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 3oi1_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 0.000 174.591 174.700 -0.181 0.000 1.109 3 T CA 0.000 62.000 62.100 -0.166 0.000 1.349 3 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 4 A N 1.928 124.614 122.820 -0.223 0.000 2.631 4 A HA 0.337 4.657 4.320 0.000 0.000 0.179 4 A C 0.534 178.154 177.584 0.060 0.000 1.492 4 A CA -0.261 51.687 52.037 -0.149 0.000 1.077 4 A CB -0.191 18.683 19.000 -0.210 0.000 1.249 4 A HN 0.732 nan 8.150 nan 0.000 0.466 5 Y N -0.010 120.219 120.300 -0.119 0.000 2.467 5 Y HA 0.078 4.628 4.550 0.000 0.000 0.250 5 Y C 1.225 177.073 175.900 -0.086 0.000 1.155 5 Y CA -0.381 57.642 58.100 -0.128 0.000 1.249 5 Y CB 0.609 39.004 38.460 -0.108 0.000 1.146 5 Y HN 0.205 nan 8.280 nan 0.000 0.524 6 D N 0.217 120.646 120.400 0.048 0.000 2.234 6 D HA -0.108 4.532 4.640 0.000 0.000 0.205 6 D C 2.158 178.454 176.300 -0.007 0.000 0.962 6 D CA 0.849 54.848 54.000 -0.002 0.000 0.855 6 D CB 0.114 40.872 40.800 -0.069 0.000 0.951 6 D HN 0.132 nan 8.370 nan 0.000 0.500 7 V N 1.032 120.939 119.914 -0.013 0.000 2.270 7 V HA -0.143 3.977 4.120 0.000 0.000 0.245 7 V C 1.010 177.132 176.094 0.046 0.000 1.043 7 V CA 0.833 63.141 62.300 0.013 0.000 1.014 7 V CB -0.201 31.614 31.823 -0.013 0.000 0.645 7 V HN 0.048 nan 8.190 nan 0.000 0.447 8 I N -0.143 120.417 120.570 -0.017 0.000 2.441 8 I HA 0.178 4.348 4.170 0.000 0.000 0.287 8 I C 0.687 176.838 176.117 0.057 0.000 1.049 8 I CA 0.751 62.019 61.300 -0.054 0.000 1.381 8 I CB 0.859 38.683 38.000 -0.293 0.000 1.409 8 I HN 0.008 nan 8.210 nan 0.000 0.523 9 L N 4.448 125.768 121.223 0.163 0.000 2.590 9 L HA 0.607 4.947 4.340 0.000 0.000 0.181 9 L C 0.804 177.825 176.870 0.250 0.000 1.134 9 L CA 0.230 55.193 54.840 0.205 0.000 0.850 9 L CB -0.053 42.151 42.059 0.240 0.000 1.172 9 L HN 0.719 nan 8.230 nan 0.000 0.498 10 A N -0.913 122.135 122.820 0.379 0.000 2.530 10 A HA 0.794 5.114 4.320 0.000 0.000 0.288 10 A C -2.704 175.177 177.584 0.495 0.000 1.172 10 A CA -1.281 51.003 52.037 0.412 0.000 0.733 10 A CB 0.965 20.234 19.000 0.449 0.000 1.320 10 A HN -0.107 nan 8.150 nan 0.000 0.419 11 P HA 0.420 nan 4.420 nan 0.000 0.282 11 P C -0.819 176.599 177.300 0.196 0.000 1.259 11 P CA -0.485 62.836 63.100 0.368 0.000 0.826 11 P CB 1.263 33.176 31.700 0.355 0.000 1.064 12 V N 3.657 123.521 119.914 -0.084 0.000 2.406 12 V HA 0.263 4.383 4.120 0.000 0.000 0.272 12 V C -0.450 175.597 176.094 -0.078 0.000 1.043 12 V CA -0.522 61.613 62.300 -0.274 0.000 0.915 12 V CB -0.352 31.031 31.823 -0.734 0.000 0.988 12 V HN 0.244 nan 8.190 nan 0.000 0.466 13 L N 7.347 128.587 121.223 0.027 0.000 2.277 13 L HA 0.810 5.150 4.340 0.000 0.000 0.284 13 L C -0.126 176.619 176.870 -0.208 0.000 1.028 13 L CA -0.104 54.711 54.840 -0.041 0.000 0.835 13 L CB 0.924 43.072 42.059 0.150 0.000 1.215 13 L HN 0.755 nan 8.230 nan 0.000 0.425 14 S N -0.146 115.166 115.700 -0.647 0.000 2.586 14 S HA 0.209 4.679 4.470 0.000 0.000 0.277 14 S C 0.254 174.369 174.600 -0.809 0.000 1.131 14 S CA -0.812 57.088 58.200 -0.500 0.000 0.848 14 S CB 1.881 64.927 63.200 -0.256 0.000 1.091 14 S HN 