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 2pej_1_B DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSALTLQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLT 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 0.000 0.000 0.967 3 F CA 0.000 58.000 58.000 0.001 0.000 1.383 3 F CB 0.000 39.000 39.000 0.001 0.000 1.145 4 K N 0.794 121.088 120.400 -0.176 0.000 2.598 4 K HA 0.534 4.854 4.320 -0.000 0.000 0.214 4 K C 1.625 178.161 176.600 -0.107 0.000 1.575 4 K CA 0.840 56.965 56.287 -0.270 0.000 1.042 4 K CB -0.735 31.665 32.500 -0.167 0.000 1.338 4 K HN 0.279 nan 8.250 nan 0.000 0.590 5 K N 1.078 121.458 120.400 -0.033 0.000 2.089 5 K HA -0.036 4.284 4.320 -0.000 0.000 0.210 5 K C 2.350 178.925 176.600 -0.043 0.000 1.048 5 K CA 1.917 58.191 56.287 -0.021 0.000 0.926 5 K CB -1.461 31.039 32.500 0.001 0.000 0.714 5 K HN 0.290 nan 8.250 nan 0.000 0.448 6 V N 0.932 120.811 119.914 -0.058 0.000 2.219 6 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 6 V C 2.929 178.971 176.094 -0.087 0.000 1.053 6 V CA 2.386 64.645 62.300 -0.067 0.000 1.009 6 V CB -1.117 30.662 31.823 -0.073 0.000 0.636 6 V HN 0.737 nan 8.190 nan 0.000 0.445 7 A N -0.020 122.715 122.820 -0.141 0.000 1.971 7 A HA -0.350 3.970 4.320 -0.000 0.000 0.222 7 A C 2.406 179.934 177.584 -0.093 0.000 1.182 7 A CA 3.461 55.410 52.037 -0.146 0.000 0.649 7 A CB -0.866 17.995 19.000 -0.231 0.000 0.818 7 A HN 0.618 nan 8.150 nan 0.000 0.458 8 K N -0.223 120.132 120.400 -0.075 0.000 1.984 8 K HA -0.135 4.184 4.320 -0.000 0.000 0.209 8 K C 1.842 178.419 176.600 -0.038 0.000 1.046 8 K CA 1.736 57.995 56.287 -0.047 0.000 0.934 8 K CB -0.943 31.537 32.500 -0.033 0.000 0.717 8 K HN 0.740 nan 8.250 nan 0.000 0.438 9 E N 0.246 120.424 120.200 -0.035 0.000 2.110 9 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 9 E C 2.355 178.938 176.600 -0.029 0.000 0.988 9 E CA 1.701 58.084 56.400 -0.027 0.000 0.804 9 E CB -0.263 29.423 29.700 -0.024 0.000 0.745 9 E HN 0.679 nan 8.360 nan 0.000 0.458 10 T N 0.990 115.522 114.554 -0.037 0.000 2.708 10 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 10 T C 2.102 176.782 174.700 -0.033 0.000 1.037 10 T CA 1.220 63.299 62.100 -0.035 0.000 1.146 10 T CB -0.290 68.552 68.868 -0.043 0.000 0.865 10 T HN 0.238 nan 8.240 nan 0.000 0.435 11 A N 1.119 123.917 122.820 -0.037 0.000 1.972 11 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 11 A C 2.318 179.886 177.584 -0.027 0.000 1.169 11 A CA 1.078 53.095 52.037 -0.034 0.000 0.635 11 A CB -0.837 18.141 19.000 -0.036 0.000 0.810 11 A HN 0.541 nan 8.150 nan 0.000 0.446 12 I N -0.618 119.938 120.570 -0.023 0.000 2.252 12 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 12 I C 2.565 178.671 176.117 -0.019 0.000 1.102 12 I CA 1.667 62.957 61.300 -0.017 0.000 1.385 12 I CB -0.596 37.397 38.000 -0.013 0.000 1.064 12 I HN 0.239 nan 8.210 nan 0.000 0.414 13 T N 1.275 115.816 114.554 -0.021 0.000 2.708 13 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 13 T C 2.002 176.687 174.700 -0.024 0.000 1.037 13 T CA 1.200 63.288 62.100 -0.021 0.000 1.146 13 T CB -0.323 68.533 68.868 -0.020 0.000 0.865 13 T HN 0.236 nan 8.240 nan 0.000 0.435 14 L N 0.733 121.941 121.223 -0.025 0.000 2.042 14 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 14 L C 2.935 179.788 176.870 -0.028 0.000 1.076 14 L CA 1.510 56.334 54.840 -0.026 0.000 0.749 14 L CB -0.497 41.545 42.059 -0.028 0.000 0.893 14 L HN 0.389 nan 8.230 nan 0.000 0.432 15 Q N -0.569 119.215 119.800 -0.026 0.000 2.030 15 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 15 Q C 2.328 178.310 176.000 -0.031 0.000 0.986 15 Q CA 2.224 58.012 55.803 -0.025 0.000 0.843 15 Q CB 0.055 28.782 28.738 -0.019 0.000 0.904 15 Q HN 0.399 nan 8.270 nan 0.000 0.420 16 S N 0.388 116.069 115.700 -0.031 