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 3ohj_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 0.000 174.610 174.700 -0.150 0.000 1.109 3 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 3 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 4 A N 1.090 123.767 122.820 -0.238 0.000 2.604 4 A HA 0.362 4.682 4.320 0.000 0.000 0.157 4 A C 0.712 177.989 177.584 -0.512 0.000 1.680 4 A CA -0.049 51.749 52.037 -0.398 0.000 1.227 4 A CB -0.321 18.363 19.000 -0.527 0.000 1.493 4 A HN 0.587 nan 8.150 nan 0.000 0.453 5 Y N 0.961 121.213 120.300 -0.080 0.000 2.301 5 Y HA -0.014 4.537 4.550 0.000 0.000 0.295 5 Y C 1.887 177.764 175.900 -0.038 0.000 1.126 5 Y CA 0.531 58.582 58.100 -0.081 0.000 1.154 5 Y CB 0.067 38.486 38.460 -0.068 0.000 1.075 5 Y HN 0.191 nan 8.280 nan 0.000 0.534 6 D N 0.373 120.838 120.400 0.109 0.000 2.612 6 D HA -0.246 4.395 4.640 0.000 0.000 0.191 6 D C 2.055 178.403 176.300 0.080 0.000 1.061 6 D CA 1.861 55.910 54.000 0.082 0.000 0.912 6 D CB -0.763 40.061 40.800 0.039 0.000 0.891 6 D HN 0.203 nan 8.370 nan 0.000 0.463 7 V N 0.480 120.405 119.914 0.018 0.000 2.244 7 V HA -0.170 3.950 4.120 0.000 0.000 0.244 7 V C 1.227 177.362 176.094 0.068 0.000 1.042 7 V CA 0.845 63.162 62.300 0.028 0.000 1.006 7 V CB -0.306 31.490 31.823 -0.046 0.000 0.641 7 V HN 0.065 nan 8.190 nan 0.000 0.446 8 I N 0.228 120.812 120.570 0.024 0.000 2.496 8 I HA 0.109 4.279 4.170 0.000 0.000 0.285 8 I C 0.799 177.004 176.117 0.147 0.000 1.080 8 I CA 0.843 62.161 61.300 0.031 0.000 1.404 8 I CB 0.595 38.538 38.000 -0.095 0.000 1.403 8 I HN 0.047 nan 8.210 nan 0.000 0.539 9 L N 4.969 126.329 121.223 0.228 0.000 2.624 9 L HA 0.640 4.981 4.340 0.000 0.000 0.222 9 L C 0.624 177.668 176.870 0.291 0.000 1.046 9 L CA 0.111 55.095 54.840 0.241 0.000 0.872 9 L CB 0.125 42.323 42.059 0.231 0.000 1.190 9 L HN 0.744 nan 8.230 nan 0.000 0.487 10 A N -0.679 122.388 122.820 0.411 0.000 2.597 10 A HA 0.648 4.968 4.320 0.000 0.000 0.292 10 A C -2.893 174.973 177.584 0.470 0.000 1.057 10 A CA -0.815 51.481 52.037 0.432 0.000 0.674 10 A CB 0.665 19.932 19.000 0.444 0.000 1.278 10 A HN -0.222 nan 8.150 nan 0.000 0.416 11 P HA 0.368 nan 4.420 nan 0.000 0.275 11 P C -0.151 177.251 177.300 0.170 0.000 1.228 11 P CA -0.209 63.035 63.100 0.240 0.000 0.786 11 P CB 1.131 32.989 31.700 0.264 0.000 0.927 12 V N 4.215 124.067 119.914 -0.103 0.000 2.432 12 V HA 0.300 4.421 4.120 0.000 0.000 0.271 12 V C -0.628 175.452 176.094 -0.024 0.000 1.046 12 V CA -0.280 61.890 62.300 -0.217 0.000 0.945 12 V CB -0.304 31.019 31.823 -0.832 0.000 0.992 12 V HN 0.255 nan 8.190 nan 0.000 0.471 13 L N 7.716 128.986 121.223 0.077 0.000 2.314 13 L HA 0.630 4.970 4.340 0.000 0.000 0.275 13 L C 0.126 176.880 176.870 -0.194 0.000 1.068 13 L CA -0.006 54.844 54.840 0.015 0.000 0.894 13 L CB 0.484 42.644 42.059 0.169 0.000 1.275 13 L HN 0.966 nan 8.230 nan 0.000 0.432 14 S N -0.686 114.653 115.700 -0.601 0.000 2.550 14 S HA 0.314 4.784 4.470 0.000 0.000 0.270 14 S C 0.372 174.435 174.600 -0.895 0.000 1.145 14 S CA -0.848 57.030 58.200 -0.537 0.000 0.852 14 S CB 2.368 65.408 63.200 -0.267 0.000 1.119 14 S HN 