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 2idq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFARG DATA SEQUENCE KVVVE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.241 176.300 -0.099 0.000 2.045 1 D CA 0.000 53.950 54.000 -0.082 0.000 0.868 1 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 2 K N -0.234 120.079 120.400 -0.144 0.000 2.397 2 K HA 0.642 4.930 4.320 -0.053 0.000 0.202 2 K C -0.201 176.209 176.600 -0.318 0.000 1.022 2 K CA -0.087 56.099 56.287 -0.168 0.000 1.141 2 K CB 1.098 33.515 32.500 -0.138 0.000 0.857 2 K HN 0.323 nan 8.250 nan 0.000 0.514 3 A N 0.845 123.444 122.820 -0.370 0.000 2.572 3 A HA 0.545 4.833 4.320 -0.053 0.000 0.295 3 A C -0.498 176.886 177.584 -0.335 0.000 1.072 3 A CA -0.700 51.037 52.037 -0.500 0.000 0.691 3 A CB 1.331 19.815 19.000 -0.859 0.000 1.291 3 A HN 0.094 nan 8.150 nan 0.000 0.404 4 T N -1.256 113.113 114.554 -0.308 0.000 2.932 4 T HA 0.767 5.085 4.350 -0.053 0.000 0.289 4 T C -0.578 173.983 174.700 -0.232 0.000 1.039 4 T CA -0.519 61.453 62.100 -0.215 0.000 1.024 4 T CB 1.045 69.823 68.868 -0.150 0.000 1.090 4 T HN 0.512 nan 8.240 nan 0.000 0.496 5 I N 2.941 123.410 120.570 -0.168 0.000 2.405 5 I HA 0.290 4.428 4.170 -0.053 0.000 0.280 5 I C -1.713 174.336 176.117 -0.114 0.000 1.027 5 I CA -2.353 58.851 61.300 -0.160 0.000 1.161 5 I CB 1.856 39.810 38.000 -0.078 0.000 1.300 5 I HN 0.512 nan 8.210 nan 0.000 0.463 6 P HA -0.114 nan 4.420 nan 0.000 0.215 6 P C 0.408 177.667 177.300 -0.069 0.000 1.153 6 P CA 1.067 64.104 63.100 -0.105 0.000 0.853 6 P CB 0.292 31.914 31.700 -0.129 0.000 0.788 7 S N -0.906 114.788 115.700 -0.011 0.000 2.707 7 S HA 0.174 4.612 4.470 -0.053 0.000 0.303 7 S C 0.806 175.536 174.600 0.217 0.000 1.132 7 S CA -0.618 57.635 58.200 0.089 0.000 1.046 7 S CB 0.675 63.953 63.200 0.130 0.000 1.004 7 S HN -0.128 nan 8.310 nan 0.000 0.483 8 E N 1.960 122.261 120.200 0.168 0.000 2.204 8 E HA -0.030 4.288 4.350 -0.053 0.000 0.194 8 E C 0.795 177.516 176.600 0.201 0.000 0.989 8 E CA 0.460 56.977 56.400 0.197 0.000 0.824 8 E CB -0.036 29.718 29.700 0.089 0.000 0.756 8 E HN 0.519 nan 8.360 nan 0.000 0.477 9 S N 1.434 117.250 115.700 0.193 0.000 2.584 9 S HA 0.233 4.671 4.470 -0.053 0.000 0.273 9 S C -2.438 172.330 174.600 0.280 0.000 1.311 9 S CA -1.696 56.608 58.200 0.173 0.000 1.034 9 S CB 0.933 64.218 63.200 0.142 0.000 0.939 9 S HN -0.228 nan 8.310 nan 0.000 0.513 10 P HA 0.303 nan 4.420 nan 0.000 0.271 10 P C -0.857 176.557 177.300 0.192 0.000 1.233 10 P CA -0.147 63.018 63.100 0.108 0.000 0.789 10 P CB 0.200 31.897 31.700 -0.005 0.000 0.951 11 F N -2.054 117.962 119.950 0.109 0.000 2.692 11 F HA 0.827 5.323 4.527 -0.051 0.000 0.320 11 F C -0.731 175.112 175.800 0.073 0.000 1.123 11 F CA -2.019 56.026 58.000 0.076 0.000 0.961 11 F CB 0.387 39.426 39.000 0.065 0.000 1.383 11 F HN 0.285 nan 8.300 nan 0.000 0.483 12 A N 0.636 123.609 122.820 0.254 0.000 2.407 12 A HA 0.583 4.871 4.320 -0.053 0.000 0.248 12 A C 1.256 178.922 177.584 0.136 0.000 1.082 12 A CA -0.025 52.092 52.037 0.134 0.000 0.785 12 A CB 0.149 19.226 19.000 0.128 0.000 1.020 12 A HN 1.534 nan 8.150 nan 0.000 0.489 13 A N 2.092 124.950 122.820 0.063 0.000 1.948 13 A HA 0.048 4.336 4.320 -0.053 0.000 0.220 13 A C 2.224 179.870 177.584 0.104 0.000 1.177 13 A CA 2.405 54.482 52.037 0.067 0.000 0.636 13 A CB -0.864 18.164 19.000 0.047 0.000 0.815 13 A HN 1.751 nan 8.150 nan 0.000 0.449 14 A N -0.599 122.279 122.820 0.097 0.000 2.119 14 A HA -0.044 4.243 4.320 -0.053 0.000 0.217 14 A C 1.686 179.334 177.584 0.108 0.000 