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 3d5b_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.687 174.700 -0.022 0.000 1.109 3 T CA 0.000 62.103 62.100 0.006 0.000 1.349 3 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 4 A N 1.539 124.340 122.820 -0.031 0.000 2.010 4 A HA 0.391 4.711 4.320 -0.000 0.000 0.193 4 A C 1.008 178.481 177.584 -0.186 0.000 1.659 4 A CA -0.217 51.736 52.037 -0.140 0.000 1.175 4 A CB -0.280 18.572 19.000 -0.245 0.000 1.301 4 A HN 0.704 nan 8.150 nan 0.000 0.448 5 Y N 1.606 121.868 120.300 -0.062 0.000 2.632 5 Y HA -0.028 4.522 4.550 -0.000 0.000 0.301 5 Y C 1.016 176.886 175.900 -0.048 0.000 1.172 5 Y CA 0.849 58.901 58.100 -0.079 0.000 1.328 5 Y CB 0.168 38.571 38.460 -0.096 0.000 1.016 5 Y HN 0.272 nan 8.280 nan 0.000 0.529 6 D N -1.139 119.305 120.400 0.074 0.000 2.340 6 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 6 D C 1.891 178.209 176.300 0.031 0.000 1.039 6 D CA 0.472 54.495 54.000 0.038 0.000 0.866 6 D CB 0.346 41.142 40.800 -0.007 0.000 0.913 6 D HN 0.219 nan 8.370 nan 0.000 0.523 7 V N 0.624 120.560 119.914 0.037 0.000 2.403 7 V HA -0.025 4.095 4.120 -0.000 0.000 0.239 7 V C 0.816 176.990 176.094 0.135 0.000 1.041 7 V CA 0.380 62.730 62.300 0.085 0.000 1.051 7 V CB 0.130 31.991 31.823 0.064 0.000 0.704 7 V HN 0.016 nan 8.190 nan 0.000 0.472 8 I N 1.522 122.150 120.570 0.096 0.000 2.573 8 I HA 0.002 4.172 4.170 -0.000 0.000 0.295 8 I C 1.104 177.261 176.117 0.066 0.000 1.141 8 I CA 0.728 62.073 61.300 0.075 0.000 1.364 8 I CB -0.463 37.510 38.000 -0.046 0.000 1.447 8 I HN 0.139 nan 8.210 nan 0.000 0.571 9 L N 4.693 126.005 121.223 0.148 0.000 1.938 9 L HA 0.188 4.528 4.340 -0.000 0.000 0.212 9 L C 1.117 178.064 176.870 0.128 0.000 1.085 9 L CA 0.968 55.898 54.840 0.151 0.000 0.760 9 L CB -0.362 41.822 42.059 0.208 0.000 0.888 9 L HN 0.718 nan 8.230 nan 0.000 0.433 10 A N -1.790 121.161 122.820 0.220 0.000 2.589 10 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 10 A C -2.698 175.106 177.584 0.366 0.000 1.062 10 A CA -1.042 51.127 52.037 0.219 0.000 0.686 10 A CB 0.965 20.090 19.000 0.208 0.000 1.282 10 A HN -0.087 nan 8.150 nan 0.000 0.404 11 P HA 0.172 nan 4.420 nan 0.000 0.263 11 P C 0.168 177.689 177.300 0.369 0.000 1.195 11 P CA 0.219 63.536 63.100 0.361 0.000 0.762 11 P CB 0.712 32.571 31.700 0.265 0.000 0.799 12 V N 5.915 125.927 119.914 0.163 0.000 2.740 12 V HA 0.066 4.186 4.120 -0.000 0.000 0.303 12 V C -0.098 176.038 176.094 0.069 0.000 1.054 12 V CA 0.105 62.402 62.300 -0.005 0.000 1.106 12 V CB -0.140 31.328 31.823 -0.593 0.000 0.957 12 V HN 0.272 nan 8.190 nan 0.000 0.486 13 L N 7.119 128.432 121.223 0.150 0.000 2.426 13 L HA 0.571 4.911 4.340 -0.000 0.000 0.255 13 L C -0.054 176.774 176.870 -0.070 0.000 1.080 13 L CA 0.231 55.137 54.840 0.110 0.000 0.960 13 L CB 0.734 42.962 42.059 0.282 0.000 1.326 13 L HN 0.686 nan 8.230 nan 0.000 0.441 14 S N -0.086 115.272 115.700 -0.570 0.000 2.550 14 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 14 S C 0.502 174.713 174.600 -0.649 0.000 1.145 14 S CA -0.495 57.472 58.200 -0.388 0.000 0.852 14 S CB 1.766 64.834 63.200 -0.220 0.000 1.119 14 S HN 0.546 