0.399 nan 8.310 nan 0.000 0.465 15 E N 1.469 121.359 120.200 -0.517 0.000 2.136 15 E HA -0.205 4.146 4.350 0.000 0.000 0.202 15 E C 1.647 178.043 176.600 -0.339 0.000 1.019 15 E CA 1.996 58.188 56.400 -0.347 0.000 0.819 15 E CB -0.153 29.460 29.700 -0.146 0.000 0.739 15 E HN 0.711 nan 8.360 nan 0.000 0.458 16 K N -0.748 119.484 120.400 -0.280 0.000 2.148 16 K HA -0.085 4.235 4.320 0.000 0.000 0.204 16 K C 1.953 178.426 176.600 -0.212 0.000 1.050 16 K CA 0.993 57.164 56.287 -0.192 0.000 0.942 16 K CB -0.093 32.328 32.500 -0.131 0.000 0.724 16 K HN 0.171 nan 8.250 nan 0.000 0.446 17 A N 0.517 123.132 122.820 -0.342 0.000 1.858 17 A HA -0.172 4.148 4.320 0.000 0.000 0.216 17 A C 1.852 179.322 177.584 -0.191 0.000 1.190 17 A CA 1.362 53.272 52.037 -0.212 0.000 0.617 17 A CB -0.852 17.977 19.000 -0.285 0.000 0.827 17 A HN 0.325 nan 8.150 nan 0.000 0.443 18 Y N -0.043 119.924 120.300 -0.555 0.000 2.145 18 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 18 Y C 2.988 178.493 175.900 -0.659 0.000 1.145 18 Y CA 0.109 57.514 58.100 -1.157 0.000 1.148 18 Y CB -1.567 36.403 38.460 -0.817 0.000 0.981 18 Y HN 0.332 nan 8.280 nan 0.000 0.507 19 A N 0.699 123.409 122.820 -0.184 0.000 1.969 19 A HA -0.305 4.016 4.320 0.000 0.000 0.223 19 A C 2.681 180.260 177.584 -0.009 0.000 1.218 19 A CA 2.480 54.464 52.037 -0.088 0.000 0.667 19 A CB -1.577 17.383 19.000 -0.067 0.000 0.826 19 A HN 0.520 nan 8.150 nan 0.000 0.472 20 G N -1.863 106.978 108.800 0.068 0.000 2.443 20 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 20 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 20 G C 1.238 176.351 174.900 0.355 0.000 1.131 20 G CA 0.967 46.198 45.100 0.219 0.000 0.775 20 G HN 0.413 nan 8.290 nan 0.000 0.547 21 F N 2.016 121.970 119.950 0.007 0.000 2.102 21 F HA 0.033 4.560 4.527 0.000 0.000 0.298 21 F C 3.013 178.815 175.800 0.004 0.000 1.105 21 F CA 0.037 58.036 58.000 -0.003 0.000 1.239 21 F CB -1.385 37.557 39.000 -0.096 0.000 0.991 21 F HN 0.275 nan 8.300 nan 0.000 0.474 22 A N -0.271 122.660 122.820 0.186 0.000 1.879 22 A HA -0.307 4.013 4.320 0.000 0.000 0.222 22 A C 1.671 179.305 177.584 0.083 0.000 1.368 22 A CA 2.316 54.409 52.037 0.095 0.000 0.707 22 A CB -1.178 17.852 19.000 0.050 0.000 0.846 22 A HN 0.377 nan 8.150 nan 0.000 0.468 23 E N -0.674 119.574 120.200 0.081 0.000 4.126 23 E HA 0.441 4.791 4.350 0.000 0.000 0.314 23 E C 0.895 177.536 176.600 0.069 0.000 1.438 23 E CA 0.093 56.530 56.400 0.062 0.000 1.682 23 E CB -0.513 29.216 29.700 0.049 0.000 1.454 23 E HN 0.469 nan 8.360 nan 0.000 0.810 24 G N 2.008 110.839 108.800 0.053 0.000 2.230 24 G HA2 -0.033 3.927 3.960 0.000 0.000 0.282 24 G HA3 -0.033 3.927 3.960 0.000 0.000 0.282 24 G C 0.201 175.138 174.900 0.063 0.000 0.999 24 G CA 0.855 45.983 45.100 0.047 0.000 1.326 24 G HN 0.636 nan 8.290 nan 0.000 0.397 25 K N 1.627 122.065 120.400 0.063 0.000 2.756 25 K HA -0.223 4.097 4.320 0.000 0.000 0.127 25 K C 0.479 177.159 176.600 0.135 0.000 1.288 25 K CA 2.267 58.597 56.287 0.072 0.000 0.880 25 K CB -0.270 32.217 32.500 -0.023 0.000 0.504 25 K HN 0.946 nan 8.250 nan 0.000 1.058 26 Y N -3.378 116.836 120.300 -0.143 0.000 2.965 26 Y HA 0.583 5.133 4.550 0.000 0.000 0.310 26 Y C -0.510 175.226 175.900 -0.272 0.000 1.480 26 Y CA -0.367 57.654 58.100 -0.131 0.000 1.094 26 Y CB 0.977 39.420 38.460 -0.028 0.000 1.377 26 Y HN 0.578 nan 8.280 nan 0.000 0.514 27 T N 0.722 115.080 114.554 -0.326 0.000 2.856 27 T HA 0.722 5.072 4.350 0.000 0.000 0.283 27 T C -1.665 172.676 174.700 -0.598 0.000 1.008 27 T CA -0.437 61.448 62.100 -0.358 0.000 0.997 27 T CB 0.210 68.973 68.868 -0.175 0.000 0.992 27 T HN 0.431 nan 8.240 nan 0.000 0.454 28 F N 1.435 121.232 119.950 -0.254 0.000 2.579 28 F HA 0.595 5.123 4.527 0.000 0.000 0.324 28 F C -0.430 175.247 175.800 -0.206 0.000 1.058 28 F CA -1.679 56.214 58.000 -0.177 0.000 0.944 28 F CB 1.065 40.033 39.000 -0.053 0.000 1.245 28 F HN 0.590 nan 8.300 nan 0.000 0.477 29 W N 2.253 123.701 121.300 0.246 0.000 2.529 29 W HA 0.497 5.157 4.660 0.000 0.000 0.319 29 W C -0.466 176.142 176.519 0.149 0.000 1.362 29 W CA -0.471 56.967 57.345 0.154 0.000 1.348 29 W CB 0.122 29.654 29.460 0.119 0.000 1.403 29 W HN 0.113 nan 8.180 nan 0.000 0.519 30 V N 1.757 121.865 119.914 0.324 0.000 3.336 30 V HA 0.221 4.341 4.120 0.000 0.000 0.314 30 V C -0.035 176.193 176.094 0.223 0.000 1.088 30 V CA -1.169 61.260 62.300 0.215 0.000 1.033 30 V CB 0.874 32.774 31.823 0.128 0.000 1.181 30 V HN 0.443 nan 8.190 nan 0.000 0.449 31 H N 2.211 121.332 119.070 0.086 0.000 2.646 31 H HA 0.213 4.769 4.556 0.000 0.000 0.325 31 H C -1.700 173.665 175.328 0.062 0.000 1.075 31 H CA -1.300 54.791 56.048 0.071 0.000 1.421 31 H CB 1.483 31.274 29.762 0.048 0.000 1.461 31 H HN 0.341 nan 8.280 nan 0.000 0.525 32 P HA -0.303 nan 4.420 nan 0.000 0.221 32 P C -0.217 177.284 177.300 0.334 0.000 1.160 32 P CA 2.041 65.248 63.100 0.178 0.000 0.933 32 P CB 0.132 31.865 31.700 0.055 0.000 0.793 33 K N -2.690 118.005 120.400 0.492 0.000 2.393 33 K HA 0.620 4.940 4.320 0.000 0.000 0.241 33 K C 1.030 177.702 176.600 0.120 0.000 1.055 33 K CA -0.274 56.169 56.287 0.259 0.000 0.951 33 K CB 0.337 32.951 32.500 0.190 0.000 1.285 33 K HN -0.001 nan 8.250 nan 0.000 0.500 34 A N -0.423 122.411 122.820 0.024 0.000 4.200 34 A HA -0.342 3.978 4.320 0.000 0.000 0.265 34 A C 1.819 179.390 177.584 -0.022 0.000 0.881 34 A CA 3.046 55.055 52.037 -0.046 0.000 1.037 34 A CB -2.715 16.190 19.000 -0.158 0.000 1.026 34 A HN 1.105 nan 8.150 nan 0.000 0.752 35 T N -0.023 114.552 114.554 0.034 0.000 2.850 35 T HA -0.430 3.921 4.350 0.000 0.000 0.232 35 T C 0.827 175.532 174.700 0.007 0.000 1.186 35 T CA 3.649 65.770 62.100 0.035 0.000 1.104 35 T CB -1.223 67.670 68.868 0.042 0.000 0.792 35 T HN 2.286 nan 8.240 nan 0.000 0.505 36 K N 1.789 122.194 120.400 0.008 0.000 2.435 36 K HA -0.108 4.212 4.320 0.000 0.000 0.249 36 K C 0.728 177.324 176.600 -0.007 0.000 1.037 36 K CA 1.237 57.525 56.287 0.002 0.000 1.129 36 K CB -1.134 31.361 32.500 -0.008 0.000 0.737 36 K HN 0.261 nan 8.250 nan 0.000 0.462 37 T N 2.138 116.691 114.554 -0.002 0.000 2.882 37 T HA -0.150 4.200 4.350 0.000 0.000 0.268 37 T C 0.244 174.935 174.700 -0.016 0.000 1.104 37 T CA 1.682 63.779 62.100 -0.006 0.000 1.118 37 T CB -0.349 68.519 68.868 -0.000 