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 3i1n_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N -0.730 119.838 120.570 -0.002 0.000 4.881 2 I HA 0.309 4.479 4.170 -0.000 0.000 0.319 2 I C -0.097 176.018 176.117 -0.004 0.000 1.205 2 I CA 0.163 61.462 61.300 -0.003 0.000 1.368 2 I CB 0.300 38.298 38.000 -0.003 0.000 1.484 2 I HN 0.369 nan 8.210 nan 0.000 0.486 3 R N 2.071 122.568 120.500 -0.005 0.000 2.575 3 R HA 0.540 4.879 4.340 -0.000 0.000 0.293 3 R C -0.656 175.641 176.300 -0.006 0.000 0.983 3 R CA -0.592 55.505 56.100 -0.006 0.000 0.887 3 R CB 2.254 32.549 30.300 -0.009 0.000 1.184 3 R HN -0.112 nan 8.270 nan 0.000 0.445 4 E N 2.186 122.383 120.200 -0.005 0.000 2.398 4 E HA -0.051 4.299 4.350 -0.000 0.000 0.263 4 E C 0.599 177.196 176.600 -0.005 0.000 1.046 4 E CA 0.230 56.627 56.400 -0.004 0.000 0.908 4 E CB 1.066 30.765 29.700 -0.002 0.000 0.963 4 E HN 0.758 nan 8.360 nan 0.000 0.431 5 E N 3.432 123.630 120.200 -0.003 0.000 2.114 5 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 5 E C 1.648 178.245 176.600 -0.005 0.000 1.008 5 E CA 1.641 58.039 56.400 -0.004 0.000 0.810 5 E CB 0.168 29.869 29.700 0.001 0.000 0.739 5 E HN 0.420 nan 8.360 nan 0.000 0.456 6 R N -0.048 120.451 120.500 -0.003 0.000 2.168 6 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 6 R C 2.565 178.862 176.300 -0.006 0.000 1.123 6 R CA 1.950 58.048 56.100 -0.003 0.000 0.928 6 R CB -0.918 29.381 30.300 -0.002 0.000 0.873 6 R HN 0.240 nan 8.270 nan 0.000 0.434 7 L N 1.381 122.600 121.223 -0.007 0.000 2.353 7 L HA -0.031 4.309 4.340 -0.000 0.000 0.220 7 L C 1.232 178.092 176.870 -0.016 0.000 1.133 7 L CA 1.419 56.253 54.840 -0.010 0.000 0.798 7 L CB -0.162 41.892 42.059 -0.009 0.000 0.922 7 L HN 0.180 nan 8.230 nan 0.000 0.445 8 L N 1.485 122.697 121.223 -0.018 0.000 2.933 8 L HA -0.039 4.301 4.340 -0.000 0.000 0.258 8 L C 0.872 177.722 176.870 -0.034 0.000 1.253 8 L CA 0.427 55.249 54.840 -0.030 0.000 1.096 8 L CB -1.149 40.892 42.059 -0.031 0.000 1.432 8 L HN 0.528 nan 8.230 nan 0.000 0.418 9 K N -0.402 119.983 120.400 -0.024 0.000 3.101 9 K HA 0.186 4.506 4.320 -0.000 0.000 0.229 9 K C 0.824 177.409 176.600 -0.024 0.000 1.232 9 K CA -0.123 56.151 56.287 -0.022 0.000 1.210 9 K CB 0.300 32.795 32.500 -0.009 0.000 1.284 9 K HN 0.149 nan 8.250 nan 0.000 0.448 10 V N -2.693 117.197 119.914 -0.039 0.000 3.621 10 V HA 0.232 4.352 4.120 -0.000 0.000 0.263 10 V C 0.612 176.679 176.094 -0.045 0.000 1.272 10 V CA -0.307 61.973 62.300 -0.034 0.000 1.080 10 V CB -0.244 31.558 31.823 -0.034 0.000 0.816 10 V HN 0.337 nan 8.190 nan 0.000 0.451 11 L N 2.231 123.406 121.223 -0.080 0.000 2.385 11 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 11 L C 1.589 178.435 176.870 -0.041 0.000 1.125 11 L CA -0.002 54.776 54.840 -0.103 0.000 0.890 11 L CB 0.610 42.521 42.059 -0.246 0.000 1.251 11 L HN 0.289 nan 8.230 nan 0.000 0.445 12 R N 2.550 123.045 120.500 -0.008 0.000 2.048 12 R HA 0.292 4.632 4.340 -0.000 0.000 0.224 12 R C 0.340 176.654 176.300 0.023 0.000 1.163 12 R CA 0.777 56.881 56.100 0.008 0.000 0.956 12 R CB 0.317 30.623 30.300 0.009 0.000 0.849 12 R HN 0.643 nan 8.270 nan 0.000 0.435 13 A N 1.137 123.977 122.820 