nan 8.310 nan 0.000 0.465 15 E N 2.117 122.262 120.200 -0.092 0.000 2.085 15 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 15 E C 1.596 178.124 176.600 -0.119 0.000 0.994 15 E CA 1.489 57.941 56.400 0.086 0.000 0.801 15 E CB -0.108 29.656 29.700 0.106 0.000 0.743 15 E HN 0.641 nan 8.360 nan 0.000 0.453 16 K N 0.057 120.345 120.400 -0.186 0.000 2.152 16 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 16 K C 1.913 178.299 176.600 -0.355 0.000 1.048 16 K CA 1.310 57.467 56.287 -0.218 0.000 0.933 16 K CB -0.103 32.283 32.500 -0.190 0.000 0.721 16 K HN 0.187 nan 8.250 nan 0.000 0.447 17 A N -0.317 122.178 122.820 -0.542 0.000 1.975 17 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 17 A C 1.568 178.477 177.584 -1.125 0.000 1.170 17 A CA 0.709 52.272 52.037 -0.791 0.000 0.656 17 A CB -0.415 18.110 19.000 -0.792 0.000 0.821 17 A HN 0.322 nan 8.150 nan 0.000 0.449 18 Y N -0.239 119.745 120.300 -0.526 0.000 2.286 18 Y HA 0.137 4.687 4.550 -0.000 0.000 0.293 18 Y C 2.776 178.555 175.900 -0.201 0.000 1.124 18 Y CA 0.123 58.030 58.100 -0.321 0.000 1.178 18 Y CB -0.867 37.609 38.460 0.026 0.000 1.010 18 Y HN 0.286 nan 8.280 nan 0.000 0.536 19 A N 0.126 122.909 122.820 -0.063 0.000 2.067 19 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 19 A C 2.542 180.058 177.584 -0.113 0.000 1.158 19 A CA 1.532 53.539 52.037 -0.050 0.000 0.661 19 A CB -1.284 17.682 19.000 -0.058 0.000 0.801 19 A HN 0.451 nan 8.150 nan 0.000 0.452 20 G N -1.334 107.308 108.800 -0.264 0.000 2.421 20 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 20 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 20 G C 1.359 176.159 174.900 -0.167 0.000 1.143 20 G CA 0.719 45.656 45.100 -0.272 0.000 0.784 20 G HN 0.539 nan 8.290 nan 0.000 0.541 21 F N 1.526 121.478 119.950 0.002 0.000 2.216 21 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 21 F C 3.074 178.876 175.800 0.003 0.000 1.085 21 F CA 0.276 58.313 58.000 0.062 0.000 1.326 21 F CB 0.063 39.202 39.000 0.232 0.000 1.027 21 F HN 0.238 nan 8.300 nan 0.000 0.497 22 A N -0.298 122.618 122.820 0.160 0.000 1.908 22 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 22 A C 1.339 178.929 177.584 0.010 0.000 1.181 22 A CA 1.337 53.420 52.037 0.077 0.000 0.627 22 A CB -0.521 18.507 19.000 0.046 0.000 0.818 22 A HN 0.313 nan 8.150 nan 0.000 0.445 23 E N -1.044 119.130 120.200 -0.042 0.000 3.218 23 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 23 E C 0.910 177.412 176.600 -0.163 0.000 1.393 23 E CA 0.331 56.677 56.400 -0.090 0.000 1.160 23 E CB 0.205 29.841 29.700 -0.107 0.000 1.272 23 E HN 0.090 nan 8.360 nan 0.000 0.720 24 G N 0.751 109.437 108.800 -0.190 0.000 3.782 24 G HA2 0.173 4.133 3.960 -0.000 0.000 0.288 24 G HA3 0.173 4.133 3.960 -0.000 0.000 0.288 24 G C -0.614 174.067 174.900 -0.365 0.000 1.300 24 G CA -0.162 44.769 45.100 -0.281 0.000 1.261 24 G HN 0.125 nan 8.290 nan 0.000 0.591 25 K N 0.987 121.145 120.400 -0.404 0.000 2.572 25 K HA 0.282 4.602 4.320 -0.000 0.000 0.244 25 K C -1.349 175.071 176.600 -0.301 0.000 0.965 25 K CA -0.571 55.522 56.287 -0.323 0.000 0.943 25 K CB 1.459 33.822 32.500 -0.229 0.000 1.154 25 K HN 0.290 nan 8.250 