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 2xqe_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 0.000 174.635 174.700 -0.109 0.000 1.109 3 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 3 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 4 A N 0.866 123.600 122.820 -0.145 0.000 1.602 4 A HA 0.357 4.677 4.320 0.000 0.000 0.198 4 A C 0.543 177.978 177.584 -0.248 0.000 1.957 4 A CA -0.193 51.699 52.037 -0.242 0.000 1.550 4 A CB -0.271 18.496 19.000 -0.389 0.000 1.537 4 A HN 0.545 nan 8.150 nan 0.000 0.312 5 Y N 1.196 121.470 120.300 -0.044 0.000 2.532 5 Y HA 0.196 4.746 4.550 0.000 0.000 0.283 5 Y C 0.763 176.636 175.900 -0.045 0.000 1.181 5 Y CA -0.075 57.997 58.100 -0.047 0.000 1.256 5 Y CB 0.650 39.077 38.460 -0.055 0.000 1.112 5 Y HN 0.254 nan 8.280 nan 0.000 0.521 6 D N -0.774 119.648 120.400 0.037 0.000 2.349 6 D HA 0.037 4.677 4.640 0.000 0.000 0.214 6 D C 1.641 177.912 176.300 -0.049 0.000 1.063 6 D CA 0.477 54.465 54.000 -0.018 0.000 0.847 6 D CB 0.879 41.633 40.800 -0.076 0.000 0.933 6 D HN 0.227 nan 8.370 nan 0.000 0.513 7 V N 0.437 120.346 119.914 -0.008 0.000 2.672 7 V HA 0.037 4.157 4.120 0.000 0.000 0.242 7 V C 0.804 176.926 176.094 0.046 0.000 1.059 7 V CA 0.485 62.797 62.300 0.021 0.000 1.081 7 V CB 0.426 32.257 31.823 0.013 0.000 0.752 7 V HN -0.010 nan 8.190 nan 0.000 0.472 8 I N 0.674 121.252 120.570 0.014 0.000 2.342 8 I HA 0.205 4.375 4.170 0.000 0.000 0.291 8 I C 0.782 176.931 176.117 0.053 0.000 1.010 8 I CA 0.569 61.846 61.300 -0.038 0.000 1.308 8 I CB 1.172 39.059 38.000 -0.188 0.000 1.400 8 I HN 0.003 nan 8.210 nan 0.000 0.488 9 L N 4.489 125.785 121.223 0.123 0.000 2.445 9 L HA 0.586 4.926 4.340 0.000 0.000 0.207 9 L C 0.922 177.913 176.870 0.201 0.000 1.053 9 L CA 0.207 55.140 54.840 0.155 0.000 0.841 9 L CB -0.317 41.845 42.059 0.171 0.000 1.074 9 L HN 0.697 nan 8.230 nan 0.000 0.479 10 A N -0.282 122.729 122.820 0.318 0.000 2.535 10 A HA 0.810 5.130 4.320 0.000 0.000 0.296 10 A C -2.691 175.136 177.584 0.406 0.000 1.248 10 A CA -0.916 51.344 52.037 0.371 0.000 0.686 10 A CB 0.810 20.108 19.000 0.497 0.000 1.315 10 A HN -0.142 nan 8.150 nan 0.000 0.460 11 P HA 0.425 nan 4.420 nan 0.000 0.314 11 P C 1.030 178.386 177.300 0.092 0.000 1.306 11 P CA 0.571 63.863 63.100 0.320 0.000 0.782 11 P CB 0.887 32.776 31.700 0.315 0.000 1.337 12 V N -1.801 118.119 119.914 0.011 0.000 2.221 12 V HA -0.073 4.047 4.120 0.000 0.000 0.242 12 V C 1.272 177.242 176.094 -0.205 0.000 1.041 12 V CA 0.920 63.073 62.300 -0.244 0.000 0.995 12 V CB -1.979 29.667 31.823 -0.295 0.000 0.635 12 V HN 0.385 nan 8.190 nan 0.000 0.448 13 L N 1.993 123.166 121.223 -0.084 0.000 3.639 13 L HA -0.122 4.218 4.340 0.000 0.000 0.648 13 L C -0.197 176.510 176.870 -0.272 0.000 1.130 13 L CA 0.596 55.391 54.840 -0.075 0.000 1.057 13 L CB -2.223 39.922 42.059 0.143 0.000 1.428 13 L HN 1.130 nan 8.230 nan 0.000 0.829 14 S N -2.047 113.220 115.700 -0.721 0.000 2.709 14 S HA 0.244 4.714 4.470 0.000 0.000 0.305 14 S C 0.284 174.536 174.600 -0.581 0.000 0.974 14 S CA -0.384 57.540 58.200 -0.461 0.000 0.837 14 S CB 1.588 64.623 