0.567 nan 8.310 nan 0.000 0.453 15 E N 1.323 121.275 120.200 -0.413 0.000 2.114 15 E HA -0.192 4.158 4.350 0.000 0.000 0.199 15 E C 1.729 178.154 176.600 -0.291 0.000 1.008 15 E CA 1.983 58.225 56.400 -0.263 0.000 0.810 15 E CB -0.118 29.528 29.700 -0.090 0.000 0.739 15 E HN 0.655 nan 8.360 nan 0.000 0.456 16 K N -0.462 119.788 120.400 -0.250 0.000 2.147 16 K HA -0.114 4.206 4.320 0.000 0.000 0.205 16 K C 1.910 178.392 176.600 -0.197 0.000 1.049 16 K CA 1.017 57.201 56.287 -0.173 0.000 0.936 16 K CB -0.067 32.358 32.500 -0.125 0.000 0.722 16 K HN 0.161 nan 8.250 nan 0.000 0.446 17 A N 0.514 123.131 122.820 -0.339 0.000 1.841 17 A HA -0.159 4.161 4.320 0.000 0.000 0.214 17 A C 1.843 179.334 177.584 -0.155 0.000 1.195 17 A CA 1.347 53.238 52.037 -0.244 0.000 0.611 17 A CB -0.923 17.855 19.000 -0.371 0.000 0.835 17 A HN 0.347 nan 8.150 nan 0.000 0.443 18 Y N 0.029 120.060 120.300 -0.448 0.000 2.114 18 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 18 Y C 2.981 178.603 175.900 -0.463 0.000 1.165 18 Y CA 0.242 57.759 58.100 -0.973 0.000 1.148 18 Y CB -1.562 36.452 38.460 -0.743 0.000 0.972 18 Y HN 0.341 nan 8.280 nan 0.000 0.504 19 A N 0.318 123.078 122.820 -0.101 0.000 2.016 19 A HA -0.310 4.010 4.320 0.000 0.000 0.225 19 A C 2.532 180.138 177.584 0.036 0.000 1.230 19 A CA 2.519 54.534 52.037 -0.037 0.000 0.678 19 A CB -1.496 17.480 19.000 -0.040 0.000 0.826 19 A HN 0.546 nan 8.150 nan 0.000 0.484 20 G N -3.201 105.676 108.800 0.129 0.000 3.020 20 G HA2 0.289 4.249 3.960 0.000 0.000 0.217 20 G HA3 0.289 4.249 3.960 0.000 0.000 0.217 20 G C 1.013 176.117 174.900 0.340 0.000 1.144 20 G CA 0.464 45.685 45.100 0.201 0.000 0.760 20 G HN 0.325 nan 8.290 nan 0.000 0.548 21 F N 2.463 122.430 119.950 0.028 0.000 2.065 21 F HA -0.064 4.463 4.527 0.000 0.000 0.298 21 F C 2.981 178.791 175.800 0.016 0.000 1.112 21 F CA 0.373 58.389 58.000 0.027 0.000 1.212 21 F CB -1.202 37.772 39.000 -0.044 0.000 0.975 21 F HN 0.246 nan 8.300 nan 0.000 0.476 22 A N -0.717 122.229 122.820 0.210 0.000 1.894 22 A HA -0.269 4.051 4.320 0.000 0.000 0.220 22 A C 1.702 179.335 177.584 0.081 0.000 1.237 22 A CA 2.221 54.320 52.037 0.104 0.000 0.660 22 A CB -0.889 18.148 19.000 0.062 0.000 0.835 22 A HN 0.360 nan 8.150 nan 0.000 0.461 23 E N -1.062 119.186 120.200 0.080 0.000 3.837 23 E HA 0.473 4.823 4.350 0.000 0.000 0.280 23 E C 0.854 177.483 176.600 0.049 0.000 1.282 23 E CA -0.083 56.349 56.400 0.053 0.000 1.431 23 E CB -0.379 29.346 29.700 0.040 0.000 1.509 23 E HN 0.326 nan 8.360 nan 0.000 0.728 24 G N 2.186 111.004 108.800 0.030 0.000 2.326 24 G HA2 -0.064 3.896 3.960 0.000 0.000 0.286 24 G HA3 -0.064 3.896 3.960 0.000 0.000 0.286 24 G C 0.357 175.264 174.900 0.012 0.000 0.927 24 G CA 1.031 46.141 45.100 0.016 0.000 1.553 24 G HN 0.545 nan 8.290 nan 0.000 0.415 25 K N 1.255 121.655 120.400 0.000 0.000 2.756 25 K HA -0.235 4.085 4.320 0.000 0.000 0.127 25 K C 0.473 177.068 176.600 -0.009 0.000 1.288 25 K CA 2.233 58.496 56.287 -0.039 0.000 0.880 25 K CB -0.340 32.070 32.500 -0.150 0.000 0.504 25 K HN 0.904 nan 8.250 nan 0.000 1.058 26 Y N -3.286 116.826 120.300 -0.313 0.000 2.790 26 Y HA 