0.033 0.000 2.589 13 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 13 A C -2.700 174.932 177.584 0.079 0.000 1.062 13 A CA -1.347 50.718 52.037 0.046 0.000 0.686 13 A CB 1.984 20.984 19.000 -0.001 0.000 1.282 13 A HN -0.058 nan 8.150 nan 0.000 0.404 14 P HA 0.170 nan 4.420 nan 0.000 0.272 14 P C -0.708 176.671 177.300 0.131 0.000 1.230 14 P CA 0.327 63.501 63.100 0.123 0.000 0.788 14 P CB 0.674 32.430 31.700 0.094 0.000 0.949 15 H N 0.518 119.602 119.070 0.023 0.000 2.505 15 H HA 0.261 4.816 4.556 -0.000 0.000 0.260 15 H C -0.487 174.851 175.328 0.017 0.000 1.232 15 H CA -0.464 55.590 56.048 0.011 0.000 0.991 15 H CB -1.116 28.678 29.762 0.054 0.000 1.729 15 H HN -0.092 nan 8.280 nan 0.000 0.561 16 V N 2.388 122.273 119.914 -0.048 0.000 2.456 16 V HA 0.084 4.204 4.120 -0.000 0.000 0.247 16 V C -0.271 175.727 176.094 -0.159 0.000 1.056 16 V CA 0.810 63.069 62.300 -0.069 0.000 1.203 16 V CB -1.279 30.520 31.823 -0.040 0.000 1.185 16 V HN 0.702 nan 8.190 nan 0.000 0.477 17 S N 2.912 118.497 115.700 -0.191 0.000 2.582 17 S HA 0.497 4.967 4.470 -0.000 0.000 0.296 17 S C -0.866 173.657 174.600 -0.128 0.000 1.118 17 S CA -0.995 57.054 58.200 -0.251 0.000 0.947 17 S CB 1.499 64.341 63.200 -0.597 0.000 1.131 17 S HN 0.765 nan 8.310 nan 0.000 0.453 18 E N 1.678 121.846 120.200 -0.053 0.000 7.681 18 E HA -0.158 4.192 4.350 -0.000 0.000 0.461 18 E C 0.505 177.125 176.600 0.033 0.000 0.454 18 E CA 0.858 57.263 56.400 0.009 0.000 0.808 18 E CB -0.190 29.540 29.700 0.050 0.000 0.972 18 E HN 0.819 nan 8.360 nan 0.000 0.263 19 K N 2.636 123.057 120.400 0.035 0.000 2.144 19 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 19 K C 1.899 178.540 176.600 0.068 0.000 1.047 19 K CA 1.952 58.264 56.287 0.042 0.000 0.927 19 K CB -0.372 32.149 32.500 0.035 0.000 0.716 19 K HN 0.506 nan 8.250 nan 0.000 0.454 20 A N 1.745 124.619 122.820 0.089 0.000 1.870 20 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 20 A C 2.457 180.141 177.584 0.166 0.000 1.224 20 A CA 2.777 54.893 52.037 0.132 0.000 0.650 20 A CB -1.378 17.725 19.000 0.172 0.000 0.836 20 A HN 0.455 nan 8.150 nan 0.000 0.454 21 S N -1.082 114.721 115.700 0.172 0.000 2.353 21 S HA -0.197 4.272 4.470 -0.000 0.000 0.222 21 S C 2.200 176.877 174.600 0.127 0.000 1.035 21 S CA 2.838 61.144 58.200 0.178 0.000 1.025 21 S CB -0.928 62.358 63.200 0.143 0.000 0.902 21 S HN 0.911 nan 8.310 nan 0.000 0.440 22 T N -0.506 114.097 114.554 0.083 0.000 2.942 22 T HA 0.282 4.632 4.350 -0.000 0.000 0.265 22 T C 1.972 176.706 174.700 0.057 0.000 1.062 22 T CA 1.135 63.271 62.100 0.059 0.000 1.139 22 T CB -0.814 68.075 68.868 0.035 0.000 0.883 22 T HN 0.465 nan 8.240 nan 0.000 0.468 23 A N 1.859 124.714 122.820 0.059 0.000 1.858 23 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 23 A C 2.191 179.808 177.584 0.055 0.000 1.190 23 A CA 1.781 53.847 52.037 0.048 0.000 0.617 23 A CB -0.854 18.172 19.000 0.044 0.000 0.827 23 A HN 0.490 nan 8.150 nan 0.000 0.443 24 M N -0.275 119.373 119.600 0.080 0.000 2.747 24 M HA 0.047 4.527 4.480 -0.000 0.000 0.221 24 M C 1.063 177.419 176.300 0.094 0.000 1.107 24 M CA 1.217 56.567 55.300 0.083 0.000 1.031 24 M CB -0.333 32.337 32.600 0.117 0.000 