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 1ff2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DDALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.103 52.037 0.111 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 F N 0.390 120.356 119.950 0.026 0.000 2.399 2 F HA 0.616 5.136 4.527 -0.012 0.000 0.334 2 F C 0.238 176.074 175.800 0.060 0.000 1.097 2 F CA -0.549 57.483 58.000 0.053 0.000 1.076 2 F CB 2.022 41.046 39.000 0.039 0.000 1.162 2 F HN -0.055 nan 8.300 nan 0.000 0.495 3 V N 4.112 124.142 119.914 0.193 0.000 2.540 3 V HA 0.373 4.486 4.120 -0.011 0.000 0.302 3 V C -0.538 175.719 176.094 0.273 0.000 1.035 3 V CA -1.051 61.371 62.300 0.203 0.000 0.873 3 V CB 1.696 33.621 31.823 0.169 0.000 0.992 3 V HN 0.429 nan 8.190 nan 0.000 0.428 4 V N 4.843 124.912 119.914 0.260 0.000 2.455 4 V HA 0.348 4.462 4.120 -0.011 0.000 0.273 4 V C 0.908 177.186 176.094 0.305 0.000 1.045 4 V CA 0.173 62.635 62.300 0.271 0.000 0.976 4 V CB 1.019 32.928 31.823 0.144 0.000 0.993 4 V HN 1.121 nan 8.190 nan 0.000 0.475 5 T N 0.186 114.822 114.554 0.136 0.000 2.864 5 T HA 0.275 4.619 4.350 -0.011 0.000 0.276 5 T C 0.978 175.293 174.700 -0.641 0.000 1.006 5 T CA -0.016 61.783 62.100 -0.503 0.000 0.970 5 T CB 0.798 69.495 68.868 -0.285 0.000 1.420 5 T HN 0.501 nan 8.240 nan 0.000 0.601 6 D N 0.337 120.059 120.400 -1.131 0.000 2.133 6 D HA -0.194 4.439 4.640 -0.011 0.000 0.192 6 D C 1.813 178.074 176.300 -0.065 0.000 1.001 6 D CA 1.437 55.159 54.000 -0.465 0.000 0.844 6 D CB -0.306 40.394 40.800 -0.166 0.000 0.944 6 D HN 0.561 nan 8.370 nan 0.000 0.447 7 N N -0.770 117.950 118.700 0.033 0.000 2.609 7 N HA -0.098 4.636 4.740 -0.011 0.000 0.190 7 N C 1.292 176.904 175.510 0.169 0.000 1.157 7 N CA 0.320 53.446 53.050 0.126 0.000 0.918 7 N CB -0.420 38.155 38.487 0.148 0.000 0.978 7 N HN 0.340 nan 8.380 nan 0.000 0.448 8 C N -0.262 119.168 119.300 0.218 0.000 2.467 8 C HA 0.237 4.691 4.460 -0.011 0.000 0.279 8 C C 0.976 176.126 174.990 0.267 0.000 1.347 8 C CA -0.474 58.721 59.018 0.296 0.000 1.748 8 C CB -0.982 27.041 27.740 0.473 0.000 1.977 8 C HN 0.294 nan 8.230 nan 0.000 0.501 9 I N 2.987 123.683 120.570 0.210 0.000 2.683 9 I HA 0.074 4.237 4.170 -0.011 0.000 0.286 9 I C 0.927 177.005 176.117 -0.065 0.000 1.175 9 I CA 0.661 61.998 61.300 0.060 0.000 1.429 9 I CB 0.312 38.256 38.000 -0.093 0.000 1.371 9 I HN 0.388 nan 8.210 nan 0.000 0.569 10 K N 2.660 122.958 120.400 -0.171 0.000 3.547 10 K HA -0.206 4.107 4.320 -0.011 0.000 0.309 10 K C 0.496 176.984 176.600 -0.187 0.000 1.324 10 K CA 1.147 57.219 56.287 -0.357 0.000 0.988 10 K CB -2.007 29.961 32.500 -0.887 0.000 1.261 10 K HN 0.809 nan 8.250 nan 0.000 0.444 11 C N -0.009 119.204 119.300 -0.145 0.000 2.617 11 C HA 0.180 4.633 4.460 -0.011 0.000 0.297 11 C C 1.278 176.008 174.990 -0.434 0.000 1.689 11 C CA 0.244 59.062 59.018 -0.334 0.000 2.073 11 C CB 0.049 27.641 27.740 -0.247 0.000 1.751 11 C HN 0.561 nan 8.230 nan 0.000 0.731 12 K N 0.260 120.528 120.400 -0.219 0.000 3.278 12 K HA -0.239 4.074 4.320 -0.011 0.000 0.270 12 K C 0.065 176.566 176.600 -0.165 0.000 0.955 12 K CA 0.082 56.293 56.287 -0.127 0.000 0.723 12 K CB -1.177 31.269 32.500 -0.090 0.000 1.382 12 K HN 0.687 nan 8.250 nan 0.000 0.461 13 Y N 0.179 120.470 120.300 -0.016 0.000 2.256 13 Y HA -0.243 4.301 4.550 -0.010 0.000 0.288 13 Y C 2.128 177.984 175.900 -0.073 0.000 1.155 13 Y CA 1.971 60.050 58.100 -0.035 0.000 1.203 13 Y CB -0.199 38.242 38.460 -0.031 0.000 0.980 13 Y HN 0.693 nan 8.280 nan 0.000 0.530 14 T N -3.956 110.624 114.554 0.042 0.000 4.712 14 T