1.153 14 A CA 1.282 53.371 52.037 0.086 0.000 0.692 14 A CB -0.353 18.686 19.000 0.065 0.000 0.799 14 A HN 0.654 nan 8.150 nan 0.000 0.458 15 E N -0.338 119.963 120.200 0.168 0.000 2.489 15 E HA 0.114 4.432 4.350 -0.053 0.000 0.193 15 E C -0.310 176.409 176.600 0.198 0.000 1.057 15 E CA -0.362 56.140 56.400 0.169 0.000 0.866 15 E CB 0.205 30.034 29.700 0.214 0.000 0.916 15 E HN 0.349 nan 8.360 nan 0.000 0.500 16 V N 2.255 122.324 119.914 0.260 0.000 2.763 16 V HA 0.038 4.126 4.120 -0.053 0.000 0.306 16 V C 0.675 176.836 176.094 0.112 0.000 1.059 16 V CA -0.169 62.282 62.300 0.251 0.000 1.138 16 V CB 0.778 32.721 31.823 0.200 0.000 0.940 16 V HN 0.201 nan 8.190 nan 0.000 0.489 17 A N 3.954 126.820 122.820 0.076 0.000 2.520 17 A HA 0.151 4.439 4.320 -0.053 0.000 0.235 17 A C 0.251 177.851 177.584 0.027 0.000 1.065 17 A CA -0.370 51.683 52.037 0.025 0.000 0.764 17 A CB -0.170 18.833 19.000 0.005 0.000 1.002 17 A HN 0.882 nan 8.150 nan 0.000 0.502 18 D N 0.619 121.027 120.400 0.014 0.000 2.493 18 D HA 0.374 4.982 4.640 -0.053 0.000 0.240 18 D C 1.394 177.699 176.300 0.008 0.000 1.142 18 D CA 2.030 56.038 54.000 0.012 0.000 0.872 18 D CB 0.366 41.169 40.800 0.006 0.000 1.173 18 D HN 1.132 nan 8.370 nan 0.000 0.467 19 G N 1.548 110.353 108.800 0.008 0.000 2.155 19 G HA2 -0.212 3.716 3.960 -0.053 0.000 0.257 19 G HA3 -0.212 3.716 3.960 -0.053 0.000 0.257 19 G C 0.585 175.485 174.900 -0.000 0.000 0.983 19 G CA 0.313 45.414 45.100 0.003 0.000 0.676 19 G HN 0.860 nan 8.290 nan 0.000 0.528 20 A N -0.470 122.353 122.820 0.005 0.000 2.507 20 A HA 0.527 4.815 4.320 -0.053 0.000 0.235 20 A C 0.735 178.306 177.584 -0.021 0.000 1.070 20 A CA 0.498 52.534 52.037 -0.001 0.000 0.768 20 A CB 0.209 19.221 19.000 0.020 0.000 1.011 20 A HN 0.892 nan 8.150 nan 0.000 0.502 21 I N 2.338 122.882 120.570 -0.043 0.000 2.281 21 I HA 0.196 4.334 4.170 -0.053 0.000 0.293 21 I C -0.506 175.532 176.117 -0.132 0.000 1.085 21 I CA -0.068 61.186 61.300 -0.077 0.000 1.257 21 I CB 0.589 38.539 38.000 -0.084 0.000 1.430 21 I HN 0.229 nan 8.210 nan 0.000 0.489 22 V N 7.473 127.323 119.914 -0.108 0.000 2.483 22 V HA 0.370 4.458 4.120 -0.053 0.000 0.295 22 V C 0.042 176.049 176.094 -0.145 0.000 1.035 22 V CA -0.675 61.552 62.300 -0.122 0.000 0.896 22 V CB 2.255 34.054 31.823 -0.040 0.000 0.986 22 V HN 0.317 nan 8.190 nan 0.000 0.447 23 V N 4.083 123.859 119.914 -0.230 0.000 2.357 23 V HA 0.399 4.487 4.120 -0.053 0.000 0.284 23 V C -0.302 175.836 176.094 0.072 0.000 1.018 23 V CA -0.759 61.473 62.300 -0.113 0.000 0.841 23 V CB 1.567 33.225 31.823 -0.276 0.000 0.991 23 V HN 0.802 nan 8.190 nan 0.000 0.437 24 D N 4.305 124.774 120.400 0.115 0.000 2.304 24 D HA 0.500 5.108 4.640 -0.053 0.000 0.247 24 D C -0.232 176.190 176.300 0.203 0.000 1.089 24 D CA 0.071 54.158 54.000 0.144 0.000 0.910 24 D CB 2.094 42.948 40.800 0.091 0.000 1.199 24 D HN 0.349 nan 8.370 nan 0.000 0.426 25 I N 1.127 121.804 120.570 0.178 0.000 2.389 25 I HA 0.601 4.739 4.170 -0.053 0.000 0.288 25 I C -0.107 176.029 176.117 0.031 0.000 0.999 25 I CA -0.568 60.780 61.300 0.080 0.000 1.129 25 I CB 1.627 39.661 38.000 0.057 0.000 1.288 25 I HN 0.275 nan 8.210 nan 0.000 0.444 26 A N 4.732 127.538 122.820 -0.025 0.000 2.604 26 A HA 0.609 4.897 4.320 -0.053 0.000 0.295 26 A C -0.183 177.387 177.584 -0.023 0.000 1.067 26 A CA -0.732 51.310 52.037 0.008 0.000 0.683 26 A CB 1.291 20.311 19.000 0.033 0.000 1.281 26 A HN 0.731 nan 8.150 nan 0.000 0.407 27 K N 1.645 122.049 120.400 0.005 0.000 3.071 27 K HA -0.176 4.112 4.320 -0.053 0.000 0.265 27 K