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 2eio_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKC DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 54.002 54.000 0.004 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 3 K N 0.714 121.104 120.400 -0.017 0.000 2.459 3 K HA 0.245 4.564 4.320 -0.002 0.000 0.193 3 K C 0.924 177.492 176.600 -0.053 0.000 1.030 3 K CA 0.012 56.283 56.287 -0.026 0.000 1.026 3 K CB 0.054 32.541 32.500 -0.021 0.000 0.809 3 K HN 0.467 nan 8.250 nan 0.000 0.504 4 I N 2.042 122.566 120.570 -0.076 0.000 2.529 4 I HA 0.044 4.213 4.170 -0.002 0.000 0.284 4 I C 0.006 176.007 176.117 -0.193 0.000 1.082 4 I CA -0.736 60.469 61.300 -0.160 0.000 1.406 4 I CB 0.477 38.339 38.000 -0.229 0.000 1.405 4 I HN -0.133 nan 8.210 nan 0.000 0.548 5 I N 5.719 126.152 120.570 -0.228 0.000 2.359 5 I HA 0.214 4.383 4.170 -0.002 0.000 0.294 5 I C -0.223 175.727 176.117 -0.279 0.000 0.987 5 I CA -0.178 61.019 61.300 -0.172 0.000 1.225 5 I CB 0.984 38.916 38.000 -0.113 0.000 1.366 5 I HN 0.375 nan 8.210 nan 0.000 0.466 6 H N 5.794 124.862 119.070 -0.003 0.000 2.488 6 H HA 0.612 5.167 4.556 -0.002 0.000 0.322 6 H C -0.628 174.719 175.328 0.032 0.000 1.078 6 H CA -0.388 55.681 56.048 0.035 0.000 1.260 6 H CB 0.874 30.672 29.762 0.060 0.000 1.425 6 H HN 0.379 nan 8.280 nan 0.000 0.471 7 L N 2.154 123.452 121.223 0.125 0.000 2.358 7 L HA 0.585 4.924 4.340 -0.002 0.000 0.268 7 L C 0.620 177.564 176.870 0.123 0.000 1.032 7 L CA -0.754 54.150 54.840 0.106 0.000 0.805 7 L CB 1.601 43.725 42.059 0.109 0.000 1.253 7 L HN 0.699 nan 8.230 nan 0.000 0.452 8 T N -4.522 110.105 114.554 0.123 0.000 2.887 8 T HA 0.298 4.647 4.350 -0.002 0.000 0.292 8 T C 0.159 174.937 174.700 0.130 0.000 1.087 8 T CA -0.744 61.415 62.100 0.098 0.000 1.009 8 T CB 1.703 70.615 68.868 0.074 0.000 1.203 8 T HN 0.459 nan 8.240 nan 0.000 0.518 9 D N 0.450 120.902 120.400 0.087 0.000 2.178 9 D HA -0.038 4.601 4.640 -0.002 0.000 0.201 9 D C 1.306 177.682 176.300 0.128 0.000 0.980 9 D CA 1.112 55.162 54.000 0.084 0.000 0.842 9 D CB -0.126 40.697 40.800 0.039 0.000 0.948 9 D HN 0.573 nan 8.370 nan 0.000 0.472 10 D N -0.222 120.237 120.400 0.100 0.000 2.162 10 D HA -0.072 4.567 4.640 -0.002 0.000 0.203 10 D C 1.927 178.287 176.300 0.099 0.000 0.967 10 D CA 1.021 55.075 54.000 0.089 0.000 0.840 10 D CB -0.251 40.584 40.800 0.058 0.000 0.972 10 D HN 0.210 nan 8.370 nan 0.000 0.482 11 S N -0.705 115.056 115.700 0.101 0.000 2.593 11 S HA 0.002 4.471 4.470 -0.002 0.000 0.217 11 S C 1.610 176.253 174.600 0.073 0.000 0.966 11 S CA -0.425 57.816 58.200 0.069 0.000 0.914 11 S CB -0.517 62.711 63.200 0.047 0.000 0.776 11 S HN 0.125 nan 8.310 nan 0.000 0.523 12 F N 2.688 122.631 119.950 -0.011 0.000 2.293 12 F HA 0.011 4.537 4.527 -0.001 0.000 0.300 12 F C 2.045 177.820 175.800 -0.042 0.000 1.086 12 F CA 1.392 59.371 58.000 -0.035 0.000 1.375 12 F CB -0.138 38.873 39.000 0.018 0.000 1.045 12 F HN 0.274 nan 8.300 nan 0.000 0.516 13 D N -0.865 119.597 120.400 0.103 0.000 2.103 13 D HA -0.130 4.509 4.640 -0.002 0.000 0.199 13 D C 1.920 178.178 176.300 -0.070 0.000 0.978 13 D CA 1.673 55.694 54.000 0.035 0.000 0.829 13 D CB 0.107 40.965 40.800 0.096 0.000 0.981 13 D HN 0.230 nan 8.370 nan 0.000 0.464 14 T N 0.596 115.118 114.554 -0.054 0.000 2.896 14 T HA -0.078 4.271 4.350 -0.002 0.000 0.263 14 T C 1.084 175.712 174.700 -0.119 0.000 1.050 14 T CA 0.929 62.989 62.100 -0.066 0.000 1.140 14 T CB -0.039 68.810 68.868 -0.031 0.000 0.877 14 T HN 0.101 nan 8.240 nan 0.000 0.457 15 D N 0.353 120.652 120.400 -0.168 0.000 2.234 15 D HA 0.050 4.689 4.640 -0.002 0.000 0.205 15 D C 1.892 177.994 176.300 -0.330 0.000 0.962 15 D CA 0.529 