0.000 2.365 16 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 16 S C 1.937 176.503 174.600 -0.056 0.000 1.039 16 S CA 1.150 59.323 58.200 -0.045 0.000 1.033 16 S CB -0.526 62.652 63.200 -0.036 0.000 0.887 16 S HN 0.587 nan 8.310 nan 0.000 0.447 17 A N 1.474 124.269 122.820 -0.042 0.000 1.859 17 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 17 A C 2.172 179.730 177.584 -0.043 0.000 1.198 17 A CA 1.592 53.605 52.037 -0.040 0.000 0.629 17 A CB -0.956 18.026 19.000 -0.028 0.000 0.830 17 A HN 0.463 nan 8.150 nan 0.000 0.446 18 L N -0.736 120.464 121.223 -0.038 0.000 2.046 18 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 18 L C 2.857 179.701 176.870 -0.043 0.000 1.077 18 L CA 1.784 56.603 54.840 -0.035 0.000 0.747 18 L CB -1.042 40.998 42.059 -0.031 0.000 0.896 18 L HN 0.424 nan 8.230 nan 0.000 0.432 19 T N 0.490 115.011 114.554 -0.056 0.000 2.635 19 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 19 T C 1.819 176.457 174.700 -0.104 0.000 1.040 19 T CA 1.843 63.898 62.100 -0.075 0.000 1.156 19 T CB -0.474 68.336 68.868 -0.097 0.000 0.863 19 T HN 0.176 nan 8.240 nan 0.000 0.430 20 L N 1.207 122.356 121.223 -0.124 0.000 1.990 20 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 20 L C 2.570 179.402 176.870 -0.064 0.000 1.072 20 L CA 2.008 56.775 54.840 -0.122 0.000 0.755 20 L CB -0.901 41.097 42.059 -0.100 0.000 0.889 20 L HN 0.134 nan 8.230 nan 0.000 0.432 21 Q N -0.437 119.336 119.800 -0.044 0.000 2.135 21 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 21 Q C 2.063 178.054 176.000 -0.015 0.000 0.981 21 Q CA 2.134 57.924 55.803 -0.023 0.000 0.856 21 Q CB -0.424 28.304 28.738 -0.018 0.000 0.902 21 Q HN 0.688 nan 8.270 nan 0.000 0.425 22 A N -0.926 121.882 122.820 -0.020 0.000 1.854 22 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 22 A C 2.225 179.812 177.584 0.005 0.000 1.192 22 A CA 1.464 53.497 52.037 -0.006 0.000 0.611 22 A CB -0.892 18.104 19.000 -0.008 0.000 0.832 22 A HN 0.245 nan 8.150 nan 0.000 0.442 23 V N 0.348 120.260 119.914 -0.002 0.000 2.380 23 V HA -0.329 3.790 4.120 -0.000 0.000 0.251 23 V C 3.275 179.390 176.094 0.035 0.000 1.063 23 V CA 2.735 65.052 62.300 0.028 0.000 1.055 23 V CB -1.799 30.029 31.823 0.009 0.000 0.657 23 V HN 0.770 nan 8.190 nan 0.000 0.455 24 R N -0.203 120.306 120.500 0.014 0.000 2.070 24 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 24 R C 2.184 178.498 176.300 0.024 0.000 1.138 24 R CA 2.014 58.125 56.100 0.019 0.000 0.936 24 R CB -1.346 28.959 30.300 0.008 0.000 0.839 24 R HN 0.424 nan 8.270 nan 0.000 0.429 25 L N 0.704 121.938 121.223 0.018 0.000 2.127 25 L HA 0.009 4.348 4.340 -0.000 0.000 0.211 25 L C 2.344 179.229 176.870 0.025 0.000 1.089 25 L CA 1.506 56.357 54.840 0.019 0.000 0.757 25 L CB -0.331 41.736 42.059 0.014 0.000 0.899 25 L HN 0.507 nan 8.230 nan 0.000 0.434 26 I N -2.231 118.358 120.570 0.031 0.000 2.333 26 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 26 I C 2.537 178.684 176.117 0.049 0.000 1.106 26 I CA 1.066 62.390 61.300 0.039 0.000 1.411 26 I CB -0.336 37.692 38.000 0.047 0.000 1.082 26 I HN 0.173 nan 8.210 nan 0.000 0.420 27 S N 0.343 116.077 115.700 0.057 0.000 2.359 27 S HA -0.327 4.143 4.470 -0.000 0.000 0.224 27 S C 2.353 176.982 174.600 0.048 0.000 1.035 27 S CA 2.192 60.430 58.200 0.063 0.000 1.018 27 S CB -0.382 62.856 63.200 0.063 0.000 0.876 27 S HN 0.544 nan 8.310 nan 0.000 0.448 28 Q N 0.648 120.470 119.800 0.037 0.000 2.045 28 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 28 Q C 1.978 177.996 176.000 0.029 0.000 0.991 28 Q CA 2.192 58.013 55.803 0.030 0.000 0.851 28 Q CB -1.203 27.549 28.738 0.024 0.000 0.911 28 Q HN 0.844 nan 8.270 nan 0.000 0.418 29 Q N -0.272 119.546 119.800 0.029 0.000 2.096 29 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 