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 3ofz_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N -0.602 119.971 120.570 0.005 0.000 4.738 2 I HA 0.331 4.501 4.170 -0.000 0.000 0.315 2 I C -0.028 176.091 176.117 0.004 0.000 1.214 2 I CA 0.331 61.633 61.300 0.004 0.000 1.337 2 I CB 0.161 38.163 38.000 0.003 0.000 1.433 2 I HN 0.438 nan 8.210 nan 0.000 0.472 3 R N 2.151 122.653 120.500 0.004 0.000 2.502 3 R HA 0.496 4.836 4.340 -0.000 0.000 0.300 3 R C -0.563 175.740 176.300 0.006 0.000 0.984 3 R CA -0.584 55.519 56.100 0.004 0.000 0.882 3 R CB 2.126 32.428 30.300 0.003 0.000 1.180 3 R HN -0.098 nan 8.270 nan 0.000 0.444 4 E N 2.286 122.490 120.200 0.006 0.000 2.437 4 E HA -0.110 4.240 4.350 -0.000 0.000 0.263 4 E C 0.527 177.133 176.600 0.009 0.000 1.030 4 E CA 0.384 56.788 56.400 0.007 0.000 0.934 4 E CB 0.802 30.506 29.700 0.007 0.000 0.943 4 E HN 0.747 nan 8.360 nan 0.000 0.444 5 E N 3.273 123.480 120.200 0.011 0.000 2.273 5 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 5 E C 1.573 178.182 176.600 0.014 0.000 1.002 5 E CA 0.925 57.333 56.400 0.014 0.000 0.828 5 E CB 0.222 29.931 29.700 0.016 0.000 0.747 5 E HN 0.373 nan 8.360 nan 0.000 0.491 6 R N 0.071 120.578 120.500 0.012 0.000 2.082 6 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 6 R C 2.476 178.783 176.300 0.011 0.000 1.136 6 R CA 1.452 57.559 56.100 0.011 0.000 0.935 6 R CB -0.639 29.666 30.300 0.009 0.000 0.842 6 R HN 0.165 nan 8.270 nan 0.000 0.430 7 L N 1.546 122.774 121.223 0.009 0.000 2.622 7 L HA 0.029 4.369 4.340 -0.000 0.000 0.233 7 L C 0.642 177.517 176.870 0.008 0.000 1.156 7 L CA 1.120 55.965 54.840 0.008 0.000 0.866 7 L CB -0.015 42.048 42.059 0.006 0.000 0.980 7 L HN 0.124 nan 8.230 nan 0.000 0.448 8 L N 1.684 122.914 121.223 0.011 0.000 2.821 8 L HA 0.091 4.430 4.340 -0.000 0.000 0.239 8 L C 0.632 177.513 176.870 0.018 0.000 1.391 8 L CA 0.190 55.037 54.840 0.012 0.000 1.231 8 L CB -0.947 41.122 42.059 0.016 0.000 1.598 8 L HN 0.504 nan 8.230 nan 0.000 0.428 9 K N -0.656 119.753 120.400 0.015 0.000 3.045 9 K HA 0.186 4.505 4.320 -0.000 0.000 0.211 9 K C 0.727 177.334 176.600 0.012 0.000 1.141 9 K CA -0.184 56.114 56.287 0.018 0.000 1.036 9 K CB 0.438 32.949 32.500 0.017 0.000 0.851 9 K HN 0.140 nan 8.250 nan 0.000 0.462 10 V N -2.293 117.624 119.914 0.005 0.000 3.660 10 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 10 V C 0.338 176.426 176.094 -0.009 0.000 1.317 10 V CA -0.281 62.019 62.300 -0.001 0.000 1.097 10 V CB -0.387 31.433 31.823 -0.006 0.000 0.863 10 V HN 0.294 nan 8.190 nan 0.000 0.438 11 L N 1.734 122.949 121.223 -0.015 0.000 2.282 11 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 11 L C 1.450 178.326 176.870 0.011 0.000 1.075 11 L CA -0.350 54.473 54.840 -0.028 0.000 0.839 11 L CB 0.875 42.885 42.059 -0.081 0.000 1.219 11 L HN 0.162 nan 8.230 nan 0.000 0.434 12 R N 2.288 122.794 120.500 0.010 0.000 2.112 12 R HA 0.336 4.675 4.340 -0.000 0.000 0.216 12 R C 0.332 176.639 176.300 0.012 0.000 1.080 12 R CA 0.495 56.602 56.100 0.011 0.000 0.996 12 R CB 0.470 30.772 30.300 0.003 0.000 0.902 12 R HN 0.701 nan 8.270 nan 0.000 0.449 13 A N 0.802 123.631 122.820 0.015 0.000 2.590 13 