0.000 0.831 37 T HN 0.633 nan 8.240 nan 0.000 0.529 38 E N 1.682 121.869 120.200 -0.021 0.000 2.528 38 E HA 0.069 4.419 4.350 0.000 0.000 0.237 38 E C 1.476 178.048 176.600 -0.047 0.000 1.408 38 E CA -0.062 56.319 56.400 -0.032 0.000 1.571 38 E CB -1.035 28.646 29.700 -0.031 0.000 1.395 38 E HN 0.701 nan 8.360 nan 0.000 0.438 39 I N -2.702 117.840 120.570 -0.047 0.000 3.684 39 I HA 0.034 4.204 4.170 0.000 0.000 0.304 39 I C 1.810 177.883 176.117 -0.072 0.000 1.278 39 I CA -0.040 61.220 61.300 -0.067 0.000 1.272 39 I CB 0.064 38.029 38.000 -0.059 0.000 1.029 39 I HN -0.052 nan 8.210 nan 0.000 0.458 40 K N 2.746 123.116 120.400 -0.049 0.000 1.990 40 K HA -0.277 4.043 4.320 0.000 0.000 0.225 40 K C 1.442 178.008 176.600 -0.057 0.000 1.053 40 K CA 2.911 59.173 56.287 -0.041 0.000 0.982 40 K CB -0.494 31.989 32.500 -0.028 0.000 0.734 40 K HN 0.517 nan 8.250 nan 0.000 0.448 41 N N -0.251 118.413 118.700 -0.061 0.000 2.659 41 N HA -0.166 4.575 4.740 0.000 0.000 0.194 41 N C 0.888 176.332 175.510 -0.110 0.000 1.140 41 N CA 0.263 53.268 53.050 -0.075 0.000 0.936 41 N CB 0.021 38.465 38.487 -0.072 0.000 0.970 41 N HN 0.334 nan 8.380 nan 0.000 0.449 42 A N -0.195 122.551 122.820 -0.124 0.000 2.016 42 A HA 0.131 4.451 4.320 0.000 0.000 0.202 42 A C 2.093 179.561 177.584 -0.194 0.000 1.632 42 A CA -0.099 51.831 52.037 -0.177 0.000 0.891 42 A CB -0.325 18.575 19.000 -0.168 0.000 1.103 42 A HN 0.059 nan 8.150 nan 0.000 0.547 43 V N 1.864 121.680 119.914 -0.163 0.000 2.453 43 V HA -0.309 3.811 4.120 0.000 0.000 0.252 43 V C 2.596 178.683 176.094 -0.012 0.000 1.068 43 V CA 2.631 64.864 62.300 -0.111 0.000 1.070 43 V CB -0.739 31.014 31.823 -0.117 0.000 0.664 43 V HN 0.872 nan 8.190 nan 0.000 0.461 44 E N 0.152 120.328 120.200 -0.040 0.000 2.158 44 E HA -0.192 4.158 4.350 0.000 0.000 0.191 44 E C 2.069 178.642 176.600 -0.045 0.000 0.982 44 E CA 1.435 57.829 56.400 -0.011 0.000 0.823 44 E CB -0.422 29.273 29.700 -0.007 0.000 0.766 44 E HN 0.611 nan 8.360 nan 0.000 0.468 45 T N -1.822 112.669 114.554 -0.105 0.000 3.088 45 T HA 0.271 4.621 4.350 0.000 0.000 0.259 45 T C 1.693 176.296 174.700 -0.162 0.000 1.122 45 T CA 0.631 62.657 62.100 -0.122 0.000 1.095 45 T CB 0.271 69.046 68.868 -0.155 0.000 0.930 45 T HN 0.261 nan 8.240 nan 0.000 0.508 46 A N 0.304 122.954 122.820 -0.284 0.000 1.984 46 A HA 0.443 4.764 4.320 0.000 0.000 0.214 46 A C 1.126 178.295 177.584 -0.691 0.000 1.173 46 A CA 0.204 51.930 52.037 -0.519 0.000 0.673 46 A CB -0.204 18.261 19.000 -0.892 0.000 0.830 46 A HN 0.593 nan 8.150 nan 0.000 0.453 47 F N -0.340 119.628 119.950 0.029 0.000 2.814 47 F HA 0.312 4.839 4.527 0.000 0.000 0.326 47 F C 0.103 175.915 175.800 0.020 0.000 1.159 47 F CA -0.723 57.295 58.000 0.031 0.000 1.234 47 F CB 0.213 39.235 39.000 0.037 0.000 1.016 47 F HN -0.097 nan 8.300 nan 0.000 0.510 48 K N 1.977 122.439 120.400 0.103 0.000 4.166 48 K HA -0.158 4.162 4.320 0.000 0.000 0.276 48 K C -0.436 176.214 176.600 0.083 0.000 0.808 48 K CA 0.396 56.724 56.287 0.068 0.000 0.717 48 K CB -1.223 31.311 32.500 0.056 0.000 1.774 48 K HN 0.330 nan 8.250 nan 0.000 0.427 49 V N -2.447 117.517 119.914 0.083 