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 2h0j_1_B DATA FIRST_RESID 9 DATA SEQUENCE GKLTTHILDL TCGKPAANVK IGLKRLGESI XKEVYTNNDG RVDVPLLAGE DATA SEQUENCE ELXSGEYVXE FHAGDYFASK NXNAADQPFL TIVTVRFQLA DPDAHYHIPL DATA SEQUENCE LLSPFGYQVY RGS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.913 174.900 0.021 0.000 0.946 9 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 10 K N -0.581 119.904 120.400 0.142 0.000 2.536 10 K HA 0.809 5.129 4.320 0.000 0.000 0.269 10 K C -1.941 174.808 176.600 0.247 0.000 0.965 10 K CA -1.106 55.308 56.287 0.211 0.000 0.860 10 K CB 2.650 35.296 32.500 0.242 0.000 1.423 10 K HN 0.685 nan 8.250 nan 0.000 0.438 11 L N 1.445 122.768 121.223 0.166 0.000 2.333 11 L HA 0.587 4.927 4.340 0.000 0.000 0.280 11 L C -1.187 175.755 176.870 0.120 0.000 1.004 11 L CA 0.381 55.314 54.840 0.156 0.000 0.820 11 L CB 2.025 44.119 42.059 0.058 0.000 1.247 11 L HN 0.965 nan 8.230 nan 0.000 0.416 12 T N 0.288 114.933 114.554 0.153 0.000 2.883 12 T HA 0.758 5.108 4.350 0.000 0.000 0.296 12 T C -0.353 174.412 174.700 0.108 0.000 1.117 12 T CA -0.638 61.566 62.100 0.173 0.000 1.006 12 T CB 1.841 70.873 68.868 0.273 0.000 1.191 12 T HN 0.647 nan 8.240 nan 0.000 0.508 13 T N -0.597 114.012 114.554 0.092 0.000 2.804 13 T HA 0.595 4.945 4.350 0.000 0.000 0.290 13 T C -2.091 172.670 174.700 0.102 0.000 1.099 13 T CA -0.500 61.570 62.100 -0.049 0.000 1.011 13 T CB 1.545 70.433 68.868 0.033 0.000 1.291 13 T HN 0.958 nan 8.240 nan 0.000 0.523 14 H N 1.209 120.219 119.070 -0.101 0.000 3.184 14 H HA 0.348 4.904 4.556 0.000 0.000 0.317 14 H C -1.743 173.519 175.328 -0.110 0.000 1.065 14 H CA -0.378 55.657 56.048 -0.021 0.000 1.462 14 H CB 0.462 30.273 29.762 0.082 0.000 2.037 14 H HN 0.544 nan 8.280 nan 0.000 0.431 15 I N 6.033 126.456 120.570 -0.244 0.000 2.339 15 I HA 0.153 4.323 4.170 0.000 0.000 0.290 15 I C -0.399 175.619 176.117 -0.166 0.000 0.994 15 I CA -0.919 60.253 61.300 -0.214 0.000 1.191 15 I CB 1.645 39.469 38.000 -0.293 0.000 1.343 15 I HN 0.248 nan 8.210 nan 0.000 0.458 16 L N 6.727 127.937 121.223 -0.021 0.000 2.296 16 L HA 0.460 4.800 4.340 0.000 0.000 0.286 16 L C -0.383 176.487 176.870 0.000 0.000 1.023 16 L CA -0.096 54.775 54.840 0.051 0.000 0.812 16 L CB 1.290 43.441 42.059 0.154 0.000 1.223 16 L HN 0.430 nan 8.230 nan 0.000 0.421 17 D N 4.041 124.454 120.400 0.022 0.000 2.336 17 D HA 0.065 4.705 4.640 0.000 0.000 0.249 17 D C 0.948 177.338 176.300 0.150 0.000 1.213 17 D CA -0.028 54.034 54.000 0.102 0.000 0.870 17 D CB 1.055 41.981 40.800 0.210 0.000 1.076 17 D HN 0.605 nan 8.370 nan 0.000 0.483 18 L N 3.455 124.775 121.223 0.161 0.000 2.056 18 L HA -0.162 4.178 4.340 0.000 0.000 0.207 18 L C 2.698 179.644 176.870 0.125 0.000 1.078 18 L CA 1.747 56.664 54.840 0.129 0.000 0.749 18 L CB -0.883 41.247 42.059 0.118 0.000 0.901 18 L HN 0.611 nan 8.230 nan 0.000 0.433 19 T N -3.049 111.594 114.554 0.148 0.000 2.721 19 T HA -0.275 4.075 4.350 0.000 0.000 0.268 19 T C 1.426 176.194 174.700 0.113 0.000 1.038 19 T CA 1.494 63.664 62.100 0.117 0.000 1.145 19 T CB -1.158 67.779 68.868 0.115 0.000 0.858 19 T HN 0.565 nan 8.240 nan 0.000 0.459 20 C N 0.141 119.521 119.300 0.133 0.000 3.098 20 C HA 0.830 5.290 4.460 0.000 0.000 0.265 20 C C 1.764 176.811 174.990 0.096 0.000 1.572 20 C CA -0.966 58.116 59.018 0.106 0.000 1.788 20 C CB -0.926 26.880 27.740 0.110 0.000 2.982 20 C HN 0.840 nan 8.230 nan 0.000 0.532 21 G N 2.042 110.900 108.800 