C 0.093 176.676 176.600 -0.028 0.000 1.060 27 K CA 0.836 57.120 56.287 -0.004 0.000 0.767 27 K CB -1.410 31.086 32.500 -0.007 0.000 1.241 27 K HN 1.253 nan 8.250 nan 0.000 0.486 28 M N -2.722 116.847 119.600 -0.052 0.000 2.653 28 M HA -0.218 4.230 4.480 -0.053 0.000 0.203 28 M C -0.475 175.717 176.300 -0.179 0.000 0.502 28 M CA 1.733 56.971 55.300 -0.103 0.000 0.601 28 M CB -2.186 30.449 32.600 0.059 0.000 2.228 28 M HN 0.356 nan 8.290 nan 0.000 0.711 29 K N -0.927 119.310 120.400 -0.272 0.000 2.536 29 K HA 0.639 4.927 4.320 -0.053 0.000 0.269 29 K C -1.023 175.401 176.600 -0.295 0.000 0.965 29 K CA -0.798 55.340 56.287 -0.248 0.000 0.860 29 K CB 1.631 34.100 32.500 -0.052 0.000 1.423 29 K HN -0.088 nan 8.250 nan 0.000 0.438 30 Y N 1.747 122.066 120.300 0.031 0.000 2.402 30 Y HA 0.033 4.554 4.550 -0.048 0.000 0.333 30 Y C 1.364 177.320 175.900 0.094 0.000 1.076 30 Y CA -0.016 58.156 58.100 0.119 0.000 1.299 30 Y CB 0.565 39.157 38.460 0.221 0.000 1.197 30 Y HN 0.642 nan 8.280 nan 0.000 0.517 31 E N 1.239 121.571 120.200 0.220 0.000 2.274 31 E HA -0.052 4.266 4.350 -0.053 0.000 0.194 31 E C -0.134 176.547 176.600 0.134 0.000 0.996 31 E CA 0.899 57.380 56.400 0.135 0.000 0.840 31 E CB 0.184 29.943 29.700 0.098 0.000 0.772 31 E HN 0.534 nan 8.360 nan 0.000 0.491 32 T N 2.308 116.967 114.554 0.175 0.000 3.155 32 T HA 0.154 4.472 4.350 -0.053 0.000 0.384 32 T C -2.125 172.680 174.700 0.174 0.000 1.351 32 T CA -1.315 60.868 62.100 0.137 0.000 1.198 32 T CB 1.423 70.347 68.868 0.093 0.000 1.106 32 T HN -0.002 nan 8.240 nan 0.000 0.564 33 P HA 0.046 nan 4.420 nan 0.000 0.233 33 P C 0.201 177.537 177.300 0.060 0.000 1.167 33 P CA 0.615 63.782 63.100 0.111 0.000 0.770 33 P CB 0.556 32.310 31.700 0.089 0.000 0.837 34 E N 0.231 120.482 120.200 0.085 0.000 2.279 34 E HA 0.404 4.722 4.350 -0.053 0.000 0.252 34 E C -1.704 174.970 176.600 0.123 0.000 0.894 34 E CA -0.899 55.551 56.400 0.083 0.000 0.785 34 E CB 0.807 30.568 29.700 0.101 0.000 1.237 34 E HN -0.152 nan 8.360 nan 0.000 0.418 35 L N 4.924 126.189 121.223 0.070 0.000 2.341 35 L HA 0.426 4.734 4.340 -0.053 0.000 0.278 35 L C -1.341 175.502 176.870 -0.044 0.000 1.005 35 L CA -0.479 54.397 54.840 0.059 0.000 0.818 35 L CB 1.396 43.455 42.059 -0.000 0.000 1.259 35 L HN 0.589 nan 8.230 nan 0.000 0.418 36 H N 4.935 123.984 119.070 -0.034 0.000 2.504 36 H HA 0.651 5.174 4.556 -0.055 0.000 0.322 36 H C -0.580 174.715 175.328 -0.055 0.000 1.055 36 H CA -0.471 55.553 56.048 -0.041 0.000 1.231 36 H CB 1.817 31.564 29.762 -0.025 0.000 1.417 36 H HN 0.587 nan 8.280 nan 0.000 0.472 37 V N 0.677 120.582 119.914 -0.014 0.000 3.158 37 V HA 0.539 4.627 4.120 -0.053 0.000 0.311 37 V C -0.320 175.775 176.094 0.001 0.000 1.181 37 V CA -1.213 61.073 62.300 -0.023 0.000 1.054 37 V CB 2.472 34.244 31.823 -0.085 0.000 1.085 37 V HN 0.744 nan 8.190 nan 0.000 0.446 38 K N 0.801 121.210 120.400 0.015 0.000 2.095 38 K HA 0.714 5.002 4.320 -0.053 0.000 0.252 38 K C -0.660 175.970 176.600 0.049 0.000 0.977 38 K CA -0.682 55.624 56.287 0.031 0.000 0.900 38 K CB 1.858 34.374 32.500 0.027 0.000 1.060 38 K HN 0.589 nan 8.250 nan 0.000 0.449 39 V N 2.103 122.053 119.914 0.059 0.000 2.644 39 V HA 0.084 4.172 4.120 -0.053 0.000 0.305 39 V C 1.456 177.586 176.094 0.060 0.000 1.053 39 V CA 1.823 64.168 62.300 0.075 0.000 1.186 39 V CB -0.016 31.846 31.823 0.064 0.000 0.895 39 V HN 1.152 nan 8.190 nan 0.000 0.490 40 G N 3.620 112.462 108.800 0.070 0.000 2.195 40 G HA2 -0.189 3.739 3.960 -0.053 0.000 0.246 40 G HA3 -0.189 3.739 3.960 -0.053 0.000 0.246 40 