29 Q C 2.352 178.370 176.000 0.029 0.000 0.982 29 Q CA 1.443 57.261 55.803 0.026 0.000 0.850 29 Q CB -0.213 28.538 28.738 0.023 0.000 0.901 29 Q HN 0.655 nan 8.270 nan 0.000 0.422 30 L N 0.655 121.901 121.223 0.038 0.000 2.141 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 30 L C 2.735 179.630 176.870 0.042 0.000 1.094 30 L CA 1.429 56.295 54.840 0.044 0.000 0.763 30 L CB -0.809 41.288 42.059 0.063 0.000 0.908 30 L HN 0.329 nan 8.230 nan 0.000 0.437 31 S N 0.204 115.929 115.700 0.041 0.000 2.368 31 S HA -0.191 4.278 4.470 -0.000 0.000 0.224 31 S C 1.950 176.568 174.600 0.029 0.000 1.029 31 S CA 1.274 59.496 58.200 0.037 0.000 0.988 31 S CB -0.476 62.745 63.200 0.035 0.000 0.838 31 S HN 0.482 nan 8.310 nan 0.000 0.462 32 E N 0.373 120.588 120.200 0.025 0.000 2.516 32 E HA 0.187 4.536 4.350 -0.000 0.000 0.199 32 E C 1.503 178.114 176.600 0.018 0.000 1.069 32 E CA 1.221 57.633 56.400 0.020 0.000 0.876 32 E CB -0.854 28.857 29.700 0.017 0.000 0.843 32 E HN 0.758 nan 8.360 nan 0.000 0.530 33 T N -1.049 113.517 114.554 0.021 0.000 3.482 33 T HA 0.126 4.476 4.350 -0.000 0.000 0.195 33 T C 0.101 174.813 174.700 0.019 0.000 0.940 33 T CA 0.259 62.370 62.100 0.017 0.000 1.044 33 T CB 0.110 68.987 68.868 0.015 0.000 1.209 33 T HN 0.298 nan 8.240 nan 0.000 0.318 34 N N 2.749 121.463 118.700 0.023 0.000 3.170 34 N HA 0.324 5.064 4.740 -0.000 0.000 0.305 34 N C -2.384 173.149 175.510 0.039 0.000 1.499 34 N CA -2.170 50.894 53.050 0.023 0.000 1.110 34 N CB 1.035 39.531 38.487 0.015 0.000 1.390 34 N HN 0.133 nan 8.380 nan 0.000 0.508 35 P HA 0.100 nan 4.420 nan 0.000 0.225 35 P C 1.406 178.745 177.300 0.066 0.000 1.156 35 P CA 0.448 63.580 63.100 0.052 0.000 0.787 35 P CB 0.175 31.900 31.700 0.041 0.000 0.802 36 G N 0.088 108.922 108.800 0.056 0.000 2.469 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 36 G C 1.623 176.587 174.900 0.106 0.000 1.136 36 G CA 0.650 45.790 45.100 0.067 0.000 0.759 36 G HN 0.307 nan 8.290 nan 0.000 0.562 37 Q N -0.724 119.136 119.800 0.100 0.000 2.391 37 Q HA 0.308 4.648 4.340 -0.000 0.000 0.211 37 Q C 2.864 178.992 176.000 0.213 0.000 0.908 37 Q CA 0.461 56.355 55.803 0.152 0.000 0.920 37 Q CB 0.164 28.935 28.738 0.055 0.000 1.056 37 Q HN 0.447 nan 8.270 nan 0.000 0.523 38 A N 0.999 123.904 122.820 0.142 0.000 1.933 38 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 38 A C 2.279 179.944 177.584 0.135 0.000 1.175 38 A CA 1.733 53.847 52.037 0.129 0.000 0.628 38 A CB -1.143 17.907 19.000 0.084 0.000 0.814 38 A HN 0.392 nan 8.150 nan 0.000 0.444 39 I N -2.468 118.181 120.570 0.133 0.000 2.286 39 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 39 I C 2.434 178.639 176.117 0.147 0.000 1.115 39 I CA 2.129 63.498 61.300 0.116 0.000 1.392 39 I CB -1.810 36.252 38.000 0.102 0.000 1.065 39 I HN 0.779 nan 8.210 nan 0.000 0.418 40 W N 0.407 121.737 121.300 0.049 0.000 2.358 40 W HA -0.124 4.535 4.660 -0.001 0.000 0.303 40 W C 1.974 178.555 176.519 0.104 0.000 1.208 40 W CA 2.082 59.466 57.345 0.065 0.000 1.274 40 W CB -0.223 29.261 29.460 0.041 0.000 1.138 40 W HN 0.309 nan 8.180 nan 0.000 0.515 41 L N 1.222 122.533 121.223 0.146 0.000 2.046 41 L HA 0.038 4.377 4.340 -0.000 0.000 0.208 41 L C 2.559 179.399 176.870 -0.050 0.000 1.077 41 L CA 2.541 57.387 54.840 0.011 0.000 0.747 41 L CB -1.554 40.610 42.059 0.175 0.000 0.896 41 L HN 0.128 nan 8.230 nan 0.000 0.432 42 G N -1.190 107.605 108.800 -0.009 0.000 2.491 42 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.218 42 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.218 42 G C 1.448 176.292 174.900 -0.093 0.000 1.180 42 G CA 1.457 46.545 45.100 -0.021 0.000 0.774 42 G HN 0.510 nan 8.290 nan 0.000 0.562 43 E N 0.129 120.237 120.200 -0.154 0.000 2.160 43 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 