0.096 0.000 2.379 21 G HA2 -0.250 3.711 3.960 0.000 0.000 0.297 21 G HA3 -0.250 3.711 3.960 0.000 0.000 0.297 21 G C -0.131 174.822 174.900 0.087 0.000 1.004 21 G CA 0.910 46.061 45.100 0.085 0.000 0.921 21 G HN 0.798 nan 8.290 nan 0.000 0.511 22 K N -0.495 119.966 120.400 0.100 0.000 2.350 22 K HA 0.524 4.845 4.320 0.000 0.000 0.241 22 K C -2.822 173.833 176.600 0.092 0.000 0.994 22 K CA -2.451 53.893 56.287 0.095 0.000 0.839 22 K CB 2.021 34.578 32.500 0.095 0.000 1.244 22 K HN -0.129 nan 8.250 nan 0.000 0.443 23 P HA 0.009 nan 4.420 nan 0.000 0.271 23 P C -1.218 176.080 177.300 -0.003 0.000 1.216 23 P CA -0.081 63.026 63.100 0.012 0.000 0.771 23 P CB 0.672 32.363 31.700 -0.015 0.000 0.864 24 A N 3.415 126.176 122.820 -0.099 0.000 2.444 24 A HA 0.490 4.810 4.320 0.000 0.000 0.273 24 A C 0.373 177.943 177.584 -0.024 0.000 1.136 24 A CA -0.021 51.925 52.037 -0.153 0.000 0.799 24 A CB -0.549 18.128 19.000 -0.539 0.000 1.081 24 A HN 0.538 nan 8.150 nan 0.000 0.509 25 A N 3.926 126.865 122.820 0.198 0.000 2.292 25 A HA 0.627 4.947 4.320 0.000 0.000 0.319 25 A C 0.614 178.333 177.584 0.225 0.000 1.206 25 A CA -0.619 51.509 52.037 0.151 0.000 0.835 25 A CB 0.075 19.139 19.000 0.107 0.000 1.164 25 A HN 1.059 nan 8.150 nan 0.000 0.505 26 N N 0.513 119.309 118.700 0.160 0.000 2.771 26 N HA -0.121 4.619 4.740 0.000 0.000 0.249 26 N C -0.719 174.954 175.510 0.272 0.000 1.069 26 N CA 0.875 54.049 53.050 0.207 0.000 0.688 26 N CB -0.839 37.732 38.487 0.140 0.000 0.928 26 N HN 0.491 nan 8.380 nan 0.000 0.551 27 V N 0.982 121.002 119.914 0.177 0.000 2.394 27 V HA 0.226 4.347 4.120 0.000 0.000 0.282 27 V C 0.865 176.955 176.094 -0.007 0.000 1.031 27 V CA -0.653 61.699 62.300 0.085 0.000 0.881 27 V CB 1.996 33.784 31.823 -0.058 0.000 0.982 27 V HN 0.120 nan 8.190 nan 0.000 0.451 28 K N 5.285 125.605 120.400 -0.134 0.000 2.316 28 K HA 0.466 4.786 4.320 0.000 0.000 0.289 28 K C -0.891 175.542 176.600 -0.278 0.000 1.070 28 K CA -0.245 55.747 56.287 -0.491 0.000 0.928 28 K CB 0.333 32.387 32.500 -0.743 0.000 1.039 28 K HN 0.638 nan 8.250 nan 0.000 0.480 29 I N 3.978 124.342 120.570 -0.343 0.000 2.354 29 I HA 0.244 4.414 4.170 0.000 0.000 0.286 29 I C 0.521 176.454 176.117 -0.307 0.000 1.007 29 I CA -0.819 60.252 61.300 -0.382 0.000 1.167 29 I CB 1.799 39.560 38.000 -0.399 0.000 1.320 29 I HN 0.671 nan 8.210 nan 0.000 0.458 30 G N 6.433 115.086 108.800 -0.245 0.000 2.356 30 G HA2 0.599 4.559 3.960 0.000 0.000 0.298 30 G HA3 0.599 4.559 3.960 0.000 0.000 0.298 30 G C -1.280 173.523 174.900 -0.160 0.000 1.145 30 G CA -0.296 44.713 45.100 -0.152 0.000 0.850 30 G HN 0.389 nan 8.290 nan 0.000 0.487 31 L N 1.459 122.620 121.223 -0.104 0.000 2.381 31 L HA 0.936 5.276 4.340 0.000 0.000 0.268 31 L C -0.845 176.015 176.870 -0.016 0.000 0.997 31 L CA -0.880 53.921 54.840 -0.066 0.000 0.818 31 L CB 2.146 44.162 42.059 -0.072 0.000 1.310 31 L HN 0.800 nan 8.230 nan 0.000 0.416 32 K N 2.193 122.609 120.400 0.026 0.000 2.639 32 K HA 0.526 4.846 4.320 0.000 0.000 0.279 32 K C -1.472 175.186 176.600 0.097 0.000 0.976 32 K CA -0.782 55.538 56.287 0.056 0.000 0.861 32 K CB 0.735 33.236 32.500 0.002 0.000 1.436 32 K HN 0.462 nan 8.250 nan 0.000 0.400 33 R N 1.169 121.704 120.500 0.058 0.000 2.491 33 R HA 0.242 4.582 4.340 0.000 0.000 0.283 33 R C -0.096 176.100 176.300 -0.174 0.000 1.072 33 R CA -0.852 55.134 56.100 -0.189 0.000 1.048 33 R CB 0.176 30.303 30.300 -0.288 0.000 0.983 33 R HN 0.642 