HA -0.277 4.067 4.350 -0.011 0.000 0.304 14 T C 0.567 175.196 174.700 -0.118 0.000 1.250 14 T CA 0.891 62.935 62.100 -0.093 0.000 2.371 14 T CB -1.994 66.815 68.868 -0.098 0.000 1.829 14 T HN 0.498 nan 8.240 nan 0.000 0.953 15 D N 0.609 120.969 120.400 -0.067 0.000 2.224 15 D HA -0.041 4.593 4.640 -0.011 0.000 0.205 15 D C 2.616 178.815 176.300 -0.169 0.000 0.965 15 D CA 1.406 55.347 54.000 -0.098 0.000 0.852 15 D CB -0.403 40.350 40.800 -0.079 0.000 0.947 15 D HN 0.962 nan 8.370 nan 0.000 0.494 16 C N 0.813 119.962 119.300 -0.252 0.000 2.411 16 C HA -0.100 4.354 4.460 -0.011 0.000 0.279 16 C C 2.867 177.522 174.990 -0.558 0.000 1.288 16 C CA 0.717 59.502 59.018 -0.389 0.000 1.764 16 C CB -1.559 25.841 27.740 -0.566 0.000 1.974 16 C HN 0.253 nan 8.230 nan 0.000 0.498 17 V N -0.774 118.772 119.914 -0.613 0.000 2.667 17 V HA -0.020 4.093 4.120 -0.011 0.000 0.252 17 V C 2.397 178.399 176.094 -0.153 0.000 1.065 17 V CA 2.020 64.060 62.300 -0.433 0.000 1.083 17 V CB -0.882 30.735 31.823 -0.343 0.000 0.692 17 V HN 0.454 nan 8.190 nan 0.000 0.468 18 E N 0.802 120.922 120.200 -0.134 0.000 2.418 18 E HA 0.017 4.361 4.350 -0.011 0.000 0.197 18 E C 1.914 178.486 176.600 -0.046 0.000 1.026 18 E CA 1.054 57.409 56.400 -0.074 0.000 0.862 18 E CB 0.254 29.911 29.700 -0.071 0.000 0.799 18 E HN 0.628 nan 8.360 nan 0.000 0.518 19 V N 0.051 119.941 119.914 -0.041 0.000 3.578 19 V HA 0.053 4.167 4.120 -0.011 0.000 0.290 19 V C 0.817 176.920 176.094 0.015 0.000 1.376 19 V CA -0.188 62.100 62.300 -0.020 0.000 1.083 19 V CB 0.410 32.213 31.823 -0.033 0.000 0.911 19 V HN 0.173 nan 8.190 nan 0.000 0.433 20 C N 4.711 124.048 119.300 0.062 0.000 2.442 20 C HA 0.290 4.744 4.460 -0.011 0.000 0.362 20 C C 0.505 175.524 174.990 0.047 0.000 1.242 20 C CA -1.301 57.782 59.018 0.109 0.000 1.741 20 C CB 0.409 28.315 27.740 0.277 0.000 2.378 20 C HN 0.408 nan 8.230 nan 0.000 0.549 21 P HA -0.142 nan 4.420 nan 0.000 0.217 21 P C 0.923 178.226 177.300 0.005 0.000 1.148 21 P CA 2.147 65.248 63.100 0.003 0.000 0.828 21 P CB -0.068 31.627 31.700 -0.009 0.000 0.783 22 V N -5.269 114.649 119.914 0.008 0.000 3.528 22 V HA 0.278 4.391 4.120 -0.011 0.000 0.294 22 V C -0.186 175.912 176.094 0.006 0.000 1.404 22 V CA -0.121 62.181 62.300 0.003 0.000 1.065 22 V CB -1.056 30.764 31.823 -0.005 0.000 0.904 22 V HN -0.084 nan 8.190 nan 0.000 0.435 23 D N 1.283 121.699 120.400 0.027 0.000 2.737 23 D HA -0.189 4.445 4.640 -0.011 0.000 0.238 23 D C 0.721 177.006 176.300 -0.025 0.000 1.157 23 D CA 1.251 55.264 54.000 0.022 0.000 0.694 23 D CB -1.426 39.364 40.800 -0.015 0.000 1.021 23 D HN 0.936 nan 8.370 nan 0.000 0.420 24 C N -1.255 118.036 119.300 -0.016 0.000 2.492 24 C HA 0.512 4.966 4.460 -0.011 0.000 0.317 24 C C 0.611 175.558 174.990 -0.073 0.000 1.347 24 C CA -1.078 57.944 59.018 0.007 0.000 1.759 24 C CB -1.485 26.269 27.740 0.023 0.000 2.127 24 C HN 0.162 nan 8.230 nan 0.000 0.579 25 F N 1.236 121.098 119.950 -0.147 0.000 2.404 25 F HA 0.592 5.113 4.527 -0.010 0.000 0.339 25 F C 0.035 175.617 175.800 -0.363 0.000 1.105 25 F CA -0.323 57.623 58.000 -0.089 0.000 1.087 25 F CB 0.796 39.750 39.000 -0.076 0.000 1.143 25 F HN 0.162 nan 8.300 nan 0.000 0.491 26 Y N 1.037 121.514 120.300 0.296 0.000 2.376 26 Y HA 0.332 4.879 4.550 -0.004 0.000 0.340 26 Y C -0.196 175.887 175.900 0.305 0.000 0.965 26 Y CA -1.236 57.033 58.100 0.282 0.000 1.078 26 Y CB 1.705 40.349 38.460 0.307 0.000 1.193 26 Y HN 0.536 nan 8.280 nan 0.000 0.452 27 E N 2.058 122.386 120.200 0.213 0.000 2.191 27 E HA 0.748 5.092 4.350 -0.011 0.000 0.274 27 E C -0.542 175.617 176.600 -0.735 0.000 0.948 27 E CA -0.894 55.431 56.400 -0.125 0.000 0.802 27 E CB 1.731 31.345 29.700 -0.143 0.000 1.137 27 E HN 0.774 nan 8.360 nan 0.000 0.397 28 G N 2.564 110.531 108.800 -1.388 0.000 2.667 28 G HA2 0.372 4.326 3.960 -0.011 0.000 0.310 28 G HA3 0.372 4.326 3.960 -0.011 0.000 0.310 28 G C -1.966 172.496 174.900 -0.731 0.000 1.259 28 G CA -1.703 42.232 45.100 -1.943 0.000 1.019 28 G HN 0.439 nan 8.290 nan 0.000 0.496 29 P HA -0.114 nan 4.420 nan 0.000 0.216 29 P C 0.806 178.016 177.300 -0.150 0.000 1.157 29 P CA 1.725 64.700 63.100 -0.209 0.000 0.880 29 P CB 0.211 31.844 31.700 -0.111 0.000 0.791 30 N N -3.280 115.367 118.700 -0.089 0.000 2.451 30 N HA 0.175 4.909 4.740 -0.011 0.000 0.271 30 N C -0.761 174.832 175.510 0.137 0.000 1.410 30 N CA -0.462 52.570 53.050 -0.031 0.000 0.884 30 N CB -0.274 38.170 38.487 -0.072 0.000 1.332 30 N HN 0.019 nan 8.380 nan 0.000 0.498 31 F N 0.240 120.135 119.950 -0.091 0.000 2.703 31 F HA 0.570 5.089 4.527 -0.013 0.000 0.308 31 F C -2.049 173.812 175.800 0.102 0.000 1.126 31 F CA -1.214 56.835 58.000 0.082 0.000 0.959 31 F CB 1.208 40.392 39.000 0.307 0.000 1.297 31 F HN -0.132 nan 8.300 nan 0.000 0.441 32 L N 4.569 125.557 121.223 -0.391 0.000 2.323 32 L HA 0.878 5.212 4.340 -0.011 0.000 0.265 32 L C -0.796 175.833 176.870 -0.403 0.000 1.012 32 L CA -1.208 53.515 54.840 -0.196 0.000 0.820 32 L CB 1.949 43.999 42.059 -0.015 0.000 1.334 32 L HN 0.582 nan 8.230 nan 0.000 0.427 33 V N -0.912 119.055 119.914 0.088 0.000 3.141 33 V HA 0.628 4.742 4.120 -0.011 0.000 0.312 33 V C -0.618 175.568 176.094 0.154 0.000 1.157 33 V CA -0.827 61.513 62.300 0.067 0.000 1.041 33 V CB 2.582 34.451 31.823 0.077 0.000 1.071 33 V HN 0.562 nan 8.190 nan 0.000 0.441 34 I N 1.537 122.128 120.570 0.036 0.000 2.433 34 I HA 0.392 4.555 4.170 -0.011 0.000 0.292 34 I C -0.527 175.616 176.117 0.043 0.000 1.001 34 I CA -0.611 60.632 61.300 -0.095 0.000 1.119 34 I CB 1.568 39.452 38.000 -0.194 0.000 1.289 34 I HN 0.792 nan 8.210 nan 0.000 0.438 35 H N 8.887 127.984 119.070 0.044 0.000 3.015 35 H HA 0.151 4.699 4.556 -0.012 0.000 0.268 35 H C -1.759 173.563 175.328 -0.010 0.000 1.113 35 H CA -1.986 54.061 56.048 -0.003 0.000 1.479 35 H CB 1.248 31.031 29.762 0.035 0.000 1.493 35 H HN 0.365 nan 8.280 nan 0.000 0.486 36 P HA -0.146 nan 4.420 nan 0.000 0.218 36 P C 0.651 178.049 177.300 0.164 0.000 1.148 36 P CA 0.979 64.132 63.100 0.088 0.000 0.822 36 P CB 0.660 32.362 31.700 0.004 0.000 0.784 37 D N 0.014 120.611 120.400 0.328 0.000 2.234 37 D HA -0.069 4.565 4.640 -0.011 0.000 0.205 37 D C 1.921 178.274 176.300 0.088 0.000 0.962 37 D CA 0.897 55.020 54.000 0.204 0.000 0.855 37 D CB -0.111 40.835 40.800 0.244 0.000 0.951 37 D HN 0.422 nan 8.370 nan 0.000 0.500 38 E N -0.035 120.198 120.200 0.055 0.000 2.190 38 E HA 0.010 4.354 4.350 -0.011 0.000 0.191 38 E C 0.933 177.542 176.600 0.015 0.000 0.978 38 E CA -0.149 56.230 56.400 -0.036 0.000 0.839 38 E CB 0.180 29.815 29.700 -0.109 0.000 0.787 38 E HN 0.069 nan 8.360 nan 0.000 0.473 39 C N 2.572 121.902 119.300 0.049 0.000 2.538 39 C HA 0.006 4.460 4.460 -0.011 0.000 0.408 39 C C 1.674 176.691 174.990 0.045 0.000 1.421 39 C CA -0.233 58.803 59.018 0.030 0.000 1.642 39 C CB -0.816 26.958 27.740 0.057 0.000 2.553 39 C HN 0.483 nan 8.230 nan 0.000 0.604 40 I N 1.757 122.340 120.570 0.022 0.000 3.904 40 I HA 0.292 4.456 4.170 -0.011 0.000 0.333 40 I C 0.428 176.573 176.117 0.047 0.000 1.361 40 I CA 0.051 61.369 61.300 0.030 0.000 1.116 40 I CB -0.505 37.500 38.000 0.008 0.000 1.028 40 I HN 0.627 nan 