A HA 0.440 4.759 4.320 -0.000 0.000 0.294 13 A C -2.824 174.788 177.584 0.046 0.000 1.046 13 A CA -1.169 50.882 52.037 0.025 0.000 0.684 13 A CB 1.683 20.672 19.000 -0.019 0.000 1.279 13 A HN -0.153 nan 8.150 nan 0.000 0.415 14 P HA 0.249 nan 4.420 nan 0.000 0.276 14 P C -0.667 176.698 177.300 0.109 0.000 1.244 14 P CA 0.232 63.388 63.100 0.093 0.000 0.801 14 P CB 0.744 32.501 31.700 0.095 0.000 1.006 15 H N 0.874 119.939 119.070 -0.009 0.000 2.533 15 H HA 0.241 4.796 4.556 -0.001 0.000 0.281 15 H C -0.401 174.924 175.328 -0.005 0.000 1.238 15 H CA -0.488 55.550 56.048 -0.017 0.000 1.024 15 H CB -1.333 28.442 29.762 0.022 0.000 1.604 15 H HN -0.093 nan 8.280 nan 0.000 0.531 16 V N 2.096 121.965 119.914 -0.075 0.000 2.456 16 V HA 0.062 4.181 4.120 -0.000 0.000 0.247 16 V C -0.133 175.845 176.094 -0.193 0.000 1.056 16 V CA 0.683 62.925 62.300 -0.096 0.000 1.203 16 V CB -1.356 30.441 31.823 -0.044 0.000 1.185 16 V HN 0.628 nan 8.190 nan 0.000 0.477 17 S N 2.904 118.447 115.700 -0.262 0.000 2.584 17 S HA 0.548 5.017 4.470 -0.000 0.000 0.282 17 S C -0.829 173.671 174.600 -0.167 0.000 1.138 17 S CA -0.866 57.161 58.200 -0.289 0.000 0.987 17 S CB 1.705 64.551 63.200 -0.590 0.000 1.137 17 S HN 0.786 nan 8.310 nan 0.000 0.457 18 E N 1.991 122.148 120.200 -0.072 0.000 7.552 18 E HA -0.138 4.212 4.350 -0.000 0.000 0.415 18 E C 0.409 177.018 176.600 0.014 0.000 0.495 18 E CA 0.616 57.009 56.400 -0.011 0.000 0.933 18 E CB -0.362 29.352 29.700 0.023 0.000 0.951 18 E HN 0.792 nan 8.360 nan 0.000 0.262 19 K N 2.401 122.815 120.400 0.022 0.000 2.318 19 K HA -0.254 4.066 4.320 -0.000 0.000 0.204 19 K C 1.713 178.346 176.600 0.056 0.000 1.044 19 K CA 1.757 58.064 56.287 0.032 0.000 0.932 19 K CB -0.296 32.221 32.500 0.029 0.000 0.734 19 K HN 0.455 nan 8.250 nan 0.000 0.473 20 A N 1.992 124.857 122.820 0.075 0.000 1.829 20 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 20 A C 2.421 180.089 177.584 0.140 0.000 1.207 20 A CA 2.252 54.363 52.037 0.122 0.000 0.622 20 A CB -1.368 17.729 19.000 0.162 0.000 0.846 20 A HN 0.403 nan 8.150 nan 0.000 0.447 21 S N -0.753 115.022 115.700 0.124 0.000 2.378 21 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 21 S C 2.143 176.795 174.600 0.086 0.000 1.052 21 S CA 3.385 61.647 58.200 0.103 0.000 1.084 21 S CB -1.056 62.170 63.200 0.045 0.000 0.950 21 S HN 1.001 nan 8.310 nan 0.000 0.440 22 T N -1.190 113.398 114.554 0.057 0.000 2.978 22 T HA 0.378 4.728 4.350 -0.000 0.000 0.262 22 T C 1.962 176.691 174.700 0.049 0.000 1.063 22 T CA 1.097 63.223 62.100 0.044 0.000 1.140 22 T CB -0.723 68.160 68.868 0.024 0.000 0.886 22 T HN 0.519 nan 8.240 nan 0.000 0.470 23 A N 1.677 124.529 122.820 0.055 0.000 1.877 23 A HA 0.186 4.505 4.320 -0.000 0.000 0.216 23 A C 2.086 179.706 177.584 0.059 0.000 1.186 23 A CA 1.591 53.658 52.037 0.050 0.000 0.620 23 A CB -0.774 18.255 19.000 0.048 0.000 0.822 23 A HN 0.513 nan 8.150 nan 0.000 0.443 24 M N -0.259 119.392 119.600 0.086 0.000 2.781 24 M HA 0.139 4.619 4.480 -0.000 0.000 0.208 24 M C 0.843 177.199 176.300 0.094 0.000 1.231 24 M CA 0.857 56.216 55.300 0.098 0.000 1.029 24 M CB -0.303 32.393 32.600 0.160 0.000 1.753 24 M HN 0.515 nan 8.290 nan 