63.200 -0.275 0.000 1.032 14 S HN 0.447 nan 8.310 nan 0.000 0.461 15 E N 2.567 122.624 120.200 -0.239 0.000 2.119 15 E HA -0.325 4.025 4.350 0.000 0.000 0.221 15 E C 1.665 178.193 176.600 -0.120 0.000 1.062 15 E CA 2.429 58.783 56.400 -0.076 0.000 0.894 15 E CB -0.238 29.456 29.700 -0.011 0.000 0.785 15 E HN 0.712 nan 8.360 nan 0.000 0.472 16 K N -0.544 119.767 120.400 -0.148 0.000 2.209 16 K HA -0.165 4.155 4.320 0.000 0.000 0.204 16 K C 1.955 178.413 176.600 -0.237 0.000 1.048 16 K CA 1.116 57.311 56.287 -0.153 0.000 0.940 16 K CB -0.236 32.180 32.500 -0.140 0.000 0.729 16 K HN 0.272 nan 8.250 nan 0.000 0.451 17 A N 0.744 123.351 122.820 -0.354 0.000 1.845 17 A HA -0.166 4.154 4.320 0.000 0.000 0.215 17 A C 1.817 179.138 177.584 -0.438 0.000 1.195 17 A CA 1.410 53.163 52.037 -0.472 0.000 0.616 17 A CB -0.974 17.686 19.000 -0.566 0.000 0.832 17 A HN 0.342 nan 8.150 nan 0.000 0.443 18 Y N -0.137 120.118 120.300 -0.076 0.000 2.014 18 Y HA -0.202 4.348 4.550 0.000 0.000 0.272 18 Y C 2.967 178.924 175.900 0.096 0.000 1.164 18 Y CA 0.560 58.798 58.100 0.230 0.000 1.114 18 Y CB -1.493 37.104 38.460 0.228 0.000 0.961 18 Y HN 0.317 nan 8.280 nan 0.000 0.489 19 A N 0.232 123.154 122.820 0.170 0.000 2.266 19 A HA -0.192 4.128 4.320 0.000 0.000 0.219 19 A C 2.463 180.008 177.584 -0.066 0.000 1.178 19 A CA 1.748 53.818 52.037 0.054 0.000 0.678 19 A CB -1.466 17.540 19.000 0.010 0.000 0.789 19 A HN 0.567 nan 8.150 nan 0.000 0.486 20 G N -2.057 106.604 108.800 -0.231 0.000 2.603 20 G HA2 0.100 4.060 3.960 0.000 0.000 0.214 20 G HA3 0.100 4.060 3.960 0.000 0.000 0.214 20 G C 1.136 175.771 174.900 -0.440 0.000 1.140 20 G CA 0.482 45.360 45.100 -0.370 0.000 0.800 20 G HN 0.492 nan 8.290 nan 0.000 0.533 21 F N 2.038 121.794 119.950 -0.323 0.000 2.250 21 F HA -0.055 4.472 4.527 0.000 0.000 0.301 21 F C 2.974 178.622 175.800 -0.253 0.000 1.077 21 F CA 0.578 58.313 58.000 -0.442 0.000 1.348 21 F CB -0.175 38.656 39.000 -0.282 0.000 1.040 21 F HN 0.231 nan 8.300 nan 0.000 0.509 22 A N -0.453 122.374 122.820 0.012 0.000 1.923 22 A HA -0.251 4.069 4.320 0.000 0.000 0.222 22 A C 1.174 178.757 177.584 -0.003 0.000 1.258 22 A CA 2.031 54.072 52.037 0.007 0.000 0.670 22 A CB -0.699 18.292 19.000 -0.015 0.000 0.834 22 A HN 0.351 nan 8.150 nan 0.000 0.470 23 E N -2.630 117.539 120.200 -0.052 0.000 2.303 23 E HA 0.520 4.870 4.350 0.000 0.000 0.254 23 E C 0.666 177.247 176.600 -0.032 0.000 0.979 23 E CA -0.035 56.353 56.400 -0.021 0.000 0.843 23 E CB 0.164 29.844 29.700 -0.032 0.000 1.245 23 E HN 0.210 nan 8.360 nan 0.000 0.413 24 G N 0.925 109.765 108.800 0.068 0.000 2.990 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.256 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.256 24 G C -0.281 174.655 174.900 0.059 0.000 0.798 24 G CA 0.269 45.496 45.100 0.212 0.000 2.012 24 G HN 0.047 nan 8.290 nan 0.000 0.598 25 K N 1.231 121.468 120.400 -0.271 0.000 2.499 25 K HA 0.229 4.549 4.320 0.000 0.000 0.215 25 K C -1.133 175.013 176.600 -0.757 0.000 1.041 25 K CA -0.500 55.558 56.287 -0.381 0.000 1.031 25 K CB 0.751 33.047 32.500 -0.340 0.000 1.479 25 K