nan 0.000 0.447 26 Y N 1.352 121.626 120.300 -0.044 0.000 2.404 26 Y HA 0.153 4.703 4.550 -0.000 0.000 0.344 26 Y C 0.863 176.540 175.900 -0.373 0.000 0.970 26 Y CA -0.577 57.531 58.100 0.012 0.000 1.180 26 Y CB 1.627 40.119 38.460 0.054 0.000 1.138 26 Y HN 0.359 nan 8.280 nan 0.000 0.510 27 T N 5.176 119.605 114.554 -0.208 0.000 2.855 27 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 27 T C -0.945 173.494 174.700 -0.436 0.000 1.007 27 T CA -0.410 61.383 62.100 -0.512 0.000 1.009 27 T CB 0.378 68.998 68.868 -0.413 0.000 0.983 27 T HN 0.474 nan 8.240 nan 0.000 0.455 28 F N 0.327 120.194 119.950 -0.140 0.000 2.817 28 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 28 F C -1.731 173.946 175.800 -0.204 0.000 1.168 28 F CA -2.520 55.373 58.000 -0.178 0.000 0.911 28 F CB 0.333 39.353 39.000 0.034 0.000 1.337 28 F HN 0.525 nan 8.300 nan 0.000 0.464 29 W N 1.071 122.570 121.300 0.332 0.000 2.218 29 W HA 0.640 5.300 4.660 -0.000 0.000 0.326 29 W C -0.691 175.961 176.519 0.221 0.000 1.276 29 W CA -0.455 57.005 57.345 0.191 0.000 1.210 29 W CB 0.982 30.514 29.460 0.121 0.000 1.143 29 W HN 0.346 nan 8.180 nan 0.000 0.563 30 V N 1.319 121.466 119.914 0.389 0.000 3.007 30 V HA 0.123 4.243 4.120 -0.000 0.000 0.311 30 V C -0.373 175.853 176.094 0.221 0.000 1.120 30 V CA -1.421 61.049 62.300 0.284 0.000 0.980 30 V CB 1.666 33.627 31.823 0.230 0.000 1.033 30 V HN 0.528 nan 8.190 nan 0.000 0.429 31 H N 5.466 124.610 119.070 0.122 0.000 3.115 31 H HA 0.006 4.562 4.556 -0.000 0.000 0.324 31 H C -1.817 173.554 175.328 0.073 0.000 1.007 31 H CA 0.040 56.141 56.048 0.088 0.000 1.385 31 H CB 0.978 30.782 29.762 0.070 0.000 1.351 31 H HN 0.346 nan 8.280 nan 0.000 0.592 32 P HA -0.207 nan 4.420 nan 0.000 0.218 32 P C -0.560 176.657 177.300 -0.138 0.000 1.154 32 P CA 2.038 64.944 63.100 -0.324 0.000 0.872 32 P CB 0.217 31.688 31.700 -0.382 0.000 0.790 33 K N -0.280 120.051 120.400 -0.114 0.000 2.389 33 K HA 0.653 4.973 4.320 -0.000 0.000 0.261 33 K C -0.853 175.919 176.600 0.286 0.000 1.014 33 K CA -0.471 55.922 56.287 0.176 0.000 0.920 33 K CB 1.622 34.256 32.500 0.223 0.000 1.149 33 K HN -0.083 nan 8.250 nan 0.000 0.444 34 A N 2.237 125.150 122.820 0.156 0.000 2.511 34 A HA 0.272 4.592 4.320 -0.000 0.000 0.292 34 A C -0.601 177.030 177.584 0.078 0.000 1.045 34 A CA -0.794 51.322 52.037 0.131 0.000 0.870 34 A CB 0.981 20.074 19.000 0.155 0.000 1.361 34 A HN 0.453 nan 8.150 nan 0.000 0.396 35 T N 2.722 117.316 114.554 0.066 0.000 2.870 35 T HA 0.153 4.503 4.350 -0.000 0.000 0.300 35 T C 1.471 176.195 174.700 0.039 0.000 0.989 35 T CA 0.018 62.146 62.100 0.048 0.000 1.139 35 T CB 0.948 69.841 68.868 0.040 0.000 0.920 35 T HN 0.652 nan 8.240 nan 0.000 0.537 36 K N 1.694 122.111 120.400 0.028 0.000 2.189 36 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 36 K C 2.318 178.932 176.600 0.024 0.000 1.046 36 K CA 1.653 57.952 56.287 0.019 0.000 0.928 36 K CB -0.259 32.245 32.500 0.007 0.000 0.720 36 K HN 0.535 nan 8.250 nan 0.000 0.458 37 T N 1.212 115.780 114.554 0.023 0.000 2.701 37 T HA -0.174 4.176 4.350 -0.000 0.000 0.263 37 T C 1.813 176.528 174.700 0.025 0.000 1.040 37 T CA 1.717 63.830 62.100 