0.000 0.448 25 E N -0.609 119.633 120.200 0.070 0.000 2.571 25 E HA 0.138 4.488 4.350 -0.000 0.000 0.204 25 E C -0.167 176.460 176.600 0.046 0.000 0.851 25 E CA 0.483 56.920 56.400 0.061 0.000 1.358 25 E CB 0.447 30.182 29.700 0.058 0.000 1.327 25 E HN 0.025 nan 8.360 nan 0.000 0.665 26 K N 1.309 121.732 120.400 0.039 0.000 2.243 26 K HA 0.286 4.606 4.320 -0.000 0.000 0.232 26 K C -0.629 175.989 176.600 0.030 0.000 1.237 26 K CA 0.187 56.493 56.287 0.031 0.000 1.161 26 K CB -0.326 32.189 32.500 0.025 0.000 1.505 26 K HN 0.102 nan 8.250 nan 0.000 0.271 27 S N 1.914 117.633 115.700 0.033 0.000 4.635 27 S HA -0.080 4.389 4.470 -0.000 0.000 0.072 27 S C -0.507 174.116 174.600 0.038 0.000 0.847 27 S CA 0.124 58.342 58.200 0.030 0.000 0.903 27 S CB -1.777 61.440 63.200 0.027 0.000 0.383 27 S HN 0.881 nan 8.310 nan 0.000 0.802 28 N N 0.418 119.141 118.700 0.038 0.000 4.307 28 N HA -0.189 4.551 4.740 -0.000 0.000 0.264 28 N C -0.067 175.479 175.510 0.061 0.000 0.892 28 N CA 1.834 54.910 53.050 0.044 0.000 0.997 28 N CB -2.039 36.470 38.487 0.036 0.000 0.808 28 N HN 2.233 nan 8.380 nan 0.000 0.600 29 T N -2.053 112.541 114.554 0.067 0.000 0.541 29 T HA -0.205 4.145 4.350 -0.000 0.000 0.774 29 T C -0.364 174.394 174.700 0.096 0.000 0.992 29 T CA 0.786 62.942 62.100 0.092 0.000 4.077 29 T CB -0.540 68.410 68.868 0.136 0.000 2.303 29 T HN 1.664 nan 8.240 nan 0.000 0.398 30 I N 2.843 123.469 120.570 0.092 0.000 2.644 30 I HA 0.704 4.874 4.170 -0.000 0.000 0.291 30 I C -0.942 175.187 176.117 0.020 0.000 1.180 30 I CA -0.998 60.340 61.300 0.064 0.000 1.040 30 I CB 1.749 39.782 38.000 0.055 0.000 1.255 30 I HN 0.909 nan 8.210 nan 0.000 0.422 31 V N 8.649 128.555 119.914 -0.013 0.000 2.540 31 V HA 0.799 4.918 4.120 -0.000 0.000 0.302 31 V C -1.414 174.673 176.094 -0.012 0.000 1.035 31 V CA -0.322 61.902 62.300 -0.127 0.000 0.873 31 V CB 1.762 33.373 31.823 -0.353 0.000 0.992 31 V HN 0.708 nan 8.190 nan 0.000 0.428 32 L N 3.086 124.295 121.223 -0.023 0.000 2.549 32 L HA 0.591 4.931 4.340 -0.000 0.000 0.259 32 L C -0.641 176.266 176.870 0.062 0.000 0.934 32 L CA -1.106 53.761 54.840 0.045 0.000 0.865 32 L CB 1.813 43.880 42.059 0.012 0.000 1.352 32 L HN 0.700 nan 8.230 nan 0.000 0.410 33 K N 2.449 122.897 120.400 0.081 0.000 2.453 33 K HA 0.345 4.664 4.320 -0.000 0.000 0.280 33 K C -0.571 176.078 176.600 0.082 0.000 1.045 33 K CA -0.051 56.313 56.287 0.129 0.000 1.059 33 K CB 0.632 33.062 32.500 -0.116 0.000 0.901 33 K HN 0.660 nan 8.250 nan 0.000 0.475 34 V N 2.344 122.324 119.914 0.111 0.000 2.462 34 V HA 0.647 4.766 4.120 -0.000 0.000 0.288 34 V C 0.295 176.421 176.094 0.054 0.000 1.020 34 V CA -0.067 62.261 62.300 0.047 0.000 0.857 34 V CB 0.233 32.060 31.823 0.007 0.000 1.013 34 V HN 1.171 nan 8.190 nan 0.000 0.431 35 A N 4.293 127.139 122.820 0.044 0.000 5.476 35 A HA -0.227 4.092 4.320 -0.000 0.000 0.327 35 A C 1.412 179.031 177.584 0.059 0.000 1.778 35 A CA 2.059 54.120 52.037 0.040 0.000 0.721 35 A CB -1.451 17.562 19.000 0.022 0.000 1.388 35 A HN 1.397 nan 8.150 nan 0.000 0.397 36 K N -2.230 118.194 120.400 0.039 0.000 2.473 36 K HA 0.052 4.372 4.320 -0.000 0.000 0.183 36 K C 0.489 177.099 176.600 0.016 0.000 1.854 