43 E C 2.073 178.484 176.600 -0.316 0.000 0.991 43 E CA 1.414 57.688 56.400 -0.209 0.000 0.810 43 E CB -0.584 29.009 29.700 -0.177 0.000 0.742 43 E HN 0.570 nan 8.360 nan 0.000 0.466 44 F N 1.093 120.626 119.950 -0.695 0.000 2.118 44 F HA 0.188 4.715 4.527 -0.001 0.000 0.293 44 F C 2.966 178.610 175.800 -0.260 0.000 1.102 44 F CA 1.985 59.600 58.000 -0.641 0.000 1.247 44 F CB -0.393 37.880 39.000 -1.213 0.000 1.017 44 F HN 0.249 nan 8.300 nan 0.000 0.475 45 S N 0.700 116.396 115.700 -0.007 0.000 2.462 45 S HA -0.206 4.264 4.470 -0.000 0.000 0.243 45 S C 2.012 176.595 174.600 -0.029 0.000 1.003 45 S CA 2.009 60.289 58.200 0.134 0.000 0.970 45 S CB -1.150 62.182 63.200 0.220 0.000 0.762 45 S HN 0.502 nan 8.310 nan 0.000 0.510 46 K N 1.416 121.740 120.400 -0.127 0.000 2.031 46 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 46 K C 2.084 178.558 176.600 -0.209 0.000 1.049 46 K CA 1.212 57.419 56.287 -0.134 0.000 0.939 46 K CB -0.611 31.815 32.500 -0.124 0.000 0.717 46 K HN 0.723 nan 8.250 nan 0.000 0.438 47 R N -0.326 119.968 120.500 -0.343 0.000 2.276 47 R HA 0.084 4.423 4.340 -0.000 0.000 0.203 47 R C -0.064 175.766 176.300 -0.783 0.000 1.017 47 R CA 0.287 56.071 56.100 -0.526 0.000 1.010 47 R CB 0.051 29.995 30.300 -0.593 0.000 0.900 47 R HN 0.534 nan 8.270 nan 0.000 0.469 48 H N 0.716 119.546 119.070 -0.400 0.000 2.717 48 H HA 0.276 4.832 4.556 -0.001 0.000 0.366 48 H C -2.508 172.800 175.328 -0.034 0.000 1.132 48 H CA -2.333 53.536 56.048 -0.298 0.000 1.180 48 H CB 2.467 31.859 29.762 -0.617 0.000 1.678 48 H HN -0.118 nan 8.280 nan 0.000 0.537 49 P HA 0.190 nan 4.420 nan 0.000 0.288 49 P C 0.806 178.223 177.300 0.195 0.000 1.363 49 P CA -0.262 62.914 63.100 0.127 0.000 0.837 49 P CB 0.739 32.476 31.700 0.063 0.000 0.981 50 I N 3.155 123.805 120.570 0.132 0.000 2.756 50 I HA -0.257 3.913 4.170 -0.000 0.000 0.262 50 I C 2.355 178.430 176.117 -0.069 0.000 1.225 50 I CA 1.581 62.827 61.300 -0.089 0.000 1.472 50 I CB -0.191 37.621 38.000 -0.313 0.000 1.094 50 I HN 0.299 nan 8.210 nan 0.000 0.454 51 Q N 0.758 120.552 119.800 -0.010 0.000 2.224 51 Q HA 0.006 4.345 4.340 -0.000 0.000 0.203 51 Q C 1.341 177.346 176.000 0.008 0.000 0.970 51 Q CA 1.473 57.269 55.803 -0.010 0.000 0.865 51 Q CB -1.161 27.575 28.738 -0.004 0.000 0.922 51 Q HN 0.730 nan 8.270 nan 0.000 0.445 52 E N 0.381 120.605 120.200 0.040 0.000 2.167 52 E HA 0.512 4.862 4.350 -0.000 0.000 0.247 52 E C 0.927 177.580 176.600 0.089 0.000 0.961 52 E CA 0.130 56.563 56.400 0.055 0.000 0.797 52 E CB 0.105 29.843 29.700 0.063 0.000 1.182 52 E HN 0.508 nan 8.360 nan 0.000 0.437 53 S N 1.519 117.251 115.700 0.054 0.000 2.338 53 S HA -0.135 4.334 4.470 -0.000 0.000 0.218 53 S C 1.246 175.919 174.600 0.122 0.000 1.032 53 S CA 1.315 59.553 58.200 0.064 0.000 0.999 53 S CB -0.064 63.141 63.200 0.007 0.000 0.905 53 S HN 0.752 nan 8.310 nan 0.000 0.439 54 D N 0.787 121.235 120.400 0.080 0.000 2.393 54 D HA -0.021 4.618 4.640 -0.000 0.000 0.220 54 D C 1.330 177.686 176.300 0.094 0.000 0.974 54 D CA 0.548 54.593 54.000 0.076 0.000 0.931 54 D CB -0.128 40.701 40.800 0.048 0.000 0.889 54 D HN 0.269 nan 8.370 nan 0.000 0.512 55 L N -1.804 119.493 121.223 0.124 0.000 2.467 55 L HA 0.083 4.423 4.340 -0.000 0.000 0.213 55 L C 1.828 178.798 176.870 0.167 0.000 1.053 55 L CA 0.025 54.939 54.840 0.124 0.000 0.847 55 L CB -0.215 41.910 42.059 0.111 0.000 1.075 55 L HN -0.014 nan 8.230 nan 0.000 0.479 56 Y N 0.476 120.827 120.300 0.085 0.000 2.165 56 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 56 Y C 2.100 178.089 175.900 0.149 0.000 1.155 56 Y CA 1.672 59.853 58.100 0.135 0.000 1.164 56 Y CB 0.035 38.581 38.460 0.143 0.000 0.978 56 Y HN 0.023 nan 8.280 nan 0.000 0.513 57 L N 0.040 121.466 121.223 0.337 0.000 1.973 57 