0.000 3.156 49 V HA 0.558 4.678 4.120 0.000 0.000 0.311 49 V C -0.297 175.823 176.094 0.042 0.000 1.208 49 V CA -1.185 61.157 62.300 0.069 0.000 1.063 49 V CB 2.405 34.283 31.823 0.092 0.000 1.098 49 V HN 0.195 nan 8.190 nan 0.000 0.452 50 K N 1.077 121.496 120.400 0.032 0.000 2.507 50 K HA 0.591 4.912 4.320 0.000 0.000 0.253 50 K C -1.364 175.247 176.600 0.018 0.000 0.969 50 K CA -0.400 55.898 56.287 0.019 0.000 0.908 50 K CB 1.800 34.309 32.500 0.014 0.000 1.127 50 K HN 0.647 nan 8.250 nan 0.000 0.437 51 V N 4.502 124.424 119.914 0.014 0.000 2.555 51 V HA 0.047 4.167 4.120 0.000 0.000 0.286 51 V C 1.131 177.230 176.094 0.008 0.000 1.044 51 V CA -0.094 62.213 62.300 0.012 0.000 1.026 51 V CB 1.438 33.265 31.823 0.007 0.000 0.981 51 V HN 0.614 nan 8.190 nan 0.000 0.480 52 V N 3.567 123.487 119.914 0.010 0.000 3.151 52 V HA 0.242 4.362 4.120 0.000 0.000 0.241 52 V C 0.534 176.632 176.094 0.008 0.000 1.173 52 V CA 0.721 63.026 62.300 0.008 0.000 1.154 52 V CB 0.423 32.252 31.823 0.010 0.000 0.898 52 V HN 0.856 nan 8.190 nan 0.000 0.473 53 K N 0.408 120.814 120.400 0.010 0.000 2.498 53 K HA 0.627 4.947 4.320 0.000 0.000 0.254 53 K C -2.098 174.508 176.600 0.010 0.000 0.933 53 K CA -0.349 55.944 56.287 0.009 0.000 0.806 53 K CB 2.768 35.275 32.500 0.011 0.000 1.301 53 K HN -0.043 nan 8.250 nan 0.000 0.432 54 V N 2.950 122.869 119.914 0.008 0.000 2.577 54 V HA 0.429 4.549 4.120 0.000 0.000 0.303 54 V C -0.649 175.450 176.094 0.008 0.000 1.042 54 V CA -0.961 61.345 62.300 0.009 0.000 0.872 54 V CB 1.716 33.541 31.823 0.004 0.000 0.998 54 V HN 0.825 nan 8.190 nan 0.000 0.423 55 N N 1.936 120.641 118.700 0.008 0.000 2.319 55 N HA 0.804 5.544 4.740 0.000 0.000 0.305 55 N C -0.743 174.767 175.510 0.000 0.000 1.103 55 N CA -0.533 52.521 53.050 0.006 0.000 0.815 55 N CB 2.780 41.271 38.487 0.006 0.000 1.288 55 N HN 0.834 nan 8.380 nan 0.000 0.493 56 T N -0.996 113.559 114.554 0.000 0.000 2.896 56 T HA 0.766 5.116 4.350 0.000 0.000 0.297 56 T C -1.030 173.666 174.700 -0.006 0.000 1.108 56 T CA -0.664 61.428 62.100 -0.013 0.000 1.004 56 T CB 1.587 70.441 68.868 -0.023 0.000 1.159 56 T HN 0.191 nan 8.240 nan 0.000 0.499 57 L N 1.112 122.316 121.223 -0.032 0.000 2.545 57 L HA 0.462 4.802 4.340 0.000 0.000 0.258 57 L C -0.479 176.374 176.870 -0.028 0.000 0.942 57 L CA -0.701 54.148 54.840 0.016 0.000 0.855 57 L CB 2.274 44.356 42.059 0.038 0.000 1.374 57 L HN 0.790 nan 8.230 nan 0.000 0.411 58 H N 0.538 119.665 119.070 0.094 0.000 2.508 58 H HA 0.784 5.340 4.556 0.000 0.000 0.344 58 H C -0.018 175.385 175.328 0.125 0.000 1.192 58 H CA 0.006 56.121 56.048 0.112 0.000 1.290 58 H CB 2.544 32.356 29.762 0.082 0.000 1.571 58 H HN 0.526 nan 8.280 nan 0.000 0.555 59 V N -0.765 119.309 119.914 0.266 0.000 5.565 59 V HA 0.362 4.482 4.120 0.000 0.000 0.103 59 V C 0.560 176.726 176.094 0.121 0.000 0.857 59 V CA -0.759 61.655 62.300 0.191 0.000 1.349 59 V CB -0.309 31.659 31.823 0.241 0.000 2.344 59 V HN 0.476 nan 8.190 nan 0.000 0.429 60 R N 1.471 122.016 120.500 0.075 0.000 2.211 60 R HA 0.289 4.630 4.340 0.000 0.000 0.329 60 R C 0.190 176.514 176.300 0.041 0.000 0.985 60 R CA 1.724 