0.615 5.165 4.550 0.000 0.000 0.323 26 Y C -0.207 175.398 175.900 -0.492 0.000 1.230 26 Y CA -0.420 57.495 58.100 -0.307 0.000 1.121 26 Y CB 1.026 39.313 38.460 -0.289 0.000 1.328 26 Y HN 0.596 nan 8.280 nan 0.000 0.514 27 T N 0.263 114.603 114.554 -0.357 0.000 2.918 27 T HA 0.721 5.071 4.350 0.000 0.000 0.286 27 T C -1.558 172.743 174.700 -0.665 0.000 1.026 27 T CA -0.489 61.331 62.100 -0.467 0.000 1.031 27 T CB 0.294 69.007 68.868 -0.258 0.000 1.046 27 T HN 0.452 nan 8.240 nan 0.000 0.479 28 F N 0.882 120.715 119.950 -0.196 0.000 2.561 28 F HA 0.563 5.090 4.527 0.000 0.000 0.321 28 F C -0.513 175.175 175.800 -0.186 0.000 1.065 28 F CA -1.459 56.460 58.000 -0.136 0.000 0.934 28 F CB 1.209 40.200 39.000 -0.016 0.000 1.215 28 F HN 0.598 nan 8.300 nan 0.000 0.471 29 W N 2.738 124.189 121.300 0.252 0.000 2.565 29 W HA 0.469 5.129 4.660 0.000 0.000 0.325 29 W C -0.327 176.287 176.519 0.158 0.000 1.408 29 W CA -0.543 56.897 57.345 0.158 0.000 1.350 29 W CB -0.002 29.533 29.460 0.125 0.000 1.426 29 W HN 0.159 nan 8.180 nan 0.000 0.538 30 V N 1.213 121.325 119.914 0.331 0.000 3.503 30 V HA 0.292 4.412 4.120 0.000 0.000 0.294 30 V C -0.164 176.062 176.094 0.218 0.000 1.102 30 V CA -1.152 61.283 62.300 0.225 0.000 0.979 30 V CB 0.593 32.503 31.823 0.144 0.000 1.240 30 V HN 0.412 nan 8.190 nan 0.000 0.444 31 H N 1.040 120.165 119.070 0.093 0.000 2.548 31 H HA 0.307 4.863 4.556 0.000 0.000 0.331 31 H C -2.056 173.317 175.328 0.076 0.000 1.093 31 H CA -1.307 54.788 56.048 0.078 0.000 1.367 31 H CB 1.594 31.389 29.762 0.054 0.000 1.455 31 H HN 0.286 nan 8.280 nan 0.000 0.519 32 P HA -0.242 nan 4.420 nan 0.000 0.217 32 P C -0.166 177.142 177.300 0.014 0.000 1.162 32 P CA 2.140 65.136 63.100 -0.174 0.000 0.901 32 P CB 0.205 31.754 31.700 -0.252 0.000 0.793 33 K N -2.668 117.750 120.400 0.029 0.000 2.401 33 K HA 0.614 4.934 4.320 0.000 0.000 0.255 33 K C 0.877 177.653 176.600 0.293 0.000 1.062 33 K CA -0.213 56.191 56.287 0.196 0.000 0.999 33 K CB -0.208 32.394 32.500 0.170 0.000 1.415 33 K HN -0.073 nan 8.250 nan 0.000 0.576 34 A N -0.120 122.813 122.820 0.188 0.000 2.766 34 A HA -0.281 4.039 4.320 0.000 0.000 0.287 34 A C 1.718 179.368 177.584 0.109 0.000 1.383 34 A CA 2.472 54.580 52.037 0.119 0.000 0.996 34 A CB -2.648 16.395 19.000 0.072 0.000 0.935 34 A HN 0.975 nan 8.150 nan 0.000 0.605 35 T N -0.198 114.433 114.554 0.128 0.000 2.721 35 T HA -0.192 4.158 4.350 0.000 0.000 0.268 35 T C 0.924 175.657 174.700 0.055 0.000 1.038 35 T CA 1.882 64.034 62.100 0.087 0.000 1.145 35 T CB -0.832 68.066 68.868 0.049 0.000 0.858 35 T HN 1.639 nan 8.240 nan 0.000 0.459 36 K N 1.883 122.315 120.400 0.053 0.000 2.486 36 K HA -0.114 4.206 4.320 0.000 0.000 0.257 36 K C 0.606 177.221 176.600 0.026 0.000 1.024 36 K CA 1.106 57.415 56.287 0.037 0.000 1.122 36 K CB -1.400 31.118 32.500 0.031 0.000 0.758 36 K HN 0.157 nan 8.250 nan 0.000 0.461 37 T N 2.102 116.669 114.554 0.022 0.000 3.052 37 T HA -0.139 4.211 4.350 0.000 0.000 0.270 37 T C 0.133 174.840 174.700 0.012 0.000 1.181 37 T CA 1.536 63.646 62.100 0.017 0.000 1.079 37 T CB -0.433 68.445 68.868 0.016 0.000 0.817 37 T HN 0.615 nan 