36 K CA 1.030 57.339 56.287 0.036 0.000 1.084 36 K CB 0.030 32.555 32.500 0.042 0.000 1.684 36 K HN 0.680 nan 8.250 nan 0.000 0.565 37 D N 0.878 121.286 120.400 0.013 0.000 2.527 37 D HA 0.182 4.821 4.640 -0.000 0.000 0.249 37 D C 1.158 177.459 176.300 0.001 0.000 1.029 37 D CA 0.952 54.955 54.000 0.006 0.000 0.951 37 D CB -0.498 40.306 40.800 0.006 0.000 1.093 37 D HN 0.195 nan 8.370 nan 0.000 0.464 38 A N -0.080 122.741 122.820 0.002 0.000 6.115 38 A HA -0.229 4.091 4.320 -0.000 0.000 0.360 38 A C 0.910 178.491 177.584 -0.005 0.000 1.861 38 A CA 2.124 54.159 52.037 -0.004 0.000 1.013 38 A CB -1.286 17.711 19.000 -0.005 0.000 1.278 38 A HN 0.354 nan 8.150 nan 0.000 0.460 39 T N -1.518 113.032 114.554 -0.008 0.000 3.852 39 T HA 0.264 4.613 4.350 -0.000 0.000 0.302 39 T C 0.718 175.413 174.700 -0.007 0.000 0.887 39 T CA 1.024 63.120 62.100 -0.007 0.000 0.826 39 T CB -0.380 68.485 68.868 -0.005 0.000 1.185 39 T HN 1.151 nan 8.240 nan 0.000 0.787 40 K N 0.745 121.140 120.400 -0.009 0.000 10.392 40 K HA -0.341 3.979 4.320 -0.000 0.000 0.519 40 K C 1.855 178.449 176.600 -0.010 0.000 0.376 40 K CA 1.820 58.102 56.287 -0.008 0.000 1.951 40 K CB -1.831 30.667 32.500 -0.004 0.000 0.744 40 K HN 0.314 nan 8.250 nan 0.000 1.160 41 A N 0.907 123.722 122.820 -0.007 0.000 1.859 41 A HA -0.309 4.010 4.320 -0.000 0.000 0.217 41 A C 1.990 179.568 177.584 -0.009 0.000 1.198 41 A CA 2.579 54.612 52.037 -0.007 0.000 0.629 41 A CB -0.702 18.295 19.000 -0.004 0.000 0.830 41 A HN 0.594 nan 8.150 nan 0.000 0.446 42 E N -0.417 119.778 120.200 -0.009 0.000 2.049 42 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 42 E C 1.851 178.440 176.600 -0.017 0.000 1.007 42 E CA 1.658 58.052 56.400 -0.010 0.000 0.809 42 E CB -0.251 29.445 29.700 -0.007 0.000 0.749 42 E HN 0.705 nan 8.360 nan 0.000 0.450 43 I N -0.543 120.013 120.570 -0.022 0.000 3.111 43 I HA -0.108 4.061 4.170 -0.000 0.000 0.272 43 I C 2.022 178.109 176.117 -0.050 0.000 1.268 43 I CA 0.800 62.078 61.300 -0.038 0.000 1.467 43 I CB -0.031 37.948 38.000 -0.035 0.000 1.087 43 I HN 0.049 nan 8.210 nan 0.000 0.467 44 K N 1.514 121.895 120.400 -0.033 0.000 2.005 44 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 44 K C 2.246 178.829 176.600 -0.029 0.000 1.044 44 K CA 1.298 57.567 56.287 -0.030 0.000 0.942 44 K CB -0.230 32.261 32.500 -0.015 0.000 0.727 44 K HN 0.367 nan 8.250 nan 0.000 0.439 45 A N 1.424 124.233 122.820 -0.018 0.000 1.927 45 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 45 A C 2.345 179.922 177.584 -0.012 0.000 1.185 45 A CA 2.355 54.387 52.037 -0.008 0.000 0.639 45 A CB -1.048 17.950 19.000 -0.003 0.000 0.820 45 A HN 0.550 nan 8.150 nan 0.000 0.451 46 A N -0.636 122.167 122.820 -0.028 0.000 1.865 46 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 46 A C 2.198 179.742 177.584 -0.066 0.000 1.191 46 A CA 2.054 54.069 52.037 -0.038 0.000 0.623 46 A CB -1.113 17.850 19.000 -0.061 0.000 0.826 46 A HN 0.597 nan 8.150 nan 0.000 0.444 47 V N 0.253 120.091 119.914 -0.127 0.000 2.594 47 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 47 V C 2.629 178.709 176.094 -0.023 0.000 1.069 47 V CA 1.867 64.057 62.300 -0.183 0.000 1.082 47 V CB -0.867 