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 57 L C 2.431 179.336 176.870 0.057 0.000 1.073 57 L CA 1.751 56.700 54.840 0.181 0.000 0.746 57 L CB -0.757 41.395 42.059 0.154 0.000 0.891 57 L HN 0.149 nan 8.230 nan 0.000 0.433 58 E N 0.082 120.319 120.200 0.063 0.000 2.169 58 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 58 E C 2.133 178.743 176.600 0.016 0.000 1.016 58 E CA 1.429 57.850 56.400 0.034 0.000 0.817 58 E CB -0.213 29.512 29.700 0.043 0.000 0.736 58 E HN 0.535 nan 8.360 nan 0.000 0.462 59 A N 1.093 123.918 122.820 0.008 0.000 1.835 59 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 59 A C 2.150 179.728 177.584 -0.010 0.000 1.199 59 A CA 1.718 53.743 52.037 -0.020 0.000 0.615 59 A CB -0.619 18.251 19.000 -0.216 0.000 0.838 59 A HN 0.274 nan 8.150 nan 0.000 0.444 60 M N -1.267 118.254 119.600 -0.132 0.000 2.346 60 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 60 M C 2.173 178.375 176.300 -0.164 0.000 1.064 60 M CA 1.592 56.656 55.300 -0.394 0.000 1.083 60 M CB -0.214 31.948 32.600 -0.730 0.000 1.399 60 M HN 0.596 nan 8.290 nan 0.000 0.435 61 M N 0.312 119.860 119.600 -0.087 0.000 2.082 61 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 61 M C 1.813 178.088 176.300 -0.041 0.000 1.071 61 M CA 1.982 57.251 55.300 -0.052 0.000 1.103 61 M CB -0.541 32.046 32.600 -0.021 0.000 1.307 61 M HN 0.385 nan 8.290 nan 0.000 0.409 62 L N -0.552 120.664 121.223 -0.013 0.000 2.869 62 L HA -0.001 4.339 4.340 -0.000 0.000 0.259 62 L C 1.202 178.082 176.870 0.017 0.000 1.162 62 L CA 1.650 56.494 54.840 0.007 0.000 0.975 62 L CB -1.762 40.316 42.059 0.032 0.000 1.217 62 L HN 0.618 nan 8.230 nan 0.000 0.418 63 E N -1.395 118.794 120.200 -0.018 0.000 2.521 63 E HA 0.095 4.444 4.350 -0.000 0.000 0.199 63 E C -0.373 176.117 176.600 -0.185 0.000 1.006 63 E CA 0.363 56.747 56.400 -0.026 0.000 1.630 63 E CB 0.519 30.309 29.700 0.150 0.000 2.725 63 E HN 0.566 nan 8.360 nan 0.000 1.103 64 N N 0.812 119.383 118.700 -0.214 0.000 2.732 64 N HA 0.149 4.888 4.740 -0.000 0.000 0.247 64 N C -0.348 175.056 175.510 -0.176 0.000 1.305 64 N CA 0.047 52.924 53.050 -0.288 0.000 0.762 64 N CB 1.105 39.268 38.487 -0.539 0.000 1.361 64 N HN -0.097 nan 8.380 nan 0.000 0.545 65 K N 0.846 121.170 120.400 -0.127 0.000 2.057 65 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 65 K C 1.340 177.896 176.600 -0.075 0.000 1.049 65 K CA 1.141 57.377 56.287 -0.084 0.000 0.931 65 K CB 0.124 32.586 32.500 -0.064 0.000 0.714 65 K HN 0.536 nan 8.250 nan 0.000 0.440 66 E N 0.042 120.191 120.200 -0.085 0.000 2.171 66 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 66 E C 1.627 178.195 176.600 -0.053 0.000 0.997 66 E CA 0.872 57.233 56.400 -0.066 0.000 0.810 66 E CB 0.080 29.736 29.700 -0.074 0.000 0.738 66 E HN 0.069 nan 8.360 nan 0.000 0.467 67 L N -0.033 121.150 121.223 -0.066 0.000 2.049 67 L HA -0.110 4.229 4.340 -0.000 0.000 0.203 67 L C 2.389 179.253 176.870 -0.009 0.000 1.074 67 L CA 1.010 55.832 54.840 -0.029 0.000 0.749 67 L CB -0.894 41.155 42.059 -0.016 0.000 0.907 67 L HN -0.029 nan 8.230 nan 0.000 0.439 68 V N 0.020 119.918 119.914 -0.026 0.000 2.250 68 V HA -0.390 3.729 4.120 -0.000 0.000 0.253 68 V C 2.656 178.753 176.094 0.005 0.000 1.065 68 V CA 2.283 64.581 62.300 -0.004 0.000 1.039 68 V CB -0.623 31.188 31.823 -0.020 0.000 0.647 68 V HN 0.400 nan 8.190 nan 0.000 0.446 69 L N -1.027 120.190 121.223 -0.009 0.000 2.079 69 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 69 L C 2.737 179.607 176.870 -0.001 0.000 1.081 69 L CA 1.860 56.696 54.840 -0.006 0.000 0.752 69 L CB -0.473 41.578 42.059 -0.015 0.000 0.896 69 L HN 0.278 nan 8.230 nan 0.000 0.433 70 R N 0.166 120.666 120.500 0.000 0.000 2.075 70 R HA -0.085 4.254 4.340 -0.000 0.000 0.226 70 R C 2.311 178.619 176.300 0.013 0.000 