nan 8.270 nan 0.000 0.450 34 L N 2.828 123.913 121.223 -0.231 0.000 2.693 34 L HA -0.147 4.193 4.340 0.000 0.000 0.292 34 L C 1.253 178.050 176.870 -0.120 0.000 1.243 34 L CA 2.358 57.104 54.840 -0.156 0.000 0.903 34 L CB 0.049 42.008 42.059 -0.166 0.000 1.160 34 L HN 0.946 nan 8.230 nan 0.000 0.496 35 G N 2.658 111.409 108.800 -0.082 0.000 4.890 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.221 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.221 35 G C 0.413 175.280 174.900 -0.056 0.000 1.472 35 G CA 0.151 45.212 45.100 -0.066 0.000 0.962 35 G HN 0.757 nan 8.290 nan 0.000 0.671 36 E N 1.678 121.841 120.200 -0.062 0.000 2.492 36 E HA 0.368 4.718 4.350 0.000 0.000 0.266 36 E C 0.930 177.509 176.600 -0.035 0.000 1.187 36 E CA 0.679 57.051 56.400 -0.046 0.000 1.036 36 E CB 0.275 29.947 29.700 -0.047 0.000 0.994 36 E HN 0.749 nan 8.360 nan 0.000 0.468 37 S N 0.219 115.904 115.700 -0.025 0.000 2.687 37 S HA 0.361 4.831 4.470 0.000 0.000 0.283 37 S C 0.355 174.945 174.600 -0.015 0.000 1.170 37 S CA -0.932 57.256 58.200 -0.020 0.000 1.008 37 S CB 0.676 63.866 63.200 -0.017 0.000 1.026 37 S HN 0.322 nan 8.310 nan 0.000 0.541 41 E N 3.143 123.310 120.200 -0.054 0.000 2.244 41 E HA 0.454 4.804 4.350 0.000 0.000 0.260 41 E C -1.307 175.242 176.600 -0.086 0.000 0.884 41 E CA -0.858 55.477 56.400 -0.108 0.000 0.777 41 E CB 1.891 31.529 29.700 -0.103 0.000 1.197 41 E HN 0.453 nan 8.360 nan 0.000 0.416 42 V N 0.856 120.683 119.914 -0.144 0.000 3.141 42 V HA 0.679 4.800 4.120 0.000 0.000 0.312 42 V C -1.539 174.486 176.094 -0.114 0.000 1.157 42 V CA -0.720 61.569 62.300 -0.018 0.000 1.041 42 V CB 1.416 33.246 31.823 0.012 0.000 1.071 42 V HN 0.534 nan 8.190 nan 0.000 0.441 43 Y N 0.013 120.285 120.300 -0.047 0.000 2.446 43 Y HA 0.706 5.256 4.550 0.000 0.000 0.345 43 Y C 0.840 176.727 175.900 -0.022 0.000 0.984 43 Y CA -0.383 57.695 58.100 -0.036 0.000 1.058 43 Y CB 1.938 40.377 38.460 -0.034 0.000 1.220 43 Y HN 0.956 nan 8.280 nan 0.000 0.455 44 T N -0.458 114.178 114.554 0.138 0.000 2.919 44 T HA 0.295 4.645 4.350 0.000 0.000 0.302 44 T C 0.184 174.919 174.700 0.060 0.000 1.031 44 T CA -0.888 61.250 62.100 0.062 0.000 1.127 44 T CB 0.304 69.177 68.868 0.009 0.000 0.952 44 T HN 0.709 nan 8.240 nan 0.000 0.540 45 N N 2.510 121.224 118.700 0.024 0.000 2.328 45 N HA 0.155 4.895 4.740 0.000 0.000 0.277 45 N C 0.891 176.405 175.510 0.007 0.000 1.286 45 N CA -0.772 52.287 53.050 0.015 0.000 0.949 45 N CB 0.025 38.516 38.487 0.006 0.000 1.136 45 N HN 0.526 nan 8.380 nan 0.000 0.550 46 N N -1.315 117.390 118.700 0.008 0.000 2.453 46 N HA -0.131 4.609 4.740 0.000 0.000 0.183 46 N C -0.045 175.465 175.510 -0.000 0.000 1.041 46 N CA 0.849 53.906 53.050 0.013 0.000 0.900 46 N CB -0.319 38.177 38.487 0.015 0.000 0.961 46 N HN 0.662 nan 8.380 nan 0.000 0.443 47 D N -0.239 120.151 120.400 -0.016 0.000 2.319 47 D HA 0.111 4.751 4.640 0.000 0.000 0.230 47 D C 0.847 177.066 176.300 -0.135 0.000 1.094 47 D CA 0.117 54.103 54.000 -0.024 0.000 0.856 47 D CB -0.328 40.474 40.800 0.004 0.000 0.915 47 D HN 0.265 nan 8.370 nan 0.000 0.517 48 G N 0.833 109.537 108.800 -0.160 0.000 2.179 48 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 48 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 48 G C 0.475 175.148 174.900 -0.378 0.000 1.010 48 G CA 0.617 45.529 45.100 -0.313 0.000 0.736 48 G HN 0.439 nan 8.290 nan 0.000 0.513 49 R N -2.063 118.330 120.500 -0.179 0.000 3.150 49 