0.021 0.000 1.147 37 T CB -0.203 68.676 68.868 0.018 0.000 0.865 37 T HN 0.545 nan 8.240 nan 0.000 0.426 38 E N 1.047 121.264 120.200 0.028 0.000 2.150 38 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 38 E C 1.982 178.604 176.600 0.037 0.000 0.985 38 E CA 0.849 57.265 56.400 0.026 0.000 0.814 38 E CB -0.325 29.391 29.700 0.027 0.000 0.752 38 E HN 0.303 nan 8.360 nan 0.000 0.466 39 I N 2.010 122.613 120.570 0.053 0.000 2.127 39 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 39 I C 2.521 178.688 176.117 0.083 0.000 1.075 39 I CA 1.459 62.808 61.300 0.082 0.000 1.334 39 I CB -1.396 36.652 38.000 0.080 0.000 1.040 39 I HN 0.159 nan 8.210 nan 0.000 0.405 40 K N 2.146 122.581 120.400 0.058 0.000 2.001 40 K HA -0.255 4.065 4.320 -0.000 0.000 0.223 40 K C 1.680 178.313 176.600 0.055 0.000 1.055 40 K CA 2.503 58.823 56.287 0.055 0.000 0.965 40 K CB -0.896 31.624 32.500 0.034 0.000 0.730 40 K HN 0.447 nan 8.250 nan 0.000 0.449 41 N N -0.278 118.441 118.700 0.032 0.000 2.348 41 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 41 N C 1.516 177.022 175.510 -0.005 0.000 1.019 41 N CA 0.529 53.586 53.050 0.012 0.000 0.880 41 N CB -0.152 38.335 38.487 -0.001 0.000 0.965 41 N HN 0.407 nan 8.380 nan 0.000 0.437 42 A N 0.942 123.769 122.820 0.013 0.000 1.821 42 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 42 A C 2.314 179.898 177.584 -0.001 0.000 1.214 42 A CA 1.122 53.149 52.037 -0.017 0.000 0.608 42 A CB -1.145 17.875 19.000 0.033 0.000 0.862 42 A HN 0.155 nan 8.150 nan 0.000 0.448 43 V N 0.383 120.384 119.914 0.145 0.000 2.490 43 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 43 V C 2.236 178.481 176.094 0.251 0.000 1.061 43 V CA 2.879 65.364 62.300 0.309 0.000 1.064 43 V CB -0.599 31.539 31.823 0.525 0.000 0.670 43 V HN 0.755 nan 8.190 nan 0.000 0.461 44 E N 0.285 120.573 120.200 0.146 0.000 2.021 44 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 44 E C 2.011 178.647 176.600 0.060 0.000 1.015 44 E CA 2.420 58.885 56.400 0.108 0.000 0.824 44 E CB -0.326 29.411 29.700 0.063 0.000 0.762 44 E HN 0.818 nan 8.360 nan 0.000 0.454 45 T N -2.231 112.313 114.554 -0.017 0.000 3.148 45 T HA 0.267 4.617 4.350 -0.000 0.000 0.253 45 T C 1.348 175.946 174.700 -0.169 0.000 1.134 45 T CA 0.529 62.586 62.100 -0.072 0.000 1.051 45 T CB 0.502 69.312 68.868 -0.097 0.000 0.959 45 T HN 0.218 nan 8.240 nan 0.000 0.525 46 A N 0.287 122.976 122.820 -0.218 0.000 2.095 46 A HA 0.540 4.860 4.320 -0.000 0.000 0.212 46 A C 1.101 178.276 177.584 -0.681 0.000 1.162 46 A CA -0.043 51.695 52.037 -0.498 0.000 0.753 46 A CB -0.171 18.474 19.000 -0.592 0.000 0.840 46 A HN 0.551 nan 8.150 nan 0.000 0.468 47 F N -1.075 118.887 119.950 0.020 0.000 2.859 47 F HA 0.262 4.789 4.527 -0.000 0.000 0.324 47 F C 0.632 176.451 175.800 0.031 0.000 1.158 47 F CA -0.313 57.703 58.000 0.027 0.000 1.147 47 F CB 0.450 39.466 39.000 0.026 0.000 1.137 47 F HN 0.084 nan 8.300 nan 0.000 0.516 48 K N -0.623 119.855 120.400 0.129 0.000 3.529 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.313 48 K C 0.056 176.721 176.600 0.108 0.000 1.316 48 K CA 1.047 57.390 56.287 0.093 0.000 0.988 48 K CB -2.097 30.453 32.500 0.082 