54.404 54.000 -0.209 0.000 0.855 15 D CB 0.127 40.815 40.800 -0.187 0.000 0.951 15 D HN 0.267 nan 8.370 nan 0.000 0.500 16 V N -0.193 119.412 119.914 -0.516 0.000 3.090 16 V HA 0.083 4.202 4.120 -0.002 0.000 0.237 16 V C 2.251 178.028 176.094 -0.529 0.000 1.209 16 V CA 0.164 62.035 62.300 -0.715 0.000 1.209 16 V CB 0.221 31.198 31.823 -1.410 0.000 0.971 16 V HN 0.053 nan 8.190 nan 0.000 0.477 17 L N -0.001 120.982 121.223 -0.400 0.000 2.044 17 L HA -0.022 4.317 4.340 -0.002 0.000 0.205 17 L C 1.985 178.823 176.870 -0.053 0.000 1.075 17 L CA 1.539 56.303 54.840 -0.126 0.000 0.747 17 L CB -0.437 41.618 42.059 -0.008 0.000 0.903 17 L HN 0.239 nan 8.230 nan 0.000 0.435 18 K N 0.186 120.543 120.400 -0.072 0.000 2.458 18 K HA 0.246 4.565 4.320 -0.002 0.000 0.194 18 K C 0.419 176.990 176.600 -0.049 0.000 1.024 18 K CA -0.267 55.997 56.287 -0.038 0.000 1.108 18 K CB 0.358 32.840 32.500 -0.029 0.000 0.846 18 K HN 0.178 nan 8.250 nan 0.000 0.518 19 A N 1.129 123.901 122.820 -0.080 0.000 2.279 19 A HA 0.288 4.607 4.320 -0.002 0.000 0.303 19 A C -0.554 177.006 177.584 -0.040 0.000 1.108 19 A CA -0.674 51.320 52.037 -0.073 0.000 0.830 19 A CB 0.582 19.511 19.000 -0.118 0.000 1.106 19 A HN 0.033 nan 8.150 nan 0.000 0.493 20 D N -0.447 119.935 120.400 -0.030 0.000 2.326 20 D HA 0.583 5.222 4.640 -0.002 0.000 0.248 20 D C 0.396 176.689 176.300 -0.013 0.000 1.001 20 D CA 1.097 55.089 54.000 -0.012 0.000 0.961 20 D CB 1.553 42.347 40.800 -0.009 0.000 1.183 20 D HN 1.277 nan 8.370 nan 0.000 0.502 21 G N -0.367 108.432 108.800 -0.001 0.000 2.716 21 G HA2 0.215 4.174 3.960 -0.002 0.000 0.686 21 G HA3 0.215 4.174 3.960 -0.002 0.000 0.686 21 G C -0.165 174.739 174.900 0.006 0.000 1.337 21 G CA -0.435 44.665 45.100 0.000 0.000 0.829 21 G HN 0.673 nan 8.290 nan 0.000 0.599 22 A N 1.681 124.507 122.820 0.010 0.000 2.492 22 A HA 0.552 4.871 4.320 -0.002 0.000 0.254 22 A C 0.559 178.150 177.584 0.012 0.000 1.091 22 A CA 0.171 52.219 52.037 0.019 0.000 0.768 22 A CB 0.037 19.036 19.000 -0.003 0.000 1.028 22 A HN 1.132 nan 8.150 nan 0.000 0.498 23 I N 3.662 124.258 120.570 0.045 0.000 2.389 23 I HA 0.251 4.420 4.170 -0.002 0.000 0.288 23 I C -0.517 175.646 176.117 0.076 0.000 0.999 23 I CA -0.665 60.635 61.300 0.001 0.000 1.129 23 I CB 1.279 39.215 38.000 -0.107 0.000 1.288 23 I HN 0.594 nan 8.210 nan 0.000 0.444 24 L N 8.706 129.943 121.223 0.023 0.000 2.262 24 L HA 0.496 4.835 4.340 -0.002 0.000 0.288 24 L C -0.614 176.270 176.870 0.023 0.000 1.035 24 L CA -0.205 54.673 54.840 0.063 0.000 0.820 24 L CB 1.235 43.302 42.059 0.014 0.000 1.204 24 L HN 0.284 nan 8.230 nan 0.000 0.424 25 V N 4.233 124.201 119.914 0.090 0.000 2.439 25 V HA 0.352 4.470 4.120 -0.002 0.000 0.282 25 V C -0.443 175.628 176.094 -0.039 0.000 1.039 25 V CA -0.568 61.712 62.300 -0.033 0.000 0.913 25 V CB 1.464 33.271 31.823 -0.027 0.000 0.983 25 V HN 0.790 nan 8.190 nan 0.000 0.460 26 D N 3.815 124.139 120.400 -0.128 0.000 2.392 26 D HA 0.367 5.006 4.640 -0.002 0.000 0.228 26 D C -0.863 175.424 176.300 -0.023 0.000 1.074 26 D CA -0.341 53.638 54.000 -0.035 0.000 0.838 26 D CB 0.669 41.422 40.800 -0.079 0.000 1.067 26 D HN 0.255 nan 8.370 nan 0.000 0.511 27 F N 5.111 125.156 119.950 0.159 0.000 2.421 27 F HA 0.402 4.927 4.527 -0.002 0.000 0.358 27 F C 0.267 176.188 175.800 0.203 0.000 1.115 27 F CA -0.403 57.697 58.000 0.167 0.000 1.160 27 F CB 0.521 39.567 39.000 0.077 0.000 1.123 27 F HN 0.338 nan 8.300 nan 0.000 0.508 28 W N 2.359 123.666 121.300 0.011 0.000 3.098 28 W HA 0.912 5.571 4.660 -0.000 0.000 0.367 28 W C -1.826 174.574 176.519 -0.198 0.000 1.163 28 W CA -1.943 55.333 57.345 -0.115 0.000 1.113 28 W CB 1.199 30.592 29.460 -0.112 0.000 1.501 