1.727 24 M HN 0.548 nan 8.290 nan 0.000 0.517 25 E N -0.429 119.817 120.200 0.077 0.000 2.354 25 E HA 0.104 4.454 4.350 -0.000 0.000 0.203 25 E C 0.108 176.735 176.600 0.046 0.000 0.841 25 E CA 0.582 57.023 56.400 0.068 0.000 1.046 25 E CB 0.321 30.062 29.700 0.068 0.000 1.040 25 E HN 0.050 nan 8.360 nan 0.000 0.504 26 K N 1.190 121.612 120.400 0.038 0.000 2.715 26 K HA 0.211 4.531 4.320 -0.000 0.000 0.248 26 K C -0.540 176.075 176.600 0.025 0.000 1.276 26 K CA 0.219 56.523 56.287 0.027 0.000 1.209 26 K CB -0.463 32.050 32.500 0.022 0.000 1.509 26 K HN 0.073 nan 8.250 nan 0.000 0.261 27 S N 1.601 117.318 115.700 0.027 0.000 4.583 27 S HA -0.032 4.438 4.470 -0.000 0.000 0.052 27 S C -0.791 173.826 174.600 0.028 0.000 0.861 27 S CA -0.045 58.169 58.200 0.023 0.000 0.874 27 S CB -1.580 61.631 63.200 0.018 0.000 0.568 27 S HN 0.826 nan 8.310 nan 0.000 0.786 28 N N 0.173 118.892 118.700 0.031 0.000 6.631 28 N HA -0.167 4.573 4.740 -0.000 0.000 0.405 28 N C -0.181 175.364 175.510 0.059 0.000 0.935 28 N CA 1.810 54.883 53.050 0.039 0.000 1.347 28 N CB -1.969 36.536 38.487 0.030 0.000 0.808 28 N HN 2.053 nan 8.380 nan 0.000 0.362 29 T N -1.991 112.605 114.554 0.070 0.000 0.541 29 T HA -0.177 4.172 4.350 -0.000 0.000 0.774 29 T C -0.363 174.415 174.700 0.130 0.000 0.992 29 T CA 0.643 62.806 62.100 0.105 0.000 4.077 29 T CB -0.603 68.339 68.868 0.123 0.000 2.303 29 T HN 1.738 nan 8.240 nan 0.000 0.398 30 I N 4.268 124.928 120.570 0.150 0.000 2.607 30 I HA 0.760 4.930 4.170 -0.000 0.000 0.290 30 I C -0.823 175.378 176.117 0.140 0.000 1.129 30 I CA -0.999 60.386 61.300 0.142 0.000 1.042 30 I CB 1.840 39.923 38.000 0.138 0.000 1.242 30 I HN 0.854 nan 8.210 nan 0.000 0.421 31 V N 8.690 128.670 119.914 0.111 0.000 2.604 31 V HA 0.794 4.914 4.120 -0.000 0.000 0.305 31 V C -1.312 174.814 176.094 0.053 0.000 1.043 31 V CA -0.372 61.925 62.300 -0.006 0.000 0.888 31 V CB 1.750 33.461 31.823 -0.187 0.000 0.995 31 V HN 0.765 nan 8.190 nan 0.000 0.429 32 L N 2.949 124.185 121.223 0.021 0.000 2.611 32 L HA 0.570 4.910 4.340 -0.000 0.000 0.260 32 L C -0.712 176.212 176.870 0.090 0.000 0.924 32 L CA -1.042 53.854 54.840 0.093 0.000 0.901 32 L CB 1.809 43.934 42.059 0.110 0.000 1.369 32 L HN 0.761 nan 8.230 nan 0.000 0.415 33 K N 2.866 123.355 120.400 0.149 0.000 2.466 33 K HA 0.327 4.647 4.320 -0.000 0.000 0.278 33 K C -0.612 176.059 176.600 0.118 0.000 1.048 33 K CA 0.061 56.483 56.287 0.225 0.000 1.088 33 K CB 0.597 33.127 32.500 0.051 0.000 0.884 33 K HN 0.664 nan 8.250 nan 0.000 0.478 34 V N 2.081 122.065 119.914 0.116 0.000 2.462 34 V HA 0.637 4.757 4.120 -0.000 0.000 0.288 34 V C 0.275 176.397 176.094 0.047 0.000 1.020 34 V CA -0.167 62.161 62.300 0.046 0.000 0.857 34 V CB 0.257 32.084 31.823 0.005 0.000 1.013 34 V HN 1.161 nan 8.190 nan 0.000 0.431 35 A N 4.098 126.941 122.820 0.038 0.000 5.668 35 A HA -0.203 4.117 4.320 -0.000 0.000 0.317 35 A C 1.327 178.942 177.584 0.052 0.000 1.826 35 A CA 1.915 53.972 52.037 0.033 0.000 0.735 35 A CB -1.327 17.680 19.000 0.011 0.000 1.336 35 A HN 1.306 nan 8.150 nan 0.000 0.396 36 K N -1.902 118.517 120.400 0.030 0.000 2.570 36 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 36 K C 0.294 