8.210 nan 0.000 0.398 41 D N 2.893 123.340 120.400 0.079 0.000 2.708 41 D HA -0.198 4.435 4.640 -0.011 0.000 0.236 41 D C 0.132 176.426 176.300 -0.011 0.000 1.146 41 D CA 1.383 55.479 54.000 0.159 0.000 0.662 41 D CB -0.809 40.151 40.800 0.266 0.000 1.059 41 D HN 0.807 nan 8.370 nan 0.000 0.428 42 D N -0.969 119.340 120.400 -0.152 0.000 2.349 42 D HA 0.308 4.941 4.640 -0.011 0.000 0.224 42 D C 1.388 177.542 176.300 -0.243 0.000 1.029 42 D CA 0.640 54.559 54.000 -0.135 0.000 0.879 42 D CB 0.120 40.863 40.800 -0.094 0.000 0.906 42 D HN 0.381 nan 8.370 nan 0.000 0.528 43 A N -0.866 121.576 122.820 -0.629 0.000 3.172 43 A HA -0.239 4.075 4.320 -0.011 0.000 0.263 43 A C 1.304 178.651 177.584 -0.395 0.000 1.215 43 A CA 1.037 52.586 52.037 -0.814 0.000 1.065 43 A CB -2.155 16.733 19.000 -0.187 0.000 1.148 43 A HN 0.296 nan 8.150 nan 0.000 0.904 44 L N -0.172 120.881 121.223 -0.283 0.000 2.201 44 L HA -0.128 4.205 4.340 -0.011 0.000 0.212 44 L C 2.762 179.570 176.870 -0.103 0.000 1.105 44 L CA 2.396 57.150 54.840 -0.142 0.000 0.775 44 L CB -0.975 41.025 42.059 -0.098 0.000 0.913 44 L HN 1.107 nan 8.230 nan 0.000 0.440 45 C N -1.921 117.316 119.300 -0.105 0.000 2.485 45 C HA 0.037 4.491 4.460 -0.011 0.000 0.277 45 C C 2.603 177.591 174.990 -0.002 0.000 1.376 45 C CA 0.260 59.280 59.018 0.003 0.000 1.759 45 C CB -0.828 27.037 27.740 0.209 0.000 1.970 45 C HN 0.615 nan 8.230 nan 0.000 0.509 46 E N 3.806 123.989 120.200 -0.028 0.000 2.077 46 E HA -0.130 4.214 4.350 -0.011 0.000 0.193 46 E C -0.094 176.486 176.600 -0.033 0.000 0.989 46 E CA 2.289 58.699 56.400 0.017 0.000 0.800 46 E CB -1.786 27.985 29.700 0.118 0.000 0.746 46 E HN 0.550 nan 8.360 nan 0.000 0.452 47 P HA -0.006 nan 4.420 nan 0.000 0.241 47 P C 0.449 177.712 177.300 -0.061 0.000 1.191 47 P CA 0.782 63.852 63.100 -0.050 0.000 0.771 47 P CB 0.349 32.025 31.700 -0.039 0.000 0.929 48 E N -0.616 119.548 120.200 -0.061 0.000 2.385 48 E HA -0.006 4.337 4.350 -0.011 0.000 0.194 48 E C 0.631 177.177 176.600 -0.090 0.000 1.013 48 E CA 0.065 56.420 56.400 -0.075 0.000 0.866 48 E CB -0.688 28.968 29.700 -0.073 0.000 0.832 48 E HN 0.177 nan 8.360 nan 0.000 0.500 49 C N 3.036 122.293 119.300 -0.072 0.000 2.464 49 C HA 0.223 4.677 4.460 -0.011 0.000 0.370 49 C C -1.233 173.687 174.990 -0.116 0.000 1.267 49 C CA -1.658 57.323 59.018 -0.062 0.000 1.781 49 C CB 0.194 27.931 27.740 -0.005 0.000 2.431 49 C HN 0.073 nan 8.230 nan 0.000 0.556 50 P HA -0.006 nan 4.420 nan 0.000 0.221 50 P C 1.136 178.323 177.300 -0.189 0.000 1.150 50 P CA 1.385 64.247 63.100 -0.397 0.000 0.800 50 P CB 0.115 31.217 31.700 -0.997 0.000 0.787 51 A N -0.659 122.172 122.820 0.019 0.000 2.169 51 A HA -0.061 4.252 4.320 -0.011 0.000 0.212 51 A C 0.935 178.564 177.584 0.075 0.000 1.153 51 A CA 0.264 52.402 52.037 0.168 0.000 0.756 51 A CB -0.843 18.340 19.000 0.304 0.000 0.813 51 A HN 0.139 nan 8.150 nan 0.000 0.471 52 Q N -2.434 117.362 119.800 -0.006 0.000 2.457 52 Q HA -0.279 4.054 4.340 -0.011 0.000 0.283 52 Q C 0.909 176.833 176.000 -0.127 0.000 1.234 52 Q CA 0.322 56.070 55.803 -0.092 0.000 0.877 52 Q CB -1.978 26.716 28.738 -0.073 0.000 1.250 52 Q HN 0.827 nan 8.270 nan 0.000 0.481 53 A N -0.294 122.522 122.820 -0.007 0.000 2.238 53 A HA 0.239 4.553 4.320 -0.011 0.000 0.210 53 A C 0.747 178.395 177.584 0.107 0.000 1.179 53 A CA 0.010 52.111 52.037 0.106 0.000 0.827 53 A CB 0.455 19.558 19.000 0.172 0.000 0.856 53 A HN 0.402 nan 8.150 nan 0.000 0.488 54 I N 0.323 120.858 120.570 -0.057 0.000 2.353 54 I HA 0.437 4.601 4.170 -0.011 0.000 0.293 54 I C -0.988 175.030 