8.240 nan 0.000 0.592 38 E N 1.438 121.643 120.200 0.010 0.000 2.320 38 E HA 0.137 4.487 4.350 0.000 0.000 0.234 38 E C 1.476 178.073 176.600 -0.004 0.000 1.290 38 E CA -0.135 56.266 56.400 0.001 0.000 1.545 38 E CB -0.633 29.067 29.700 -0.000 0.000 1.379 38 E HN 0.665 nan 8.360 nan 0.000 0.437 39 I N -2.673 117.896 120.570 -0.002 0.000 3.793 39 I HA 0.062 4.232 4.170 0.000 0.000 0.315 39 I C 1.799 177.902 176.117 -0.023 0.000 1.275 39 I CA -0.084 61.206 61.300 -0.017 0.000 1.214 39 I CB -0.010 37.985 38.000 -0.008 0.000 1.018 39 I HN -0.062 nan 8.210 nan 0.000 0.439 40 K N 3.860 124.255 120.400 -0.007 0.000 1.974 40 K HA -0.256 4.064 4.320 0.000 0.000 0.231 40 K C 0.873 177.463 176.600 -0.018 0.000 1.035 40 K CA 2.818 59.102 56.287 -0.005 0.000 1.044 40 K CB -0.542 31.958 32.500 0.000 0.000 0.738 40 K HN 0.644 nan 8.250 nan 0.000 0.447 41 N N -0.051 118.639 118.700 -0.017 0.000 3.085 41 N HA 0.084 4.824 4.740 0.000 0.000 0.313 41 N C -0.097 175.391 175.510 -0.037 0.000 1.277 41 N CA 0.395 53.431 53.050 -0.023 0.000 1.150 41 N CB 0.942 39.418 38.487 -0.018 0.000 1.437 41 N HN 0.412 nan 8.380 nan 0.000 0.558 42 A N -0.862 121.926 122.820 -0.054 0.000 1.704 42 A HA 0.154 4.474 4.320 0.000 0.000 0.211 42 A C 1.535 179.032 177.584 -0.144 0.000 1.792 42 A CA -0.054 51.938 52.037 -0.075 0.000 1.264 42 A CB -0.164 18.796 19.000 -0.067 0.000 1.235 42 A HN 0.157 nan 8.150 nan 0.000 0.440 43 V N 1.956 121.780 119.914 -0.149 0.000 2.407 43 V HA -0.257 3.863 4.120 0.000 0.000 0.248 43 V C 2.605 178.629 176.094 -0.118 0.000 1.055 43 V CA 2.699 64.881 62.300 -0.197 0.000 1.049 43 V CB -0.511 31.258 31.823 -0.091 0.000 0.662 43 V HN 0.835 nan 8.190 nan 0.000 0.455 44 E N 0.684 120.853 120.200 -0.051 0.000 2.077 44 E HA -0.230 4.120 4.350 0.000 0.000 0.193 44 E C 1.679 178.255 176.600 -0.040 0.000 0.989 44 E CA 1.691 58.081 56.400 -0.016 0.000 0.800 44 E CB -0.543 29.157 29.700 0.000 0.000 0.746 44 E HN 0.628 nan 8.360 nan 0.000 0.452 45 T N -2.541 111.978 114.554 -0.059 0.000 3.406 45 T HA 0.581 4.931 4.350 0.000 0.000 0.244 45 T C 0.567 175.228 174.700 -0.065 0.000 0.949 45 T CA 0.091 62.168 62.100 -0.039 0.000 0.926 45 T CB 0.679 69.538 68.868 -0.015 0.000 1.089 45 T HN 0.317 nan 8.240 nan 0.000 0.604 46 A N 0.026 122.715 122.820 -0.218 0.000 2.574 46 A HA 0.471 4.791 4.320 0.000 0.000 0.170 46 A C 0.725 177.908 177.584 -0.667 0.000 1.617 46 A CA -0.393 51.342 52.037 -0.503 0.000 1.189 46 A CB 0.062 18.577 19.000 -0.807 0.000 1.496 46 A HN 0.524 nan 8.150 nan 0.000 0.505 47 F N 0.984 120.882 119.950 -0.086 0.000 2.791 47 F HA 0.306 4.833 4.527 0.000 0.000 0.316 47 F C 0.270 176.051 175.800 -0.032 0.000 1.134 47 F CA -0.571 57.392 58.000 -0.061 0.000 1.222 47 F CB 0.624 39.589 39.000 -0.058 0.000 1.034 47 F HN -0.062 nan 8.300 nan 0.000 0.516 48 K N 2.152 122.608 120.400 0.094 0.000 4.166 48 K HA -0.174 4.146 4.320 0.000 0.000 0.276 48 K C -0.495 176.148 176.600 0.072 0.000 0.808 48 K CA 0.331 56.655 56.287 0.062 0.000 0.717 48 K CB -1.313 31.218 32.500 0.052 0.000 1.774 48 K HN 0.291 nan 8.250 nan 0.000 0.427 49 V N -2.317 117.641 119.914 0.073 0.000 3.156 49 V HA 0.547 4.667 