G C -0.055 174.873 174.900 0.047 0.000 0.984 40 G CA 0.063 45.190 45.100 0.043 0.000 0.633 40 G HN 0.680 nan 8.290 nan 0.000 0.525 41 D N 1.162 121.605 120.400 0.072 0.000 2.341 41 D HA 0.529 5.137 4.640 -0.053 0.000 0.245 41 D C 0.451 176.813 176.300 0.103 0.000 1.106 41 D CA 0.633 54.670 54.000 0.063 0.000 0.905 41 D CB 1.037 41.863 40.800 0.043 0.000 1.202 41 D HN 0.073 nan 8.370 nan 0.000 0.426 42 T N 1.093 115.678 114.554 0.051 0.000 2.767 42 T HA 0.401 4.719 4.350 -0.053 0.000 0.284 42 T C -0.036 174.675 174.700 0.017 0.000 0.973 42 T CA -0.619 61.505 62.100 0.041 0.000 0.996 42 T CB 1.072 69.936 68.868 -0.005 0.000 0.927 42 T HN -0.039 nan 8.240 nan 0.000 0.456 43 V N 3.819 123.751 119.914 0.030 0.000 2.472 43 V HA 0.517 4.605 4.120 -0.053 0.000 0.290 43 V C 0.316 176.262 176.094 -0.248 0.000 1.037 43 V CA -0.629 61.548 62.300 -0.205 0.000 0.908 43 V CB 1.826 33.438 31.823 -0.353 0.000 0.985 43 V HN 0.945 nan 8.190 nan 0.000 0.454 44 T N 4.309 118.684 114.554 -0.299 0.000 2.809 44 T HA 0.404 4.722 4.350 -0.053 0.000 0.284 44 T C -0.705 173.882 174.700 -0.188 0.000 0.992 44 T CA -0.300 61.745 62.100 -0.092 0.000 0.957 44 T CB 0.740 69.630 68.868 0.037 0.000 0.942 44 T HN 0.562 nan 8.240 nan 0.000 0.439 45 W N 3.543 124.884 121.300 0.070 0.000 2.376 45 W HA 0.586 5.212 4.660 -0.057 0.000 0.322 45 W C -0.347 176.207 176.519 0.059 0.000 1.160 45 W CA -0.891 56.512 57.345 0.097 0.000 1.218 45 W CB 0.802 30.349 29.460 0.145 0.000 1.205 45 W HN 0.406 nan 8.180 nan 0.000 0.559 46 I N 3.249 123.969 120.570 0.250 0.000 2.447 46 I HA 0.067 4.205 4.170 -0.053 0.000 0.287 46 I C 0.003 176.223 176.117 0.171 0.000 1.023 46 I CA -0.853 60.535 61.300 0.146 0.000 1.083 46 I CB 1.622 39.670 38.000 0.080 0.000 1.245 46 I HN 0.236 nan 8.210 nan 0.000 0.434 47 N N 5.805 124.596 118.700 0.151 0.000 2.411 47 N HA 0.159 4.867 4.740 -0.053 0.000 0.259 47 N C 0.500 176.081 175.510 0.119 0.000 1.103 47 N CA -0.059 53.091 53.050 0.167 0.000 0.954 47 N CB 0.844 39.433 38.487 0.170 0.000 1.085 47 N HN 0.380 nan 8.380 nan 0.000 0.485 48 R N 1.810 122.380 120.500 0.117 0.000 2.359 48 R HA 0.130 4.438 4.340 -0.053 0.000 0.231 48 R C -0.125 176.223 176.300 0.079 0.000 0.913 48 R CA 0.095 56.245 56.100 0.084 0.000 1.075 48 R CB -0.323 30.020 30.300 0.072 0.000 1.087 48 R HN 0.767 nan 8.270 nan 0.000 0.515 49 E N -2.008 118.255 120.200 0.104 0.000 2.423 49 E HA 0.612 4.930 4.350 -0.053 0.000 0.269 49 E C -0.055 176.578 176.600 0.054 0.000 0.948 49 E CA -0.582 55.867 56.400 0.081 0.000 0.802 49 E CB 1.019 30.778 29.700 0.098 0.000 1.339 49 E HN -0.188 nan 8.360 nan 0.000 0.445 50 A N 0.737 123.573 122.820 0.026 0.000 1.969 50 A HA -0.038 4.250 4.320 -0.053 0.000 0.218 50 A C 1.194 178.754 177.584 -0.040 0.000 1.169 50 A CA 0.917 52.953 52.037 -0.001 0.000 0.635 50 A CB -0.435 18.566 19.000 0.001 0.000 0.810 50 A HN 0.580 nan 8.150 nan 0.000 0.445 51 M N 1.005 120.564 119.600 -0.068 0.000 2.246 51 M HA 0.270 4.718 4.480 -0.053 0.000 0.350 51 M C -2.744 173.338 176.300 -0.363 0.000 1.406 51 M CA -2.930 52.270 55.300 -0.167 0.000 1.089 51 M CB 0.098 32.594 32.600 -0.173 0.000 1.782 51 M HN -0.118 nan 8.290 nan 0.000 0.457 52 P HA 0.204 nan 4.420 nan 0.000 0.271 52 P C -1.278 175.783 177.300 -0.397 0.000 1.216 52 P CA 0.261 63.214 63.100 -0.246 0.000 0.776 52 P CB 0.549 32.173 31.700 -0.127 0.000 0.881 53 H N 1.323 120.411 119.070 0.030 0.000 2.928 53 H HA 0.449 4.972 4.556 -0.055 0.000 0.371 53 H C 0.009 175.318 175.328 -0.032 0.000 1.186 53 H CA -0.402 55.661 56.048 0.026 0.000 1.134 53 H CB 