176.117 -0.164 0.000 0.992 54 I CA -0.286 61.053 61.300 0.066 0.000 1.268 54 I CB 1.047 39.150 38.000 0.172 0.000 1.387 54 I HN 0.094 nan 8.210 nan 0.000 0.478 55 F N 2.957 122.990 119.950 0.138 0.000 2.588 55 F HA 0.319 4.840 4.527 -0.011 0.000 0.314 55 F C 0.534 176.171 175.800 -0.271 0.000 1.069 55 F CA -0.827 57.180 58.000 0.013 0.000 0.931 55 F CB 1.840 40.822 39.000 -0.030 0.000 1.260 55 F HN 0.278 nan 8.300 nan 0.000 0.465 56 S N 1.099 116.522 115.700 -0.463 0.000 2.560 56 S HA -0.011 4.453 4.470 -0.011 0.000 0.284 56 S C 1.341 175.690 174.600 -0.419 0.000 1.327 56 S CA -0.122 57.399 58.200 -1.133 0.000 1.055 56 S CB 0.590 63.313 63.200 -0.796 0.000 0.868 56 S HN 0.856 nan 8.310 nan 0.000 0.506 57 E N 2.235 122.233 120.200 -0.336 0.000 2.086 57 E HA -0.264 4.079 4.350 -0.011 0.000 0.200 57 E C 1.058 177.599 176.600 -0.100 0.000 1.012 57 E CA 2.070 58.389 56.400 -0.134 0.000 0.812 57 E CB -0.238 29.410 29.700 -0.086 0.000 0.743 57 E HN 0.941 nan 8.360 nan 0.000 0.453 58 D N -0.578 119.759 120.400 -0.105 0.000 2.378 58 D HA -0.113 4.520 4.640 -0.011 0.000 0.227 58 D C 0.895 177.161 176.300 -0.055 0.000 1.012 58 D CA 0.649 54.610 54.000 -0.065 0.000 0.905 58 D CB -0.094 40.677 40.800 -0.049 0.000 0.895 58 D HN 0.278 nan 8.370 nan 0.000 0.532 59 E N -0.371 119.794 120.200 -0.058 0.000 2.562 59 E HA 0.142 4.486 4.350 -0.011 0.000 0.214 59 E C -0.310 176.237 176.600 -0.089 0.000 0.979 59 E CA -0.220 56.174 56.400 -0.010 0.000 1.002 59 E CB 1.229 30.975 29.700 0.077 0.000 1.048 59 E HN 0.044 nan 8.360 nan 0.000 0.488 60 V N 3.830 123.648 119.914 -0.160 0.000 2.540 60 V HA 0.008 4.122 4.120 -0.011 0.000 0.297 60 V C -2.072 173.799 176.094 -0.373 0.000 1.024 60 V CA -1.028 61.055 62.300 -0.361 0.000 1.105 60 V CB 0.023 31.757 31.823 -0.149 0.000 0.938 60 V HN 0.072 nan 8.190 nan 0.000 0.482 61 P HA -0.058 nan 4.420 nan 0.000 0.264 61 P C 1.008 178.212 177.300 -0.160 0.000 1.179 61 P CA 0.194 63.104 63.100 -0.317 0.000 0.763 61 P CB 0.506 31.992 31.700 -0.357 0.000 0.806 62 E N 2.832 122.975 120.200 -0.096 0.000 2.130 62 E HA -0.269 4.075 4.350 -0.011 0.000 0.196 62 E C 0.768 177.349 176.600 -0.032 0.000 0.998 62 E CA 1.849 58.217 56.400 -0.054 0.000 0.806 62 E CB -0.213 29.464 29.700 -0.037 0.000 0.738 62 E HN 0.522 nan 8.360 nan 0.000 0.459 63 D N -1.038 119.346 120.400 -0.027 0.000 2.336 63 D HA -0.086 4.548 4.640 -0.011 0.000 0.229 63 D C 1.240 177.568 176.300 0.048 0.000 1.061 63 D CA 0.211 54.215 54.000 0.006 0.000 0.875 63 D CB -0.201 40.605 40.800 0.010 0.000 0.904 63 D HN 0.260 nan 8.370 nan 0.000 0.525 64 M N -0.221 119.407 119.600 0.046 0.000 2.504 64 M HA 0.129 4.603 4.480 -0.011 0.000 0.370 64 M C 0.904 177.329 176.300 0.208 0.000 1.110 64 M CA -0.340 55.082 55.300 0.203 0.000 0.938 64 M CB 1.083 33.730 32.600 0.079 0.000 1.460 64 M HN -0.211 nan 8.290 nan 0.000 0.535 65 Q N 1.043 120.886 119.800 0.071 0.000 2.234 65 Q HA -0.204 4.130 4.340 -0.011 0.000 0.206 65 Q C 1.722 177.748 176.000 0.043 0.000 0.980 65 Q CA 1.620 57.446 55.803 0.039 0.000 0.869 65 Q CB -0.117 28.620 28.738 -0.002 0.000 0.912 65 Q HN 0.527 nan 8.270 nan 0.000 0.436 66 E N 0.426 120.632 120.200 0.010 0.000 2.130 66 E HA -0.177 4.166 4.350 -0.011 0.000 0.196 66 E C 1.440 177.958 176.600 -0.136 0.000 0.998 66 E CA 1.214 57.547 56.400 -0.112 0.000 0.806 66 E CB -0.492 29.065 29.700 -0.239 0.000 0.738 66 E HN 0.348 nan 8.360 nan 0.000 0.459 67 F N 0.215 120.175 119.950 0.017 0.000 2.408 67 F HA -0.031 4.490 4.527 -0.009 0.000 0.300 67 F C 2.054 177.891 175.800 0.061 0.000 1.090 67 F CA 0.774 58.819 