R HA 0.782 5.122 4.340 0.000 0.000 0.236 49 R C -0.846 175.448 176.300 -0.010 0.000 1.469 49 R CA -0.798 55.257 56.100 -0.074 0.000 1.045 49 R CB 1.468 31.766 30.300 -0.003 0.000 1.481 49 R HN 0.189 nan 8.270 nan 0.000 0.506 50 V N 1.798 121.726 119.914 0.023 0.000 2.419 50 V HA 0.084 4.204 4.120 0.000 0.000 0.287 50 V C 0.169 176.281 176.094 0.030 0.000 1.017 50 V CA -0.562 61.755 62.300 0.029 0.000 0.844 50 V CB 1.324 33.165 31.823 0.030 0.000 1.011 50 V HN 0.727 nan 8.190 nan 0.000 0.429 51 D N 2.469 122.882 120.400 0.023 0.000 2.205 51 D HA -0.151 4.489 4.640 0.000 0.000 0.190 51 D C 0.909 177.221 176.300 0.020 0.000 1.002 51 D CA 1.635 55.646 54.000 0.018 0.000 0.848 51 D CB 0.177 40.984 40.800 0.013 0.000 0.975 51 D HN 0.397 nan 8.370 nan 0.000 0.449 52 V N 3.480 123.406 119.914 0.020 0.000 2.455 52 V HA 0.114 4.234 4.120 0.000 0.000 0.273 52 V C -1.913 174.196 176.094 0.025 0.000 1.045 52 V CA -1.302 61.010 62.300 0.020 0.000 0.976 52 V CB 0.757 32.591 31.823 0.017 0.000 0.993 52 V HN 0.002 nan 8.190 nan 0.000 0.475 53 P HA -0.014 nan 4.420 nan 0.000 0.268 53 P C 1.009 178.324 177.300 0.024 0.000 1.189 53 P CA 0.265 63.389 63.100 0.039 0.000 0.771 53 P CB 0.565 32.297 31.700 0.052 0.000 0.822 54 L N 0.755 121.989 121.223 0.018 0.000 2.056 54 L HA -0.019 4.321 4.340 0.000 0.000 0.207 54 L C 0.893 177.748 176.870 -0.026 0.000 1.078 54 L CA 1.364 56.197 54.840 -0.012 0.000 0.749 54 L CB -0.255 41.788 42.059 -0.027 0.000 0.901 54 L HN 0.316 nan 8.230 nan 0.000 0.433 55 L N -2.022 119.192 121.223 -0.014 0.000 2.465 55 L HA 0.761 5.101 4.340 0.000 0.000 0.257 55 L C -0.943 175.944 176.870 0.028 0.000 0.988 55 L CA -0.595 54.233 54.840 -0.020 0.000 0.827 55 L CB 2.197 44.198 42.059 -0.097 0.000 1.397 55 L HN -0.108 nan 8.230 nan 0.000 0.410 56 A N 0.319 123.160 122.820 0.034 0.000 2.536 56 A HA 0.797 5.117 4.320 0.000 0.000 0.293 56 A C 0.196 177.808 177.584 0.046 0.000 1.119 56 A CA 0.076 52.146 52.037 0.056 0.000 0.654 56 A CB 0.552 19.589 19.000 0.061 0.000 1.291 56 A HN 1.172 nan 8.150 nan 0.000 0.439 57 G N 0.192 109.020 108.800 0.047 0.000 2.700 57 G HA2 -0.377 3.583 3.960 0.000 0.000 0.350 57 G HA3 -0.377 3.583 3.960 0.000 0.000 0.350 57 G C 0.862 175.782 174.900 0.034 0.000 1.250 57 G CA 1.571 46.692 45.100 0.035 0.000 0.978 57 G HN 1.033 nan 8.290 nan 0.000 0.551 58 E N 0.200 120.418 120.200 0.031 0.000 2.158 58 E HA 0.015 4.365 4.350 0.000 0.000 0.191 58 E C 2.363 178.987 176.600 0.040 0.000 0.982 58 E CA 0.665 57.084 56.400 0.032 0.000 0.823 58 E CB -0.061 29.654 29.700 0.025 0.000 0.766 58 E HN 0.667 nan 8.360 nan 0.000 0.468 59 E N 0.660 120.883 120.200 0.037 0.000 2.267 59 E HA -0.155 4.195 4.350 0.000 0.000 0.197 59 E C 0.830 177.463 176.600 0.055 0.000 0.998 59 E CA 0.292 56.716 56.400 0.040 0.000 0.830 59 E CB 0.158 29.875 29.700 0.028 0.000 0.751 59 E HN 0.138 nan 8.360 nan 0.000 0.491 63 G N 3.032 111.790 108.800 -0.071 0.000 2.337 63 G HA2 0.319 4.279 3.960 0.000 0.000 0.298 63 G HA3 0.319 4.279 3.960 0.000 0.000 0.298 63 G C -2.038 172.652 174.900 -0.349 0.000 1.335 63 G CA -0.817 44.141 45.100 -0.236 0.000 0.875 63 G HN 0.682 nan 8.290 nan 0.000 0.579 64 E N -0.260 119.697 120.200 -0.405 0.000 2.283 64 E HA 0.548 4.898 4.350 0.000 0.000 0.278 64 E C -1.056 175.170 176.600 -0.624 0.000 1.027 64 E CA -0.011 56.153 56.400 -0.393 0.000 0.843 64 E CB 1.250 30.802 29.700 -0.247 0.000 1.062 64 E HN 0.410 nan 8.360 nan 0.000 0.401 65 Y N 0.289 