2.219 32.005 29.762 0.039 0.000 1.824 53 H HN 0.489 nan 8.280 nan 0.000 0.554 54 N N -0.313 118.442 118.700 0.090 0.000 3.229 54 N HA 0.405 5.113 4.740 -0.053 0.000 0.315 54 N C -1.072 174.401 175.510 -0.062 0.000 1.520 54 N CA -0.595 52.417 53.050 -0.062 0.000 0.769 54 N CB 1.275 39.659 38.487 -0.172 0.000 1.766 54 N HN 0.336 nan 8.380 nan 0.000 0.618 55 V N -3.201 116.552 119.914 -0.270 0.000 2.735 55 V HA 0.652 4.740 4.120 -0.053 0.000 0.310 55 V C -0.979 174.958 176.094 -0.262 0.000 1.061 55 V CA -0.599 61.455 62.300 -0.410 0.000 0.913 55 V CB 1.238 32.410 31.823 -1.085 0.000 1.005 55 V HN 0.983 nan 8.190 nan 0.000 0.428 56 H N 3.823 122.611 119.070 -0.470 0.000 2.934 56 H HA 0.657 5.181 4.556 -0.053 0.000 0.340 56 H C -2.095 172.998 175.328 -0.393 0.000 1.008 56 H CA -0.866 54.952 56.048 -0.382 0.000 1.317 56 H CB 1.615 31.027 29.762 -0.583 0.000 1.670 56 H HN 0.681 nan 8.280 nan 0.000 0.516 57 F N 5.520 125.597 119.950 0.211 0.000 2.426 57 F HA 0.237 4.734 4.527 -0.049 0.000 0.348 57 F C 0.416 176.366 175.800 0.249 0.000 1.124 57 F CA -0.796 57.323 58.000 0.199 0.000 1.008 57 F CB 1.322 40.413 39.000 0.151 0.000 1.139 57 F HN 0.290 nan 8.300 nan 0.000 0.452 58 V N 0.997 121.098 119.914 0.312 0.000 3.441 58 V HA 0.730 4.818 4.120 -0.053 0.000 0.300 58 V C 0.627 176.854 176.094 0.222 0.000 1.091 58 V CA -1.194 61.256 62.300 0.250 0.000 1.099 58 V CB 0.374 32.281 31.823 0.140 0.000 1.138 58 V HN 0.927 nan 8.190 nan 0.000 0.471 59 A N 1.313 124.235 122.820 0.169 0.000 2.531 59 A HA 0.496 4.784 4.320 -0.053 0.000 0.236 59 A C 1.577 179.232 177.584 0.119 0.000 1.062 59 A CA 0.616 52.728 52.037 0.125 0.000 0.760 59 A CB -0.798 18.258 19.000 0.093 0.000 0.995 59 A HN 2.815 nan 8.150 nan 0.000 0.501 60 G N 0.616 109.480 108.800 0.106 0.000 2.217 60 G HA2 -0.258 3.670 3.960 -0.053 0.000 0.246 60 G HA3 -0.258 3.670 3.960 -0.053 0.000 0.246 60 G C 0.861 175.847 174.900 0.144 0.000 0.990 60 G CA 0.690 45.852 45.100 0.104 0.000 0.627 60 G HN 1.196 nan 8.290 nan 0.000 0.522 61 V N 0.495 120.525 119.914 0.193 0.000 2.283 61 V HA 0.218 4.306 4.120 -0.053 0.000 0.239 61 V C 2.493 178.758 176.094 0.285 0.000 1.035 61 V CA 1.997 64.477 62.300 0.299 0.000 1.018 61 V CB -0.271 31.792 31.823 0.401 0.000 0.658 61 V HN 0.315 nan 8.190 nan 0.000 0.459 62 L N -0.769 120.508 121.223 0.090 0.000 2.640 62 L HA 0.522 4.830 4.340 -0.053 0.000 0.230 62 L C 0.769 177.577 176.870 -0.103 0.000 1.123 62 L CA 0.605 55.352 54.840 -0.155 0.000 0.900 62 L CB 0.385 42.177 42.059 -0.445 0.000 1.146 62 L HN 0.526 nan 8.230 nan 0.000 0.484 63 G N -1.104 107.691 108.800 -0.009 0.000 2.320 63 G HA2 0.074 4.002 3.960 -0.053 0.000 0.296 63 G HA3 0.074 4.002 3.960 -0.053 0.000 0.296 63 G C -0.261 174.655 174.900 0.027 0.000 1.306 63 G CA -0.534 44.561 45.100 -0.009 0.000 0.836 63 G HN -0.056 nan 8.290 nan 0.000 0.517 64 E N -0.334 119.877 120.200 0.018 0.000 2.038 64 E HA 0.063 4.381 4.350 -0.053 0.000 0.195 64 E C 1.673 178.295 176.600 0.037 0.000 1.000 64 E CA 1.346 57.763 56.400 0.028 0.000 0.803 64 E CB -0.026 29.684 29.700 0.017 0.000 0.750 64 E HN 0.669 nan 8.360 nan 0.000 0.448 65 A N 0.982 123.818 122.820 0.027 0.000 2.271 65 A HA 0.569 4.857 4.320 -0.053 0.000 0.288 65 A C -0.038 177.581 177.584 0.058 0.000 1.094 65 A CA -0.080 51.978 52.037 0.036 0.000 0.828 65 A CB 0.563 19.572 19.000 0.015 0.000 1.091 65 A HN 0.219 nan 8.150 nan 0.000 0.493 66 A N 0.010 122.880 122.820 0.083 0.000 2.531 66 A HA 0.416 4.704 4.320 -0.053 0.000 0.236 66 A C -0.007 177.618 177.584 0.069 0.000 1.062 66 A CA 0.064 