58.000 0.075 0.000 1.427 67 F CB -0.198 38.883 39.000 0.136 0.000 1.070 67 F HN 0.067 nan 8.300 nan 0.000 0.549 68 I N -0.361 120.307 120.570 0.162 0.000 2.142 68 I HA -0.334 3.829 4.170 -0.011 0.000 0.240 68 I C 2.628 178.762 176.117 0.028 0.000 1.078 68 I CA 1.629 62.980 61.300 0.086 0.000 1.343 68 I CB -0.570 37.455 38.000 0.041 0.000 1.046 68 I HN 0.175 nan 8.210 nan 0.000 0.405 69 Q N 0.741 120.534 119.800 -0.012 0.000 2.079 69 Q HA -0.229 4.105 4.340 -0.011 0.000 0.200 69 Q C 2.337 178.295 176.000 -0.070 0.000 0.974 69 Q CA 1.379 57.151 55.803 -0.053 0.000 0.840 69 Q CB -0.006 28.692 28.738 -0.067 0.000 0.898 69 Q HN 0.340 nan 8.270 nan 0.000 0.430 70 L N 1.682 122.866 121.223 -0.065 0.000 2.013 70 L HA -0.235 4.098 4.340 -0.011 0.000 0.212 70 L C 1.754 178.603 176.870 -0.035 0.000 1.073 70 L CA 1.948 56.742 54.840 -0.077 0.000 0.753 70 L CB -0.845 41.151 42.059 -0.106 0.000 0.890 70 L HN 0.310 nan 8.230 nan 0.000 0.432 71 N N -0.937 117.799 118.700 0.059 0.000 2.104 71 N HA -0.199 4.534 4.740 -0.011 0.000 0.190 71 N C 1.719 177.163 175.510 -0.110 0.000 1.024 71 N CA 1.244 54.309 53.050 0.026 0.000 0.853 71 N CB -0.106 38.433 38.487 0.086 0.000 1.008 71 N HN 0.494 nan 8.380 nan 0.000 0.424 72 A N 2.259 125.001 122.820 -0.131 0.000 1.873 72 A HA -0.179 4.135 4.320 -0.011 0.000 0.215 72 A C 2.076 179.503 177.584 -0.261 0.000 1.186 72 A CA 1.399 53.301 52.037 -0.225 0.000 0.616 72 A CB -0.436 18.463 19.000 -0.167 0.000 0.823 72 A HN 0.493 nan 8.150 nan 0.000 0.442 73 E N 0.094 120.168 120.200 -0.210 0.000 2.107 73 E HA -0.102 4.242 4.350 -0.011 0.000 0.191 73 E C 1.853 178.277 176.600 -0.293 0.000 0.982 73 E CA 1.117 57.385 56.400 -0.220 0.000 0.809 73 E CB -0.448 29.145 29.700 -0.179 0.000 0.756 73 E HN 0.597 nan 8.360 nan 0.000 0.459 74 L N 0.801 121.800 121.223 -0.372 0.000 2.240 74 L HA 0.069 4.402 4.340 -0.011 0.000 0.211 74 L C 2.631 179.218 176.870 -0.472 0.000 1.106 74 L CA 0.582 55.050 54.840 -0.619 0.000 0.793 74 L CB -0.343 41.124 42.059 -0.986 0.000 0.927 74 L HN 0.170 nan 8.230 nan 0.000 0.446 75 A N -0.271 122.344 122.820 -0.341 0.000 2.125 75 A HA -0.156 4.157 4.320 -0.011 0.000 0.219 75 A C 2.115 179.396 177.584 -0.505 0.000 1.156 75 A CA 1.228 53.027 52.037 -0.397 0.000 0.671 75 A CB -0.212 18.508 19.000 -0.467 0.000 0.794 75 A HN 0.337 nan 8.150 nan 0.000 0.459 76 E N -0.515 119.473 120.200 -0.353 0.000 2.299 76 E HA -0.042 4.302 4.350 -0.011 0.000 0.193 76 E C 1.922 178.439 176.600 -0.138 0.000 0.998 76 E CA 1.432 57.692 56.400 -0.233 0.000 0.851 76 E CB 0.119 29.703 29.700 -0.193 0.000 0.795 76 E HN 0.663 nan 8.360 nan 0.000 0.492 77 V N -3.627 116.204 119.914 -0.137 0.000 3.570 77 V HA 0.215 4.329 4.120 -0.011 0.000 0.257 77 V C 0.766 176.969 176.094 0.181 0.000 1.272 77 V CA -0.390 61.899 62.300 -0.018 0.000 1.079 77 V CB -0.112 31.670 31.823 -0.069 0.000 0.829 77 V HN -0.043 nan 8.190 nan 0.000 0.454 78 W N 2.491 123.821 121.300 0.051 0.000 2.215 78 W HA 0.594 5.251 4.660 -0.006 0.000 0.342 78 W C -2.255 174.406 176.519 0.236 0.000 1.237 78 W CA -2.571 54.853 57.345 0.132 0.000 1.283 78 W CB -0.102 29.454 29.460 0.160 0.000 1.131 78 W HN 0.083 nan 8.180 nan 0.000 0.606 79 P HA 0.013 nan 4.420 nan 0.000 0.278 79 P C -0.324 177.146 177.300 0.284 0.000 1.238 79 P CA -0.307 62.977 63.100 0.307 0.000 0.794 79 P CB 0.855 32.641 31.700 0.144 0.000 0.955 80 N N 2.120 120.910 118.700 0.151 0.000 2.454 80 N HA 0.092 4.825 4.740 -0.011 0.000 0.260 80 N C -0.485 174.936 175.510 -0.147 0.000 1.218 80 N CA -0.225 52.675 53.050 -0.250 0.000 0.904 80 N CB 0.219 