176.899 176.600 0.007 0.000 1.730 36 K CA 0.973 57.276 56.287 0.027 0.000 1.034 36 K CB 0.159 32.681 32.500 0.036 0.000 1.471 36 K HN 0.671 nan 8.250 nan 0.000 0.608 37 D N 0.655 121.058 120.400 0.004 0.000 2.845 37 D HA 0.213 4.852 4.640 -0.000 0.000 0.272 37 D C 1.057 177.353 176.300 -0.007 0.000 1.275 37 D CA 0.975 54.973 54.000 -0.003 0.000 1.029 37 D CB -0.485 40.313 40.800 -0.002 0.000 1.131 37 D HN 0.152 nan 8.370 nan 0.000 0.423 38 A N -0.206 122.609 122.820 -0.008 0.000 6.182 38 A HA -0.206 4.114 4.320 -0.000 0.000 0.285 38 A C 0.734 178.310 177.584 -0.013 0.000 1.979 38 A CA 1.971 54.000 52.037 -0.013 0.000 0.740 38 A CB -1.368 17.623 19.000 -0.014 0.000 1.172 38 A HN 0.390 nan 8.150 nan 0.000 0.388 39 T N -1.320 113.226 114.554 -0.014 0.000 4.326 39 T HA 0.270 4.620 4.350 -0.000 0.000 0.311 39 T C 0.655 175.349 174.700 -0.010 0.000 0.899 39 T CA 0.983 63.076 62.100 -0.012 0.000 0.760 39 T CB -0.388 68.474 68.868 -0.011 0.000 1.075 39 T HN 1.211 nan 8.240 nan 0.000 0.708 40 K N 0.927 121.321 120.400 -0.011 0.000 10.392 40 K HA -0.359 3.961 4.320 -0.000 0.000 0.519 40 K C 1.919 178.514 176.600 -0.009 0.000 0.376 40 K CA 1.941 58.224 56.287 -0.007 0.000 1.951 40 K CB -1.789 30.710 32.500 -0.002 0.000 0.744 40 K HN 0.340 nan 8.250 nan 0.000 1.160 41 A N 0.781 123.596 122.820 -0.008 0.000 1.859 41 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 41 A C 1.951 179.527 177.584 -0.014 0.000 1.198 41 A CA 2.535 54.567 52.037 -0.009 0.000 0.629 41 A CB -0.685 18.311 19.000 -0.007 0.000 0.830 41 A HN 0.587 nan 8.150 nan 0.000 0.446 42 E N -0.582 119.609 120.200 -0.016 0.000 2.033 42 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 42 E C 1.906 178.487 176.600 -0.032 0.000 1.011 42 E CA 1.675 58.062 56.400 -0.022 0.000 0.815 42 E CB -0.290 29.398 29.700 -0.019 0.000 0.755 42 E HN 0.709 nan 8.360 nan 0.000 0.451 43 I N -0.091 120.460 120.570 -0.032 0.000 2.850 43 I HA -0.217 3.952 4.170 -0.000 0.000 0.266 43 I C 2.086 178.173 176.117 -0.050 0.000 1.257 43 I CA 1.172 62.445 61.300 -0.046 0.000 1.465 43 I CB -0.027 37.951 38.000 -0.037 0.000 1.091 43 I HN 0.057 nan 8.210 nan 0.000 0.467 44 K N 1.346 121.727 120.400 -0.032 0.000 2.005 44 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 44 K C 2.251 178.832 176.600 -0.032 0.000 1.044 44 K CA 1.210 57.482 56.287 -0.024 0.000 0.942 44 K CB -0.228 32.267 32.500 -0.009 0.000 0.727 44 K HN 0.395 nan 8.250 nan 0.000 0.439 45 A N 1.593 124.395 122.820 -0.029 0.000 1.884 45 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 45 A C 2.369 179.925 177.584 -0.047 0.000 1.197 45 A CA 2.484 54.505 52.037 -0.027 0.000 0.637 45 A CB -1.226 17.761 19.000 -0.022 0.000 0.827 45 A HN 0.544 nan 8.150 nan 0.000 0.450 46 A N -0.549 122.227 122.820 -0.073 0.000 1.870 46 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 46 A C 2.183 179.663 177.584 -0.173 0.000 1.224 46 A CA 2.705 54.669 52.037 -0.121 0.000 0.650 46 A CB -1.436 17.473 19.000 -0.152 0.000 0.836 46 A HN 0.805 nan 8.150 nan 0.000 0.454 47 V N 0.162 119.959 119.914 -0.195 0.000 2.688 47 V HA -0.275 3.844 4.120 -0.000 0.000 0.256 47 V C 2.558 178.636 176.094 -0.028 0.000 1.084 47 V CA 1.958 64.140 62.300 -0.196 0.000 1.103 47 V CB -1.015 30.745 31.823 -0.105 0.000 0.688 47 V HN 0.546 nan 8.190 nan 0.000 0.480 48 Q N 0.424 120.213 119.800 -0.018 0.000 1.946 48 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 48 Q C 2.325 178.347 176.000 0.037 0.000 0.979 48 Q CA 1.172 56.987 55.803 0.020 0.000 0.834 48 Q CB -0.379 28.364 28.738 0.008 0.000 0.899 48 Q HN 0.561 nan 8.270 nan 0.000 0.431 49 K N 1.046 121.457 120.400 0.018 0.000 1.968 49 K HA -0.072 4.248 4.320 -0.000 0.000 0.222 49 K C 1.396 178.036 176.600 0.066 0.000 1.043 49 K CA 0.426 56.732 56.287 0.031 0.000 0.991 49 K CB -1.358 31.150 32.500 0.013 0.000 0.744 49 K HN 0.063 nan 8.250 nan 0.000 0.445 50 L N 0.779 122.039 121.223 0.061 0.000 2.516 50 L HA -0.087 4.253 4.340 -0.000 0.000 0.288 50 L C 0.869 177.936 176.870 0.329 0.000 1.246 50 L CA 0.780 55.719 54.840 0.165 0.000 0.844 50 L CB -0.572 41.542 42.059 0.091 0.000 1.106 50 L HN 0.289 nan 8.230 nan 0.000 0.509 51 F N -1.455 118.500 119.950 0.009 0.000 2.558 51 F HA -0.336 4.191 4.527 -0.000 0.000 0.554 51 F C 1.432 177.239 175.800 0.011 0.000 0.517 51 F CA 1.155 59.161 58.000 0.011 0.000 1.084 51 F CB -1.584 37.424 39.000 0.014 0.000 1.821 51 F HN 0.939 nan 8.300 nan 0.000 0.262 52 E N -0.672 119.643 120.200 0.192 0.000 2.360 52 E HA -0.145 4.204 4.350 -0.000 0.000 0.238 52 E C -0.384 176.267 176.600 0.086 0.000 1.186 52 E CA 0.678 57.140 56.400 0.103 0.000 0.719 52 E CB -2.214 27.526 29.700 0.067 0.000 1.236 52 E HN 0.850 nan 8.360 nan 0.000 0.386 53 V N -4.187 115.789 119.914 0.103 0.000 3.182 53 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 53 V C 1.203 177.334 176.094 0.061 0.000 1.221 53 V CA -0.441 61.906 62.300 0.079 0.000 1.060 53 V CB 1.746 33.627 31.823 0.097 0.000 1.164 53 V HN 0.099 nan 8.190 nan 0.000 0.466 54 E N -0.532 119.699 120.200 0.051 0.000 2.079 54 E HA 0.235 4.584 4.350 -0.000 0.000 0.191 54 E C -0.289 176.332 176.600 0.035 0.000 0.961 54 E CA 1.364 57.787 56.400 0.038 0.000 0.823 54 E CB 0.848 30.566 29.700 0.030 0.000 0.789 54 E HN 0.751 nan 8.360 nan 0.000 0.459 55 V N 2.517 122.456 119.914 0.040 0.000 3.434 55 V HA -0.193 3.927 4.120 -0.000 0.000 0.459 55 V C 0.902 177.013 176.094 0.028 0.000 0.681 55 V CA 0.999 63.321 62.300 0.037 0.000 1.967 55 V CB -0.958 30.884 31.823 0.031 0.000 2.417 55 V HN 0.425 nan 8.190 nan 0.000 0.495 56 E N 3.188 123.405 120.200 0.029 0.000 2.028 56 E HA 0.168 4.518 4.350 -0.000 0.000 0.191 56 E C 0.716 177.327 176.600 0.019 0.000 0.988 56 E CA 1.767 58.180 56.400 0.022 0.000 0.799 56 E CB 0.655 30.367 29.700 0.021 0.000 0.755 56 E HN 1.158 nan 8.360 nan 0.000 0.447 57 V N -0.225 119.704 119.914 0.024 0.000 3.022 57 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 57 V C -1.887 174.226 176.094 0.032 0.000 1.584 57 V CA -0.664 61.648 62.300 0.021 0.000 0.974 57 V CB 1.674 33.506 31.823 0.015 0.000 1.219 57 V HN -0.007 nan 8.190 nan 0.000 0.450 58 V N 5.698 125.630 119.914 0.030 0.000 2.459 58 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 58 V C -0.568 175.554 176.094 0.047 0.000 1.029 58 V CA -0.295 62.032 62.300 0.045 0.000 0.874 58 V CB 1.889 33.730 31.823 0.032 0.000 0.985 58 V HN 1.013 nan 8.190 nan 0.000 0.438 59 N N 