120.229 120.300 -0.600 0.000 2.665 65 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 65 Y C -0.007 175.491 175.900 -0.669 0.000 1.085 65 Y CA -0.834 56.888 58.100 -0.630 0.000 1.096 65 Y CB 1.596 39.600 38.460 -0.760 0.000 1.301 65 Y HN 0.210 nan 8.280 nan 0.000 0.493 69 F N 1.849 121.717 119.950 -0.137 0.000 2.411 69 F HA 0.270 4.797 4.527 0.000 0.000 0.352 69 F C 0.914 176.631 175.800 -0.139 0.000 1.123 69 F CA -0.526 57.398 58.000 -0.126 0.000 1.044 69 F CB 0.998 39.876 39.000 -0.204 0.000 1.135 69 F HN 0.459 nan 8.300 nan 0.000 0.461 70 H N 3.967 123.020 119.070 -0.028 0.000 2.768 70 H HA 0.195 4.752 4.556 0.000 0.000 0.228 70 H C 1.224 176.538 175.328 -0.024 0.000 1.812 70 H CA 0.118 56.144 56.048 -0.038 0.000 1.273 70 H CB 0.319 30.040 29.762 -0.068 0.000 1.631 70 H HN 0.889 nan 8.280 nan 0.000 0.526 71 A N 1.336 124.171 122.820 0.024 0.000 1.917 71 A HA -0.184 4.136 4.320 0.000 0.000 0.219 71 A C 2.676 180.294 177.584 0.056 0.000 1.182 71 A CA 1.605 53.589 52.037 -0.089 0.000 0.633 71 A CB -0.932 18.046 19.000 -0.036 0.000 0.819 71 A HN 0.630 nan 8.150 nan 0.000 0.448 72 G N -0.471 108.400 108.800 0.119 0.000 2.503 72 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 72 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 72 G C 1.212 176.200 174.900 0.147 0.000 1.131 72 G CA 1.396 46.588 45.100 0.154 0.000 0.756 72 G HN 0.513 nan 8.290 nan 0.000 0.572 73 D N -0.959 119.520 120.400 0.132 0.000 2.110 73 D HA -0.052 4.588 4.640 0.000 0.000 0.202 73 D C 1.934 178.284 176.300 0.083 0.000 0.975 73 D CA 0.628 54.693 54.000 0.109 0.000 0.839 73 D CB -0.426 40.441 40.800 0.112 0.000 0.996 73 D HN 0.347 nan 8.370 nan 0.000 0.464 74 Y N 1.263 121.518 120.300 -0.075 0.000 2.014 74 Y HA -0.350 4.200 4.550 0.000 0.000 0.272 74 Y C 2.193 178.030 175.900 -0.106 0.000 1.164 74 Y CA 1.845 59.848 58.100 -0.162 0.000 1.114 74 Y CB -0.648 37.590 38.460 -0.370 0.000 0.961 74 Y HN -0.170 nan 8.280 nan 0.000 0.489 75 F N 0.198 120.266 119.950 0.196 0.000 2.126 75 F HA -0.197 4.330 4.527 0.000 0.000 0.299 75 F C 2.657 178.435 175.800 -0.037 0.000 1.096 75 F CA 1.211 59.242 58.000 0.052 0.000 1.255 75 F CB -1.532 37.525 39.000 0.095 0.000 0.997 75 F HN 0.220 nan 8.300 nan 0.000 0.479 76 A N -0.043 122.878 122.820 0.167 0.000 1.902 76 A HA -0.195 4.125 4.320 0.000 0.000 0.217 76 A C 2.404 180.002 177.584 0.023 0.000 1.181 76 A CA 2.036 54.126 52.037 0.088 0.000 0.623 76 A CB -1.261 17.787 19.000 0.080 0.000 0.818 76 A HN 0.409 nan 8.150 nan 0.000 0.443 77 S N -0.379 115.307 115.700 -0.024 0.000 2.419 77 S HA -0.131 4.339 4.470 0.000 0.000 0.235 77 S C 1.458 176.002 174.600 -0.093 0.000 1.019 77 S CA 1.611 59.772 58.200 -0.066 0.000 0.982 77 S CB -0.279 62.857 63.200 -0.107 0.000 0.789 77 S HN 0.582 nan 8.310 nan 0.000 0.490 78 K N 1.159 121.490 120.400 -0.115 0.000 2.399 78 K HA 0.209 4.529 4.320 0.000 0.000 0.204 78 K C -0.319 176.277 176.600 -0.008 0.000 1.023 78 K CA -0.253 55.981 56.287 -0.090 0.000 1.127 78 K CB 0.014 32.419 32.500 -0.158 0.000 0.856 78 K HN 0.402 nan 8.250 nan 0.000 0.514 82 A N 0.381 123.226 122.820 0.042 0.000 3.408 82 A HA -0.063 4.257 4.320 0.000 0.000 0.269 82 A C 0.605 178.254 177.584 0.108 0.000 1.124 82 A CA 2.204 54.304 52.037 0.104 0.000 0.999 82 A CB -1.698 17.441 19.000 0.231 0.000 1.067 82 A HN 1.189 nan 8.150 nan 0.000 0.815 83 A N -1.897 120.978 122.820 0.091 0.000 2.604 83 A HA 0.602 4.923 4.320 0.000 0.000 0.295 83 A C 