0.000 1.252 48 K HN 0.259 nan 8.250 nan 0.000 0.438 49 V N -1.567 118.439 119.914 0.153 0.000 2.713 49 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 49 V C 0.142 176.308 176.094 0.120 0.000 1.052 49 V CA -0.970 61.413 62.300 0.139 0.000 0.967 49 V CB 2.138 34.065 31.823 0.173 0.000 1.019 49 V HN 0.047 nan 8.190 nan 0.000 0.459 50 K N 3.338 123.793 120.400 0.091 0.000 2.292 50 K HA 0.462 4.782 4.320 -0.000 0.000 0.270 50 K C -0.443 176.197 176.600 0.067 0.000 1.062 50 K CA -0.285 56.044 56.287 0.070 0.000 0.916 50 K CB 1.130 33.659 32.500 0.049 0.000 1.166 50 K HN 0.772 nan 8.250 nan 0.000 0.458 51 V N 2.964 122.921 119.914 0.073 0.000 3.611 51 V HA 0.049 4.169 4.120 -0.000 0.000 0.296 51 V C 1.417 177.528 176.094 0.029 0.000 1.091 51 V CA -0.229 62.105 62.300 0.056 0.000 1.103 51 V CB 1.016 32.876 31.823 0.062 0.000 1.157 51 V HN 0.579 nan 8.190 nan 0.000 0.471 52 V N -0.968 118.953 119.914 0.011 0.000 3.193 52 V HA 0.294 4.414 4.120 -0.000 0.000 0.237 52 V C 0.163 176.252 176.094 -0.009 0.000 1.447 52 V CA 0.459 62.759 62.300 0.000 0.000 1.227 52 V CB 0.460 32.279 31.823 -0.008 0.000 1.040 52 V HN 0.911 nan 8.190 nan 0.000 0.458 53 K N 0.506 120.895 120.400 -0.019 0.000 2.542 53 K HA 0.678 4.998 4.320 -0.000 0.000 0.259 53 K C -2.371 174.205 176.600 -0.040 0.000 0.932 53 K CA -0.294 55.977 56.287 -0.028 0.000 0.820 53 K CB 3.128 35.607 32.500 -0.036 0.000 1.345 53 K HN -0.068 nan 8.250 nan 0.000 0.432 54 V N 3.351 123.243 119.914 -0.038 0.000 2.686 54 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 54 V C -0.882 175.180 176.094 -0.054 0.000 1.065 54 V CA -0.904 61.365 62.300 -0.052 0.000 0.894 54 V CB 2.060 33.864 31.823 -0.032 0.000 1.004 54 V HN 0.859 nan 8.190 nan 0.000 0.424 55 N N 1.774 120.427 118.700 -0.078 0.000 2.335 55 N HA 0.758 5.498 4.740 -0.000 0.000 0.304 55 N C -0.870 174.590 175.510 -0.083 0.000 1.135 55 N CA -0.575 52.432 53.050 -0.072 0.000 0.817 55 N CB 2.769 41.208 38.487 -0.079 0.000 1.294 55 N HN 0.757 nan 8.380 nan 0.000 0.497 56 T N -1.168 113.348 114.554 -0.065 0.000 2.907 56 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 56 T C -0.845 173.817 174.700 -0.064 0.000 1.043 56 T CA -0.727 61.328 62.100 -0.075 0.000 1.003 56 T CB 1.333 70.161 68.868 -0.065 0.000 1.084 56 T HN 0.180 nan 8.240 nan 0.000 0.483 57 L N 2.383 123.557 121.223 -0.081 0.000 2.568 57 L HA 0.335 4.675 4.340 -0.000 0.000 0.262 57 L C -0.101 176.763 176.870 -0.010 0.000 0.980 57 L CA -0.675 54.146 54.840 -0.032 0.000 0.882 57 L CB 1.195 43.225 42.059 -0.047 0.000 1.198 57 L HN 0.748 nan 8.230 nan 0.000 0.425 58 H N 2.163 121.251 119.070 0.030 0.000 3.001 58 H HA 0.267 4.823 4.556 -0.000 0.000 0.334 58 H C -0.562 174.805 175.328 0.065 0.000 1.034 58 H CA 0.508 56.585 56.048 0.048 0.000 1.420 58 H CB 1.453 31.233 29.762 0.030 0.000 1.405 58 H HN 0.243 nan 8.280 nan 0.000 0.593 59 V N 6.413 126.458 119.914 0.219 0.000 2.340 59 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 59 V C 0.527 176.705 176.094 0.141 0.000 1.017 59 V CA -0.689 61.722 62.300 0.185 0.000 0.820 59 V CB 0.848 32.836 31.823 0.275 0.000 1.028 59 V HN 0.657 nan 8.190 nan 0.000 0.436 60 R N 2.883 123.444 