3.613 122.361 118.700 0.081 0.000 2.399 59 N HA 0.679 5.419 4.740 -0.000 0.000 0.295 59 N C -0.411 175.155 175.510 0.093 0.000 1.048 59 N CA -0.285 52.810 53.050 0.076 0.000 0.886 59 N CB 1.971 40.501 38.487 0.072 0.000 1.185 59 N HN 0.916 nan 8.380 nan 0.000 0.487 60 T N -1.174 113.405 114.554 0.043 0.000 2.912 60 T HA 0.839 5.189 4.350 -0.000 0.000 0.288 60 T C -0.455 174.237 174.700 -0.013 0.000 1.030 60 T CA -0.818 61.287 62.100 0.007 0.000 1.020 60 T CB 1.041 69.897 68.868 -0.019 0.000 1.056 60 T HN 0.361 nan 8.240 nan 0.000 0.480 61 L N -0.710 120.472 121.223 -0.069 0.000 2.479 61 L HA 0.925 5.265 4.340 -0.000 0.000 0.255 61 L C -1.477 175.271 176.870 -0.204 0.000 1.026 61 L CA -1.281 53.497 54.840 -0.103 0.000 0.842 61 L CB 1.358 43.374 42.059 -0.071 0.000 1.444 61 L HN 0.508 nan 8.230 nan 0.000 0.409 62 V N 1.481 121.275 119.914 -0.201 0.000 2.459 62 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 62 V C -0.226 175.662 176.094 -0.342 0.000 1.029 62 V CA -0.649 61.491 62.300 -0.267 0.000 0.874 62 V CB 1.779 33.506 31.823 -0.160 0.000 0.985 62 V HN 0.626 nan 8.190 nan 0.000 0.438 63 V N 5.042 124.609 119.914 -0.579 0.000 2.406 63 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 63 V C 0.199 176.140 176.094 -0.256 0.000 1.043 63 V CA -0.864 61.100 62.300 -0.560 0.000 0.915 63 V CB 1.334 32.444 31.823 -1.189 0.000 0.988 63 V HN 0.736 nan 8.190 nan 0.000 0.466 64 K N 3.365 123.698 120.400 -0.112 0.000 2.249 64 K HA 0.520 4.839 4.320 -0.000 0.000 0.280 64 K C 0.492 177.124 176.600 0.053 0.000 1.033 64 K CA 0.147 56.423 56.287 -0.019 0.000 0.946 64 K CB 1.147 33.638 32.500 -0.015 0.000 1.005 64 K HN 0.867 nan 8.250 nan 0.000 0.469 65 G N 2.876 111.731 108.800 0.090 0.000 2.370 65 G HA2 0.154 4.114 3.960 -0.000 0.000 0.272 65 G HA3 0.154 4.114 3.960 -0.000 0.000 0.272 65 G C -0.609 174.341 174.900 0.083 0.000 1.208 65 G CA -0.597 44.577 45.100 0.124 0.000 0.856 65 G HN 0.462 nan 8.290 nan 0.000 0.500 66 K N 0.232 120.683 120.400 0.084 0.000 2.355 66 K HA 0.282 4.601 4.320 -0.000 0.000 0.270 66 K C 0.427 177.058 176.600 0.051 0.000 1.003 66 K CA -0.289 56.035 56.287 0.061 0.000 0.957 66 K CB 1.597 34.132 32.500 0.059 0.000 0.939 66 K HN 0.390 nan 8.250 nan 0.000 0.482 67 V N 0.458 120.398 119.914 0.044 0.000 2.881 67 V HA 0.567 4.687 4.120 -0.000 0.000 0.316 67 V C -0.071 176.047 176.094 0.040 0.000 1.070 67 V CA -0.277 62.050 62.300 0.045 0.000 0.976 67 V CB 1.654 33.504 31.823 0.045 0.000 1.038 67 V HN 1.036 nan 8.190 nan 0.000 0.446 68 K N 1.544 121.971 120.400 0.045 0.000 2.828 68 K HA 0.236 4.556 4.320 -0.000 0.000 0.299 68 K C 0.953 177.576 176.600 0.039 0.000 2.714 68 K CA -0.575 55.732 56.287 0.033 0.000 1.435 68 K CB -0.507 32.001 32.500 0.013 0.000 3.131 68 K HN 0.514 nan 8.250 nan 0.000 0.496 69 R N 1.474 121.965 120.500 -0.016 0.000 2.122 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.316 69 R C 0.211 176.501 176.300 -0.017 0.000 0.421 69 R CA 2.162 58.207 56.100 -0.092 0.000 2.035 69 R CB -1.520 28.611 30.300 -0.281 0.000 0.480 69 R HN 0.711 nan 8.270 nan 0.000 0.728 70 H N -4.127 114.947 119.070 0.006 0.000 1.456 70 H HA -0.262 4.294 4.556 -0.000 0.000 0.094 70 H C 1.231 176.562 