28 W HN 0.652 nan 8.180 nan 0.000 0.598 29 A N 0.053 122.632 122.820 -0.401 0.000 2.608 29 A HA 0.462 4.781 4.320 -0.002 0.000 0.292 29 A C 0.023 177.349 177.584 -0.429 0.000 1.066 29 A CA -0.347 51.233 52.037 -0.762 0.000 0.676 29 A CB 1.282 19.589 19.000 -1.155 0.000 1.277 29 A HN 0.606 nan 8.150 nan 0.000 0.413 30 E N 0.711 120.727 120.200 -0.307 0.000 2.204 30 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 30 E C 1.372 177.994 176.600 0.037 0.000 0.989 30 E CA 1.952 58.348 56.400 -0.006 0.000 0.824 30 E CB -0.083 29.645 29.700 0.046 0.000 0.756 30 E HN 0.803 nan 8.360 nan 0.000 0.477 31 W N 0.108 121.431 121.300 0.038 0.000 2.800 31 W HA 0.157 4.816 4.660 -0.001 0.000 0.249 31 W C 0.289 176.841 176.519 0.054 0.000 1.294 31 W CA -0.458 56.909 57.345 0.037 0.000 1.402 31 W CB -0.836 28.631 29.460 0.012 0.000 1.126 31 W HN 0.026 nan 8.180 nan 0.000 0.652 32 C N 3.894 123.029 119.300 -0.275 0.000 2.322 32 C HA 0.585 5.043 4.460 -0.002 0.000 0.343 32 C C 2.096 177.073 174.990 -0.022 0.000 1.190 32 C CA 0.437 59.326 59.018 -0.216 0.000 1.704 32 C CB -0.154 27.234 27.740 -0.587 0.000 2.293 32 C HN 0.442 nan 8.230 nan 0.000 0.523 33 G N 6.378 115.215 108.800 0.061 0.000 2.404 33 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.215 33 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.215 33 G C -0.622 174.295 174.900 0.028 0.000 1.174 33 G CA 0.808 45.940 45.100 0.053 0.000 0.780 33 G HN 0.623 nan 8.290 nan 0.000 0.537 34 P HA -0.055 nan 4.420 nan 0.000 0.217 34 P C 1.788 179.087 177.300 -0.002 0.000 1.148 34 P CA 0.922 64.029 63.100 0.012 0.000 0.828 34 P CB -0.094 31.617 31.700 0.017 0.000 0.783 35 C N -0.456 118.841 119.300 -0.004 0.000 2.432 35 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 35 C C 2.431 177.405 174.990 -0.027 0.000 1.249 35 C CA 0.848 59.866 59.018 -0.001 0.000 1.725 35 C CB -1.358 26.413 27.740 0.050 0.000 2.028 35 C HN 0.296 nan 8.230 nan 0.000 0.477 36 K N 0.250 120.647 120.400 -0.006 0.000 2.152 36 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 36 K C 2.054 178.633 176.600 -0.035 0.000 1.048 36 K CA 1.209 57.483 56.287 -0.021 0.000 0.933 36 K CB -0.193 32.313 32.500 0.011 0.000 0.721 36 K HN 0.416 nan 8.250 nan 0.000 0.447 37 M N 0.619 120.206 119.600 -0.021 0.000 2.175 37 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 37 M C 2.295 178.574 176.300 -0.035 0.000 1.063 37 M CA 1.458 56.745 55.300 -0.021 0.000 1.119 37 M CB -0.633 31.962 32.600 -0.008 0.000 1.377 37 M HN 0.245 nan 8.290 nan 0.000 0.415 38 I N -2.774 117.768 120.570 -0.047 0.000 3.226 38 I HA 0.122 4.291 4.170 -0.002 0.000 0.277 38 I C 2.322 178.385 176.117 -0.090 0.000 1.243 38 I CA 0.644 61.910 61.300 -0.058 0.000 1.459 38 I CB -0.705 37.264 38.000 -0.053 0.000 1.093 38 I HN 0.017 nan 8.210 nan 0.000 0.453 39 A N 2.785 125.531 122.820 -0.123 0.000 1.869 39 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 39 A C 0.346 177.853 177.584 -0.128 0.000 1.203 39 A CA 2.292 54.222 52.037 -0.178 0.000 0.638 39 A CB -2.135 16.738 19.000 -0.211 0.000 0.831 39 A HN 0.389 nan 8.150 nan 0.000 0.450 40 P HA -0.150 nan 4.420 nan 0.000 0.216 40 P C 1.366 178.636 177.300 -0.050 0.000 1.153 40 P CA 1.139 64.202 63.100 -0.061 0.000 0.858 40 P CB -0.158 31.516 31.700 -0.042 0.000 0.789 41 I N -1.550 118.992 120.570 -0.046 0.000 2.286 41 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 41 I C 2.231 178.326 176.117 -0.036 0.000 1.115 41 I CA 1.310 62.592 61.300 -0.030 0.000 1.392 41 I CB -0.626 37.359 38.000 -0.024 0.000 1.065 41 I HN -0.074 nan 8.210 nan 0.000 0.418 42 L N 0.191 121.374 121.223 -0.066 0.000 2.093 42 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 42 L C 