HN 0.324 nan 8.250 nan 0.000 0.518 26 Y N 0.632 120.639 120.300 -0.488 0.000 2.328 26 Y HA 0.146 4.696 4.550 0.000 0.000 0.337 26 Y C 0.951 176.274 175.900 -0.961 0.000 1.008 26 Y CA -0.835 56.798 58.100 -0.780 0.000 1.129 26 Y CB 1.625 39.636 38.460 -0.749 0.000 1.185 26 Y HN 0.253 nan 8.280 nan 0.000 0.476 27 T N 2.240 116.285 114.554 -0.847 0.000 3.155 27 T HA 0.601 4.951 4.350 0.000 0.000 0.384 27 T C -0.943 173.416 174.700 -0.567 0.000 1.351 27 T CA -0.795 60.912 62.100 -0.655 0.000 1.198 27 T CB -1.017 67.542 68.868 -0.515 0.000 1.106 27 T HN 0.239 nan 8.240 nan 0.000 0.564 28 F N -0.103 119.726 119.950 -0.203 0.000 2.470 28 F HA 0.795 5.322 4.527 0.000 0.000 0.329 28 F C 0.141 175.859 175.800 -0.136 0.000 1.072 28 F CA -3.383 54.510 58.000 -0.178 0.000 0.989 28 F CB 0.100 39.101 39.000 0.001 0.000 1.193 28 F HN 0.427 nan 8.300 nan 0.000 0.481 29 W N 1.079 122.526 121.300 0.245 0.000 2.124 29 W HA 0.467 5.127 4.660 0.000 0.000 0.356 29 W C 0.237 176.829 176.519 0.122 0.000 1.302 29 W CA 0.025 57.451 57.345 0.135 0.000 1.293 29 W CB 0.264 29.782 29.460 0.097 0.000 1.199 29 W HN 0.586 nan 8.180 nan 0.000 0.606 30 V N -1.911 118.221 119.914 0.363 0.000 3.203 30 V HA 0.386 4.506 4.120 0.000 0.000 0.305 30 V C -0.919 175.298 176.094 0.204 0.000 1.361 30 V CA -1.354 61.078 62.300 0.220 0.000 1.066 30 V CB 1.348 33.264 31.823 0.155 0.000 1.085 30 V HN 0.534 nan 8.190 nan 0.000 0.456 31 H N 2.063 121.173 119.070 0.065 0.000 2.886 31 H HA 0.395 4.951 4.556 0.000 0.000 0.329 31 H C -2.040 173.311 175.328 0.038 0.000 1.044 31 H CA -0.651 55.425 56.048 0.046 0.000 1.456 31 H CB 1.512 31.295 29.762 0.035 0.000 1.464 31 H HN 0.469 nan 8.280 nan 0.000 0.573 32 P HA -0.221 nan 4.420 nan 0.000 0.217 32 P C 0.238 177.441 177.300 -0.162 0.000 1.158 32 P CA 1.878 64.860 63.100 -0.197 0.000 0.887 32 P CB 0.301 31.895 31.700 -0.178 0.000 0.792 33 K N -1.032 119.177 120.400 -0.319 0.000 2.684 33 K HA 0.368 4.688 4.320 0.000 0.000 0.215 33 K C 0.180 176.796 176.600 0.027 0.000 1.073 33 K CA -0.393 55.840 56.287 -0.091 0.000 1.197 33 K CB -0.410 32.042 32.500 -0.080 0.000 0.955 33 K HN 0.023 nan 8.250 nan 0.000 0.473 34 A N 1.120 123.969 122.820 0.048 0.000 2.316 34 A HA 0.262 4.582 4.320 0.000 0.000 0.311 34 A C 0.279 177.900 177.584 0.063 0.000 1.339 34 A CA -0.215 51.884 52.037 0.104 0.000 0.960 34 A CB 0.024 19.109 19.000 0.142 0.000 1.152 34 A HN 0.187 nan 8.150 nan 0.000 0.547 35 T N 1.567 116.157 114.554 0.060 0.000 2.906 35 T HA -0.026 4.324 4.350 0.000 0.000 0.329 35 T C 1.770 176.496 174.700 0.042 0.000 1.091 35 T CA 1.014 63.141 62.100 0.046 0.000 1.127 35 T CB 0.389 69.281 68.868 0.041 0.000 1.035 35 T HN 0.797 nan 8.240 nan 0.000 0.547 36 K N 1.463 121.885 120.400 0.037 0.000 2.288 36 K HA -0.065 4.255 4.320 0.000 0.000 0.201 36 K C 1.719 178.340 176.600 0.036 0.000 1.048 36 K CA 1.305 57.613 56.287 0.036 0.000 0.956 36 K CB -0.111 32.407 32.500 0.030 0.000 0.746 36 K HN 0.461 nan 8.250 nan 0.000 0.461 37 T N 1.358 115.931 114.554 0.031 0.000 2.978 37 T HA -0.009 4.341 4.350 0.000 0.000 0.262 37 T C 1.380 176.095 174.700 0.026 0.000 