175.328 0.005 0.000 2.462 70 H CA 1.365 57.416 56.048 0.005 0.000 1.897 70 H CB -1.158 28.607 29.762 0.005 0.000 2.253 70 H HN 0.710 nan 8.280 nan 0.000 0.959 71 G N -2.187 106.713 108.800 0.166 0.000 2.639 71 G HA2 0.018 3.978 3.960 -0.000 0.000 0.201 71 G HA3 0.018 3.978 3.960 -0.000 0.000 0.201 71 G C 0.881 175.818 174.900 0.061 0.000 1.260 71 G CA 0.457 45.606 45.100 0.081 0.000 0.749 71 G HN 0.518 nan 8.290 nan 0.000 0.611 72 Q N -0.314 119.513 119.800 0.045 0.000 2.376 72 Q HA 0.212 4.552 4.340 -0.000 0.000 0.206 72 Q C 0.956 176.959 176.000 0.005 0.000 0.921 72 Q CA 0.202 56.017 55.803 0.020 0.000 0.911 72 Q CB 0.399 29.140 28.738 0.005 0.000 1.032 72 Q HN 0.117 nan 8.270 nan 0.000 0.510 73 R N 0.114 120.612 120.500 -0.003 0.000 2.549 73 R HA 0.537 4.877 4.340 -0.000 0.000 0.259 73 R C -0.246 176.055 176.300 0.002 0.000 1.095 73 R CA -0.368 55.670 56.100 -0.105 0.000 1.148 73 R CB 0.936 31.015 30.300 -0.369 0.000 1.181 73 R HN 0.012 nan 8.270 nan 0.000 0.571 74 I N -1.162 119.384 120.570 -0.040 0.000 2.913 74 I HA 0.450 4.619 4.170 -0.000 0.000 0.302 74 I C -0.351 175.881 176.117 0.193 0.000 1.246 74 I CA -0.619 60.770 61.300 0.148 0.000 1.010 74 I CB 2.703 40.743 38.000 0.067 0.000 1.259 74 I HN 0.666 nan 8.210 nan 0.000 0.434 75 G N 3.145 112.095 108.800 0.250 0.000 2.574 75 G HA2 0.754 4.714 3.960 -0.000 0.000 0.299 75 G HA3 0.754 4.714 3.960 -0.000 0.000 0.299 75 G C -1.819 173.140 174.900 0.098 0.000 1.298 75 G CA -0.577 44.635 45.100 0.186 0.000 0.952 75 G HN 0.563 nan 8.290 nan 0.000 0.477 76 R N 0.003 120.547 120.500 0.075 0.000 2.725 76 R HA 0.552 4.891 4.340 -0.000 0.000 0.277 76 R C -0.472 175.860 176.300 0.054 0.000 0.987 76 R CA -0.812 55.322 56.100 0.058 0.000 0.901 76 R CB 2.007 32.337 30.300 0.049 0.000 1.207 76 R HN 0.567 nan 8.270 nan 0.000 0.463 77 R N 0.636 121.170 120.500 0.056 0.000 2.596 77 R HA 0.379 4.719 4.340 -0.000 0.000 0.267 77 R C -0.181 176.166 176.300 0.078 0.000 1.026 77 R CA -0.508 55.627 56.100 0.059 0.000 1.087 77 R CB 1.555 31.892 30.300 0.062 0.000 1.132 77 R HN 0.510 nan 8.270 nan 0.000 0.531 78 S N 0.575 116.324 115.700 0.081 0.000 2.600 78 S HA 0.092 4.562 4.470 -0.000 0.000 0.265 78 S C -0.319 174.397 174.600 0.192 0.000 1.325 78 S CA -0.429 57.833 58.200 0.105 0.000 1.002 78 S CB 0.459 63.707 63.200 0.081 0.000 0.921 78 S HN 0.380 nan 8.310 nan 0.000 0.554 79 D N 1.034 121.539 120.400 0.174 0.000 2.277 79 D HA 0.543 5.183 4.640 -0.000 0.000 0.250 79 D C -0.305 176.175 176.300 0.300 0.000 1.032 79 D CA -0.192 53.922 54.000 0.190 0.000 0.947 79 D CB 0.906 41.740 40.800 0.057 0.000 1.159 79 D HN 0.568 nan 8.370 nan 0.000 0.460 80 W N -0.624 120.657 121.300 -0.032 0.000 3.074 80 W HA 0.458 5.118 4.660 -0.000 0.000 0.332 80 W C -0.986 175.497 176.519 -0.059 0.000 1.253 80 W CA -0.928 56.391 57.345 -0.044 0.000 1.180 80 W CB 0.437 29.866 29.460 -0.050 0.000 1.445 80 W HN 0.068 nan 8.180 nan 0.000 0.573 81 K N 1.846 122.272 120.400 0.044 0.000 2.143 81 K HA 0.330 4.650 4.320 -0.000 0.000 0.272 81 K C -0.290 176.226 176.600 -0.140 0.000 1.001 81 K CA -0.531 55.684 56.287 -0.119 0.000 0.915 81 K CB 1.782 34.263 32.500 -0.031 0.000 1.047 81 K HN 0.334 nan 8.250 nan 0.000 