2.110 178.939 176.870 -0.068 0.000 1.085 42 L CA 1.261 56.053 54.840 -0.079 0.000 0.755 42 L CB -0.638 41.345 42.059 -0.126 0.000 0.904 42 L HN 0.312 nan 8.230 nan 0.000 0.435 43 D N -0.074 120.284 120.400 -0.070 0.000 2.178 43 D HA -0.178 4.461 4.640 -0.002 0.000 0.201 43 D C 1.869 178.156 176.300 -0.021 0.000 0.980 43 D CA 1.223 55.191 54.000 -0.053 0.000 0.842 43 D CB 0.110 40.878 40.800 -0.054 0.000 0.948 43 D HN 0.524 nan 8.370 nan 0.000 0.472 44 E N 0.240 120.435 120.200 -0.008 0.000 2.122 44 E HA -0.066 4.283 4.350 -0.002 0.000 0.190 44 E C 2.224 178.859 176.600 0.058 0.000 0.977 44 E CA 0.111 56.522 56.400 0.018 0.000 0.820 44 E CB 0.304 30.016 29.700 0.019 0.000 0.770 44 E HN 0.161 nan 8.360 nan 0.000 0.462 45 I N 1.500 122.104 120.570 0.057 0.000 2.226 45 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 45 I C 2.508 178.699 176.117 0.123 0.000 1.100 45 I CA 1.120 62.487 61.300 0.111 0.000 1.374 45 I CB -1.346 36.644 38.000 -0.017 0.000 1.057 45 I HN 0.013 nan 8.210 nan 0.000 0.413 46 A N 0.340 123.181 122.820 0.034 0.000 1.940 46 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 46 A C 2.129 179.742 177.584 0.047 0.000 1.176 46 A CA 2.306 54.355 52.037 0.020 0.000 0.631 46 A CB -0.780 18.203 19.000 -0.029 0.000 0.814 46 A HN 0.466 nan 8.150 nan 0.000 0.446 47 D N -0.775 119.651 120.400 0.042 0.000 2.103 47 D HA -0.102 4.537 4.640 -0.002 0.000 0.199 47 D C 1.926 178.248 176.300 0.037 0.000 0.978 47 D CA 1.463 55.480 54.000 0.029 0.000 0.829 47 D CB -0.146 40.662 40.800 0.013 0.000 0.981 47 D HN 0.585 nan 8.370 nan 0.000 0.464 48 E N -1.204 119.036 120.200 0.066 0.000 2.150 48 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 48 E C 0.804 177.360 176.600 -0.074 0.000 0.985 48 E CA 0.699 57.100 56.400 0.001 0.000 0.814 48 E CB -0.038 29.673 29.700 0.018 0.000 0.752 48 E HN 0.473 nan 8.360 nan 0.000 0.466 49 Y N 1.289 121.577 120.300 -0.020 0.000 2.625 49 Y HA 0.077 4.626 4.550 -0.002 0.000 0.285 49 Y C 0.566 176.452 175.900 -0.023 0.000 1.168 49 Y CA -0.399 57.688 58.100 -0.021 0.000 1.250 49 Y CB -0.129 38.319 38.460 -0.020 0.000 1.130 49 Y HN -0.002 nan 8.280 nan 0.000 0.526 50 Q N 0.344 120.192 119.800 0.079 0.000 2.286 50 Q HA 0.282 4.621 4.340 -0.002 0.000 0.290 50 Q C 1.029 177.042 176.000 0.023 0.000 1.049 50 Q CA 1.176 57.002 55.803 0.040 0.000 0.923 50 Q CB 0.686 29.432 28.738 0.014 0.000 1.183 50 Q HN 0.628 nan 8.270 nan 0.000 0.383 51 G N 3.470 112.282 108.800 0.020 0.000 2.279 51 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.223 51 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.223 51 G C 0.844 175.755 174.900 0.019 0.000 1.015 51 G CA 0.396 45.502 45.100 0.010 0.000 0.621 51 G HN 0.677 nan 8.290 nan 0.000 0.506 52 K N -0.548 119.878 120.400 0.045 0.000 2.329 52 K HA 0.597 4.916 4.320 -0.002 0.000 0.198 52 K C 0.486 177.122 176.600 0.059 0.000 1.085 52 K CA 0.770 57.091 56.287 0.057 0.000 0.961 52 K CB 0.228 32.781 32.500 0.089 0.000 0.971 52 K HN 0.757 nan 8.250 nan 0.000 0.502 53 L N 0.777 122.046 121.223 0.077 0.000 2.408 53 L HA 0.547 4.886 4.340 -0.002 0.000 0.268 53 L C -1.562 175.313 176.870 0.009 0.000 0.986 53 L CA -0.139 54.720 54.840 0.031 0.000 0.820 53 L CB 2.282 44.341 42.059 -0.001 0.000 1.303 53 L HN 0.048 nan 8.230 nan 0.000 0.411 54 T N 4.085 118.625 114.554 -0.023 0.000 2.779 54 T HA 0.575 4.924 4.350 -0.002 0.000 0.280 54 T C -0.519 174.140 174.700 -0.068 0.000 0.987 54 T CA -0.392 61.681 62.100 -0.045 0.000 0.966 54 T CB 1.415 70.248 68.868 -0.059 0.000 0.933 54 T HN 0.386 nan 8.240 nan 0.000 0.442 55 V N 2.886 122.752 119.914 -0.081 0.000 2.465 55 V HA 0.707 4.826 4.120 -0.002 0.000 0.279 55 V C 0.340 176.345 176.094 -0.149 