38.586 38.487 -0.201 0.000 1.065 80 N HN 0.419 nan 8.380 nan 0.000 0.462 81 I N 3.441 123.906 120.570 -0.176 0.000 2.389 81 I HA 0.152 4.316 4.170 -0.011 0.000 0.288 81 I C 0.854 176.917 176.117 -0.089 0.000 0.999 81 I CA -0.287 60.955 61.300 -0.097 0.000 1.129 81 I CB 1.437 39.392 38.000 -0.075 0.000 1.288 81 I HN 0.680 nan 8.210 nan 0.000 0.444 82 T N 1.437 115.946 114.554 -0.073 0.000 3.043 82 T HA 0.403 4.746 4.350 -0.011 0.000 0.272 82 T C 0.284 174.949 174.700 -0.059 0.000 0.990 82 T CA -0.214 61.852 62.100 -0.056 0.000 0.897 82 T CB 0.110 68.951 68.868 -0.045 0.000 1.111 82 T HN 0.585 nan 8.240 nan 0.000 0.529 83 E N 0.980 121.140 120.200 -0.067 0.000 2.312 83 E HA 0.483 4.826 4.350 -0.011 0.000 0.267 83 E C -0.891 175.664 176.600 -0.075 0.000 0.894 83 E CA -1.141 55.221 56.400 -0.063 0.000 0.773 83 E CB 1.646 31.318 29.700 -0.047 0.000 1.241 83 E HN -0.060 nan 8.360 nan 0.000 0.432 84 K N 2.412 122.771 120.400 -0.069 0.000 2.382 84 K HA 0.128 4.442 4.320 -0.011 0.000 0.275 84 K C -0.713 175.856 176.600 -0.051 0.000 1.009 84 K CA 0.359 56.606 56.287 -0.067 0.000 0.970 84 K CB 0.807 33.274 32.500 -0.054 0.000 0.934 84 K HN 0.485 nan 8.250 nan 0.000 0.479 85 K N 2.439 122.810 120.400 -0.048 0.000 2.444 85 K HA 0.212 4.526 4.320 -0.011 0.000 0.252 85 K C -1.055 175.531 176.600 -0.023 0.000 0.993 85 K CA -0.701 55.562 56.287 -0.039 0.000 0.847 85 K CB 1.123 33.591 32.500 -0.053 0.000 1.340 85 K HN 0.475 nan 8.250 nan 0.000 0.446 86 D N 2.914 123.303 120.400 -0.019 0.000 2.382 86 D HA 0.192 4.826 4.640 -0.011 0.000 0.245 86 D C -2.145 174.145 176.300 -0.016 0.000 1.120 86 D CA -1.075 52.923 54.000 -0.004 0.000 0.890 86 D CB 0.830 41.626 40.800 -0.006 0.000 1.201 86 D HN 0.279 nan 8.370 nan 0.000 0.433 87 P HA 0.009 nan 4.420 nan 0.000 0.271 87 P C 0.071 177.312 177.300 -0.099 0.000 1.238 87 P CA -0.249 62.803 63.100 -0.080 0.000 0.794 87 P CB 0.537 32.193 31.700 -0.073 0.000 0.959 88 L N 2.696 123.827 121.223 -0.153 0.000 2.456 88 L HA 0.063 4.397 4.340 -0.011 0.000 0.272 88 L C -0.684 176.151 176.870 -0.059 0.000 1.189 88 L CA -1.119 53.659 54.840 -0.104 0.000 0.846 88 L CB -0.059 41.924 42.059 -0.127 0.000 1.111 88 L HN 0.445 nan 8.230 nan 0.000 0.475 89 P HA -0.225 nan 4.420 nan 0.000 0.218 89 P C 0.217 177.537 177.300 0.034 0.000 1.154 89 P CA 1.594 64.697 63.100 0.005 0.000 0.872 89 P CB 0.180 31.885 31.700 0.008 0.000 0.790 90 D N -1.332 119.110 120.400 0.069 0.000 2.643 90 D HA 0.301 4.935 4.640 -0.011 0.000 0.244 90 D C 1.518 177.929 176.300 0.186 0.000 1.257 90 D CA -0.076 54.003 54.000 0.132 0.000 0.831 90 D CB 0.406 41.331 40.800 0.210 0.000 1.043 90 D HN 0.071 nan 8.370 nan 0.000 0.488 91 A N 1.452 124.312 122.820 0.066 0.000 1.917 91 A HA -0.269 4.044 4.320 -0.011 0.000 0.219 91 A C 2.155 179.804 177.584 0.107 0.000 1.182 91 A CA 1.925 53.955 52.037 -0.012 0.000 0.633 91 A CB -0.357 18.461 19.000 -0.302 0.000 0.819 91 A HN 0.365 nan 8.150 nan 0.000 0.448 92 E N -0.118 120.160 120.200 0.129 0.000 2.150 92 E HA -0.202 4.141 4.350 -0.011 0.000 0.193 92 E C 1.074 177.714 176.600 0.067 0.000 0.985 92 E CA 1.444 57.927 56.400 0.138 0.000 0.814 92 E CB -0.310 29.455 29.700 0.108 0.000 0.752 92 E HN 0.487 nan 8.360 nan 0.000 0.466 93 D N 0.235 120.645 120.400 0.015 0.000 2.144 93 D HA -0.142 4.492 4.640 -0.011 0.000 0.199 93 D C 0.851 176.997 176.300 -0.256 0.000 0.984 93 D CA 1.051 54.957 54.000 -0.155 0.000 0.834 93 D CB -0.297 40.341 40.800 -0.270 0.000 0.955 93 D HN 0.454 nan 8.370 nan 0.000 0.465 94 W N 0.953 122.245 121.300 -0.014 0.000 3.290 94 W HA 0.102 4.757 