120.500 0.101 0.000 2.473 60 R HA 0.198 4.538 4.340 -0.000 0.000 0.315 60 R C 0.997 177.325 176.300 0.047 0.000 0.972 60 R CA 0.265 56.402 56.100 0.061 0.000 1.047 60 R CB 0.583 30.907 30.300 0.040 0.000 0.932 60 R HN 0.884 nan 8.270 nan 0.000 0.411 61 G N 3.746 112.562 108.800 0.027 0.000 2.340 61 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.245 61 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.245 61 G C -0.021 174.884 174.900 0.008 0.000 1.294 61 G CA -0.439 44.664 45.100 0.005 0.000 0.896 61 G HN 0.520 nan 8.290 nan 0.000 0.522 62 K N 0.890 121.295 120.400 0.008 0.000 2.188 62 K HA 0.136 4.456 4.320 -0.000 0.000 0.246 62 K C -0.065 176.539 176.600 0.006 0.000 1.026 62 K CA 0.010 56.304 56.287 0.011 0.000 0.871 62 K CB 0.313 32.821 32.500 0.013 0.000 1.042 62 K HN 0.198 nan 8.250 nan 0.000 0.509 63 K N 2.448 122.853 120.400 0.009 0.000 2.499 63 K HA 0.166 4.486 4.320 -0.000 0.000 0.215 63 K C -0.189 176.418 176.600 0.011 0.000 1.041 63 K CA -0.257 56.035 56.287 0.009 0.000 1.031 63 K CB 0.877 33.383 32.500 0.010 0.000 1.479 63 K HN 0.429 nan 8.250 nan 0.000 0.518 64 K N 2.070 122.476 120.400 0.010 0.000 2.143 64 K HA 0.224 4.544 4.320 -0.000 0.000 0.239 64 K C 0.279 176.891 176.600 0.021 0.000 1.048 64 K CA -0.029 56.266 56.287 0.013 0.000 0.867 64 K CB 0.667 33.173 32.500 0.009 0.000 1.088 64 K HN 0.568 nan 8.250 nan 0.000 0.510 65 R N 0.643 121.159 120.500 0.027 0.000 2.728 65 R HA 0.457 4.797 4.340 -0.000 0.000 0.274 65 R C -2.071 174.259 176.300 0.050 0.000 1.030 65 R CA -0.882 55.244 56.100 0.042 0.000 0.876 65 R CB 0.449 30.772 30.300 0.038 0.000 1.259 65 R HN 0.637 nan 8.270 nan 0.000 0.468 66 L N 0.888 122.160 121.223 0.082 0.000 2.565 66 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 66 L C 0.275 177.239 176.870 0.157 0.000 0.932 66 L CA 0.638 55.533 54.840 0.092 0.000 0.878 66 L CB 1.880 43.985 42.059 0.077 0.000 1.333 66 L HN 1.158 nan 8.230 nan 0.000 0.409 67 G N 3.878 112.743 108.800 0.108 0.000 2.598 67 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 67 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 67 G C 0.165 175.044 174.900 -0.035 0.000 1.289 67 G CA 0.625 45.777 45.100 0.086 0.000 0.926 67 G HN 1.129 nan 8.290 nan 0.000 0.567 68 R N -0.636 119.708 120.500 -0.260 0.000 2.391 68 R HA 0.380 4.720 4.340 -0.000 0.000 0.225 68 R C -0.049 175.953 176.300 -0.496 0.000 1.079 68 R CA 0.452 56.319 56.100 -0.390 0.000 1.147 68 R CB -0.526 29.505 30.300 -0.448 0.000 1.103 68 R HN 0.468 nan 8.270 nan 0.000 0.499 69 Y N 0.344 120.643 120.300 -0.001 0.000 2.328 69 Y HA 0.292 4.842 4.550 -0.000 0.000 0.337 69 Y C 0.208 176.107 175.900 -0.002 0.000 0.966 69 Y CA -1.486 56.613 58.100 -0.001 0.000 1.136 69 Y CB 1.350 39.809 38.460 -0.002 0.000 1.170 69 Y HN -0.005 nan 8.280 nan 0.000 0.470 70 L N 3.274 124.574 121.223 0.129 0.000 2.485 70 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 70 L C 0.463 177.378 176.870 0.075 0.000 1.207 70 L CA 0.254 55.139 54.840 0.074 0.000 0.855 70 L CB 0.355 42.444 42.059 0.050 0.000 1.114 70 L HN 0.877 nan 8.230 nan 0.000 0.485 71 G N 4.064 112.893 108.800 0.049 0.000 2.513 71 G HA2 0.493 4.453 3.960 -0.000 