0.191 177.820 177.584 0.075 0.000 1.067 83 A CA 0.257 52.348 52.037 0.090 0.000 0.683 83 A CB 0.532 19.604 19.000 0.120 0.000 1.281 83 A HN 0.165 nan 8.150 nan 0.000 0.407 84 D N 0.209 120.647 120.400 0.064 0.000 2.277 84 D HA -0.040 4.600 4.640 0.000 0.000 0.208 84 D C 0.376 176.711 176.300 0.058 0.000 0.962 84 D CA 1.251 55.284 54.000 0.055 0.000 0.865 84 D CB 0.477 41.304 40.800 0.045 0.000 0.939 84 D HN 0.587 nan 8.370 nan 0.000 0.510 85 Q N 0.983 120.823 119.800 0.068 0.000 2.815 85 Q HA 0.212 4.553 4.340 0.000 0.000 0.329 85 Q C -2.558 173.499 176.000 0.095 0.000 1.037 85 Q CA -1.794 54.050 55.803 0.068 0.000 1.002 85 Q CB 1.277 30.053 28.738 0.064 0.000 1.274 85 Q HN -0.112 nan 8.270 nan 0.000 0.452 86 P HA -0.117 nan 4.420 nan 0.000 0.255 86 P C 0.158 177.548 177.300 0.149 0.000 1.173 86 P CA 0.222 63.396 63.100 0.123 0.000 0.780 86 P CB 0.005 31.767 31.700 0.104 0.000 0.758 87 F N 4.596 124.586 119.950 0.066 0.000 2.167 87 F HA -0.181 4.346 4.527 0.000 0.000 0.301 87 F C 0.258 176.105 175.800 0.078 0.000 1.066 87 F CA 1.502 59.551 58.000 0.082 0.000 1.285 87 F CB -0.012 39.062 39.000 0.123 0.000 1.032 87 F HN 0.170 nan 8.300 nan 0.000 0.495 88 L N -0.018 121.252 121.223 0.079 0.000 2.354 88 L HA 0.405 4.745 4.340 0.000 0.000 0.269 88 L C 0.598 177.489 176.870 0.036 0.000 1.005 88 L CA 0.462 55.295 54.840 -0.012 0.000 0.819 88 L CB 1.881 44.073 42.059 0.222 0.000 1.311 88 L HN 0.285 nan 8.230 nan 0.000 0.423 89 T N -0.394 114.148 114.554 -0.020 0.000 3.444 89 T HA 0.383 4.733 4.350 0.000 0.000 0.171 89 T C 0.090 174.746 174.700 -0.073 0.000 0.918 89 T CA -0.206 61.885 62.100 -0.015 0.000 0.974 89 T CB 0.002 68.844 68.868 -0.043 0.000 1.239 89 T HN 0.109 nan 8.240 nan 0.000 0.300 90 I N 3.903 124.387 120.570 -0.143 0.000 2.291 90 I HA 0.453 4.623 4.170 0.000 0.000 0.290 90 I C -0.401 175.625 176.117 -0.151 0.000 1.050 90 I CA -0.824 60.341 61.300 -0.224 0.000 1.245 90 I CB 0.977 38.796 38.000 -0.300 0.000 1.405 90 I HN 0.248 nan 8.210 nan 0.000 0.478 91 V N 6.887 126.722 119.914 -0.132 0.000 2.405 91 V HA 0.171 4.291 4.120 0.000 0.000 0.264 91 V C 0.684 176.741 176.094 -0.062 0.000 1.048 91 V CA -0.308 61.870 62.300 -0.203 0.000 0.966 91 V CB 0.826 32.373 31.823 -0.460 0.000 1.015 91 V HN 0.806 nan 8.190 nan 0.000 0.477 92 T N 2.906 117.439 114.554 -0.035 0.000 2.795 92 T HA 0.693 5.043 4.350 0.000 0.000 0.282 92 T C -0.517 174.255 174.700 0.118 0.000 0.980 92 T CA -0.712 61.408 62.100 0.034 0.000 1.012 92 T CB 1.623 70.499 68.868 0.013 0.000 0.936 92 T HN 0.252 nan 8.240 nan 0.000 0.457 93 V N 3.506 123.531 119.914 0.184 0.000 2.409 93 V HA 0.495 4.615 4.120 0.000 0.000 0.290 93 V C 0.192 176.521 176.094 0.392 0.000 1.017 93 V CA -0.977 61.483 62.300 0.267 0.000 0.841 93 V CB 1.212 33.192 31.823 0.261 0.000 1.003 93 V HN 0.937 nan 8.190 nan 0.000 0.426 94 R N 5.192 125.878 120.500 0.309 0.000 2.312 94 R HA 0.748 5.089 4.340 0.000 0.000 0.311 94 R C -1.367 175.146 176.300 0.355 0.000 1.004 94 R CA -0.247 55.993 56.100 0.234 0.000 0.902 94 R CB 1.087 31.440 30.300 0.088 0.000 1.073 94 R HN 0.647 nan 8.270 nan 0.000 0.457 95 F N 0.146 120.127 119.950 0.050 0.000 2.686 95 F HA 0.329 4.856 4.527 0.000 0.000 0.311 95 F C -1.493 174.328 175.800 0.035 0.000 1.128 95 F CA -1.239 56.784 58.000 0.038 0.000 0.946 95 F CB 1.400 40.416 39.000 0.027 0.000 1.336 95 F HN 0.455 nan 8.300 nan 0.000 0.457 96 Q N 2.191 122.037 119.800 0.076 0.000 2.331 96 Q HA 0.605 