0.000 1.045 55 V CA -0.646 61.590 62.300 -0.106 0.000 0.938 55 V CB 0.959 32.716 31.823 -0.110 0.000 0.986 55 V HN 1.077 nan 8.190 nan 0.000 0.467 56 A N 5.493 128.219 122.820 -0.157 0.000 2.365 56 A HA 0.819 5.138 4.320 -0.002 0.000 0.318 56 A C -0.504 176.966 177.584 -0.190 0.000 1.091 56 A CA -0.850 51.074 52.037 -0.189 0.000 0.763 56 A CB 1.317 20.202 19.000 -0.192 0.000 1.248 56 A HN 0.779 nan 8.150 nan 0.000 0.442 57 K N 0.814 121.099 120.400 -0.192 0.000 2.259 57 K HA 0.676 4.995 4.320 -0.002 0.000 0.252 57 K C -1.672 174.994 176.600 0.111 0.000 0.936 57 K CA -0.522 55.725 56.287 -0.066 0.000 0.810 57 K CB 2.540 34.946 32.500 -0.156 0.000 1.143 57 K HN 0.575 nan 8.250 nan 0.000 0.427 58 L N 2.742 124.068 121.223 0.173 0.000 2.446 58 L HA 0.321 4.659 4.340 -0.002 0.000 0.268 58 L C -1.040 175.818 176.870 -0.020 0.000 0.975 58 L CA -0.644 54.237 54.840 0.069 0.000 0.848 58 L CB 1.370 43.343 42.059 -0.144 0.000 1.225 58 L HN 0.566 nan 8.230 nan 0.000 0.410 59 N N 5.255 123.858 118.700 -0.162 0.000 2.416 59 N HA 0.097 4.836 4.740 -0.002 0.000 0.265 59 N C 1.055 176.375 175.510 -0.317 0.000 1.195 59 N CA 0.259 52.911 53.050 -0.663 0.000 0.943 59 N CB 0.864 38.974 38.487 -0.629 0.000 1.115 59 N HN 0.795 nan 8.380 nan 0.000 0.481 60 I N 2.480 122.887 120.570 -0.270 0.000 2.179 60 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 60 I C 1.255 177.347 176.117 -0.042 0.000 1.088 60 I CA 1.024 62.290 61.300 -0.058 0.000 1.357 60 I CB -0.032 37.985 38.000 0.028 0.000 1.051 60 I HN 0.480 nan 8.210 nan 0.000 0.409 61 D N 0.540 120.898 120.400 -0.070 0.000 2.104 61 D HA -0.226 4.413 4.640 -0.002 0.000 0.194 61 D C 2.104 178.384 176.300 -0.033 0.000 0.994 61 D CA 1.378 55.377 54.000 -0.001 0.000 0.830 61 D CB -0.295 40.521 40.800 0.027 0.000 0.959 61 D HN 0.289 nan 8.370 nan 0.000 0.452 62 Q N -0.215 119.534 119.800 -0.085 0.000 2.444 62 Q HA 0.156 4.495 4.340 -0.002 0.000 0.206 62 Q C -0.286 175.695 176.000 -0.033 0.000 0.948 62 Q CA 0.347 56.117 55.803 -0.055 0.000 0.946 62 Q CB 0.382 29.078 28.738 -0.070 0.000 1.027 62 Q HN 0.149 nan 8.270 nan 0.000 0.513 63 N N 0.545 119.225 118.700 -0.033 0.000 2.697 63 N HA 0.168 4.907 4.740 -0.002 0.000 0.253 63 N C -2.900 172.617 175.510 0.012 0.000 1.604 63 N CA -0.756 52.291 53.050 -0.005 0.000 0.772 63 N CB 1.798 40.286 38.487 0.002 0.000 1.267 63 N HN 0.086 nan 8.380 nan 0.000 0.510 64 P HA 0.272 nan 4.420 nan 0.000 0.282 64 P C 0.906 178.213 177.300 0.011 0.000 1.287 64 P CA 0.620 63.732 63.100 0.021 0.000 0.792 64 P CB 1.391 33.102 31.700 0.018 0.000 1.163 65 G N -0.870 107.933 108.800 0.005 0.000 2.417 65 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.233 65 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.233 65 G C 1.231 176.120 174.900 -0.019 0.000 1.103 65 G CA 0.802 45.897 45.100 -0.008 0.000 0.647 65 G HN 0.511 nan 8.290 nan 0.000 0.512 66 T N 1.409 115.952 114.554 -0.019 0.000 2.770 66 T HA 0.273 4.622 4.350 -0.002 0.000 0.263 66 T C 2.785 177.501 174.700 0.027 0.000 1.039 66 T CA 2.524 64.585 62.100 -0.065 0.000 1.142 66 T CB -0.506 68.251 68.868 -0.184 0.000 0.868 66 T HN 1.186 nan 8.240 nan 0.000 0.435 67 A N 2.137 124.983 122.820 0.042 0.000 1.877 67 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 67 A C 0.051 177.569 177.584 -0.110 0.000 1.186 67 A CA 1.268 53.210 52.037 -0.159 0.000 0.620 67 A CB -1.617 17.283 19.000 -0.166 0.000 0.822 67 A HN 0.362 nan 8.150 nan 0.000 0.443 68 P HA -0.115 nan 4.420 nan 0.000 0.223 68 P C 1.190 178.445 177.300 -0.075 0.000 1.144 68 P CA 1.270 64.336 63.100 -0.057 0.000 0.783 68 P CB -0.008 31.669 31.700 -0.040 0.000 0.771 69 K N -1.664 118.682 120.400 -0.090 0.000 2.525 69 K HA -0.030 4.288 4.320 -0.002 0.000 0.192 69 K C -0.026 176.294 176.600 -0.467 0.000 1.029 69 K CA 0.653 56.790 56.287 -0.249 0.000 1.029 69 K CB 0.006 32.336 32.500 -0.284 0.000 0.814 69 K HN 0.193 nan 8.250 nan 0.000 0.503 70 Y N -0.767 119.489 120.300 -0.074 0.000 2.666 70 Y HA 0.235 4.784 4.550 -0.002 0.000 0.264 70 Y C 0.676 176.519 175.900 -0.095 0.000 1.054 70 Y CA -0.378 57.688 58.100 -0.057 0.000 1.121 70 Y CB 1.197 39.640 38.460 -0.028 0.000 1.190 70 Y HN 0.097 nan 8.280 nan 0.000 0.587 71 G N 1.321 110.120 108.800 -0.002 0.000 2.361 71 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.294 71 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.294 71 G C 0.188 175.064 174.900 -0.040 0.000 1.004 71 G CA 0.257 45.345 45.100 -0.020 0.000 0.870 71 G HN 0.537 nan 8.290 nan 0.000 0.510 72 I N 0.281 120.800 120.570 -0.086 0.000 2.453 72 I HA 0.075 4.244 4.170 -0.002 0.000 0.300 72 I C 1.840 177.913 176.117 -0.072 0.000 1.159 72 I CA -0.123 61.096 61.300 -0.135 0.000 1.379 72 I CB 0.206 38.019 38.000 -0.312 0.000 1.460 72 I HN 0.171 nan 8.210 nan 0.000 0.601 73 R N 3.967 124.444 120.500 -0.040 0.000 2.339 73 R HA 0.162 4.501 4.340 -0.002 0.000 0.199 73 R C 0.836 177.143 176.300 0.012 0.000 1.018 73 R CA 0.052 56.144 56.100 -0.013 0.000 1.036 73 R CB -0.012 30.283 30.300 -0.009 0.000 0.899 73 R HN 0.818 nan 8.270 nan 0.000 0.473 74 G N 0.600 109.408 108.800 0.013 0.000 2.316 74 G HA2 0.339 4.298 3.960 -0.002 0.000 0.296 74 G HA3 0.339 4.298 3.960 -0.002 0.000 0.296 74 G C -1.513 173.417 174.900 0.051 0.000 1.399 74 G CA -0.910 44.227 45.100 0.062 0.000 0.833 74 G HN 0.118 nan 8.290 nan 0.000 0.565 75 I N -1.942 118.676 120.570 0.081 0.000 2.934 75 I HA 0.817 4.986 4.170 -0.002 0.000 0.306 75 I C -2.438 173.695 176.117 0.026 0.000 1.110 75 I CA -2.698 58.628 61.300 0.042 0.000 1.019 75 I CB 2.582 40.585 38.000 0.005 0.000 1.227 75 I HN 0.431 nan 8.210 nan 0.000 0.434 76 P HA 0.250 nan 4.420 nan 0.000 0.275 76 P C -0.764 176.565 177.300 0.050 0.000 1.228 76 P CA 0.140 63.268 63.100 0.046 0.000 0.786 76 P CB 1.216 32.933 31.700 0.029 0.000 0.927 77 T N 2.841 117.459 114.554 0.108 0.000 2.928 77 T HA 0.449 4.798 4.350 -0.002 0.000 0.296 77 T C -0.339 174.476 174.700 0.192 0.000 1.000 77 T CA -0.449 61.704 62.100 0.089 0.000 0.989 77 T CB 0.720 69.609 68.868 0.036 0.000 1.005 77 T HN 0.218 nan 8.240 nan 0.000 0.442 78 L N 3.722 124.998 121.223 0.088 0.000 2.313 78 L HA 0.608 4.947 4.340 -0.002 0.000 0.283 78 L C -1.089 175.870 176.870 0.148 0.000 1.013 78 L CA -1.035 53.876 54.840 0.119 0.000 0.816 78 L CB 1.365 43.433 42.059 0.014 0.000 1.236 78 L HN 0.311 nan 8.230 nan 0.000 0.419 79 L N 4.232 125.610 121.223 0.260 0.000 2.313 79 L HA 0.476 4.815 4.340 -0.002 0.000 0.283 79 L C -0.560 176.462 176.870 0.252 0.000 1.013 79 L CA -0.272 54.708 54.840 0.233 0.000 0.816 79 L CB 1.752 44.010 42.059 0.331 0.000 1.236 79 L HN 0.364 nan 8.230 nan 0.000 0.419 80 L N 4.334 125.654 121.223 0.161 0.000 2.265 80 L HA 0.600 4.939 4.340 -0.002 0.000 0.289 80 L C -1.091 175.785 176.870 0.011 0.000 1.033 80 L CA 0.284 55.206 54.840 0.136 0.000 0.814 80 L CB 0.395 42.498 42.059 0.073 0.000 1.203 80 L HN 0.266 nan 8.230 nan 0.000 0.423 81 F N 4.098 124.044 119.950 -0.007 0.000 2.432 81 F HA 0.623 5.149 4.527 -0.002 0.000 0.329 81 F C 0.159 175.943 175.800 -0.027 0.000 1.076 81 F CA -0.461 57.529 58.000 -0.017 0.000 1.018 81 F CB 1.598 40.567 39.000 -0.051 0.000 1.201 81 F HN 0.309 nan 8.300 nan 0.000 0.489 82 K N 1.680 122.180 120.400 0.165 0.000 2.652 82 K HA 0.200 4.519 4.320 -0.002 0.000 0.249 82 K C -1.071 175.586 176.600 0.095 0.000 0.986 82 K CA -0.937 55.402 56.287 0.087 0.000 0.867 82 K CB 1.390 33.907 