1.063 37 T CA 0.819 62.935 62.100 0.027 0.000 1.140 37 T CB 0.063 68.944 68.868 0.022 0.000 0.886 37 T HN 0.354 nan 8.240 nan 0.000 0.470 38 E N 0.859 121.076 120.200 0.029 0.000 2.077 38 E HA -0.078 4.272 4.350 0.000 0.000 0.193 38 E C 2.163 178.780 176.600 0.028 0.000 0.989 38 E CA 0.798 57.214 56.400 0.025 0.000 0.800 38 E CB -0.116 29.605 29.700 0.036 0.000 0.746 38 E HN 0.344 nan 8.360 nan 0.000 0.452 39 I N 1.690 122.283 120.570 0.039 0.000 2.194 39 I HA -0.313 3.857 4.170 0.000 0.000 0.246 39 I C 2.512 178.658 176.117 0.049 0.000 1.093 39 I CA 1.448 62.776 61.300 0.047 0.000 1.355 39 I CB -0.868 37.172 38.000 0.066 0.000 1.046 39 I HN 0.150 nan 8.210 nan 0.000 0.413 40 K N 1.659 122.087 120.400 0.047 0.000 1.965 40 K HA -0.210 4.110 4.320 0.000 0.000 0.218 40 K C 1.790 178.417 176.600 0.045 0.000 1.048 40 K CA 2.157 58.474 56.287 0.049 0.000 0.960 40 K CB -0.328 32.196 32.500 0.039 0.000 0.732 40 K HN 0.351 nan 8.250 nan 0.000 0.444 41 N N 0.404 119.121 118.700 0.028 0.000 2.132 41 N HA -0.221 4.519 4.740 0.000 0.000 0.191 41 N C 1.879 177.398 175.510 0.014 0.000 1.015 41 N CA 1.013 54.073 53.050 0.017 0.000 0.864 41 N CB -0.259 38.228 38.487 -0.000 0.000 1.006 41 N HN 0.380 nan 8.380 nan 0.000 0.430 42 A N 0.721 123.547 122.820 0.010 0.000 1.978 42 A HA -0.088 4.232 4.320 0.000 0.000 0.220 42 A C 2.315 179.941 177.584 0.070 0.000 1.170 42 A CA 1.274 53.312 52.037 0.003 0.000 0.636 42 A CB -0.321 18.678 19.000 -0.003 0.000 0.810 42 A HN 0.139 nan 8.150 nan 0.000 0.448 43 V N -1.076 118.894 119.914 0.093 0.000 2.825 43 V HA -0.067 4.053 4.120 0.000 0.000 0.246 43 V C 2.203 178.448 176.094 0.252 0.000 1.068 43 V CA 1.434 63.855 62.300 0.201 0.000 1.088 43 V CB -0.371 31.500 31.823 0.081 0.000 0.733 43 V HN 0.655 nan 8.190 nan 0.000 0.468 44 E N 0.802 121.083 120.200 0.135 0.000 2.204 44 E HA -0.178 4.172 4.350 0.000 0.000 0.195 44 E C 1.783 178.444 176.600 0.101 0.000 0.990 44 E CA 1.624 58.089 56.400 0.108 0.000 0.821 44 E CB 0.118 29.855 29.700 0.062 0.000 0.750 44 E HN 0.742 nan 8.360 nan 0.000 0.477 45 T N -3.878 110.726 114.554 0.085 0.000 3.174 45 T HA 0.514 4.864 4.350 0.000 0.000 0.269 45 T C 0.735 175.501 174.700 0.109 0.000 1.017 45 T CA 0.105 62.234 62.100 0.047 0.000 0.899 45 T CB 1.262 70.107 68.868 -0.037 0.000 1.077 45 T HN 0.089 nan 8.240 nan 0.000 0.552 46 A N 0.517 123.450 122.820 0.188 0.000 2.312 46 A HA 0.683 5.003 4.320 0.000 0.000 0.215 46 A C -0.172 177.229 177.584 -0.304 0.000 1.256 46 A CA -0.201 51.935 52.037 0.165 0.000 0.966 46 A CB 0.511 19.677 19.000 0.277 0.000 1.053 46 A HN 0.442 nan 8.150 nan 0.000 0.510 47 F N 0.646 120.632 119.950 0.061 0.000 2.617 47 F HA 0.280 4.807 4.527 0.000 0.000 0.325 47 F C 0.542 176.354 175.800 0.019 0.000 1.179 47 F CA -1.203 56.813 58.000 0.026 0.000 0.965 47 F CB 1.601 40.608 39.000 0.011 0.000 1.232 47 F HN 0.146 nan 8.300 nan 0.000 0.461 48 K N 1.398 121.873 120.400 0.125 0.000 3.218 48 K HA 0.153 4.473 4.320 0.000 0.000 0.267 48 K C 0.014 176.666 176.600 0.086 0.000 0.733 48 K CA 0.208 56.545 56.287 0.084 0.000 1.001 48 K CB -0.790 31.738 32.500 0.047 0.000 