30.848 31.823 -0.179 0.000 0.680 47 V HN 0.542 nan 8.190 nan 0.000 0.469 48 Q N 0.266 120.066 119.800 0.000 0.000 1.969 48 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 48 Q C 2.394 178.430 176.000 0.060 0.000 0.978 48 Q CA 1.199 57.021 55.803 0.032 0.000 0.830 48 Q CB -0.443 28.306 28.738 0.018 0.000 0.896 48 Q HN 0.496 nan 8.270 nan 0.000 0.431 49 K N 0.762 121.194 120.400 0.053 0.000 1.985 49 K HA -0.044 4.276 4.320 -0.000 0.000 0.210 49 K C 1.335 177.994 176.600 0.098 0.000 1.047 49 K CA 0.623 56.947 56.287 0.061 0.000 0.932 49 K CB -0.932 31.596 32.500 0.046 0.000 0.716 49 K HN 0.091 nan 8.250 nan 0.000 0.439 50 L N -0.108 121.201 121.223 0.143 0.000 2.439 50 L HA 0.162 4.501 4.340 -0.000 0.000 0.261 50 L C 0.856 177.984 176.870 0.430 0.000 1.153 50 L CA 0.164 55.155 54.840 0.252 0.000 0.808 50 L CB -0.193 42.064 42.059 0.330 0.000 1.126 50 L HN 0.187 nan 8.230 nan 0.000 0.460 51 F N -1.565 118.389 119.950 0.007 0.000 2.552 51 F HA -0.339 4.187 4.527 -0.000 0.000 0.588 51 F C 1.278 177.083 175.800 0.008 0.000 0.507 51 F CA 1.286 59.291 58.000 0.008 0.000 1.012 51 F CB -1.318 37.688 39.000 0.010 0.000 1.788 51 F HN 0.909 nan 8.300 nan 0.000 0.260 52 E N -0.712 119.599 120.200 0.185 0.000 2.252 52 E HA -0.112 4.237 4.350 -0.000 0.000 0.218 52 E C -0.424 176.230 176.600 0.090 0.000 1.253 52 E CA 0.573 57.033 56.400 0.100 0.000 0.705 52 E CB -2.263 27.471 29.700 0.057 0.000 1.172 52 E HN 0.856 nan 8.360 nan 0.000 0.369 53 V N -3.738 116.237 119.914 0.103 0.000 3.139 53 V HA 0.457 4.577 4.120 -0.000 0.000 0.310 53 V C 1.139 177.264 176.094 0.053 0.000 1.260 53 V CA -0.537 61.810 62.300 0.077 0.000 1.064 53 V CB 1.750 33.630 31.823 0.095 0.000 1.160 53 V HN 0.104 nan 8.190 nan 0.000 0.470 54 E N -0.474 119.751 120.200 0.042 0.000 2.079 54 E HA 0.265 4.615 4.350 -0.000 0.000 0.191 54 E C -0.294 176.320 176.600 0.023 0.000 0.961 54 E CA 1.383 57.801 56.400 0.029 0.000 0.823 54 E CB 0.792 30.507 29.700 0.025 0.000 0.789 54 E HN 0.775 nan 8.360 nan 0.000 0.459 55 V N 2.324 122.252 119.914 0.023 0.000 3.344 55 V HA -0.193 3.926 4.120 -0.000 0.000 0.473 55 V C 0.845 176.948 176.094 0.014 0.000 0.682 55 V CA 0.926 63.235 62.300 0.016 0.000 2.007 55 V CB -0.763 31.063 31.823 0.006 0.000 2.460 55 V HN 0.379 nan 8.190 nan 0.000 0.499 56 E N 3.350 123.560 120.200 0.016 0.000 2.005 56 E HA 0.225 4.575 4.350 -0.000 0.000 0.191 56 E C 0.780 177.386 176.600 0.010 0.000 0.987 56 E CA 1.684 58.092 56.400 0.013 0.000 0.814 56 E CB 0.668 30.376 29.700 0.015 0.000 0.772 56 E HN 0.903 nan 8.360 nan 0.000 0.453 57 V N -0.423 119.499 119.914 0.012 0.000 3.188 57 V HA 0.517 4.637 4.120 -0.000 0.000 0.305 57 V C -1.802 174.303 176.094 0.017 0.000 1.232 57 V CA -0.707 61.599 62.300 0.010 0.000 1.043 57 V CB 2.078 33.905 31.823 0.007 0.000 1.068 57 V HN 0.018 nan 8.190 nan 0.000 0.439 58 V N 3.995 123.919 119.914 0.016 0.000 2.483 58 V HA 0.693 4.813 4.120 -0.000 0.000 0.297 58 V C -0.824 175.289 176.094 0.033 0.000 1.027 58 V CA -0.436 61.881 62.300 0.028 0.000 0.855 58 V CB 1.644 33.475 31.823 0.012 0.000 0.995 58 V HN 1.033 nan 8.190 nan 0.000 0.424 59 N N 3.712 122.448 118.700 0.060 0.000 2.509 59 N HA 0.703 5.442 