57.841 56.100 0.028 0.000 1.039 60 R CB -1.308 28.980 30.300 -0.018 0.000 0.784 60 R HN 2.120 nan 8.270 nan 0.000 0.425 61 G N -0.769 108.047 108.800 0.026 0.000 2.358 61 G HA2 0.267 4.227 3.960 0.000 0.000 0.301 61 G HA3 0.267 4.227 3.960 0.000 0.000 0.301 61 G C -1.716 173.169 174.900 -0.025 0.000 1.539 61 G CA -0.443 44.662 45.100 0.010 0.000 0.893 61 G HN 0.630 nan 8.290 nan 0.000 0.636 62 K N 1.076 121.427 120.400 -0.081 0.000 2.285 62 K HA 0.531 4.851 4.320 0.000 0.000 0.286 62 K C 0.112 176.655 176.600 -0.094 0.000 1.072 62 K CA -0.449 55.763 56.287 -0.124 0.000 0.913 62 K CB 1.702 34.002 32.500 -0.334 0.000 1.067 62 K HN 0.427 nan 8.250 nan 0.000 0.479 63 K N 1.923 122.291 120.400 -0.054 0.000 2.761 63 K HA 0.288 4.608 4.320 0.000 0.000 0.286 63 K C -0.589 175.987 176.600 -0.040 0.000 1.019 63 K CA -0.801 55.461 56.287 -0.041 0.000 1.070 63 K CB 0.552 33.038 32.500 -0.023 0.000 1.387 63 K HN 0.636 nan 8.250 nan 0.000 0.509 64 K N 0.677 121.062 120.400 -0.025 0.000 2.580 64 K HA 0.266 4.587 4.320 0.000 0.000 0.258 64 K C -1.758 174.837 176.600 -0.009 0.000 0.936 64 K CA -0.671 55.605 56.287 -0.019 0.000 0.852 64 K CB 1.552 34.034 32.500 -0.029 0.000 1.329 64 K HN 0.331 nan 8.250 nan 0.000 0.430 65 R N 4.291 124.790 120.500 -0.002 0.000 2.867 65 R HA 0.230 4.570 4.340 0.000 0.000 0.288 65 R C -0.377 175.926 176.300 0.005 0.000 1.360 65 R CA -0.379 55.721 56.100 -0.000 0.000 1.042 65 R CB -0.104 30.196 30.300 -0.000 0.000 1.287 65 R HN 0.902 nan 8.270 nan 0.000 0.404 66 L N 1.203 122.429 121.223 0.005 0.000 4.639 66 L HA -0.240 4.100 4.340 0.000 0.000 0.402 66 L C 0.057 176.937 176.870 0.017 0.000 1.069 66 L CA 1.103 55.949 54.840 0.009 0.000 1.105 66 L CB -0.909 41.156 42.059 0.009 0.000 2.122 66 L HN 0.886 nan 8.230 nan 0.000 0.662 67 G N -0.943 107.868 108.800 0.018 0.000 2.637 67 G HA2 0.685 4.645 3.960 0.000 0.000 0.112 67 G HA3 0.685 4.645 3.960 0.000 0.000 0.112 67 G C -0.947 173.973 174.900 0.032 0.000 1.181 67 G CA -0.060 45.062 45.100 0.037 0.000 1.150 67 G HN 0.558 nan 8.290 nan 0.000 0.561 68 R N -2.854 117.684 120.500 0.063 0.000 3.197 68 R HA 0.440 4.781 4.340 0.000 0.000 0.271 68 R C -1.370 174.997 176.300 0.112 0.000 0.931 68 R CA -0.942 55.161 56.100 0.005 0.000 0.805 68 R CB 0.002 30.209 30.300 -0.155 0.000 1.572 68 R HN 1.218 nan 8.270 nan 0.000 0.462 69 Y N -0.275 120.018 120.300 -0.011 0.000 2.724 69 Y HA -0.145 4.405 4.550 0.000 0.000 0.048 69 Y C -0.540 175.348 175.900 -0.020 0.000 1.916 69 Y CA 0.267 58.358 58.100 -0.014 0.000 1.248 69 Y CB -0.661 37.792 38.460 -0.013 0.000 1.906 69 Y HN 0.627 nan 8.280 nan 0.000 0.287 70 L N 2.144 123.424 121.223 0.096 0.000 2.492 70 L HA 0.901 5.241 4.340 0.000 0.000 0.263 70 L C 1.491 178.372 176.870 0.019 0.000 1.062 70 L CA 0.792 55.655 54.840 0.038 0.000 0.817 70 L CB 0.738 42.797 42.059 -0.001 0.000 1.441 70 L HN 0.819 nan 8.230 nan 0.000 0.493 71 G N 0.863 109.647 108.800 -0.026 0.000 2.669 71 G HA2 -0.451 3.510 3.960 0.000 0.000 0.365 71 G HA3 -0.451 3.510 3.960 0.000 0.000 0.365 71 G C 0.545 175.414 174.900 -0.053 0.000 1.119 71 G CA 2.014 47.071 45.100 -0.072 0.000 0.908 71 G HN 1.076 