0.930 48 K HN 0.414 nan 8.250 nan 0.000 0.431 49 V N -2.513 117.468 119.914 0.111 0.000 3.204 49 V HA 0.529 4.649 4.120 0.000 0.000 0.316 49 V C -0.661 175.469 176.094 0.060 0.000 1.160 49 V CA -1.326 61.016 62.300 0.070 0.000 1.044 49 V CB 1.670 33.517 31.823 0.041 0.000 1.136 49 V HN 0.280 nan 8.190 nan 0.000 0.455 50 K N 0.512 120.937 120.400 0.042 0.000 2.259 50 K HA 0.777 5.097 4.320 0.000 0.000 0.252 50 K C -1.440 175.181 176.600 0.036 0.000 0.936 50 K CA -0.597 55.713 56.287 0.039 0.000 0.810 50 K CB 2.099 34.618 32.500 0.032 0.000 1.143 50 K HN 0.732 nan 8.250 nan 0.000 0.427 51 V N 3.978 123.915 119.914 0.038 0.000 2.581 51 V HA 0.305 4.425 4.120 0.000 0.000 0.303 51 V C 0.377 176.490 176.094 0.032 0.000 1.041 51 V CA -0.714 61.609 62.300 0.039 0.000 0.907 51 V CB 1.525 33.377 31.823 0.048 0.000 0.994 51 V HN 0.788 nan 8.190 nan 0.000 0.442 52 V N 1.779 121.711 119.914 0.030 0.000 3.090 52 V HA 0.330 4.450 4.120 0.000 0.000 0.237 52 V C 0.319 176.423 176.094 0.018 0.000 1.209 52 V CA 0.332 62.645 62.300 0.023 0.000 1.209 52 V CB 0.419 32.254 31.823 0.020 0.000 0.971 52 V HN 0.793 nan 8.190 nan 0.000 0.477 53 K N 0.841 121.251 120.400 0.017 0.000 2.716 53 K HA 0.533 4.853 4.320 0.000 0.000 0.249 53 K C -1.597 175.008 176.600 0.009 0.000 1.004 53 K CA -0.043 56.250 56.287 0.010 0.000 0.968 53 K CB 1.672 34.174 32.500 0.003 0.000 1.214 53 K HN -0.029 nan 8.250 nan 0.000 0.476 54 V N 4.242 124.165 119.914 0.016 0.000 2.472 54 V HA 0.488 4.608 4.120 0.000 0.000 0.290 54 V C -0.295 175.803 176.094 0.007 0.000 1.037 54 V CA -0.689 61.622 62.300 0.017 0.000 0.908 54 V CB 1.655 33.502 31.823 0.040 0.000 0.985 54 V HN 0.794 nan 8.190 nan 0.000 0.454 55 N N 1.770 120.465 118.700 -0.008 0.000 2.258 55 N HA 0.707 5.447 4.740 0.000 0.000 0.299 55 N C -0.648 174.851 175.510 -0.018 0.000 1.047 55 N CA -0.531 52.510 53.050 -0.015 0.000 0.814 55 N CB 2.578 41.047 38.487 -0.031 0.000 1.413 55 N HN 0.811 nan 8.380 nan 0.000 0.478 56 T N -0.683 113.865 114.554 -0.010 0.000 2.819 56 T HA 0.798 5.148 4.350 0.000 0.000 0.282 56 T C -1.050 173.640 174.700 -0.017 0.000 1.035 56 T CA -0.677 61.413 62.100 -0.017 0.000 1.010 56 T CB 1.474 70.334 68.868 -0.013 0.000 1.267 56 T HN 0.350 nan 8.240 nan 0.000 0.549 57 L N -2.037 119.164 121.223 -0.037 0.000 3.002 57 L HA 0.475 4.815 4.340 0.000 0.000 0.267 57 L C -1.738 175.099 176.870 -0.056 0.000 0.997 57 L CA -0.859 53.980 54.840 -0.002 0.000 0.961 57 L CB 0.658 42.730 42.059 0.021 0.000 1.502 57 L HN 0.915 nan 8.230 nan 0.000 0.408 58 H N 0.578 119.679 119.070 0.051 0.000 2.467 58 H HA 0.679 5.235 4.556 0.000 0.000 0.326 58 H C -0.833 174.539 175.328 0.075 0.000 1.094 58 H CA -0.414 55.671 56.048 0.061 0.000 1.253 58 H CB 2.817 32.599 29.762 0.033 0.000 1.439 58 H HN 0.422 nan 8.280 nan 0.000 0.479 59 V N 5.143 125.174 119.914 0.196 0.000 2.293 59 V HA 0.155 4.275 4.120 0.000 0.000 0.275 59 V C 0.647 176.810 176.094 0.115 0.000 1.021 59 V CA -0.711 61.690 62.300 0.168 0.000 0.815 59 V CB 1.043 33.018 31.823 0.254 0.000 1.025 59 V HN 0.626 nan 8.190 nan 0.000 0.448 60 R N 3.173 123.727 120.500 0.089 