4.946 4.340 0.000 0.000 0.267 96 Q C -1.872 174.130 176.000 0.003 0.000 1.006 96 Q CA -0.687 55.101 55.803 -0.024 0.000 0.818 96 Q CB 1.699 30.427 28.738 -0.017 0.000 1.276 96 Q HN 0.894 nan 8.270 nan 0.000 0.450 97 L N 4.272 125.466 121.223 -0.049 0.000 2.268 97 L HA 0.380 4.720 4.340 0.000 0.000 0.289 97 L C 0.750 177.601 176.870 -0.033 0.000 1.064 97 L CA -0.383 54.316 54.840 -0.234 0.000 0.824 97 L CB 0.902 42.807 42.059 -0.256 0.000 1.202 97 L HN 0.903 nan 8.230 nan 0.000 0.433 98 A N 3.182 126.052 122.820 0.083 0.000 1.824 98 A HA -0.129 4.191 4.320 0.000 0.000 0.215 98 A C 0.762 178.451 177.584 0.176 0.000 1.244 98 A CA 0.704 52.823 52.037 0.136 0.000 0.604 98 A CB -0.258 18.836 19.000 0.157 0.000 0.900 98 A HN 0.711 nan 8.150 nan 0.000 0.455 99 D N -0.088 120.475 120.400 0.272 0.000 2.346 99 D HA 0.298 4.938 4.640 0.000 0.000 0.260 99 D C -2.062 174.385 176.300 0.244 0.000 1.252 99 D CA -1.814 52.305 54.000 0.198 0.000 0.895 99 D CB 1.001 41.874 40.800 0.122 0.000 1.097 99 D HN -0.004 nan 8.370 nan 0.000 0.489 100 P HA 0.018 nan 4.420 nan 0.000 0.230 100 P C -0.418 176.931 177.300 0.082 0.000 1.158 100 P CA 0.675 63.852 63.100 0.128 0.000 0.769 100 P CB 0.344 32.094 31.700 0.082 0.000 0.807 101 D N -1.031 119.393 120.400 0.040 0.000 2.772 101 D HA 0.345 4.985 4.640 0.000 0.000 0.272 101 D C 0.356 176.571 176.300 -0.141 0.000 1.314 101 D CA 0.002 53.975 54.000 -0.044 0.000 0.835 101 D CB 0.678 41.459 40.800 -0.031 0.000 1.080 101 D HN 0.062 nan 8.370 nan 0.000 0.482 102 A N 0.137 122.869 122.820 -0.146 0.000 2.389 102 A HA 0.625 4.945 4.320 0.000 0.000 0.293 102 A C -0.692 176.624 177.584 -0.446 0.000 1.186 102 A CA -0.590 51.249 52.037 -0.330 0.000 0.828 102 A CB 1.424 20.190 19.000 -0.391 0.000 1.369 102 A HN 0.139 nan 8.150 nan 0.000 0.446 103 H N -0.130 118.773 119.070 -0.278 0.000 2.539 103 H HA 0.423 4.979 4.556 0.000 0.000 0.332 103 H C -1.777 173.397 175.328 -0.256 0.000 1.031 103 H CA 0.145 56.103 56.048 -0.150 0.000 1.206 103 H CB 0.854 30.570 29.762 -0.077 0.000 1.446 103 H HN 0.526 nan 8.280 nan 0.000 0.496 104 Y N 2.078 122.480 120.300 0.170 0.000 2.345 104 Y HA 0.150 4.700 4.550 0.000 0.000 0.331 104 Y C 0.319 176.283 175.900 0.106 0.000 0.959 104 Y CA -0.694 57.474 58.100 0.113 0.000 1.204 104 Y CB 0.855 39.365 38.460 0.083 0.000 1.135 104 Y HN 0.607 nan 8.280 nan 0.000 0.477 105 H N 4.033 123.164 119.070 0.100 0.000 2.504 105 H HA 0.580 5.136 4.556 0.000 0.000 0.322 105 H C -1.195 174.094 175.328 -0.065 0.000 1.055 105 H CA -0.894 55.163 56.048 0.015 0.000 1.231 105 H CB 0.655 30.410 29.762 -0.012 0.000 1.417 105 H HN 0.654 nan 8.280 nan 0.000 0.472 106 I N 8.578 128.829 120.570 -0.532 0.000 2.428 106 I HA 0.265 4.435 4.170 0.000 0.000 0.279 106 I C -2.427 173.306 176.117 -0.641 0.000 1.040 106 I CA -2.056 58.919 61.300 -0.540 0.000 1.171 106 I CB 1.514 39.254 38.000 -0.434 0.000 1.312 106 I HN 0.490 nan 8.210 nan 0.000 0.470 107 P HA 0.176 nan 4.420 nan 0.000 0.275 107 P C -0.910 176.142 177.300 -0.412 0.000 1.228 107 P CA -0.281 62.486 63.100 -0.555 0.000 0.786 107 P CB 0.973 32.306 31.700 -0.612 0.000 0.927 108 L N 4.047 125.117 121.223 -0.256 0.000 2.406 108 L HA 0.354 4.694 4.340 0.000 0.000 0.270 108 L C -1.339 175.449 176.870 -0.138 0.000 0.982 108 L CA -0.741 53.941 54.840 -0.264 0.000 0.843 108 L CB 0.923 42.626 42.059 -0.594 0.000 1.225 108 L HN 0.205 nan 8.230 nan 0.000 0.412 109 L N 5.849 127.066 121.223 -0.011 0.000 2.283 