0.000 0.317 71 G HA3 0.493 4.453 3.960 -0.000 0.000 0.317 71 G C -1.223 173.689 174.900 0.020 0.000 1.277 71 G CA -0.570 44.550 45.100 0.034 0.000 0.955 71 G HN 0.618 nan 8.290 nan 0.000 0.484 72 K N 2.685 123.092 120.400 0.012 0.000 2.646 72 K HA 0.231 4.551 4.320 -0.000 0.000 0.210 72 K C 0.378 176.976 176.600 -0.003 0.000 1.020 72 K CA -0.620 55.670 56.287 0.006 0.000 1.040 72 K CB 1.865 34.369 32.500 0.007 0.000 1.253 72 K HN 0.452 nan 8.250 nan 0.000 0.532 73 R N 2.171 122.667 120.500 -0.007 0.000 2.873 73 R HA 0.039 4.379 4.340 -0.000 0.000 0.267 73 R C -2.025 174.261 176.300 -0.023 0.000 1.009 73 R CA -0.739 55.349 56.100 -0.019 0.000 1.152 73 R CB -0.010 30.276 30.300 -0.025 0.000 1.047 73 R HN 0.321 nan 8.270 nan 0.000 0.470 74 P HA 0.163 nan 4.420 nan 0.000 0.284 74 P C -1.169 176.106 177.300 -0.041 0.000 1.258 74 P CA -0.426 62.652 63.100 -0.037 0.000 0.824 74 P CB 0.844 32.515 31.700 -0.049 0.000 1.038 75 D N 1.016 121.405 120.400 -0.019 0.000 2.414 75 D HA 0.455 5.095 4.640 -0.000 0.000 0.251 75 D C 0.665 176.961 176.300 -0.007 0.000 1.252 75 D CA 0.068 54.073 54.000 0.007 0.000 0.999 75 D CB 0.486 41.311 40.800 0.042 0.000 1.093 75 D HN 0.407 nan 8.370 nan 0.000 0.515 76 R N -1.518 119.014 120.500 0.053 0.000 2.741 76 R HA 0.516 4.856 4.340 -0.000 0.000 0.276 76 R C -1.414 174.980 176.300 0.157 0.000 1.028 76 R CA -1.149 54.993 56.100 0.069 0.000 0.865 76 R CB 1.134 31.408 30.300 -0.042 0.000 1.268 76 R HN 0.216 nan 8.270 nan 0.000 0.475 77 K N 1.519 122.020 120.400 0.167 0.000 2.450 77 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 77 K C -1.173 175.517 176.600 0.150 0.000 0.953 77 K CA -0.636 55.670 56.287 0.032 0.000 0.844 77 K CB 1.741 34.156 32.500 -0.141 0.000 1.103 77 K HN 0.506 nan 8.250 nan 0.000 0.429 78 K N 2.504 122.926 120.400 0.037 0.000 2.258 78 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 78 K C -1.291 175.213 176.600 -0.161 0.000 1.051 78 K CA -0.277 55.912 56.287 -0.164 0.000 0.923 78 K CB 1.181 33.519 32.500 -0.270 0.000 1.046 78 K HN 0.624 nan 8.250 nan 0.000 0.474 79 A N 5.572 128.283 122.820 -0.183 0.000 2.335 79 A HA 0.440 4.760 4.320 -0.000 0.000 0.304 79 A C -1.048 176.355 177.584 -0.303 0.000 1.118 79 A CA -0.795 51.142 52.037 -0.168 0.000 0.757 79 A CB 0.544 19.513 19.000 -0.052 0.000 1.188 79 A HN 0.864 nan 8.150 nan 0.000 0.460 80 I N 4.671 125.083 120.570 -0.263 0.000 2.355 80 I HA 0.600 4.770 4.170 -0.000 0.000 0.288 80 I C -0.378 175.597 176.117 -0.238 0.000 0.999 80 I CA -0.770 60.352 61.300 -0.297 0.000 1.163 80 I CB 1.195 39.045 38.000 -0.250 0.000 1.316 80 I HN 0.588 nan 8.210 nan 0.000 0.454 81 V N 4.601 124.352 119.914 -0.272 0.000 3.096 81 V HA 0.642 4.762 4.120 -0.000 0.000 0.319 81 V C -0.746 175.266 176.094 -0.136 0.000 1.082 81 V CA -0.459 61.742 62.300 -0.165 0.000 1.022 81 V CB 1.714 33.461 31.823 -0.127 0.000 1.103 81 V HN 0.873 nan 8.190 nan 0.000 0.455 82 Q N 2.366 122.114 119.800 -0.087 0.000 2.490 82 Q HA 0.532 4.872 4.340 -0.000 0.000 0.255 82 Q C -0.824 175.147 176.000 -0.048 0.000 0.997 82 Q CA -0.477 55.271 55.803 -0.092 0.000 0.709 82 Q CB 1.171 29.860 28.738 -0.083 0.000 1.255 82 Q HN 1.384 nan 8.270 