32.500 0.030 0.000 1.201 82 K HN 0.749 nan 8.250 nan 0.000 0.450 83 N N 1.393 120.140 118.700 0.078 0.000 2.666 83 N HA -0.274 4.465 4.740 -0.002 0.000 0.274 83 N C 0.502 176.072 175.510 0.101 0.000 1.043 83 N CA 1.093 54.182 53.050 0.065 0.000 0.782 83 N CB -1.452 37.059 38.487 0.040 0.000 0.912 83 N HN 0.985 nan 8.380 nan 0.000 0.556 84 G N -1.523 107.370 108.800 0.155 0.000 2.168 84 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.263 84 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.263 84 G C -0.163 174.918 174.900 0.301 0.000 0.977 84 G CA 0.764 45.996 45.100 0.221 0.000 0.659 84 G HN 1.011 nan 8.290 nan 0.000 0.533 85 E N -0.911 119.430 120.200 0.235 0.000 2.317 85 E HA 0.564 4.913 4.350 -0.002 0.000 0.270 85 E C -0.077 176.418 176.600 -0.175 0.000 0.885 85 E CA -0.912 55.538 56.400 0.084 0.000 0.760 85 E CB 2.042 31.773 29.700 0.052 0.000 1.227 85 E HN 0.147 nan 8.360 nan 0.000 0.434 86 V N 4.090 123.802 119.914 -0.336 0.000 2.381 86 V HA 0.112 4.231 4.120 -0.002 0.000 0.257 86 V C 1.026 176.991 176.094 -0.214 0.000 1.057 86 V CA 0.741 62.733 62.300 -0.514 0.000 1.013 86 V CB 0.178 31.778 31.823 -0.373 0.000 1.069 86 V HN 0.870 nan 8.190 nan 0.000 0.484 87 A N 4.416 127.132 122.820 -0.173 0.000 1.929 87 A HA 0.556 4.875 4.320 -0.002 0.000 0.216 87 A C 1.116 178.678 177.584 -0.036 0.000 1.176 87 A CA 1.239 53.228 52.037 -0.080 0.000 0.628 87 A CB 0.072 19.028 19.000 -0.073 0.000 0.816 87 A HN 1.307 nan 8.150 nan 0.000 0.444 88 A N -2.095 120.728 122.820 0.006 0.000 2.590 88 A HA 0.571 4.890 4.320 -0.002 0.000 0.294 88 A C -0.413 177.333 177.584 0.269 0.000 1.046 88 A CA 0.127 52.254 52.037 0.150 0.000 0.684 88 A CB 0.120 19.238 19.000 0.197 0.000 1.279 88 A HN 0.913 nan 8.150 nan 0.000 0.415 89 T N -0.367 114.304 114.554 0.196 0.000 2.893 89 T HA 0.842 5.191 4.350 -0.002 0.000 0.291 89 T C -0.948 173.620 174.700 -0.220 0.000 1.028 89 T CA -0.824 61.299 62.100 0.039 0.000 0.995 89 T CB 1.913 70.782 68.868 0.002 0.000 1.051 89 T HN 0.518 nan 8.240 nan 0.000 0.470 90 K N 2.220 122.389 120.400 -0.386 0.000 2.507 90 K HA 0.590 4.909 4.320 -0.002 0.000 0.252 90 K C -1.162 175.295 176.600 -0.238 0.000 0.943 90 K CA -0.618 55.361 56.287 -0.513 0.000 0.808 90 K CB 2.091 34.021 32.500 -0.949 0.000 1.142 90 K HN 0.648 nan 8.250 nan 0.000 0.426 91 V N 1.538 121.355 119.914 -0.161 0.000 2.612 91 V HA 0.752 4.871 4.120 -0.002 0.000 0.301 91 V C 0.648 176.700 176.094 -0.071 0.000 1.046 91 V CA 0.026 62.275 62.300 -0.085 0.000 0.946 91 V CB 1.249 33.039 31.823 -0.055 0.000 1.003 91 V HN 0.978 nan 8.190 nan 0.000 0.459 92 G N 2.574 111.351 108.800 -0.038 0.000 2.795 92 G HA2 0.274 4.233 3.960 -0.002 0.000 0.664 92 G HA3 0.274 4.233 3.960 -0.002 0.000 0.664 92 G C -0.144 174.737 174.900 -0.031 0.000 1.381 92 G CA -0.311 44.774 45.100 -0.025 0.000 0.853 92 G HN 1.608 nan 8.290 nan 0.000 0.545 93 A N -0.603 122.206 122.820 -0.018 0.000 2.351 93 A HA 0.797 5.116 4.320 -0.002 0.000 0.257 93 A C 0.043 177.611 177.584 -0.027 0.000 1.087 93 A CA 0.455 52.480 52.037 -0.020 0.000 0.798 93 A CB 0.773 19.768 19.000 -0.008 0.000 1.033 93 A HN 1.617 nan 8.150 nan 0.000 0.488 94 L N 0.213 121.419 121.223 -0.028 0.000 2.341 94 L HA 0.579 4.918 4.340 -0.002 0.000 0.254 94 L C 0.605 177.467 176.870 -0.012 0.000 1.040 94 L CA -0.099 54.726 54.840 -0.025 0.000 0.837 94 L CB 2.051 44.086 42.059 -0.040 0.000 1.425 94 L HN 0.843 nan 8.230 nan 0.000 0.414 95 S N -1.071 114.627 115.700 -0.002 0.000 2.687 95 S HA 0.435 4.904 4.470 -0.002 0.000 0.283 95 S C 0.805 175.413 174.600 0.013 0.000 1.170 95 S CA -0.540 57.663 58.200 0.005 0.000 1.008 95 S CB 1.461 64.666 63.200 0.009 0.000 1.026 95 S HN 0.624 nan 8.310 