4.740 -0.000 0.000 0.287 59 N C -0.180 175.379 175.510 0.081 0.000 1.121 59 N CA -0.139 52.943 53.050 0.053 0.000 0.977 59 N CB 1.744 40.248 38.487 0.030 0.000 1.167 59 N HN 0.913 nan 8.380 nan 0.000 0.476 60 T N -1.427 113.153 114.554 0.042 0.000 2.924 60 T HA 0.819 5.169 4.350 -0.000 0.000 0.291 60 T C -0.624 174.079 174.700 0.006 0.000 1.045 60 T CA -0.869 61.247 62.100 0.026 0.000 1.015 60 T CB 1.186 70.051 68.868 -0.004 0.000 1.103 60 T HN 0.381 nan 8.240 nan 0.000 0.496 61 L N -1.187 120.017 121.223 -0.032 0.000 2.622 61 L HA 0.891 5.230 4.340 -0.000 0.000 0.258 61 L C -1.704 175.064 176.870 -0.170 0.000 0.996 61 L CA -1.229 53.564 54.840 -0.079 0.000 0.858 61 L CB 1.297 43.325 42.059 -0.052 0.000 1.449 61 L HN 0.513 nan 8.230 nan 0.000 0.411 62 V N 1.967 121.771 119.914 -0.184 0.000 2.350 62 V HA 0.552 4.672 4.120 -0.000 0.000 0.285 62 V C -0.063 175.837 176.094 -0.324 0.000 1.014 62 V CA -0.628 61.528 62.300 -0.240 0.000 0.831 62 V CB 1.488 33.228 31.823 -0.138 0.000 1.000 62 V HN 0.650 nan 8.190 nan 0.000 0.433 63 V N 5.417 124.976 119.914 -0.593 0.000 2.530 63 V HA 0.327 4.446 4.120 -0.000 0.000 0.282 63 V C 0.282 176.177 176.094 -0.333 0.000 1.048 63 V CA -0.509 61.423 62.300 -0.613 0.000 0.997 63 V CB 1.596 32.656 31.823 -1.271 0.000 0.987 63 V HN 0.744 nan 8.190 nan 0.000 0.477 64 K N 3.299 123.608 120.400 -0.151 0.000 2.156 64 K HA 0.526 4.845 4.320 -0.000 0.000 0.271 64 K C 0.407 177.030 176.600 0.039 0.000 0.995 64 K CA -0.016 56.248 56.287 -0.040 0.000 0.890 64 K CB 1.385 33.868 32.500 -0.029 0.000 1.073 64 K HN 0.841 nan 8.250 nan 0.000 0.454 65 G N 3.188 112.038 108.800 0.084 0.000 2.343 65 G HA2 0.032 3.991 3.960 -0.000 0.000 0.254 65 G HA3 0.032 3.991 3.960 -0.000 0.000 0.254 65 G C -0.493 174.456 174.900 0.080 0.000 1.277 65 G CA -0.399 44.771 45.100 0.117 0.000 0.909 65 G HN 0.468 nan 8.290 nan 0.000 0.502 66 K N 0.383 120.835 120.400 0.086 0.000 2.436 66 K HA 0.240 4.560 4.320 -0.000 0.000 0.275 66 K C 0.444 177.077 176.600 0.054 0.000 0.999 66 K CA -0.208 56.117 56.287 0.063 0.000 0.980 66 K CB 1.470 34.007 32.500 0.063 0.000 0.919 66 K HN 0.408 nan 8.250 nan 0.000 0.484 67 V N 0.553 120.494 119.914 0.045 0.000 2.667 67 V HA 0.525 4.644 4.120 -0.000 0.000 0.308 67 V C 0.030 176.150 176.094 0.043 0.000 1.048 67 V CA -0.389 61.938 62.300 0.046 0.000 0.928 67 V CB 1.646 33.495 31.823 0.043 0.000 1.004 67 V HN 1.004 nan 8.190 nan 0.000 0.444 68 K N 2.602 123.031 120.400 0.048 0.000 2.889 68 K HA 0.299 4.618 4.320 -0.000 0.000 0.271 68 K C 0.989 177.619 176.600 0.050 0.000 2.413 68 K CA -0.631 55.680 56.287 0.040 0.000 1.326 68 K CB -0.341 32.173 32.500 0.024 0.000 2.681 68 K HN 0.482 nan 8.250 nan 0.000 0.360 69 R N 1.444 121.955 120.500 0.018 0.000 2.871 69 R HA -0.095 4.244 4.340 -0.000 0.000 0.117 69 R C -0.088 176.230 176.300 0.030 0.000 0.507 69 R CA 1.793 57.868 56.100 -0.041 0.000 1.695 69 R CB -1.180 29.007 30.300 -0.190 0.000 0.512 69 R HN 0.629 nan 8.270 nan 0.000 0.611 70 H N -4.480 114.594 119.070 0.007 0.000 2.774 70 H HA -0.227 4.329 4.556 -0.001 0.000 0.321 70 H C 1.159 176.490 175.328 0.006 0.000 1.092 70 H CA 0.912 56.964 56.048 0.006 0.000 1.130 70 H CB -0.864 28.902 