4.120 0.000 0.000 0.311 49 V C -0.213 175.904 176.094 0.039 0.000 1.208 49 V CA -1.177 61.159 62.300 0.060 0.000 1.063 49 V CB 2.359 34.230 31.823 0.081 0.000 1.098 49 V HN 0.206 nan 8.190 nan 0.000 0.452 50 K N 0.879 121.297 120.400 0.029 0.000 2.450 50 K HA 0.597 4.917 4.320 0.000 0.000 0.257 50 K C -1.416 175.196 176.600 0.019 0.000 0.953 50 K CA -0.470 55.829 56.287 0.020 0.000 0.844 50 K CB 1.887 34.395 32.500 0.015 0.000 1.103 50 K HN 0.627 nan 8.250 nan 0.000 0.429 51 V N 4.987 124.912 119.914 0.018 0.000 2.470 51 V HA 0.015 4.135 4.120 0.000 0.000 0.276 51 V C 1.234 177.335 176.094 0.012 0.000 1.040 51 V CA -0.107 62.204 62.300 0.017 0.000 1.008 51 V CB 1.228 33.062 31.823 0.018 0.000 0.990 51 V HN 0.633 nan 8.190 nan 0.000 0.477 52 V N 4.250 124.170 119.914 0.010 0.000 2.992 52 V HA 0.173 4.293 4.120 0.000 0.000 0.250 52 V C 0.649 176.748 176.094 0.008 0.000 1.090 52 V CA 1.086 63.391 62.300 0.008 0.000 1.101 52 V CB -0.002 31.826 31.823 0.008 0.000 0.743 52 V HN 0.916 nan 8.190 nan 0.000 0.468 53 K N -0.178 120.227 120.400 0.009 0.000 2.562 53 K HA 0.568 4.888 4.320 0.000 0.000 0.267 53 K C -2.180 174.425 176.600 0.009 0.000 0.938 53 K CA -0.435 55.856 56.287 0.008 0.000 0.840 53 K CB 2.654 35.158 32.500 0.006 0.000 1.390 53 K HN -0.129 nan 8.250 nan 0.000 0.428 54 V N 2.273 122.193 119.914 0.010 0.000 2.686 54 V HA 0.467 4.587 4.120 0.000 0.000 0.306 54 V C -0.762 175.336 176.094 0.008 0.000 1.065 54 V CA -0.940 61.367 62.300 0.012 0.000 0.894 54 V CB 1.849 33.682 31.823 0.016 0.000 1.004 54 V HN 0.859 nan 8.190 nan 0.000 0.424 55 N N 1.399 120.101 118.700 0.003 0.000 2.362 55 N HA 0.863 5.603 4.740 0.000 0.000 0.299 55 N C -0.882 174.624 175.510 -0.007 0.000 1.170 55 N CA -0.612 52.437 53.050 -0.001 0.000 0.825 55 N CB 2.743 41.226 38.487 -0.006 0.000 1.299 55 N HN 0.863 nan 8.380 nan 0.000 0.502 56 T N -1.096 113.453 114.554 -0.009 0.000 2.864 56 T HA 0.792 5.142 4.350 0.000 0.000 0.299 56 T C -1.290 173.395 174.700 -0.024 0.000 1.166 56 T CA -0.732 61.352 62.100 -0.026 0.000 1.007 56 T CB 1.444 70.291 68.868 -0.036 0.000 1.219 56 T HN 0.291 nan 8.240 nan 0.000 0.506 57 L N -0.784 120.406 121.223 -0.055 0.000 2.724 57 L HA 0.550 4.890 4.340 0.000 0.000 0.258 57 L C -0.594 176.245 176.870 -0.051 0.000 0.967 57 L CA -1.027 53.809 54.840 -0.007 0.000 0.891 57 L CB 1.013 43.095 42.059 0.038 0.000 1.456 57 L HN 0.782 nan 8.230 nan 0.000 0.416 58 H N -0.455 118.667 119.070 0.086 0.000 2.530 58 H HA 0.865 5.421 4.556 0.000 0.000 0.342 58 H C -0.089 175.310 175.328 0.118 0.000 1.312 58 H CA 0.074 56.182 56.048 0.099 0.000 1.376 58 H CB 2.550 32.350 29.762 0.064 0.000 1.692 58 H HN 0.606 nan 8.280 nan 0.000 0.622 59 V N -2.067 117.994 119.914 0.245 0.000 5.865 59 V HA 0.264 4.384 4.120 0.000 0.000 0.079 59 V C 0.411 176.560 176.094 0.091 0.000 0.839 59 V CA -0.879 61.517 62.300 0.161 0.000 1.257 59 V CB -0.292 31.646 31.823 0.191 0.000 2.236 59 V HN 0.422 nan 8.190 nan 0.000 0.481 60 R N 1.955 122.481 120.500 0.043 0.000 2.212 60 R HA 0.258 4.598 4.340 0.000 0.000 0.323 60 R C 0.256 176.569 176.300 0.022 0.000 0.986 60 R CA 1.528 57.635 56.100 0.011 0.000 