109 L HA 0.309 4.649 4.340 0.000 0.000 0.287 109 L C -0.235 176.670 176.870 0.058 0.000 1.073 109 L CA -0.237 54.631 54.840 0.047 0.000 0.822 109 L CB 1.368 43.487 42.059 0.101 0.000 1.186 109 L HN 0.496 nan 8.230 nan 0.000 0.436 110 L N 4.209 125.447 121.223 0.025 0.000 2.334 110 L HA 0.660 5.000 4.340 0.000 0.000 0.276 110 L C -0.126 176.902 176.870 0.263 0.000 1.014 110 L CA 0.177 55.072 54.840 0.091 0.000 0.815 110 L CB 1.956 43.944 42.059 -0.119 0.000 1.268 110 L HN 0.640 nan 8.230 nan 0.000 0.428 111 S N 3.975 119.864 115.700 0.314 0.000 2.556 111 S HA 0.637 5.107 4.470 0.000 0.000 0.271 111 S C -2.490 172.034 174.600 -0.127 0.000 1.135 111 S CA -0.989 57.283 58.200 0.120 0.000 0.858 111 S CB 1.894 65.141 63.200 0.079 0.000 1.114 111 S HN 0.485 nan 8.310 nan 0.000 0.468 112 P HA 0.040 nan 4.420 nan 0.000 0.221 112 P C 0.235 177.088 177.300 -0.744 0.000 1.145 112 P CA 1.163 63.624 63.100 -1.066 0.000 0.795 112 P CB -0.065 30.640 31.700 -1.658 0.000 0.775 113 F N -2.054 117.871 119.950 -0.043 0.000 2.678 113 F HA 0.502 5.029 4.527 0.000 0.000 0.305 113 F C 1.435 177.207 175.800 -0.047 0.000 1.090 113 F CA 0.060 57.992 58.000 -0.112 0.000 1.272 113 F CB 0.114 38.999 39.000 -0.192 0.000 1.060 113 F HN -0.146 nan 8.300 nan 0.000 0.576 114 G N -0.487 108.457 108.800 0.240 0.000 2.315 114 G HA2 0.436 4.396 3.960 0.000 0.000 0.294 114 G HA3 0.436 4.396 3.960 0.000 0.000 0.294 114 G C -2.152 172.943 174.900 0.325 0.000 1.300 114 G CA -0.489 44.756 45.100 0.242 0.000 0.843 114 G HN 0.095 nan 8.290 nan 0.000 0.527 115 Y N -2.467 117.894 120.300 0.101 0.000 2.741 115 Y HA 0.817 5.367 4.550 0.000 0.000 0.339 115 Y C -0.994 174.934 175.900 0.046 0.000 1.226 115 Y CA -0.989 57.144 58.100 0.055 0.000 1.072 115 Y CB 1.402 39.875 38.460 0.022 0.000 1.331 115 Y HN 0.890 nan 8.280 nan 0.000 0.453 116 Q N 1.892 121.801 119.800 0.182 0.000 2.271 116 Q HA 0.738 5.078 4.340 0.000 0.000 0.268 116 Q C -2.150 173.963 176.000 0.189 0.000 1.021 116 Q CA -0.997 54.881 55.803 0.126 0.000 0.802 116 Q CB 3.037 31.835 28.738 0.099 0.000 1.282 116 Q HN 1.064 nan 8.270 nan 0.000 0.431 117 V N 0.959 120.986 119.914 0.189 0.000 2.914 117 V HA 0.890 5.010 4.120 0.000 0.000 0.314 117 V C -1.105 175.103 176.094 0.191 0.000 1.084 117 V CA -0.798 61.559 62.300 0.094 0.000 0.963 117 V CB 1.204 33.053 31.823 0.044 0.000 1.025 117 V HN 0.927 nan 8.190 nan 0.000 0.432 118 Y N -0.254 120.021 120.300 -0.041 0.000 2.702 118 Y HA 0.697 5.247 4.550 0.000 0.000 0.336 118 Y C -0.763 175.114 175.900 -0.039 0.000 1.203 118 Y CA -1.398 56.687 58.100 -0.024 0.000 1.072 118 Y CB 1.424 39.878 38.460 -0.009 0.000 1.327 118 Y HN 0.879 nan 8.280 nan 0.000 0.456 119 R N 1.471 122.045 120.500 0.123 0.000 2.390 119 R HA 0.561 4.901 4.340 0.000 0.000 0.291 119 R C 0.235 176.616 176.300 0.134 0.000 1.070 119 R CA -0.074 56.062 56.100 0.062 0.000 1.014 119 R CB 0.720 31.113 30.300 0.156 0.000 1.007 119 R HN 1.111 nan 8.270 nan 0.000 0.466 120 G N 2.467 111.288 108.800 0.036 0.000 2.365 120 G HA2 0.107 4.067 3.960 0.000 0.000 0.249 120 G HA3 0.107 4.067 3.960 0.000 0.000 0.249 120 G C -0.078 174.912 174.900 0.150 0.000 1.288 120 G CA -0.389 44.791 45.100 0.133 0.000 0.887 120 G HN 0.768 nan 8.290 nan 0.000 0.524 121 S N 0.000 115.796 115.700 0.160 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.260 58.200 0.100 0.000 1.107 121 S CB 0.000 63.253 63.200 0.089 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517