0.000 2.640 60 R HA 0.284 4.624 4.340 0.000 0.000 0.270 60 R C 0.719 177.037 176.300 0.031 0.000 1.024 60 R CA 0.393 56.524 56.100 0.051 0.000 1.085 60 R CB 0.574 30.896 30.300 0.036 0.000 0.963 60 R HN 0.855 nan 8.270 nan 0.000 0.426 61 G N 4.181 112.985 108.800 0.008 0.000 2.351 61 G HA2 0.085 4.045 3.960 0.000 0.000 0.287 61 G HA3 0.085 4.045 3.960 0.000 0.000 0.287 61 G C -0.446 174.451 174.900 -0.004 0.000 1.159 61 G CA -0.529 44.563 45.100 -0.013 0.000 0.929 61 G HN 0.601 nan 8.290 nan 0.000 0.435 62 K N 1.036 121.436 120.400 -0.000 0.000 2.443 62 K HA -0.023 4.297 4.320 0.000 0.000 0.268 62 K C 0.306 176.907 176.600 0.002 0.000 0.971 62 K CA 0.649 56.940 56.287 0.006 0.000 0.902 62 K CB 0.498 33.003 32.500 0.009 0.000 0.950 62 K HN 0.448 nan 8.250 nan 0.000 0.525 63 K N 1.729 122.133 120.400 0.006 0.000 2.206 63 K HA 0.206 4.526 4.320 0.000 0.000 0.264 63 K C -0.924 175.681 176.600 0.009 0.000 0.967 63 K CA -0.333 55.958 56.287 0.007 0.000 0.844 63 K CB 1.026 33.530 32.500 0.008 0.000 1.099 63 K HN 0.280 nan 8.250 nan 0.000 0.441 64 K N 2.312 122.719 120.400 0.011 0.000 2.385 64 K HA 0.464 4.784 4.320 0.000 0.000 0.248 64 K C -1.106 175.508 176.600 0.023 0.000 0.955 64 K CA -0.991 55.305 56.287 0.015 0.000 0.816 64 K CB 2.232 34.739 32.500 0.012 0.000 1.250 64 K HN 0.426 nan 8.250 nan 0.000 0.434 65 R N 2.075 122.591 120.500 0.027 0.000 2.795 65 R HA 0.602 4.942 4.340 0.000 0.000 0.275 65 R C -1.863 174.465 176.300 0.046 0.000 0.981 65 R CA -0.730 55.392 56.100 0.037 0.000 0.917 65 R CB 1.360 31.674 30.300 0.023 0.000 1.202 65 R HN 0.579 nan 8.270 nan 0.000 0.469 66 L N 3.633 124.899 121.223 0.073 0.000 2.505 66 L HA 0.441 4.781 4.340 0.000 0.000 0.266 66 L C 0.328 177.268 176.870 0.116 0.000 0.954 66 L CA 0.334 55.226 54.840 0.088 0.000 0.852 66 L CB 1.677 43.795 42.059 0.098 0.000 1.282 66 L HN 0.970 nan 8.230 nan 0.000 0.403 67 G N 4.661 113.500 108.800 0.067 0.000 2.629 67 G HA2 -0.440 3.520 3.960 0.000 0.000 0.313 67 G HA3 -0.440 3.520 3.960 0.000 0.000 0.313 67 G C 0.418 175.270 174.900 -0.079 0.000 1.217 67 G CA 1.074 46.186 45.100 0.021 0.000 0.994 67 G HN 1.027 nan 8.290 nan 0.000 0.549 68 R N -0.371 119.965 120.500 -0.274 0.000 2.362 68 R HA 0.469 4.809 4.340 0.000 0.000 0.227 68 R C 0.272 176.301 176.300 -0.452 0.000 0.905 68 R CA 0.146 56.016 56.100 -0.383 0.000 1.067 68 R CB -0.190 29.828 30.300 -0.469 0.000 1.078 68 R HN 0.507 nan 8.270 nan 0.000 0.516 69 Y N 0.944 121.243 120.300 -0.001 0.000 2.326 69 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 69 Y C -0.099 175.799 175.900 -0.002 0.000 1.023 69 Y CA -1.142 56.957 58.100 -0.001 0.000 1.143 69 Y CB 1.257 39.716 38.460 -0.002 0.000 1.183 69 Y HN -0.031 nan 8.280 nan 0.000 0.485 70 L N 2.754 124.049 121.223 0.119 0.000 2.354 70 L HA 0.991 5.331 4.340 0.000 0.000 0.269 70 L C -0.110 176.797 176.870 0.062 0.000 1.005 70 L CA -0.221 54.659 54.840 0.067 0.000 0.819 70 L CB 1.979 44.056 42.059 0.030 0.000 1.311 70 L HN 0.832 nan 8.230 nan 0.000 0.423 71 G N 2.674 111.499 108.800 0.042 0.000 2.489 71 G HA2 0.389 4.349 3.960 0.000 0.000 0.305 71 G HA3 