1.031 60 R CB -1.634 28.657 30.300 -0.014 0.000 0.772 60 R HN 1.662 nan 8.270 nan 0.000 0.427 61 G N -0.689 108.112 108.800 0.001 0.000 2.519 61 G HA2 0.342 4.302 3.960 0.000 0.000 0.292 61 G HA3 0.342 4.302 3.960 0.000 0.000 0.292 61 G C -1.557 173.306 174.900 -0.062 0.000 1.507 61 G CA -1.057 44.024 45.100 -0.032 0.000 0.806 61 G HN 0.324 nan 8.290 nan 0.000 0.523 62 K N 1.428 121.748 120.400 -0.132 0.000 2.378 62 K HA 0.348 4.668 4.320 0.000 0.000 0.288 62 K C 0.063 176.607 176.600 -0.093 0.000 1.057 62 K CA 0.036 56.224 56.287 -0.165 0.000 0.971 62 K CB 1.275 33.596 32.500 -0.300 0.000 0.975 62 K HN 0.350 nan 8.250 nan 0.000 0.475 63 K N 1.853 122.220 120.400 -0.055 0.000 2.267 63 K HA 0.369 4.689 4.320 0.000 0.000 0.236 63 K C -0.603 175.980 176.600 -0.027 0.000 1.030 63 K CA -0.955 55.312 56.287 -0.034 0.000 0.930 63 K CB 1.235 33.724 32.500 -0.018 0.000 1.182 63 K HN 0.406 nan 8.250 nan 0.000 0.474 64 K N 1.119 121.509 120.400 -0.017 0.000 2.501 64 K HA 0.433 4.753 4.320 0.000 0.000 0.252 64 K C -1.520 175.078 176.600 -0.003 0.000 0.934 64 K CA -0.689 55.592 56.287 -0.011 0.000 0.797 64 K CB 1.574 34.063 32.500 -0.018 0.000 1.270 64 K HN 0.350 nan 8.250 nan 0.000 0.431 65 R N 4.226 124.727 120.500 0.003 0.000 2.906 65 R HA 0.146 4.486 4.340 0.000 0.000 0.282 65 R C -0.614 175.691 176.300 0.008 0.000 0.943 65 R CA -0.093 56.009 56.100 0.004 0.000 0.889 65 R CB -1.316 28.986 30.300 0.003 0.000 1.433 65 R HN 0.880 nan 8.270 nan 0.000 0.345 66 L N 0.308 121.536 121.223 0.008 0.000 4.110 66 L HA -0.232 4.108 4.340 0.000 0.000 0.404 66 L C 0.585 177.466 176.870 0.018 0.000 0.763 66 L CA 1.600 56.447 54.840 0.011 0.000 2.413 66 L CB -0.897 41.169 42.059 0.011 0.000 1.244 66 L HN 0.791 nan 8.230 nan 0.000 0.614 67 G N -1.318 107.495 108.800 0.021 0.000 3.400 67 G HA2 0.761 4.721 3.960 0.000 0.000 0.167 67 G HA3 0.761 4.721 3.960 0.000 0.000 0.167 67 G C -0.835 174.090 174.900 0.042 0.000 1.196 67 G CA 0.058 45.181 45.100 0.039 0.000 1.174 67 G HN 0.370 nan 8.290 nan 0.000 0.681 68 R N -2.897 117.647 120.500 0.073 0.000 3.067 68 R HA 0.414 4.754 4.340 0.000 0.000 0.276 68 R C -1.447 174.939 176.300 0.143 0.000 0.940 68 R CA -1.011 55.114 56.100 0.040 0.000 0.816 68 R CB 0.004 30.270 30.300 -0.056 0.000 1.501 68 R HN 0.982 nan 8.270 nan 0.000 0.478 69 Y N -0.588 119.705 120.300 -0.012 0.000 2.576 69 Y HA -0.137 4.413 4.550 0.000 0.000 0.031 69 Y C -0.949 174.938 175.900 -0.021 0.000 1.769 69 Y CA 0.530 58.620 58.100 -0.016 0.000 1.368 69 Y CB -0.356 38.095 38.460 -0.015 0.000 2.017 69 Y HN 0.672 nan 8.280 nan 0.000 0.265 70 L N 3.565 124.855 121.223 0.111 0.000 2.365 70 L HA 0.899 5.239 4.340 0.000 0.000 0.273 70 L C 0.759 177.644 176.870 0.024 0.000 1.000 70 L CA 0.631 55.497 54.840 0.044 0.000 0.819 70 L CB 1.804 43.863 42.059 0.001 0.000 1.284 70 L HN 1.093 nan 8.230 nan 0.000 0.418 71 G N 3.636 112.433 108.800 -0.006 0.000 2.531 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.477 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.477 71 G C 0.174 175.055 174.900 -0.031 0.000 1.342 71 G CA 0.520 45.595 45.100 -0.042 0.000 0.911 71 G HN 0.865 nan 8.290 