0.458 82 K N 1.216 121.413 120.400 -0.339 0.000 2.123 82 K HA 0.331 4.651 4.320 -0.000 0.000 0.259 82 K C 0.095 176.572 176.600 -0.205 0.000 0.960 82 K CA -0.318 55.768 56.287 -0.335 0.000 0.872 82 K CB 1.596 33.773 32.500 -0.539 0.000 1.079 82 K HN 0.703 nan 8.250 nan 0.000 0.440 83 A N 3.068 125.769 122.820 -0.197 0.000 1.974 83 A HA 0.130 4.449 4.320 -0.000 0.000 0.219 83 A C -0.600 176.963 177.584 -0.034 0.000 1.479 83 A CA 0.521 52.501 52.037 -0.094 0.000 0.615 83 A CB -0.717 18.259 19.000 -0.040 0.000 1.130 83 A HN 0.888 nan 8.150 nan 0.000 0.497 84 Y N -2.106 118.210 120.300 0.027 0.000 2.758 84 Y HA -0.139 4.410 4.550 -0.000 0.000 0.065 84 Y C 0.756 176.668 175.900 0.021 0.000 1.918 84 Y CA -0.054 58.060 58.100 0.024 0.000 1.209 84 Y CB -1.097 37.367 38.460 0.006 0.000 1.864 84 Y HN 0.105 nan 8.280 nan 0.000 0.294 85 V N 0.816 120.841 119.914 0.186 0.000 3.219 85 V HA 0.023 4.142 4.120 -0.000 0.000 0.240 85 V C 0.847 176.995 176.094 0.090 0.000 1.222 85 V CA 0.942 63.309 62.300 0.112 0.000 1.181 85 V CB 0.891 32.769 31.823 0.092 0.000 0.941 85 V HN 1.081 nan 8.190 nan 0.000 0.471 86 T N 0.741 115.352 114.554 0.095 0.000 0.543 86 T HA -0.242 4.107 4.350 -0.000 0.000 0.774 86 T C -0.968 173.767 174.700 0.058 0.000 0.992 86 T CA 0.361 62.501 62.100 0.067 0.000 4.076 86 T CB -1.415 67.481 68.868 0.047 0.000 2.302 86 T HN 0.289 nan 8.240 nan 0.000 0.398 87 L N 3.956 125.211 121.223 0.053 0.000 2.345 87 L HA 0.440 4.780 4.340 -0.000 0.000 0.274 87 L C 1.611 178.503 176.870 0.037 0.000 0.999 87 L CA -1.445 53.425 54.840 0.050 0.000 0.849 87 L CB 1.490 43.584 42.059 0.058 0.000 1.220 87 L HN 0.694 nan 8.230 nan 0.000 0.422 88 K N 1.476 121.895 120.400 0.032 0.000 2.298 88 K HA -0.323 3.997 4.320 -0.000 0.000 0.206 88 K C 0.997 177.609 176.600 0.021 0.000 0.807 88 K CA 2.272 58.573 56.287 0.024 0.000 1.023 88 K CB -0.017 32.496 32.500 0.022 0.000 1.086 88 K HN 0.715 nan 8.250 nan 0.000 0.566 89 E N -3.715 116.497 120.200 0.021 0.000 3.072 89 E HA 0.079 4.429 4.350 -0.000 0.000 0.281 89 E C 0.592 177.203 176.600 0.017 0.000 1.161 89 E CA 0.707 57.118 56.400 0.017 0.000 2.012 89 E CB -0.495 29.213 29.700 0.014 0.000 2.263 89 E HN 0.265 nan 8.360 nan 0.000 1.016 90 G N 3.930 112.740 108.800 0.016 0.000 2.843 90 G HA2 0.020 3.980 3.960 -0.000 0.000 0.275 90 G HA3 0.020 3.980 3.960 -0.000 0.000 0.275 90 G C 0.122 175.033 174.900 0.019 0.000 0.709 90 G CA 0.195 45.304 45.100 0.015 0.000 2.089 90 G HN -0.019 nan 8.290 nan 0.000 0.571 91 Q N 0.694 120.507 119.800 0.021 0.000 2.311 91 Q HA 0.095 4.435 4.340 -0.000 0.000 0.272 91 Q C 0.174 176.185 176.000 0.018 0.000 1.012 91 Q CA 0.185 56.003 55.803 0.025 0.000 0.891 91 Q CB 0.773 29.528 28.738 0.028 0.000 1.201 91 Q HN 0.546 nan 8.270 nan 0.000 0.391 92 N N 0.955 119.666 118.700 0.019 0.000 2.833 92 N HA 0.262 5.002 4.740 -0.000 0.000 0.168 92 N C -0.400 175.108 175.510 -0.004 0.000 1.383 92 N CA -0.283 52.771 53.050 0.007 0.000 1.103 92 N CB 0.025 38.516 38.487 0.007 0.000 1.235 92 N HN 0.251 nan 8.380 nan 0.000 0.437 93 L N 0.000 121.214 121.223 -0.015 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 93 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502