nan 8.290 nan 0.000 0.615 72 K N -2.379 117.995 120.400 -0.044 0.000 2.984 72 K HA 0.238 4.558 4.320 0.000 0.000 0.291 72 K C 0.801 177.412 176.600 0.017 0.000 2.811 72 K CA 0.343 56.619 56.287 -0.018 0.000 1.531 72 K CB 0.388 32.858 32.500 -0.049 0.000 3.041 72 K HN 1.088 nan 8.250 nan 0.000 0.327 73 R N 0.073 120.588 120.500 0.024 0.000 2.485 73 R HA 0.261 4.601 4.340 0.000 0.000 0.250 73 R C -2.998 173.393 176.300 0.152 0.000 0.688 73 R CA -1.067 55.092 56.100 0.098 0.000 0.904 73 R CB -0.061 30.311 30.300 0.120 0.000 1.367 73 R HN 0.048 nan 8.270 nan 0.000 0.585 74 P HA -0.215 nan 4.420 nan 0.000 0.264 74 P C -0.292 177.127 177.300 0.198 0.000 1.139 74 P CA 0.936 64.094 63.100 0.097 0.000 0.754 74 P CB 0.424 32.101 31.700 -0.039 0.000 0.737 75 D N 2.291 122.755 120.400 0.106 0.000 2.357 75 D HA 0.228 4.869 4.640 0.000 0.000 0.242 75 D C 0.504 176.899 176.300 0.159 0.000 1.153 75 D CA 0.222 54.174 54.000 -0.081 0.000 0.918 75 D CB 0.680 41.402 40.800 -0.131 0.000 1.181 75 D HN 0.296 nan 8.370 nan 0.000 0.435 76 R N 0.478 121.019 120.500 0.068 0.000 2.734 76 R HA 0.736 5.077 4.340 0.000 0.000 0.271 76 R C -0.677 175.603 176.300 -0.035 0.000 1.021 76 R CA -0.903 55.220 56.100 0.037 0.000 0.893 76 R CB 1.544 31.762 30.300 -0.137 0.000 1.244 76 R HN 0.427 nan 8.270 nan 0.000 0.464 77 K N -0.708 119.668 120.400 -0.040 0.000 8.708 77 K HA -0.004 4.316 4.320 0.000 0.000 1.017 77 K C -1.580 175.022 176.600 0.005 0.000 0.883 77 K CA -0.432 55.819 56.287 -0.059 0.000 0.923 77 K CB -0.327 32.136 32.500 -0.061 0.000 1.771 77 K HN 0.811 nan 8.250 nan 0.000 0.840 78 K N 0.982 121.375 120.400 -0.011 0.000 2.201 78 K HA 0.665 4.985 4.320 0.000 0.000 0.278 78 K C -0.578 176.034 176.600 0.019 0.000 1.027 78 K CA -0.390 55.894 56.287 -0.006 0.000 0.909 78 K CB 1.735 34.226 32.500 -0.015 0.000 1.062 78 K HN 0.603 nan 8.250 nan 0.000 0.465 79 A N 3.622 126.466 122.820 0.039 0.000 2.328 79 A HA 0.349 4.669 4.320 0.000 0.000 0.284 79 A C 0.594 178.189 177.584 0.017 0.000 1.160 79 A CA -0.808 51.252 52.037 0.038 0.000 0.818 79 A CB -0.018 19.026 19.000 0.074 0.000 1.087 79 A HN 1.042 nan 8.150 nan 0.000 0.504 80 I N 2.556 123.137 120.570 0.018 0.000 2.480 80 I HA 0.062 4.232 4.170 0.000 0.000 0.251 80 I C -0.084 176.045 176.117 0.020 0.000 1.124 80 I CA 0.800 62.112 61.300 0.020 0.000 1.444 80 I CB 0.176 38.188 38.000 0.020 0.000 1.098 80 I HN 0.508 nan 8.210 nan 0.000 0.428 81 V N 1.478 121.404 119.914 0.019 0.000 3.456 81 V HA -0.250 3.870 4.120 0.000 0.000 0.495 81 V C -0.077 176.028 176.094 0.020 0.000 0.682 81 V CA 0.601 62.913 62.300 0.021 0.000 2.042 81 V CB -0.473 31.360 31.823 0.017 0.000 2.479 81 V HN 0.785 nan 8.190 nan 0.000 0.506 82 Q N 4.825 124.636 119.800 0.019 0.000 2.414 82 Q HA 0.333 4.673 4.340 0.000 0.000 0.288 82 Q C 0.300 176.310 176.000 0.017 0.000 1.086 82 Q CA 0.596 56.408 55.803 0.016 0.000 0.943 82 Q CB 1.095 29.842 28.738 0.015 0.000 1.282 82 Q HN 1.880 nan 8.270 nan 0.000 0.438 83 V N 1.456 121.379 119.914 0.015 0.000 2.486 83 V HA 0.346 4.466 4.120 0.000 0.000 0.290 83 V C 0.979 177.082 176.094 0.015 0.000 0.991 83 V CA 0.594 62.904 62.300 0.015 0.000 