0.389 4.349 3.960 0.000 0.000 0.305 71 G C -2.127 172.782 174.900 0.016 0.000 1.311 71 G CA -0.747 44.370 45.100 0.029 0.000 0.813 71 G HN 0.507 nan 8.290 nan 0.000 0.480 72 K N -0.232 120.172 120.400 0.008 0.000 2.443 72 K HA 0.650 4.970 4.320 0.000 0.000 0.251 72 K C -0.455 176.139 176.600 -0.009 0.000 0.972 72 K CA -0.888 55.399 56.287 -0.000 0.000 0.833 72 K CB 2.881 35.380 32.500 -0.001 0.000 1.317 72 K HN 0.385 nan 8.250 nan 0.000 0.441 73 R N 1.564 122.053 120.500 -0.017 0.000 2.532 73 R HA 0.320 4.660 4.340 0.000 0.000 0.272 73 R C -2.182 174.093 176.300 -0.042 0.000 1.032 73 R CA -1.836 54.244 56.100 -0.033 0.000 1.089 73 R CB 0.462 30.736 30.300 -0.043 0.000 1.098 73 R HN 0.483 nan 8.270 nan 0.000 0.526 74 P HA -0.037 nan 4.420 nan 0.000 0.266 74 P C -1.147 176.110 177.300 -0.072 0.000 1.195 74 P CA 0.186 63.249 63.100 -0.061 0.000 0.768 74 P CB 0.467 32.121 31.700 -0.076 0.000 0.838 75 D N 2.514 122.890 120.400 -0.039 0.000 2.317 75 D HA 0.273 4.913 4.640 0.000 0.000 0.252 75 D C 0.633 176.924 176.300 -0.015 0.000 1.174 75 D CA 0.078 54.072 54.000 -0.009 0.000 0.866 75 D CB 0.568 41.389 40.800 0.034 0.000 1.127 75 D HN 0.175 nan 8.370 nan 0.000 0.467 76 R N 1.548 122.030 120.500 -0.031 0.000 2.843 76 R HA 0.652 4.992 4.340 0.000 0.000 0.232 76 R C -0.379 175.966 176.300 0.074 0.000 1.305 76 R CA -0.938 55.147 56.100 -0.025 0.000 1.096 76 R CB 0.787 30.948 30.300 -0.232 0.000 1.455 76 R HN 0.261 nan 8.270 nan 0.000 0.520 77 K N 0.865 121.343 120.400 0.131 0.000 2.761 77 K HA 0.182 4.502 4.320 0.000 0.000 0.257 77 K C -1.452 175.242 176.600 0.156 0.000 1.053 77 K CA -0.588 55.695 56.287 -0.006 0.000 1.035 77 K CB 0.570 32.892 32.500 -0.298 0.000 1.267 77 K HN 0.577 nan 8.250 nan 0.000 0.505 78 K N 2.157 122.658 120.400 0.169 0.000 2.143 78 K HA 0.719 5.040 4.320 0.000 0.000 0.272 78 K C -0.844 175.741 176.600 -0.025 0.000 1.001 78 K CA -0.797 55.510 56.287 0.033 0.000 0.915 78 K CB 1.899 34.229 32.500 -0.284 0.000 1.047 78 K HN 0.356 nan 8.250 nan 0.000 0.458 79 A N 3.457 126.280 122.820 0.005 0.000 2.374 79 A HA 0.565 4.885 4.320 0.000 0.000 0.317 79 A C -0.557 176.995 177.584 -0.054 0.000 1.094 79 A CA -1.212 50.831 52.037 0.010 0.000 0.765 79 A CB 0.727 19.781 19.000 0.090 0.000 1.268 79 A HN 0.930 nan 8.150 nan 0.000 0.438 80 I N 0.752 121.269 120.570 -0.089 0.000 2.354 80 I HA 0.652 4.822 4.170 0.000 0.000 0.286 80 I C -0.444 175.623 176.117 -0.084 0.000 1.007 80 I CA -0.872 60.329 61.300 -0.166 0.000 1.167 80 I CB 1.297 39.185 38.000 -0.187 0.000 1.320 80 I HN 0.376 nan 8.210 nan 0.000 0.458 81 V N 3.105 122.977 119.914 -0.071 0.000 2.498 81 V HA 0.451 4.571 4.120 0.000 0.000 0.279 81 V C 0.061 176.174 176.094 0.031 0.000 1.048 81 V CA -0.431 61.887 62.300 0.030 0.000 0.967 81 V CB 1.157 33.057 31.823 0.129 0.000 0.988 81 V HN 0.890 nan 8.190 nan 0.000 0.473 82 Q N 4.143 123.964 119.800 0.034 0.000 2.465 82 Q HA 0.444 4.784 4.340 0.000 0.000 0.237 82 Q C -0.687 175.350 176.000 0.062 0.000 1.051 82 Q CA -0.336 55.491 55.803 0.040 0.000 0.874 82 Q CB 0.889 29.634 28.738 0.011 0.000 1.207 82 Q HN 0.812 nan 8.270 nan 