nan 0.000 0.541 96 K N 1.126 121.536 120.400 0.017 0.000 2.044 96 K HA -0.114 4.205 4.320 -0.002 0.000 0.210 96 K C 2.109 178.737 176.600 0.047 0.000 1.049 96 K CA 1.716 58.021 56.287 0.030 0.000 0.927 96 K CB -1.189 31.330 32.500 0.031 0.000 0.713 96 K HN 0.860 nan 8.250 nan 0.000 0.443 97 G N 0.510 109.336 108.800 0.043 0.000 2.432 97 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 97 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 97 G C 1.272 176.207 174.900 0.058 0.000 1.135 97 G CA 0.594 45.724 45.100 0.051 0.000 0.767 97 G HN 0.423 nan 8.290 nan 0.000 0.550 98 Q N -0.748 119.080 119.800 0.047 0.000 2.079 98 Q HA -0.002 4.337 4.340 -0.002 0.000 0.200 98 Q C 2.480 178.531 176.000 0.085 0.000 0.974 98 Q CA 0.934 56.769 55.803 0.053 0.000 0.840 98 Q CB -0.258 28.495 28.738 0.025 0.000 0.898 98 Q HN 0.425 nan 8.270 nan 0.000 0.430 99 L N 1.402 122.668 121.223 0.071 0.000 2.046 99 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 99 L C 1.866 178.812 176.870 0.127 0.000 1.077 99 L CA 1.845 56.748 54.840 0.104 0.000 0.747 99 L CB -0.262 41.825 42.059 0.046 0.000 0.896 99 L HN -0.010 nan 8.230 nan 0.000 0.432 100 K N -1.426 119.030 120.400 0.094 0.000 2.057 100 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 100 K C 2.151 178.811 176.600 0.101 0.000 1.049 100 K CA 1.642 57.996 56.287 0.111 0.000 0.931 100 K CB -0.476 32.120 32.500 0.159 0.000 0.714 100 K HN 0.433 nan 8.250 nan 0.000 0.440 101 C N 0.272 119.634 119.300 0.103 0.000 2.429 101 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 101 C C 2.395 177.444 174.990 0.099 0.000 1.262 101 C CA 0.431 59.502 59.018 0.088 0.000 1.733 101 C CB -0.828 26.962 27.740 0.083 0.000 2.010 101 C HN 0.481 nan 8.230 nan 0.000 0.483 102 F N 1.074 121.020 119.950 -0.007 0.000 2.146 102 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 102 F C 2.067 177.849 175.800 -0.031 0.000 1.096 102 F CA 1.534 59.524 58.000 -0.018 0.000 1.275 102 F CB -0.308 38.677 39.000 -0.025 0.000 1.008 102 F HN 0.108 nan 8.300 nan 0.000 0.480 103 L N 0.230 121.307 121.223 -0.244 0.000 1.988 103 L HA -0.210 4.129 4.340 -0.002 0.000 0.207 103 L C 2.249 178.979 176.870 -0.233 0.000 1.071 103 L CA 1.532 56.143 54.840 -0.380 0.000 0.744 103 L CB -0.910 40.945 42.059 -0.340 0.000 0.893 103 L HN 0.076 nan 8.230 nan 0.000 0.433 104 D N 0.525 120.890 120.400 -0.058 0.000 2.158 104 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 104 D C 1.989 178.256 176.300 -0.055 0.000 0.995 104 D CA 1.562 55.565 54.000 0.005 0.000 0.846 104 D CB -0.114 40.721 40.800 0.059 0.000 0.941 104 D HN 0.335 nan 8.370 nan 0.000 0.456 105 A N -0.073 122.692 122.820 -0.091 0.000 2.239 105 A HA -0.036 4.283 4.320 -0.002 0.000 0.209 105 A C 1.400 178.902 177.584 -0.137 0.000 1.171 105 A CA 0.575 52.560 52.037 -0.086 0.000 0.768 105 A CB -0.027 18.942 19.000 -0.052 0.000 0.790 105 A HN 0.110 nan 8.150 nan 0.000 0.478 106 N N -0.966 117.605 118.700 -0.214 0.000 2.116 106 N HA 0.183 4.922 4.740 -0.002 0.000 0.230 106 N C -0.045 175.365 175.510 -0.167 0.000 1.326 106 N CA -0.026 52.890 53.050 -0.224 0.000 0.867 106 N CB 0.644 38.892 38.487 -0.398 0.000 1.174 106 N HN 0.344 nan 8.380 nan 0.000 0.506 107 L N 1.797 122.948 121.223 -0.120 0.000 2.888 107 L HA 0.357 4.696 4.340 -0.002 0.000 0.237 107 L C 0.761 177.610 176.870 -0.035 0.000 1.288 107 L CA -0.090 54.710 54.840 -0.066 0.000 1.110 107 L CB -0.712 41.335 42.059 -0.020 0.000 1.441 107 L HN 0.051 nan 8.230 nan 0.000 0.474 108 A N 0.000 122.794 122.820 -0.043 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 108 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 108 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486