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 1x9u_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEDYDVGGDM EWKRPSDPKF YITWATGKTF RVGDELEFDF AAGMHDVAVV DATA SEQUENCE TKDAFDNcKK ENPISHMTTP PVKIMLNTTG PQYYICTVGD HcRVGQKLSI DATA SEQUENCE NVVGA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.247 176.300 -0.088 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 1 E N 0.121 120.241 120.200 -0.134 0.000 2.331 1 E HA 0.493 4.840 4.350 -0.005 0.000 0.275 1 E C -1.942 174.460 176.600 -0.330 0.000 0.895 1 E CA -0.897 55.316 56.400 -0.311 0.000 0.753 1 E CB 2.077 31.466 29.700 -0.519 0.000 1.216 1 E HN 0.636 nan 8.360 nan 0.000 0.434 2 D N 2.552 122.765 120.400 -0.311 0.000 2.427 2 D HA 0.188 4.824 4.640 -0.005 0.000 0.226 2 D C -0.914 175.273 176.300 -0.189 0.000 1.076 2 D CA -0.157 53.745 54.000 -0.162 0.000 0.849 2 D CB 0.605 41.359 40.800 -0.076 0.000 1.052 2 D HN 0.309 nan 8.370 nan 0.000 0.515 3 Y N 0.752 121.120 120.300 0.114 0.000 2.313 3 Y HA 0.141 4.688 4.550 -0.005 0.000 0.332 3 Y C 0.985 176.963 175.900 0.130 0.000 1.071 3 Y CA -0.406 57.827 58.100 0.223 0.000 1.169 3 Y CB 1.215 39.956 38.460 0.469 0.000 1.192 3 Y HN 0.137 nan 8.280 nan 0.000 0.487 4 D N 3.177 123.756 120.400 0.298 0.000 2.359 4 D HA 0.180 4.816 4.640 -0.005 0.000 0.230 4 D C -0.622 175.607 176.300 -0.117 0.000 1.118 4 D CA -0.144 53.888 54.000 0.053 0.000 0.844 4 D CB 1.707 42.553 40.800 0.076 0.000 1.059 4 D HN 0.237 nan 8.370 nan 0.000 0.493 5 V N 2.323 121.887 119.914 -0.583 0.000 2.493 5 V HA 0.254 4.371 4.120 -0.005 0.000 0.292 5 V C 1.619 177.237 176.094 -0.794 0.000 1.016 5 V CA 1.001 62.538 62.300 -1.273 0.000 1.097 5 V CB 0.669 31.655 31.823 -1.394 0.000 0.947 5 V HN 0.973 nan 8.190 nan 0.000 0.479 6 G N 3.286 111.288 108.800 -1.330 0.000 2.195 6 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.246 6 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.246 6 G C 1.049 175.955 174.900 0.009 0.000 0.984 6 G CA 0.371 45.326 45.100 -0.243 0.000 0.633 6 G HN 2.114 nan 8.290 nan 0.000 0.525 7 G N 0.667 109.478 108.800 0.017 0.000 2.611 7 G HA2 -0.350 3.606 3.960 -0.005 0.000 0.301 7 G HA3 -0.350 3.606 3.960 -0.005 0.000 0.301 7 G C 0.795 175.796 174.900 0.169 0.000 1.233 7 G CA 1.107 46.360 45.100 0.255 0.000 0.993 7 G HN 0.796 nan 8.290 nan 0.000 0.553 8 D N 0.169 120.674 120.400 0.175 0.000 2.182 8 D HA -0.069 4.568 4.640 -0.005 0.000 0.201 8 D C 2.592 178.949 176.300 0.096 0.000 0.986 8 D CA 1.515 55.587 54.000 0.120 0.000 0.847 8 D CB -0.154 40.710 40.800 0.107 0.000 0.942 8 D HN 0.325 nan 8.370 nan 0.000 0.467 9 M N 0.226 119.895 119.600 0.116 0.000 2.476 9 M HA -0.011 4.466 4.480 -0.005 0.000 0.262 9 M C 0.509 176.845 176.300 0.061 0.000 1.079 9 M CA 0.645 55.954 55.300 0.015 0.000 1.104 9 M CB -0.370 32.130 32.600 -0.167 0.000 1.409 9 M HN 0.061 nan 8.290 nan 0.000 0.467 10 E N -1.152 119.124 120.200 0.127 0.000 3.582 10 E HA -0.292 4.055 4.350 -0.005 0.000 0.231 10 E C -0.372 176.412 176.600 0.306 0.000 1.450 10 E CA 0.930 57.428 56.400 0.163 0.000 2.201 10 E CB -1.116 28.675 29.700 0.152 0.000 2.094 10 E HN 0.623 nan 8.360 nan 0.000 0.494 11 W N 3.562 124.895 121.300 0.056 0.000 2.316 11 W HA 0.341 4.997 4.660 -0.006 0.000 0.339 11 W C -0.162 176.196 176.519 -0.267 0.000 1.002 11 W CA -0.279 57.059 57.345 -0.012 0.000 1.465 11 W CB -0.004 29.518 29.460 0.103 0.000 1.300 11 W HN 0.431 nan 8.180 nan 0.000 0.378 12 K N 3.529 123.704 120.400 -0.374 0.000 2.318 12 K HA 0.506 4.823 4.320 -0.005 0.000 0.265 12 K C -1.000 175.300 176.600 -0.500 0.000 1.055 12 K CA -1.204 54.673 56.287 -0.682 0.000 0.896 12 K CB 1.502 33.858 32.500 -0.241 0.000 1.479 12 K HN 0.296 nan 8.250 nan 0.000 0.449 13 R N 2.081 