nan 0.000 0.486 83 V N 1.261 121.150 119.914 -0.042 0.000 2.924 83 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 83 V C 0.647 176.739 176.094 -0.003 0.000 1.073 83 V CA -0.463 61.849 62.300 0.020 0.000 1.098 83 V CB 0.518 32.400 31.823 0.099 0.000 1.000 83 V HN 0.864 nan 8.190 nan 0.000 0.484 84 A N 5.431 128.263 122.820 0.020 0.000 2.584 84 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 84 A C -1.571 176.015 177.584 0.003 0.000 1.043 84 A CA -0.579 51.464 52.037 0.010 0.000 0.756 84 A CB -0.849 18.165 19.000 0.022 0.000 0.963 84 A HN 0.913 nan 8.150 nan 0.000 0.511 85 P HA 0.145 nan 4.420 nan 0.000 0.258 85 P C 0.684 177.985 177.300 0.002 0.000 1.214 85 P CA 1.492 64.584 63.100 -0.012 0.000 0.872 85 P CB 0.037 31.728 31.700 -0.015 0.000 0.890 86 G N 2.391 111.196 108.800 0.009 0.000 2.276 86 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.177 86 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.177 86 G C -0.283 174.640 174.900 0.037 0.000 1.017 86 G CA -0.339 44.773 45.100 0.020 0.000 0.750 86 G HN 0.662 nan 8.290 nan 0.000 0.506 87 Q N -0.420 119.411 119.800 0.052 0.000 2.605 87 Q HA 0.821 5.161 4.340 -0.000 0.000 0.296 87 Q C -0.832 175.255 176.000 0.146 0.000 1.056 87 Q CA -1.052 54.803 55.803 0.087 0.000 0.778 87 Q CB 1.989 30.782 28.738 0.092 0.000 1.497 87 Q HN 0.494 nan 8.270 nan 0.000 0.443 88 K N -0.422 120.092 120.400 0.190 0.000 2.607 88 K HA 0.500 4.820 4.320 -0.000 0.000 0.287 88 K C -1.335 175.322 176.600 0.094 0.000 0.996 88 K CA -0.949 55.520 56.287 0.303 0.000 0.876 88 K CB 1.326 33.951 32.500 0.208 0.000 1.496 88 K HN 0.475 nan 8.250 nan 0.000 0.415 89 I N 2.644 123.068 120.570 -0.243 0.000 2.412 89 I HA 0.149 4.319 4.170 -0.000 0.000 0.279 89 I C 0.675 176.569 176.117 -0.372 0.000 1.063 89 I CA -0.285 60.739 61.300 -0.460 0.000 1.193 89 I CB 0.349 37.771 38.000 -0.963 0.000 1.370 89 I HN 0.859 nan 8.210 nan 0.000 0.479 90 E N 3.390 123.491 120.200 -0.165 0.000 2.273 90 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 90 E C 2.001 178.511 176.600 -0.150 0.000 1.002 90 E CA 1.521 57.848 56.400 -0.121 0.000 0.828 90 E CB 0.390 30.059 29.700 -0.050 0.000 0.747 90 E HN 0.780 nan 8.360 nan 0.000 0.491 91 A N 0.847 123.568 122.820 -0.164 0.000 1.874 91 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 91 A C 2.101 179.544 177.584 -0.234 0.000 1.189 91 A CA 0.691 52.649 52.037 -0.131 0.000 0.615 91 A CB -0.426 18.565 19.000 -0.015 0.000 0.830 91 A HN 0.144 nan 8.150 nan 0.000 0.443 92 L N -0.149 120.813 121.223 -0.435 0.000 2.275 92 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 92 L C 2.234 178.714 176.870 -0.649 0.000 1.119 92 L CA 0.448 54.960 54.840 -0.547 0.000 0.790 92 L CB -0.345 41.229 42.059 -0.809 0.000 0.919 92 L HN 0.393 nan 8.230 nan 0.000 0.443 93 E N 0.435 120.332 120.200 -0.505 0.000 2.223 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.267 93 E C 1.161 177.621 176.600 -0.232 0.000 0.857 93 E CA 0.916 57.090 56.400 -0.376 0.000 1.467 93 E CB -0.885 28.697 29.700 -0.198 0.000 0.965 93 E HN 0.268 nan 8.360 nan 0.000 0.591 94 G N 0.000 108.720 108.800 -0.133 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925