.234 107 D C -0.320 175.988 176.300 0.013 0.000 1.122 107 D CA 0.266 54.225 54.000 -0.069 0.000 0.850 107 D CB 0.228 40.883 40.800 -0.243 0.000 0.921 107 D HN 0.268 nan 8.370 nan 0.000 0.513 108 L N 0.785 122.030 121.223 0.037 0.000 2.356 108 L HA 0.342 4.681 4.340 -0.001 0.000 0.277 108 L C -0.001 176.888 176.870 0.031 0.000 0.996 108 L CA -0.830 54.041 54.840 0.053 0.000 0.822 108 L CB 1.986 44.087 42.059 0.071 0.000 1.256 108 L HN -0.084 nan 8.230 nan 0.000 0.413 109 S N 0.956 116.673 115.700 0.028 0.000 2.541 109 S HA 0.193 4.663 4.470 -0.001 0.000 0.283 109 S C 0.534 175.146 174.600 0.020 0.000 1.196 109 S CA -0.686 57.526 58.200 0.019 0.000 1.062 109 S CB 2.034 65.243 63.200 0.015 0.000 1.009 109 S HN 0.655 nan 8.310 nan 0.000 0.502 110 Q N 1.233 121.043 119.800 0.016 0.000 2.217 110 Q HA -0.204 4.136 4.340 -0.001 0.000 0.209 110 Q C 1.043 177.052 176.000 0.014 0.000 0.988 110 Q CA 2.186 57.998 55.803 0.014 0.000 0.878 110 Q CB -0.431 28.314 28.738 0.011 0.000 0.909 110 Q HN 0.849 nan 8.270 nan 0.000 0.424 111 D N -0.546 119.863 120.400 0.014 0.000 2.144 111 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 111 D C 1.392 177.702 176.300 0.017 0.000 0.978 111 D CA 1.186 55.194 54.000 0.014 0.000 0.833 111 D CB 0.103 40.910 40.800 0.012 0.000 0.961 111 D HN 0.509 nan 8.370 nan 0.000 0.470 112 E N -0.092 120.121 120.200 0.021 0.000 2.060 112 E HA 0.037 4.387 4.350 -0.001 0.000 0.189 112 E C 2.318 178.934 176.600 0.026 0.000 0.974 112 E CA 0.098 56.514 56.400 0.027 0.000 0.808 112 E CB 0.146 29.867 29.700 0.036 0.000 0.768 112 E HN 0.225 nan 8.360 nan 0.000 0.453 113 I N 1.590 122.176 120.570 0.027 0.000 2.399 113 I HA -0.284 3.885 4.170 -0.001 0.000 0.254 113 I C 2.490 178.617 176.117 0.018 0.000 1.146 113 I CA 1.047 62.361 61.300 0.024 0.000 1.412 113 I CB -0.140 37.874 38.000 0.023 0.000 1.076 113 I HN 0.131 nan 8.210 nan 0.000 0.432 114 E N 1.445 121.654 120.200 0.016 0.000 2.015 114 E HA -0.279 4.071 4.350 -0.001 0.000 0.191 114 E C 2.006 178.613 176.600 0.012 0.000 0.991 114 E CA 1.686 58.093 56.400 0.013 0.000 0.802 114 E CB -0.197 29.510 29.700 0.011 0.000 0.759 114 E HN 0.384 nan 8.360 nan 0.000 0.447 115 E N -0.034 120.175 120.200 0.014 0.000 2.114 115 E HA -0.240 4.110 4.350 -0.001 0.000 0.199 115 E C 2.131 178.738 176.600 0.013 0.000 1.008 115 E CA 1.612 58.020 56.400 0.013 0.000 0.810 115 E CB -0.241 29.468 29.700 0.015 0.000 0.739 115 E HN 0.331 nan 8.360 nan 0.000 0.456 116 L N 0.004 121.236 121.223 0.015 0.000 1.990 116 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 116 L C 2.858 179.736 176.870 0.014 0.000 1.072 116 L CA 1.639 56.488 54.840 0.016 0.000 0.755 116 L CB -0.743 41.325 42.059 0.016 0.000 0.889 116 L HN 0.145 nan 8.230 nan 0.000 0.432 117 R N 0.349 120.856 120.500 0.012 0.000 2.094 117 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 117 R C 1.777 178.081 176.300 0.006 0.000 1.137 117 R CA 1.675 57.781 56.100 0.009 0.000 0.943 117 R CB -0.502 29.802 30.300 0.008 0.000 0.850 117 R HN 0.462 nan 8.270 nan 0.000 0.433 118 N N 0.469 119.172 118.700 0.005 0.000 2.627 118 N HA -0.068 4.671 4.740 -0.001 0.000 0.196 118 N C 0.926 176.436 175.510 0.001 0.000 1.268 118 N CA 0.643 53.694 53.050 0.003 0.000 0.904 118 N CB 0.288 38.777 38.487 0.003 0.000 1.016 118 N HN 0.255 nan 8.380 nan 0.000 0.448 119 I N -0.273 120.299 120.570 0.003 0.000 4.139 119 I HA 0.082 4.251 4.170 -0.001 0.000 0.320 119 I C 1.297 177.412 176.117 -0.002 0.000 1.290 119 I CA 0.416 61.717 61.300 0.001 0.000 1.253 119 I CB 0.148 38.153 38.000 0.008 0.000 1.122 119 I HN 0.009 nan 8.210 nan 0.000 0.421 120 L N 1.173 122.397 121.223 0.002 0.000 2.653 120 L HA 0.160 4.499 4.340 -0.001 0.000 0.232 120 L C -0.063 176.803 176.870 -0.006 0.000 1.169 120 L CA 0.185 55.025 54.840 -0.000 0.000 0.951 120 L CB -0.608 41.457 42.059 0.010 0.000 1.181 120 L HN 0.207 nan 8.230 nan 0.000 0.460 121 N N 0.000 118.695 118.700 -0.008 0.000 1.763 121 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 121 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 121 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667