1.142 83 V CB -0.989 30.842 31.823 0.013 0.000 0.926 83 V HN 1.351 nan 8.190 nan 0.000 0.472 84 A N 3.998 126.828 122.820 0.017 0.000 2.903 84 A HA -0.103 4.218 4.320 0.000 0.000 0.211 84 A C -0.315 177.279 177.584 0.017 0.000 0.682 84 A CA 0.513 52.559 52.037 0.016 0.000 1.715 84 A CB -2.809 16.200 19.000 0.014 0.000 1.088 84 A HN 0.785 nan 8.150 nan 0.000 0.659 85 P HA 0.140 nan 4.420 nan 0.000 0.224 85 P C 1.134 178.445 177.300 0.018 0.000 1.142 85 P CA 1.507 64.620 63.100 0.021 0.000 0.778 85 P CB -0.530 31.186 31.700 0.026 0.000 0.764 86 G N 1.571 110.380 108.800 0.015 0.000 2.898 86 G HA2 -0.132 3.828 3.960 0.000 0.000 0.325 86 G HA3 -0.132 3.828 3.960 0.000 0.000 0.325 86 G C 0.005 174.904 174.900 -0.002 0.000 0.279 86 G CA 0.216 45.321 45.100 0.008 0.000 1.228 86 G HN 0.454 nan 8.290 nan 0.000 0.256 87 Q N 0.308 120.101 119.800 -0.012 0.000 2.451 87 Q HA 0.762 5.102 4.340 0.000 0.000 0.281 87 Q C -0.418 175.549 176.000 -0.056 0.000 1.099 87 Q CA -1.404 54.390 55.803 -0.015 0.000 0.806 87 Q CB 1.841 30.591 28.738 0.020 0.000 1.419 87 Q HN 0.093 nan 8.270 nan 0.000 0.427 88 K N 0.366 120.742 120.400 -0.039 0.000 7.329 88 K HA -0.209 4.111 4.320 0.000 0.000 0.591 88 K C -0.266 176.272 176.600 -0.103 0.000 2.583 88 K CA 0.897 57.155 56.287 -0.049 0.000 2.016 88 K CB -0.694 31.787 32.500 -0.030 0.000 2.225 88 K HN 0.892 nan 8.250 nan 0.000 0.215 89 I N -0.491 120.037 120.570 -0.069 0.000 3.787 89 I HA -0.393 3.778 4.170 0.000 0.000 0.163 89 I C 1.776 177.812 176.117 -0.135 0.000 0.505 89 I CA 2.214 63.461 61.300 -0.089 0.000 1.253 89 I CB -1.151 36.795 38.000 -0.089 0.000 1.145 89 I HN 0.789 nan 8.210 nan 0.000 0.235 90 E N 0.798 120.914 120.200 -0.140 0.000 1.998 90 E HA -0.162 4.188 4.350 0.000 0.000 0.196 90 E C 2.125 178.755 176.600 0.050 0.000 1.003 90 E CA 1.543 57.901 56.400 -0.069 0.000 0.829 90 E CB -0.199 29.474 29.700 -0.046 0.000 0.777 90 E HN 0.557 nan 8.360 nan 0.000 0.460 91 A N 0.848 123.670 122.820 0.003 0.000 2.186 91 A HA -0.069 4.251 4.320 0.000 0.000 0.219 91 A C 0.930 178.489 177.584 -0.040 0.000 1.159 91 A CA 0.626 52.653 52.037 -0.016 0.000 0.680 91 A CB -0.604 18.386 19.000 -0.016 0.000 0.787 91 A HN 0.211 nan 8.150 nan 0.000 0.467 92 L N -0.635 120.566 121.223 -0.037 0.000 2.305 92 L HA 0.283 4.623 4.340 0.000 0.000 0.281 92 L C 0.731 177.549 176.870 -0.088 0.000 1.085 92 L CA -0.317 54.495 54.840 -0.048 0.000 0.813 92 L CB 0.782 42.824 42.059 -0.027 0.000 1.157 92 L HN 0.466 nan 8.230 nan 0.000 0.436 93 E N 3.001 123.136 120.200 -0.107 0.000 2.297 93 E HA -0.236 4.114 4.350 0.000 0.000 0.228 93 E C 0.610 176.986 176.600 -0.374 0.000 1.213 93 E CA 1.030 57.323 56.400 -0.179 0.000 0.712 93 E CB -1.090 28.535 29.700 -0.126 0.000 1.202 93 E HN 0.996 nan 8.360 nan 0.000 0.376 94 G N -2.187 106.442 108.800 -0.285 0.000 4.951 94 G HA2 0.123 4.084 3.960 0.000 0.000 0.295 94 G HA3 0.123 4.084 3.960 0.000 0.000 0.295 94 G C 0.608 175.292 174.900 -0.359 0.000 1.540 94 G CA 1.594 46.485 45.100 -0.348 0.000 1.044 94 G HN 1.691 nan 8.290 nan 0.000 0.731 95 L N 0.000 120.810 121.223 -0.689 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