nan 0.000 0.532 72 K N -0.285 120.076 120.400 -0.065 0.000 2.916 72 K HA 0.305 4.625 4.320 0.000 0.000 0.320 72 K C 0.943 177.539 176.600 -0.006 0.000 1.032 72 K CA 0.330 56.591 56.287 -0.042 0.000 1.074 72 K CB 0.198 32.658 32.500 -0.067 0.000 1.192 72 K HN 0.509 nan 8.250 nan 0.000 0.468 73 R N 0.861 121.376 120.500 0.024 0.000 2.903 73 R HA 0.247 4.587 4.340 0.000 0.000 0.363 73 R C -2.588 173.796 176.300 0.139 0.000 1.161 73 R CA -1.577 54.573 56.100 0.084 0.000 1.109 73 R CB 0.082 30.436 30.300 0.090 0.000 1.399 73 R HN 0.291 nan 8.270 nan 0.000 0.587 74 P HA -0.220 nan 4.420 nan 0.000 0.262 74 P C -0.100 177.299 177.300 0.164 0.000 1.151 74 P CA 0.820 63.956 63.100 0.061 0.000 0.757 74 P CB 0.477 32.115 31.700 -0.103 0.000 0.754 75 D N 2.296 122.737 120.400 0.069 0.000 2.363 75 D HA 0.248 4.888 4.640 0.000 0.000 0.240 75 D C 0.510 176.905 176.300 0.159 0.000 1.236 75 D CA 0.354 54.294 54.000 -0.101 0.000 0.927 75 D CB 0.612 41.311 40.800 -0.169 0.000 1.150 75 D HN 0.393 nan 8.370 nan 0.000 0.458 76 R N -0.270 120.262 120.500 0.054 0.000 2.739 76 R HA 0.608 4.948 4.340 0.000 0.000 0.266 76 R C -1.012 175.264 176.300 -0.040 0.000 1.044 76 R CA -0.929 55.201 56.100 0.050 0.000 0.885 76 R CB 1.230 31.499 30.300 -0.052 0.000 1.260 76 R HN 0.448 nan 8.270 nan 0.000 0.477 77 K N -0.043 120.329 120.400 -0.046 0.000 7.718 77 K HA 0.025 4.345 4.320 0.000 0.000 0.939 77 K C -1.684 174.901 176.600 -0.025 0.000 0.881 77 K CA -0.491 55.747 56.287 -0.082 0.000 1.002 77 K CB -0.189 32.263 32.500 -0.080 0.000 1.930 77 K HN 0.794 nan 8.250 nan 0.000 0.951 78 K N 0.966 121.337 120.400 -0.048 0.000 2.183 78 K HA 0.665 4.985 4.320 0.000 0.000 0.274 78 K C -0.554 176.035 176.600 -0.020 0.000 1.009 78 K CA -0.414 55.834 56.287 -0.065 0.000 0.888 78 K CB 1.706 34.155 32.500 -0.084 0.000 1.078 78 K HN 0.612 nan 8.250 nan 0.000 0.459 79 A N 3.691 126.511 122.820 0.000 0.000 2.401 79 A HA 0.276 4.596 4.320 0.000 0.000 0.259 79 A C 0.689 178.259 177.584 -0.023 0.000 1.103 79 A CA -0.673 51.376 52.037 0.020 0.000 0.789 79 A CB -0.115 18.941 19.000 0.093 0.000 1.035 79 A HN 1.044 nan 8.150 nan 0.000 0.491 80 I N 2.447 123.013 120.570 -0.007 0.000 2.480 80 I HA 0.058 4.228 4.170 0.000 0.000 0.251 80 I C -0.007 176.105 176.117 -0.008 0.000 1.124 80 I CA 0.779 62.074 61.300 -0.008 0.000 1.444 80 I CB 0.165 38.166 38.000 0.001 0.000 1.098 80 I HN 0.516 nan 8.210 nan 0.000 0.428 81 V N 1.538 121.452 119.914 0.001 0.000 3.456 81 V HA -0.257 3.863 4.120 0.000 0.000 0.495 81 V C -0.003 176.094 176.094 0.006 0.000 0.682 81 V CA 0.595 62.898 62.300 0.004 0.000 2.042 81 V CB -0.428 31.390 31.823 -0.009 0.000 2.479 81 V HN 0.786 nan 8.190 nan 0.000 0.506 82 Q N 4.622 124.428 119.800 0.010 0.000 2.523 82 Q HA 0.266 4.606 4.340 0.000 0.000 0.283 82 Q C 0.347 176.352 176.000 0.008 0.000 1.140 82 Q CA 0.754 56.563 55.803 0.009 0.000 0.981 82 Q CB 0.793 29.537 28.738 0.010 0.000 1.310 82 Q HN 1.906 nan 8.270 nan 0.000 0.483 83 V N 0.567 120.486 119.914 0.008 0.000 2.434 83 V HA 0.416 4.536 4.120 0.000 0.000 0.281 83 V C 0.894 176.993 176.094 0.008 0.000 1.005 83 V CA 0.590 62.895 62.300 0.008 0.000 