1.114 70 R CA 0.955 57.058 56.100 0.005 0.000 0.972 70 R CB -0.093 30.210 30.300 0.005 0.000 0.869 70 R HN 0.248 nan 8.270 nan 0.000 0.437 71 I N 1.172 121.756 120.570 0.023 0.000 2.091 71 I HA -0.383 3.786 4.170 -0.000 0.000 0.239 71 I C 2.180 178.307 176.117 0.017 0.000 1.061 71 I CA 1.563 62.880 61.300 0.028 0.000 1.317 71 I CB -0.446 37.586 38.000 0.053 0.000 1.031 71 I HN 0.202 nan 8.210 nan 0.000 0.401 72 L N -0.069 121.164 121.223 0.017 0.000 2.051 72 L HA -0.290 4.050 4.340 -0.000 0.000 0.214 72 L C 2.615 179.487 176.870 0.003 0.000 1.076 72 L CA 1.847 56.693 54.840 0.010 0.000 0.758 72 L CB -1.360 40.705 42.059 0.010 0.000 0.890 72 L HN 0.327 nan 8.230 nan 0.000 0.433 73 T N -0.604 113.951 114.554 0.003 0.000 2.708 73 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 73 T C 1.999 176.699 174.700 -0.001 0.000 1.037 73 T CA 1.399 63.499 62.100 0.000 0.000 1.146 73 T CB -0.122 68.746 68.868 0.000 0.000 0.865 73 T HN 0.079 nan 8.240 nan 0.000 0.435 74 V N 2.427 122.343 119.914 0.002 0.000 2.379 74 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 74 V C 2.617 178.709 176.094 -0.003 0.000 1.044 74 V CA 1.873 64.174 62.300 0.002 0.000 1.036 74 V CB -0.651 31.177 31.823 0.007 0.000 0.664 74 V HN 0.519 nan 8.190 nan 0.000 0.453 75 R N 0.934 121.431 120.500 -0.004 0.000 2.152 75 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 75 R C 2.016 178.307 176.300 -0.015 0.000 1.117 75 R CA 2.140 58.233 56.100 -0.011 0.000 0.981 75 R CB -0.398 29.894 30.300 -0.013 0.000 0.870 75 R HN 0.646 nan 8.270 nan 0.000 0.451 76 E N 0.423 120.615 120.200 -0.013 0.000 2.140 76 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 76 E C 1.184 177.772 176.600 -0.020 0.000 0.973 76 E CA 0.364 56.754 56.400 -0.017 0.000 0.829 76 E CB 0.128 29.820 29.700 -0.013 0.000 0.781 76 E HN 0.372 nan 8.360 nan 0.000 0.466 77 N N 1.287 119.979 118.700 -0.014 0.000 2.025 77 N HA -0.195 4.545 4.740 -0.000 0.000 0.194 77 N C 2.100 177.598 175.510 -0.020 0.000 1.044 77 N CA 1.121 54.163 53.050 -0.014 0.000 0.851 77 N CB -0.564 37.919 38.487 -0.006 0.000 1.036 77 N HN 0.200 nan 8.380 nan 0.000 0.422 78 L N 1.032 122.245 121.223 -0.016 0.000 1.991 78 L HA -0.287 4.052 4.340 -0.000 0.000 0.221 78 L C 2.502 179.350 176.870 -0.036 0.000 1.079 78 L CA 1.748 56.577 54.840 -0.019 0.000 0.778 78 L CB -0.766 41.285 42.059 -0.014 0.000 0.893 78 L HN 0.167 nan 8.230 nan 0.000 0.437 79 A N -0.058 122.739 122.820 -0.039 0.000 1.884 79 A HA -0.343 3.976 4.320 -0.000 0.000 0.219 79 A C 2.397 179.935 177.584 -0.077 0.000 1.197 79 A CA 2.908 54.913 52.037 -0.053 0.000 0.637 79 A CB -1.176 17.798 19.000 -0.043 0.000 0.827 79 A HN 0.516 nan 8.150 nan 0.000 0.450 80 E N -1.165 118.995 120.200 -0.067 0.000 2.085 80 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 80 E C 2.140 178.664 176.600 -0.127 0.000 0.994 80 E CA 1.696 58.046 56.400 -0.084 0.000 0.801 80 E CB -1.504 28.163 29.700 -0.055 0.000 0.743 80 E HN 0.878 nan 8.360 nan 0.000 0.453 81 G N -1.320 107.423 108.800 -0.096 0.000 3.026 81 G HA2 0.276 4.236 3.960 -0.000 0.000 0.208 81 G HA3 0.276 4.236 3.960 -0.000 0.000 0.208 81 G C 1.141 175.958 174.900 -0.139 0.000 1.169 81 G CA 0.881 45.926 45.100 -0.091 0.000 0.788 81 G HN 0.442 nan 8.290 nan 0.000 0.533 82 V N -1.093 118.693 119.914 -0.214 0.000 3.154 82 V HA 0.127 4.246 4.120 -0.000 0.000 0.221 82 V C 1.989 177.925 176.094 -0.263 0.000 1.504 82 V CA -0.050 62.141 62.300 -0.182 0.000 1.243 82 V CB -0.047 31.753 31.823 -0.039 0.000 1.115 82 V HN 0.190 nan 8.190 nan 0.000 0.481 83 L N 2.040 123.139 121.223 -0.207 0.000 2.197 83 L HA -0.183 4.156 4.340 -0.000 0.000 0.215 83 L C 2.526 179.278 176.870 -0.198 0.000 1.095 83 L CA 2.979 57.723 54.840 -0.160 0.000 0.764 83 L CB -0.721 41.266 42.059 -0.120 0.000 0.897 83 L HN 0.585 