29.762 0.006 0.000 1.014 70 H HN 0.711 nan 8.280 nan 0.000 0.783 71 G N -0.840 108.058 108.800 0.162 0.000 2.688 71 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.214 71 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.214 71 G C 0.949 175.886 174.900 0.061 0.000 1.211 71 G CA 0.622 45.771 45.100 0.081 0.000 0.853 71 G HN 0.587 nan 8.290 nan 0.000 0.591 72 Q N -0.403 119.426 119.800 0.048 0.000 2.250 72 Q HA 0.172 4.512 4.340 -0.000 0.000 0.200 72 Q C 1.057 177.064 176.000 0.012 0.000 0.941 72 Q CA 0.108 55.925 55.803 0.023 0.000 0.872 72 Q CB 0.286 29.028 28.738 0.008 0.000 0.965 72 Q HN 0.133 nan 8.270 nan 0.000 0.480 73 R N 0.352 120.855 120.500 0.005 0.000 2.583 73 R HA 0.436 4.775 4.340 -0.000 0.000 0.268 73 R C -0.154 176.153 176.300 0.012 0.000 1.101 73 R CA -0.027 56.018 56.100 -0.093 0.000 1.180 73 R CB 0.690 30.773 30.300 -0.361 0.000 1.128 73 R HN 0.056 nan 8.270 nan 0.000 0.568 74 I N -0.819 119.723 120.570 -0.045 0.000 2.722 74 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 74 I C -0.122 176.080 176.117 0.142 0.000 1.161 74 I CA -0.634 60.723 61.300 0.095 0.000 1.032 74 I CB 2.600 40.625 38.000 0.042 0.000 1.244 74 I HN 0.634 nan 8.210 nan 0.000 0.421 75 G N 3.980 112.912 108.800 0.220 0.000 2.481 75 G HA2 0.744 4.704 3.960 -0.000 0.000 0.315 75 G HA3 0.744 4.704 3.960 -0.000 0.000 0.315 75 G C -1.594 173.362 174.900 0.093 0.000 1.231 75 G CA -0.574 44.628 45.100 0.171 0.000 0.968 75 G HN 0.554 nan 8.290 nan 0.000 0.482 76 R N 0.385 120.928 120.500 0.072 0.000 2.686 76 R HA 0.498 4.837 4.340 -0.000 0.000 0.283 76 R C -0.317 176.017 176.300 0.056 0.000 0.978 76 R CA -0.781 55.353 56.100 0.057 0.000 0.897 76 R CB 1.949 32.277 30.300 0.047 0.000 1.192 76 R HN 0.579 nan 8.270 nan 0.000 0.457 77 R N 0.610 121.146 120.500 0.059 0.000 2.546 77 R HA 0.356 4.696 4.340 -0.000 0.000 0.266 77 R C -0.111 176.237 176.300 0.079 0.000 1.086 77 R CA -0.425 55.713 56.100 0.063 0.000 1.160 77 R CB 1.207 31.549 30.300 0.070 0.000 1.138 77 R HN 0.530 nan 8.270 nan 0.000 0.567 78 S N 0.435 116.188 115.700 0.087 0.000 2.614 78 S HA 0.118 4.587 4.470 -0.000 0.000 0.265 78 S C -0.312 174.404 174.600 0.193 0.000 1.303 78 S CA -0.634 57.632 58.200 0.109 0.000 1.000 78 S CB 0.567 63.820 63.200 0.088 0.000 0.935 78 S HN 0.385 nan 8.310 nan 0.000 0.551 79 D N 0.733 121.234 120.400 0.168 0.000 2.432 79 D HA 0.545 5.185 4.640 -0.000 0.000 0.258 79 D C -0.117 176.375 176.300 0.321 0.000 1.146 79 D CA -0.160 53.945 54.000 0.175 0.000 1.015 79 D CB 0.714 41.543 40.800 0.049 0.000 1.107 79 D HN 0.628 nan 8.370 nan 0.000 0.529 80 W N -1.119 120.162 121.300 -0.032 0.000 2.989 80 W HA 0.446 5.106 4.660 -0.000 0.000 0.344 80 W C -1.229 175.257 176.519 -0.054 0.000 1.233 80 W CA -0.842 56.476 57.345 -0.045 0.000 1.187 80 W CB 0.536 29.961 29.460 -0.057 0.000 1.443 80 W HN 0.130 nan 8.180 nan 0.000 0.573 81 K N 1.649 122.112 120.400 0.105 0.000 2.123 81 K HA 0.455 4.775 4.320 -0.000 0.000 0.259 81 K C -0.789 175.779 176.600 -0.053 0.000 0.960 81 K CA -0.587 55.666 56.287 -0.056 0.000 0.872 81 K CB 1.899 34.401 32.500 0.004 0.000 1.079 81 K HN 0.432 nan 8.250 nan 0.000 0.440 82 K N 1.816 122.097 120.400 -0.198 0.000 