1.089 83 V CB -0.876 30.951 31.823 0.008 0.000 0.978 83 V HN 1.340 nan 8.190 nan 0.000 0.474 84 A N 4.211 127.037 122.820 0.009 0.000 3.508 84 A HA -0.093 4.227 4.320 0.000 0.000 0.221 84 A C -0.344 177.245 177.584 0.008 0.000 0.779 84 A CA 0.481 52.523 52.037 0.009 0.000 1.840 84 A CB -2.892 16.113 19.000 0.008 0.000 0.875 84 A HN 0.797 nan 8.150 nan 0.000 0.669 85 P HA 0.149 nan 4.420 nan 0.000 0.227 85 P C 1.136 178.438 177.300 0.004 0.000 1.145 85 P CA 1.436 64.541 63.100 0.009 0.000 0.769 85 P CB -0.595 31.113 31.700 0.013 0.000 0.769 86 G N 1.467 110.268 108.800 0.001 0.000 2.759 86 G HA2 -0.145 3.815 3.960 0.000 0.000 0.325 86 G HA3 -0.145 3.815 3.960 0.000 0.000 0.325 86 G C 0.018 174.909 174.900 -0.014 0.000 0.312 86 G CA 0.231 45.328 45.100 -0.005 0.000 1.249 86 G HN 0.479 nan 8.290 nan 0.000 0.331 87 Q N -0.006 119.777 119.800 -0.029 0.000 2.421 87 Q HA 0.720 5.060 4.340 0.000 0.000 0.280 87 Q C -0.479 175.473 176.000 -0.080 0.000 1.085 87 Q CA -1.366 54.416 55.803 -0.035 0.000 0.807 87 Q CB 1.823 30.557 28.738 -0.007 0.000 1.405 87 Q HN 0.036 nan 8.270 nan 0.000 0.419 88 K N 1.178 121.536 120.400 -0.069 0.000 7.179 88 K HA -0.183 4.137 4.320 0.000 0.000 0.702 88 K C -0.461 176.069 176.600 -0.117 0.000 2.556 88 K CA 0.942 57.171 56.287 -0.097 0.000 1.884 88 K CB -0.810 31.608 32.500 -0.137 0.000 2.172 88 K HN 0.899 nan 8.250 nan 0.000 0.261 89 I N -0.133 120.395 120.570 -0.069 0.000 5.442 89 I HA -0.364 3.806 4.170 0.000 0.000 0.157 89 I C 1.766 177.847 176.117 -0.059 0.000 1.809 89 I CA 1.973 63.243 61.300 -0.050 0.000 1.642 89 I CB -1.353 36.629 38.000 -0.029 0.000 3.315 89 I HN 0.810 nan 8.210 nan 0.000 0.201 90 E N 1.003 121.163 120.200 -0.067 0.000 1.997 90 E HA -0.197 4.153 4.350 0.000 0.000 0.201 90 E C 2.138 178.798 176.600 0.099 0.000 1.011 90 E CA 1.637 58.051 56.400 0.022 0.000 0.847 90 E CB -0.170 29.538 29.700 0.014 0.000 0.787 90 E HN 0.563 nan 8.360 nan 0.000 0.472 91 A N 0.923 123.759 122.820 0.027 0.000 2.194 91 A HA -0.120 4.200 4.320 0.000 0.000 0.220 91 A C 1.018 178.580 177.584 -0.037 0.000 1.162 91 A CA 0.738 52.769 52.037 -0.009 0.000 0.674 91 A CB -0.674 18.318 19.000 -0.014 0.000 0.789 91 A HN 0.218 nan 8.150 nan 0.000 0.470 92 L N -0.661 120.549 121.223 -0.022 0.000 2.325 92 L HA 0.298 4.638 4.340 0.000 0.000 0.284 92 L C 0.921 177.743 176.870 -0.080 0.000 1.089 92 L CA 0.216 55.034 54.840 -0.037 0.000 0.836 92 L CB 0.628 42.680 42.059 -0.012 0.000 1.184 92 L HN 0.541 nan 8.230 nan 0.000 0.444 93 E N 2.357 122.481 120.200 -0.126 0.000 4.129 93 E HA -0.181 4.169 4.350 0.000 0.000 0.354 93 E C 0.340 176.676 176.600 -0.440 0.000 0.673 93 E CA 1.280 57.559 56.400 -0.201 0.000 1.347 93 E CB -1.130 28.498 29.700 -0.121 0.000 1.722 93 E HN 1.006 nan 8.360 nan 0.000 0.410 94 G N -2.473 106.069 108.800 -0.429 0.000 1.800 94 G HA2 0.522 4.482 3.960 0.000 0.000 0.054 94 G HA3 0.522 4.482 3.960 0.000 0.000 0.054 94 G C 0.188 174.803 174.900 -0.475 0.000 0.844 94 G CA 0.954 45.713 45.100 -0.568 0.000 1.105 94 G HN 1.384 nan 8.290 nan 0.000 0.327 95 L N 0.000 120.754 121.223 -0.782 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502