nan 8.230 nan 0.000 0.436 84 E N -0.919 119.064 120.200 -0.361 0.000 2.046 84 E HA -0.170 4.179 4.350 -0.000 0.000 0.190 84 E C 1.742 178.235 176.600 -0.179 0.000 0.982 84 E CA 1.338 57.552 56.400 -0.311 0.000 0.800 84 E CB -1.220 28.247 29.700 -0.388 0.000 0.756 84 E HN 0.610 nan 8.360 nan 0.000 0.449 85 F N 0.151 120.100 119.950 -0.003 0.000 2.716 85 F HA 0.236 4.763 4.527 -0.001 0.000 0.301 85 F C 1.572 177.369 175.800 -0.003 0.000 1.210 85 F CA -0.573 57.426 58.000 -0.002 0.000 1.422 85 F CB 0.126 39.124 39.000 -0.002 0.000 1.073 85 F HN 0.107 nan 8.300 nan 0.000 0.525 86 L N 1.003 122.276 121.223 0.083 0.000 2.265 86 L HA 0.181 4.521 4.340 -0.000 0.000 0.195 86 L C -0.446 176.450 176.870 0.044 0.000 1.083 86 L CA 0.869 55.741 54.840 0.053 0.000 0.798 86 L CB -1.618 40.443 42.059 0.002 0.000 0.989 86 L HN -0.154 nan 8.230 nan 0.000 0.472 87 P HA -0.215 nan 4.420 nan 0.000 0.216 87 P C 1.344 178.664 177.300 0.035 0.000 1.150 87 P CA 1.441 64.554 63.100 0.022 0.000 0.843 87 P CB 0.141 31.851 31.700 0.016 0.000 0.787 88 E N -1.476 118.757 120.200 0.055 0.000 2.152 88 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 88 E C 1.907 178.535 176.600 0.047 0.000 0.983 88 E CA 0.779 57.211 56.400 0.053 0.000 0.818 88 E CB -0.267 29.478 29.700 0.074 0.000 0.758 88 E HN 0.190 nan 8.360 nan 0.000 0.467 89 M N -0.450 119.185 119.600 0.058 0.000 2.236 89 M HA -0.102 4.378 4.480 -0.000 0.000 0.266 89 M C 2.077 178.397 176.300 0.032 0.000 1.070 89 M CA 0.730 56.058 55.300 0.047 0.000 1.137 89 M CB 0.405 33.043 32.600 0.064 0.000 1.378 89 M HN 0.045 nan 8.290 nan 0.000 0.426 90 V N 0.012 119.944 119.914 0.030 0.000 2.407 90 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 90 V C 2.177 178.282 176.094 0.019 0.000 1.041 90 V CA 1.140 63.452 62.300 0.021 0.000 1.040 90 V CB -0.600 31.232 31.823 0.015 0.000 0.671 90 V HN 0.362 nan 8.190 nan 0.000 0.455 91 L N 0.316 121.550 121.223 0.019 0.000 2.012 91 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 91 L C 2.772 179.653 176.870 0.018 0.000 1.073 91 L CA 2.298 57.148 54.840 0.018 0.000 0.748 91 L CB -0.542 41.528 42.059 0.018 0.000 0.891 91 L HN 0.398 nan 8.230 nan 0.000 0.431 92 S N -1.070 114.641 115.700 0.019 0.000 2.359 92 S HA -0.325 4.144 4.470 -0.000 0.000 0.222 92 S C 1.993 176.602 174.600 0.014 0.000 1.038 92 S CA 2.010 60.219 58.200 0.015 0.000 1.051 92 S CB -0.330 62.878 63.200 0.013 0.000 0.944 92 S HN 0.620 nan 8.310 nan 0.000 0.433 93 Q N 0.063 119.873 119.800 0.016 0.000 2.096 93 Q HA -0.056 4.283 4.340 -0.000 0.000 0.204 93 Q C 2.280 178.293 176.000 0.023 0.000 0.982 93 Q CA 1.898 57.711 55.803 0.016 0.000 0.850 93 Q CB -0.309 28.439 28.738 0.018 0.000 0.901 93 Q HN 0.620 nan 8.270 nan 0.000 0.422 94 I N 0.632 121.217 120.570 0.025 0.000 2.226 94 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 94 I C 2.801 178.938 176.117 0.035 0.000 1.100 94 I CA 1.630 62.950 61.300 0.033 0.000 1.374 94 I CB -0.421 37.594 38.000 0.025 0.000 1.057 94 I HN 0.215 nan 8.210 nan 0.000 0.413 95 K N 0.236 120.651 120.400 0.025 0.000 2.026 95 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 95 K C 1.959 178.572 176.600 0.021 0.000 1.048 95 K CA 1.703 58.004 56.287 0.023 0.000 0.929 95 K CB -1.076 31.434 32.500 0.017 0.000 0.713 95 K HN 0.446 nan 8.250 nan 0.000 0.439 96 Q N -0.205 119.603 119.800 0.014 0.000 2.124 96 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 96 Q C 2.448 178.446 176.000 -0.003 0.000 0.977 96 Q CA 1.808 57.612 55.803 0.003 0.000 0.850 96 Q CB -0.135 28.601 28.738 -0.003 0.000 0.901 96 Q HN 0.668 nan 8.270 nan 0.000 0.429 97 S N 0.179 115.890 115.700 0.018 0.000 2.335 97 S HA -0.122 4.348 4.470 -0.000 0.000 0.217 97 S C 1.609 176.265 174.600 0.095 0.000 1.032 97 S CA 1.153 59.372 58.200 0.031 0.000 0.985 97 