2.221 82 K HA 0.375 4.695 4.320 -0.000 0.000 0.258 82 K C 0.059 176.582 176.600 -0.128 0.000 0.944 82 K CA -0.409 55.751 56.287 -0.211 0.000 0.823 82 K CB 1.655 33.920 32.500 -0.392 0.000 1.113 82 K HN 0.719 nan 8.250 nan 0.000 0.431 83 A N 3.485 126.213 122.820 -0.154 0.000 1.836 83 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 83 A C -0.473 177.087 177.584 -0.041 0.000 1.243 83 A CA 0.919 52.892 52.037 -0.106 0.000 0.620 83 A CB -0.919 18.020 19.000 -0.103 0.000 0.889 83 A HN 0.910 nan 8.150 nan 0.000 0.463 84 Y N -2.545 117.763 120.300 0.013 0.000 2.798 84 Y HA -0.115 4.435 4.550 -0.000 0.000 0.088 84 Y C 0.808 176.705 175.900 -0.004 0.000 1.901 84 Y CA 0.044 58.149 58.100 0.007 0.000 1.157 84 Y CB -1.170 37.288 38.460 -0.003 0.000 1.804 84 Y HN 0.104 nan 8.280 nan 0.000 0.304 85 V N 0.651 120.644 119.914 0.133 0.000 3.219 85 V HA 0.013 4.133 4.120 -0.000 0.000 0.240 85 V C 0.867 176.993 176.094 0.054 0.000 1.222 85 V CA 1.033 63.369 62.300 0.060 0.000 1.181 85 V CB 0.828 32.654 31.823 0.006 0.000 0.941 85 V HN 1.049 nan 8.190 nan 0.000 0.471 86 T N 0.153 114.747 114.554 0.068 0.000 0.541 86 T HA -0.254 4.095 4.350 -0.000 0.000 0.774 86 T C -0.848 173.875 174.700 0.038 0.000 0.992 86 T CA 0.367 62.498 62.100 0.052 0.000 4.077 86 T CB -0.995 67.898 68.868 0.042 0.000 2.303 86 T HN 0.259 nan 8.240 nan 0.000 0.398 87 L N 2.870 124.116 121.223 0.037 0.000 2.481 87 L HA 0.324 4.664 4.340 -0.000 0.000 0.255 87 L C 1.280 178.168 176.870 0.029 0.000 1.192 87 L CA -1.225 53.636 54.840 0.035 0.000 0.924 87 L CB 1.092 43.178 42.059 0.045 0.000 1.179 87 L HN 0.808 nan 8.230 nan 0.000 0.491 88 K N 1.013 121.427 120.400 0.024 0.000 4.362 88 K HA -0.331 3.989 4.320 -0.000 0.000 0.360 88 K C 1.105 177.716 176.600 0.019 0.000 0.683 88 K CA 2.459 58.758 56.287 0.020 0.000 1.248 88 K CB -0.193 32.318 32.500 0.019 0.000 0.915 88 K HN 0.618 nan 8.250 nan 0.000 0.740 89 E N -3.712 116.501 120.200 0.021 0.000 2.768 89 E HA 0.091 4.440 4.350 -0.000 0.000 0.267 89 E C 0.588 177.200 176.600 0.020 0.000 1.138 89 E CA 0.776 57.187 56.400 0.019 0.000 1.914 89 E CB -0.446 29.263 29.700 0.015 0.000 2.770 89 E HN 0.303 nan 8.360 nan 0.000 1.037 90 G N 3.675 112.487 108.800 0.020 0.000 2.843 90 G HA2 0.039 3.999 3.960 -0.000 0.000 0.275 90 G HA3 0.039 3.999 3.960 -0.000 0.000 0.275 90 G C 0.015 174.931 174.900 0.026 0.000 0.709 90 G CA 0.132 45.245 45.100 0.021 0.000 2.089 90 G HN -0.036 nan 8.290 nan 0.000 0.571 91 Q N 0.981 120.798 119.800 0.028 0.000 2.281 91 Q HA 0.100 4.440 4.340 -0.000 0.000 0.267 91 Q C 0.264 176.284 176.000 0.033 0.000 1.053 91 Q CA -0.139 55.685 55.803 0.035 0.000 0.905 91 Q CB 0.689 29.449 28.738 0.037 0.000 1.195 91 Q HN 0.511 nan 8.270 nan 0.000 0.398 92 N N 1.368 120.091 118.700 0.039 0.000 2.514 92 N HA 0.193 4.933 4.740 -0.000 0.000 0.232 92 N C -0.021 175.510 175.510 0.035 0.000 1.107 92 N CA -0.114 52.955 53.050 0.031 0.000 1.174 92 N CB -0.018 38.485 38.487 0.027 0.000 1.545 92 N HN 0.284 nan 8.380 nan 0.000 0.591 93 L N 0.000 121.247 121.223 0.041 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.861 54.840 0.035 0.000 0.813 93 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502