52.180 52.037 0.132 0.000 0.760 66 A CB -0.183 18.920 19.000 0.172 0.000 0.995 66 A HN 1.118 nan 8.150 nan 0.000 0.501 67 L N 2.707 124.002 121.223 0.120 0.000 2.297 67 L HA 0.352 4.660 4.340 -0.053 0.000 0.277 67 L C 0.213 177.109 176.870 0.042 0.000 1.040 67 L CA -0.283 54.590 54.840 0.056 0.000 0.867 67 L CB 0.387 42.449 42.059 0.005 0.000 1.244 67 L HN 0.772 nan 8.230 nan 0.000 0.433 68 K N 4.359 124.667 120.400 -0.154 0.000 2.299 68 K HA 0.409 4.697 4.320 -0.053 0.000 0.268 68 K C 0.214 176.653 176.600 -0.268 0.000 1.075 68 K CA -0.458 55.602 56.287 -0.379 0.000 0.936 68 K CB 1.026 33.180 32.500 -0.575 0.000 1.228 68 K HN 0.672 nan 8.250 nan 0.000 0.454 69 G N 4.252 112.882 108.800 -0.283 0.000 2.606 69 G HA2 0.184 4.112 3.960 -0.053 0.000 0.252 69 G HA3 0.184 4.112 3.960 -0.053 0.000 0.252 69 G C -2.346 172.250 174.900 -0.506 0.000 1.206 69 G CA -1.019 43.766 45.100 -0.526 0.000 0.861 69 G HN 0.494 nan 8.290 nan 0.000 0.561 70 P HA 0.129 nan 4.420 nan 0.000 0.274 70 P C -0.224 176.896 177.300 -0.300 0.000 1.231 70 P CA -0.409 62.474 63.100 -0.362 0.000 0.790 70 P CB 0.812 32.334 31.700 -0.297 0.000 0.951 71 M N 2.428 121.917 119.600 -0.185 0.000 2.217 71 M HA 0.205 4.653 4.480 -0.053 0.000 0.352 71 M C 0.522 176.763 176.300 -0.099 0.000 1.376 71 M CA 0.578 55.800 55.300 -0.130 0.000 1.107 71 M CB -0.795 31.741 32.600 -0.107 0.000 1.723 71 M HN 0.357 nan 8.290 nan 0.000 0.461 72 M N 3.663 123.225 119.600 -0.065 0.000 2.157 72 M HA 0.265 4.713 4.480 -0.053 0.000 0.354 72 M C 0.546 176.836 176.300 -0.017 0.000 1.170 72 M CA -0.552 54.731 55.300 -0.029 0.000 1.060 72 M CB 1.104 33.715 32.600 0.018 0.000 1.615 72 M HN 0.390 nan 8.290 nan 0.000 0.460 73 K N 2.097 122.487 120.400 -0.018 0.000 2.140 73 K HA 0.278 4.566 4.320 -0.053 0.000 0.237 73 K C -0.202 176.403 176.600 0.009 0.000 1.045 73 K CA -0.459 55.820 56.287 -0.013 0.000 0.896 73 K CB 0.394 32.887 32.500 -0.012 0.000 1.122 73 K HN 0.519 nan 8.250 nan 0.000 0.503 74 K N 1.849 122.256 120.400 0.011 0.000 2.484 74 K HA -0.119 4.169 4.320 -0.053 0.000 0.280 74 K C -0.361 176.256 176.600 0.028 0.000 1.013 74 K CA 0.638 56.942 56.287 0.029 0.000 1.029 74 K CB 0.240 32.755 32.500 0.024 0.000 0.902 74 K HN 0.403 nan 8.250 nan 0.000 0.481 75 E N 0.966 121.189 120.200 0.038 0.000 2.791 75 E HA -0.244 4.074 4.350 -0.053 0.000 0.271 75 E C -0.907 175.703 176.600 0.017 0.000 1.044 75 E CA 1.046 57.466 56.400 0.033 0.000 0.814 75 E CB -1.409 28.311 29.700 0.033 0.000 1.400 75 E HN 0.701 nan 8.360 nan 0.000 0.423 76 Q N -0.744 119.059 119.800 0.004 0.000 2.248 76 Q HA 0.777 5.085 4.340 -0.053 0.000 0.263 76 Q C -0.142 175.805 176.000 -0.088 0.000 1.007 76 Q CA -0.177 55.598 55.803 -0.047 0.000 0.877 76 Q CB 2.204 30.921 28.738 -0.036 0.000 1.315 76 Q HN 0.206 nan 8.270 nan 0.000 0.454 77 A N 1.261 123.909 122.820 -0.287 0.000 2.479 77 A HA 0.761 5.049 4.320 -0.053 0.000 0.296 77 A C -2.071 175.180 177.584 -0.556 0.000 1.121 77 A CA -0.445 51.354 52.037 -0.396 0.000 0.743 77 A CB 1.564 20.229 19.000 -0.557 0.000 1.323 77 A HN 0.664 nan 8.150 nan 0.000 0.415 78 Y N 0.152 120.256 120.300 -0.326 0.000 2.480 78 Y HA 0.594 5.112 4.550 -0.054 0.000 0.329 78 Y C -0.782 175.277 175.900 0.264 0.000 1.127 78 Y CA -0.462 57.612 58.100 -0.043 0.000 1.037 78 Y CB 1.971 40.449 38.460 0.030 0.000 1.320 78 Y HN 0.685 nan 8.280 nan 0.000 0.446 79 S N 5.518 121.084 115.700 -0.222 0.000 2.536 79 S HA 0.818 5.256 4.470 -0.053 0.000 0.298 79 S C -1.447 172.932 174.600 -0.367 0.000 1.083 79 S CA -0.781 57.364 58.200 -0.091 0.000 0.995 79 S