S CB -0.204 63.060 63.200 0.107 0.000 0.896 97 S HN 0.420 nan 8.310 nan 0.000 0.445 98 N N 1.404 120.174 118.700 0.117 0.000 2.069 98 N HA -0.110 4.630 4.740 -0.000 0.000 0.196 98 N C 1.754 177.317 175.510 0.088 0.000 1.024 98 N CA 1.608 54.727 53.050 0.115 0.000 0.869 98 N CB -1.350 37.176 38.487 0.064 0.000 1.035 98 N HN 0.536 nan 8.380 nan 0.000 0.434 99 G N 1.228 110.055 108.800 0.045 0.000 2.545 99 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.217 99 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.217 99 G C 1.502 176.409 174.900 0.011 0.000 1.218 99 G CA 0.947 46.061 45.100 0.023 0.000 0.787 99 G HN 0.294 nan 8.290 nan 0.000 0.571 100 N N 0.300 118.982 118.700 -0.029 0.000 2.132 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 100 N C 1.877 177.334 175.510 -0.090 0.000 1.015 100 N CA 1.191 54.189 53.050 -0.088 0.000 0.864 100 N CB -0.481 37.907 38.487 -0.165 0.000 1.006 100 N HN 0.407 nan 8.380 nan 0.000 0.430 101 H N 0.288 119.359 119.070 0.001 0.000 2.428 101 H HA 0.119 4.675 4.556 -0.001 0.000 0.296 101 H C 2.035 177.364 175.328 0.001 0.000 1.062 101 H CA 0.787 56.835 56.048 0.001 0.000 1.350 101 H CB 0.278 30.041 29.762 0.001 0.000 1.403 101 H HN 0.217 nan 8.280 nan 0.000 0.533 102 R N 0.384 120.958 120.500 0.123 0.000 2.062 102 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 102 R C 2.589 178.915 176.300 0.043 0.000 1.128 102 R CA 0.662 56.803 56.100 0.068 0.000 0.960 102 R CB 0.140 30.470 30.300 0.049 0.000 0.855 102 R HN 0.225 nan 8.270 nan 0.000 0.432 103 R N 0.126 120.643 120.500 0.029 0.000 2.122 103 R HA -0.184 4.155 4.340 -0.000 0.000 0.236 103 R C 2.391 178.702 176.300 0.019 0.000 1.129 103 R CA 1.922 58.031 56.100 0.015 0.000 0.925 103 R CB -1.246 29.055 30.300 0.001 0.000 0.850 103 R HN 0.160 nan 8.270 nan 0.000 0.431 104 S N 0.995 116.707 115.700 0.020 0.000 2.372 104 S HA -0.168 4.301 4.470 -0.000 0.000 0.227 104 S C 1.928 176.550 174.600 0.036 0.000 1.044 104 S CA 1.632 59.847 58.200 0.025 0.000 1.050 104 S CB -0.270 62.947 63.200 0.029 0.000 0.901 104 S HN 0.305 nan 8.310 nan 0.000 0.447 105 L N 1.554 122.807 121.223 0.050 0.000 2.005 105 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 105 L C 2.064 178.949 176.870 0.025 0.000 1.072 105 L CA 1.796 56.660 54.840 0.039 0.000 0.744 105 L CB -1.166 40.919 42.059 0.043 0.000 0.895 105 L HN 0.417 nan 8.230 nan 0.000 0.433 106 L N 0.058 121.294 121.223 0.023 0.000 2.201 106 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 106 L C 2.944 179.822 176.870 0.012 0.000 1.105 106 L CA 1.289 56.138 54.840 0.016 0.000 0.775 106 L CB -1.394 40.673 42.059 0.015 0.000 0.913 106 L HN 0.507 nan 8.230 nan 0.000 0.440 107 E N 0.972 121.180 120.200 0.013 0.000 2.017 107 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 107 E C 2.554 179.160 176.600 0.010 0.000 0.997 107 E CA 1.978 58.384 56.400 0.010 0.000 0.804 107 E CB -1.031 28.674 29.700 0.008 0.000 0.757 107 E HN 0.527 nan 8.360 nan 0.000 0.448 108 R N 0.297 120.805 120.500 0.013 0.000 2.211 108 R HA 0.118 4.458 4.340 -0.000 0.000 0.240 108 R C 2.577 178.883 176.300 0.010 0.000 1.144 108 R CA 1.529 57.636 56.100 0.012 0.000 0.992 108 R CB -1.421 28.888 30.300 0.016 0.000 0.869 108 R HN 0.553 nan 8.270 nan 0.000 0.462 109 L N 0.871 122.100 121.223 0.010 0.000 2.046 109 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 109 L C 1.699 178.573 176.870 0.006 0.000 1.077 109 L CA 1.766 56.610 54.840 0.008 0.000 0.747 109 L CB -0.315 41.749 42.059 0.008 0.000 0.896 109 L HN 0.703 nan 8.230 nan 0.000 0.432 110 T N 0.000 114.557 114.554 0.006 0.000 3.816 110 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 110 T CA 0.000 62.103 62.100 0.004 0.000 1.349 110 T CB 0.000 68.871 68.868 0.004 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658