0.000 0.508 83 V N 3.239 123.215 119.914 0.104 0.000 2.673 83 V HA 0.242 4.362 4.120 0.000 0.000 0.303 83 V C 0.864 176.994 176.094 0.060 0.000 1.046 83 V CA 0.077 62.419 62.300 0.069 0.000 1.126 83 V CB 0.083 31.948 31.823 0.071 0.000 0.934 83 V HN 0.932 nan 8.190 nan 0.000 0.487 84 A N 8.052 130.897 122.820 0.042 0.000 2.567 84 A HA 0.243 4.563 4.320 0.000 0.000 0.236 84 A C -1.604 176.004 177.584 0.040 0.000 1.088 84 A CA -0.642 51.416 52.037 0.036 0.000 0.776 84 A CB -0.643 18.375 19.000 0.030 0.000 1.033 84 A HN 0.813 nan 8.150 nan 0.000 0.513 85 P HA 0.178 nan 4.420 nan 0.000 0.258 85 P C 0.894 178.215 177.300 0.036 0.000 1.187 85 P CA 1.565 64.684 63.100 0.032 0.000 0.767 85 P CB 0.307 32.022 31.700 0.024 0.000 0.770 86 G N 3.449 112.275 108.800 0.044 0.000 3.626 86 G HA2 -0.201 3.759 3.960 0.000 0.000 0.241 86 G HA3 -0.201 3.759 3.960 0.000 0.000 0.241 86 G C -0.055 174.878 174.900 0.055 0.000 1.824 86 G CA -0.311 44.815 45.100 0.043 0.000 1.511 86 G HN 0.536 nan 8.290 nan 0.000 0.600 87 Q N 1.795 121.623 119.800 0.047 0.000 2.560 87 Q HA 0.388 4.728 4.340 0.000 0.000 0.303 87 Q C 0.653 176.689 176.000 0.060 0.000 1.230 87 Q CA 1.757 57.587 55.803 0.044 0.000 1.023 87 Q CB 0.146 28.903 28.738 0.031 0.000 1.317 87 Q HN 0.910 nan 8.270 nan 0.000 0.482 88 K N -1.208 119.211 120.400 0.030 0.000 2.680 88 K HA 0.524 4.844 4.320 0.000 0.000 0.295 88 K C -1.287 175.261 176.600 -0.088 0.000 1.052 88 K CA -0.890 55.407 56.287 0.017 0.000 0.863 88 K CB 0.771 33.370 32.500 0.166 0.000 1.549 88 K HN 0.401 nan 8.250 nan 0.000 0.391 89 I N 2.465 122.928 120.570 -0.179 0.000 2.460 89 I HA 0.116 4.286 4.170 0.000 0.000 0.277 89 I C 0.765 176.936 176.117 0.091 0.000 1.057 89 I CA -0.569 60.685 61.300 -0.077 0.000 1.179 89 I CB 1.322 39.121 38.000 -0.335 0.000 1.329 89 I HN 0.616 nan 8.210 nan 0.000 0.478 90 E N 3.451 123.702 120.200 0.085 0.000 2.209 90 E HA -0.227 4.123 4.350 0.000 0.000 0.196 90 E C 2.140 178.780 176.600 0.067 0.000 0.993 90 E CA 1.251 57.686 56.400 0.058 0.000 0.819 90 E CB 0.119 29.844 29.700 0.042 0.000 0.745 90 E HN 0.791 nan 8.360 nan 0.000 0.477 91 A N 1.251 124.149 122.820 0.130 0.000 1.873 91 A HA -0.185 4.135 4.320 0.000 0.000 0.218 91 A C 2.375 180.045 177.584 0.143 0.000 1.193 91 A CA 1.332 53.461 52.037 0.153 0.000 0.629 91 A CB -0.708 18.454 19.000 0.271 0.000 0.826 91 A HN 0.186 nan 8.150 nan 0.000 0.447 92 L N -0.554 120.782 121.223 0.189 0.000 2.034 92 L HA -0.062 4.278 4.340 0.000 0.000 0.203 92 L C 0.681 177.461 176.870 -0.150 0.000 1.074 92 L CA 0.376 55.308 54.840 0.154 0.000 0.748 92 L CB -0.619 41.703 42.059 0.437 0.000 0.905 92 L HN 0.393 nan 8.230 nan 0.000 0.439 93 E N 1.392 121.457 120.200 -0.224 0.000 2.558 93 E HA 0.138 4.488 4.350 0.000 0.000 0.235 93 E C 0.142 176.579 176.600 -0.273 0.000 1.217 93 E CA 0.358 56.516 56.400 -0.403 0.000 0.955 93 E CB -0.465 29.131 29.700 -0.172 0.000 1.027 93 E HN 0.436 nan 8.360 nan 0.000 0.491 94 G N 0.000 108.591 108.800 -0.348 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 44.960 45.100 -0.233 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925