CB 1.550 64.796 63.200 0.077 0.000 1.058 79 S HN 0.581 nan 8.310 nan 0.000 0.488 80 L N 1.708 122.865 121.223 -0.111 0.000 2.408 80 L HA 0.533 4.841 4.340 -0.053 0.000 0.268 80 L C -0.621 176.088 176.870 -0.267 0.000 0.986 80 L CA -0.609 54.060 54.840 -0.285 0.000 0.820 80 L CB 2.451 44.287 42.059 -0.372 0.000 1.303 80 L HN 0.529 nan 8.230 nan 0.000 0.411 81 T N 2.269 116.620 114.554 -0.337 0.000 2.756 81 T HA 0.506 4.824 4.350 -0.053 0.000 0.290 81 T C -0.519 173.980 174.700 -0.335 0.000 0.985 81 T CA -0.213 61.765 62.100 -0.204 0.000 0.955 81 T CB 0.274 69.061 68.868 -0.135 0.000 0.930 81 T HN 0.078 nan 8.240 nan 0.000 0.451 82 F N 2.546 122.430 119.950 -0.109 0.000 2.411 82 F HA 0.333 4.828 4.527 -0.054 0.000 0.350 82 F C 1.832 177.583 175.800 -0.082 0.000 1.114 82 F CA -0.667 57.253 58.000 -0.134 0.000 1.135 82 F CB 1.369 40.312 39.000 -0.096 0.000 1.120 82 F HN 0.611 nan 8.300 nan 0.000 0.495 83 T N -1.611 112.957 114.554 0.024 0.000 3.044 83 T HA 0.222 4.540 4.350 -0.053 0.000 0.260 83 T C 0.037 174.774 174.700 0.062 0.000 1.019 83 T CA -0.228 61.885 62.100 0.021 0.000 0.921 83 T CB -0.063 68.784 68.868 -0.036 0.000 1.053 83 T HN 0.601 nan 8.240 nan 0.000 0.533 84 E N 0.615 120.888 120.200 0.122 0.000 2.304 84 E HA 0.623 4.941 4.350 -0.053 0.000 0.277 84 E C -0.837 175.918 176.600 0.258 0.000 0.898 84 E CA -0.954 55.541 56.400 0.158 0.000 0.764 84 E CB 2.008 31.799 29.700 0.152 0.000 1.216 84 E HN 0.328 nan 8.360 nan 0.000 0.419 85 A N 2.480 125.404 122.820 0.174 0.000 2.483 85 A HA 0.626 4.914 4.320 -0.053 0.000 0.238 85 A C 0.638 178.294 177.584 0.120 0.000 1.070 85 A CA 1.009 53.132 52.037 0.143 0.000 0.770 85 A CB 0.171 19.214 19.000 0.071 0.000 1.008 85 A HN 0.883 nan 8.150 nan 0.000 0.497 86 G N -0.510 108.273 108.800 -0.028 0.000 2.359 86 G HA2 0.457 4.384 3.960 -0.053 0.000 0.293 86 G HA3 0.457 4.384 3.960 -0.053 0.000 0.293 86 G C -0.846 173.707 174.900 -0.578 0.000 1.300 86 G CA -0.139 44.764 45.100 -0.329 0.000 0.888 86 G HN 0.999 nan 8.290 nan 0.000 0.541 87 T N 0.808 114.951 114.554 -0.686 0.000 2.786 87 T HA 0.616 4.934 4.350 -0.053 0.000 0.283 87 T C -1.518 172.858 174.700 -0.540 0.000 0.992 87 T CA -0.014 61.796 62.100 -0.482 0.000 0.954 87 T CB 0.851 69.586 68.868 -0.223 0.000 0.934 87 T HN 0.404 nan 8.240 nan 0.000 0.440 88 Y N 1.880 122.273 120.300 0.156 0.000 2.447 88 Y HA 0.355 4.873 4.550 -0.054 0.000 0.325 88 Y C 0.169 176.318 175.900 0.414 0.000 0.976 88 Y CA -1.435 56.871 58.100 0.344 0.000 1.280 88 Y CB 0.682 39.423 38.460 0.469 0.000 1.104 88 Y HN 0.508 nan 8.280 nan 0.000 0.486 89 D N 2.779 123.401 120.400 0.370 0.000 2.304 89 D HA 0.270 4.878 4.640 -0.053 0.000 0.247 89 D C -0.454 175.887 176.300 0.068 0.000 1.089 89 D CA 0.292 54.381 54.000 0.148 0.000 0.910 89 D CB 1.106 41.936 40.800 0.050 0.000 1.199 89 D HN 0.541 nan 8.370 nan 0.000 0.426 90 Y N -1.660 118.452 120.300 -0.313 0.000 2.655 90 Y HA 0.599 5.118 4.550 -0.051 0.000 0.336 90 Y C -0.571 175.163 175.900 -0.277 0.000 1.154 90 Y CA -1.088 56.616 58.100 -0.660 0.000 1.055 90 Y CB 1.445 38.966 38.460 -1.565 0.000 1.295 90 Y HN 0.487 nan 8.280 nan 0.000 0.465 91 H N -0.563 118.403 119.070 -0.174 0.000 2.966 91 H HA 0.529 5.052 4.556 -0.055 0.000 0.330 91 H C -1.512 173.878 175.328 0.102 0.000 1.292 91 H CA -1.275 54.745 56.048 -0.047 0.000 1.127 91 H CB 1.533 31.210 29.762 -0.141 0.000 1.863 91 H HN 1.079 nan 8.280 nan 0.000 0.543 92 C N 2.368 121.751 119.300 0.139 0.000 2.325 92 C HA 0.251 4.679 4.460 -0.053 0.000 0.347 92 C C 1.855 176.866 174.990 0.034 0.000 1.263 92 