4.660 -0.008 0.000 0.287 94 W C 0.471 177.004 176.519 0.024 0.000 1.288 94 W CA -0.605 56.731 57.345 -0.014 0.000 1.725 94 W CB 0.371 29.799 29.460 -0.053 0.000 1.103 94 W HN -0.250 nan 8.180 nan 0.000 0.670 95 D N 0.360 120.886 120.400 0.209 0.000 2.346 95 D HA 0.253 4.886 4.640 -0.011 0.000 0.260 95 D C 1.221 177.602 176.300 0.136 0.000 1.252 95 D CA 1.485 55.604 54.000 0.199 0.000 0.895 95 D CB 0.743 41.680 40.800 0.228 0.000 1.097 95 D HN 0.313 nan 8.370 nan 0.000 0.489 96 G N 2.578 111.463 108.800 0.141 0.000 2.201 96 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.212 96 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.212 96 G C 0.367 175.329 174.900 0.102 0.000 0.994 96 G CA 0.058 45.221 45.100 0.104 0.000 0.644 96 G HN 0.535 nan 8.290 nan 0.000 0.508 97 V N 3.400 123.396 119.914 0.136 0.000 2.715 97 V HA 0.486 4.600 4.120 -0.011 0.000 0.299 97 V C 0.666 176.865 176.094 0.176 0.000 1.054 97 V CA -0.059 62.331 62.300 0.149 0.000 1.077 97 V CB 1.411 33.369 31.823 0.225 0.000 0.972 97 V HN 0.484 nan 8.190 nan 0.000 0.484 98 K N 2.349 122.839 120.400 0.151 0.000 2.185 98 K HA 0.598 4.912 4.320 -0.011 0.000 0.240 98 K C 0.749 177.444 176.600 0.157 0.000 0.983 98 K CA -0.218 56.151 56.287 0.136 0.000 0.873 98 K CB 0.757 33.315 32.500 0.097 0.000 1.118 98 K HN 1.082 nan 8.250 nan 0.000 0.441 99 G N 1.347 110.230 108.800 0.137 0.000 2.305 99 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.287 99 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.287 99 G C 0.424 175.415 174.900 0.151 0.000 1.036 99 G CA 0.688 45.864 45.100 0.127 0.000 0.887 99 G HN 0.678 nan 8.290 nan 0.000 0.505 100 K N -0.944 119.572 120.400 0.193 0.000 2.525 100 K HA 0.139 4.453 4.320 -0.011 0.000 0.192 100 K C 2.358 179.028 176.600 0.117 0.000 1.029 100 K CA 0.566 56.993 56.287 0.232 0.000 1.029 100 K CB 0.001 32.615 32.500 0.189 0.000 0.814 100 K HN 0.409 nan 8.250 nan 0.000 0.503 101 L N 2.089 123.371 121.223 0.098 0.000 2.265 101 L HA -0.195 4.139 4.340 -0.011 0.000 0.215 101 L C 2.228 179.054 176.870 -0.075 0.000 1.117 101 L CA 1.641 56.489 54.840 0.014 0.000 0.782 101 L CB -0.429 41.636 42.059 0.010 0.000 0.914 101 L HN 0.223 nan 8.230 nan 0.000 0.441 102 Q N -2.089 117.643 119.800 -0.113 0.000 2.437 102 Q HA -0.191 4.143 4.340 -0.011 0.000 0.210 102 Q C 0.874 176.686 176.000 -0.313 0.000 0.972 102 Q CA 1.788 57.458 55.803 -0.221 0.000 0.903 102 Q CB -0.501 28.069 28.738 -0.281 0.000 0.967 102 Q HN 0.644 nan 8.270 nan 0.000 0.486 103 H N -0.239 118.786 119.070 -0.074 0.000 2.549 103 H HA 0.234 4.784 4.556 -0.011 0.000 0.279 103 H C -0.392 174.864 175.328 -0.120 0.000 1.018 103 H CA -0.720 55.252 56.048 -0.127 0.000 1.175 103 H CB 0.617 30.225 29.762 -0.256 0.000 1.485 103 H HN 0.115 nan 8.280 nan 0.000 0.543 104 L N 2.500 123.714 121.223 -0.015 0.000 2.499 104 L HA 0.043 4.377 4.340 -0.011 0.000 0.273 104 L C -0.129 176.779 176.870 0.062 0.000 1.195 104 L CA 0.244 55.086 54.840 0.002 0.000 0.882 104 L CB 0.391 42.420 42.059 -0.050 0.000 1.133 104 L HN 0.183 nan 8.230 nan 0.000 0.483 105 E N 4.776 125.049 120.200 0.122 0.000 2.158 105 E HA 0.371 4.715 4.350 -0.011 0.000 0.271 105 E C -0.463 176.299 176.600 0.269 0.000 0.911 105 E CA -1.033 55.445 56.400 0.131 0.000 0.767 105 E CB 1.457 31.193 29.700 0.060 0.000 1.120 105 E HN 0.417 nan 8.360 nan 0.000 0.405 106 R N 0.000 120.654 120.500 0.257 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 106 R CA 0.000 56.328 56.100 0.380 0.000 0.921 106 R CB 0.000 30.427 30.300 0.211 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535