C CA 0.416 59.467 59.018 0.054 0.000 1.806 92 C CB -0.484 27.281 27.740 0.042 0.000 2.405 92 C HN 0.877 nan 8.230 nan 0.000 0.537 93 T N 6.234 120.779 114.554 -0.015 0.000 2.607 93 T HA -0.108 4.210 4.350 -0.053 0.000 0.267 93 T C -0.672 174.018 174.700 -0.017 0.000 1.049 93 T CA 2.448 64.605 62.100 0.095 0.000 1.162 93 T CB -0.882 68.032 68.868 0.076 0.000 0.863 93 T HN 0.791 nan 8.240 nan 0.000 0.424 94 P HA 0.003 nan 4.420 nan 0.000 0.231 94 P C -0.238 176.802 177.300 -0.433 0.000 1.168 94 P CA 1.100 63.975 63.100 -0.375 0.000 0.779 94 P CB -0.118 31.209 31.700 -0.620 0.000 0.844 95 H N 0.350 119.318 119.070 -0.171 0.000 2.386 95 H HA 0.230 4.760 4.556 -0.044 0.000 0.232 95 H C -1.777 173.083 175.328 -0.779 0.000 1.416 95 H CA -1.816 53.855 56.048 -0.629 0.000 1.285 95 H CB 0.730 30.092 29.762 -0.667 0.000 1.625 95 H HN 0.114 nan 8.280 nan 0.000 0.521 96 P HA -0.155 nan 4.420 nan 0.000 0.237 96 P C 1.120 178.312 177.300 -0.180 0.000 1.178 96 P CA 0.508 63.500 63.100 -0.180 0.000 0.766 96 P CB -0.203 31.375 31.700 -0.203 0.000 0.876 97 F N 0.018 119.993 119.950 0.042 0.000 2.408 97 F HA 0.218 4.737 4.527 -0.013 0.000 0.300 97 F C 0.953 176.763 175.800 0.017 0.000 1.090 97 F CA -0.546 57.462 58.000 0.013 0.000 1.427 97 F CB -1.572 37.434 39.000 0.010 0.000 1.070 97 F HN -0.158 nan 8.300 nan 0.000 0.549 98 A N 2.010 124.697 122.820 -0.222 0.000 2.260 98 A HA 0.667 4.955 4.320 -0.053 0.000 0.312 98 A C 0.029 177.663 177.584 0.082 0.000 1.321 98 A CA -0.655 51.334 52.037 -0.080 0.000 0.928 98 A CB 0.163 18.961 19.000 -0.337 0.000 1.158 98 A HN 0.430 nan 8.150 nan 0.000 0.542 99 R N 1.413 121.983 120.500 0.117 0.000 2.807 99 R HA 0.766 5.074 4.340 -0.053 0.000 0.276 99 R C 0.063 176.289 176.300 -0.124 0.000 0.979 99 R CA -0.492 55.607 56.100 -0.002 0.000 0.928 99 R CB 2.591 32.860 30.300 -0.051 0.000 1.191 99 R HN 0.807 nan 8.270 nan 0.000 0.471 100 G N 0.559 108.940 108.800 -0.698 0.000 2.687 100 G HA2 0.581 4.509 3.960 -0.053 0.000 0.291 100 G HA3 0.581 4.509 3.960 -0.053 0.000 0.291 100 G C -1.731 172.666 174.900 -0.839 0.000 1.420 100 G CA -0.801 43.778 45.100 -0.868 0.000 0.796 100 G HN 0.531 nan 8.290 nan 0.000 0.485 101 K N -1.379 118.845 120.400 -0.294 0.000 2.527 101 K HA 0.708 4.996 4.320 -0.053 0.000 0.260 101 K C -1.806 174.935 176.600 0.236 0.000 0.937 101 K CA -0.883 55.432 56.287 0.046 0.000 0.826 101 K CB 2.424 34.919 32.500 -0.008 0.000 1.359 101 K HN 0.363 nan 8.250 nan 0.000 0.434 102 V N 2.161 122.261 119.914 0.310 0.000 2.384 102 V HA 0.306 4.394 4.120 -0.053 0.000 0.287 102 V C -0.623 175.427 176.094 -0.072 0.000 1.020 102 V CA -0.874 61.455 62.300 0.049 0.000 0.850 102 V CB 1.553 33.285 31.823 -0.152 0.000 0.987 102 V HN 0.593 nan 8.190 nan 0.000 0.436 103 V N 6.029 125.778 119.914 -0.275 0.000 2.333 103 V HA 0.364 4.452 4.120 -0.053 0.000 0.274 103 V C -0.001 175.961 176.094 -0.221 0.000 1.028 103 V CA -0.488 61.613 62.300 -0.332 0.000 0.851 103 V CB 1.561 32.982 31.823 -0.671 0.000 1.000 103 V HN 0.619 nan 8.190 nan 0.000 0.456 104 V N 5.755 125.619 119.914 -0.083 0.000 2.394 104 V HA 0.502 4.590 4.120 -0.053 0.000 0.282 104 V C 0.085 176.196 176.094 0.027 0.000 1.031 104 V CA -0.399 61.901 62.300 -0.001 0.000 0.881 104 V CB 1.288 33.206 31.823 0.157 0.000 0.982 104 V HN 0.984 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.221 120.200 0.035 0.000 2.725 105 E HA 0.000 4.318 4.350 -0.053 0.000 0.291 105 E CA 0.000 56.427 56.400 0.044 0.000 0.976 105 E CB 0.000 29.739 29.700 0.065 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440