122.375 120.500 -0.344 0.000 2.242 13 R HA 0.206 4.543 4.340 -0.005 0.000 0.334 13 R C -2.051 174.107 176.300 -0.237 0.000 1.071 13 R CA -1.411 54.477 56.100 -0.353 0.000 0.922 13 R CB 0.425 30.390 30.300 -0.559 0.000 1.023 13 R HN 0.466 nan 8.270 nan 0.000 0.458 14 P HA 0.066 nan 4.420 nan 0.000 0.274 14 P C -0.340 176.874 177.300 -0.142 0.000 1.231 14 P CA -0.224 62.753 63.100 -0.205 0.000 0.790 14 P CB 1.526 33.175 31.700 -0.084 0.000 0.951 15 S N -0.558 115.048 115.700 -0.156 0.000 2.425 15 S HA -0.022 4.445 4.470 -0.005 0.000 0.225 15 S C 0.661 175.240 174.600 -0.034 0.000 1.024 15 S CA 0.823 58.970 58.200 -0.088 0.000 0.951 15 S CB -0.260 62.886 63.200 -0.089 0.000 0.796 15 S HN 0.609 nan 8.310 nan 0.000 0.498 16 D N 0.420 120.815 120.400 -0.008 0.000 2.344 16 D HA 0.312 4.949 4.640 -0.005 0.000 0.239 16 D C -2.266 174.084 176.300 0.084 0.000 1.064 16 D CA -2.349 51.680 54.000 0.048 0.000 0.829 16 D CB 1.866 42.719 40.800 0.088 0.000 1.129 16 D HN -0.138 nan 8.370 nan 0.000 0.506 17 P HA -0.116 nan 4.420 nan 0.000 0.219 17 P C 0.743 178.123 177.300 0.133 0.000 1.146 17 P CA 1.286 64.440 63.100 0.090 0.000 0.808 17 P CB 0.133 31.868 31.700 0.059 0.000 0.779 18 K N -2.144 118.329 120.400 0.122 0.000 2.444 18 K HA 0.043 4.360 4.320 -0.005 0.000 0.193 18 K C 1.611 178.276 176.600 0.108 0.000 1.024 18 K CA -0.089 56.271 56.287 0.121 0.000 1.077 18 K CB -0.889 31.661 32.500 0.083 0.000 0.833 18 K HN -0.024 nan 8.250 nan 0.000 0.517 19 F N 1.840 121.783 119.950 -0.013 0.000 2.087 19 F HA -0.279 4.244 4.527 -0.006 0.000 0.299 19 F C 1.293 177.012 175.800 -0.135 0.000 1.100 19 F CA 1.739 59.658 58.000 -0.135 0.000 1.226 19 F CB -0.211 38.593 39.000 -0.326 0.000 0.983 19 F HN -0.017 nan 8.300 nan 0.000 0.479 20 Y N -0.339 120.054 120.300 0.155 0.000 2.516 20 Y HA 0.007 4.554 4.550 -0.005 0.000 0.291 20 Y C 2.238 178.264 175.900 0.210 0.000 1.131 20 Y CA 0.686 58.904 58.100 0.197 0.000 1.281 20 Y CB -0.514 38.170 38.460 0.373 0.000 1.013 20 Y HN 0.099 nan 8.280 nan 0.000 0.554 21 I N -0.929 119.787 120.570 0.244 0.000 2.202 21 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 21 I C 2.133 178.301 176.117 0.084 0.000 1.091 21 I CA 1.517 62.930 61.300 0.188 0.000 1.368 21 I CB -0.617 37.477 38.000 0.156 0.000 1.058 21 I HN 0.121 nan 8.210 nan 0.000 0.410 22 T N -0.069 114.479 114.554 -0.010 0.000 2.684 22 T HA -0.273 4.074 4.350 -0.005 0.000 0.267 22 T C 1.434 176.069 174.700 -0.107 0.000 1.036 22 T CA 1.769 63.818 62.100 -0.084 0.000 1.148 22 T CB -0.533 68.247 68.868 -0.148 0.000 0.863 22 T HN 0.537 nan 8.240 nan 0.000 0.436 23 W N 2.005 123.117 121.300 -0.314 0.000 2.342 23 W HA -0.102 4.555 4.660 -0.006 0.000 0.297 23 W C 2.475 178.975 176.519 -0.032 0.000 1.213 23 W CA 1.214 58.429 57.345 -0.216 0.000 1.251 23 W CB -0.436 28.875 29.460 -0.248 0.000 1.136 23 W HN 0.240 nan 8.180 nan 0.000 0.526 24 A N -0.226 122.611 122.820 0.028 0.000 2.067 24 A HA -0.002 4.315 4.320 -0.005 0.000 0.217 24 A C 1.273 178.783 177.584 -0.123 0.000 1.156 24 A CA 1.180 53.180 52.037 -0.061 0.000 0.683 24 A CB -1.685 17.441 19.000 0.210 0.000 0.808 24 A HN 0.262 nan 8.150 nan 0.000 0.455 25 T N -2.736 111.753 114.554 -0.109 0.000 2.908 25 T HA 0.402 4.748 4.350 -0.005 0.000 0.301 25 T C 1.281 175.882 174.700 -0.166 0.000 1.019 25 T CA 0.518 62.559 62.100 -0.100 0.000 1.152 25 T CB 0.831 69.659 68.868 -0.067 0.000 0.966 25 T HN 1.726 nan 8.240 nan 0.000 0.540 26 G N 2.777 111.494 108.800 -0.140 0.000 2.253 26 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.251 26 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.251 26 G C 0.130 174.884 174.900 -0.242 0.000 0.998 26 G CA 0.313 45.316 45.100 -0.162 0.000 0.621 26 G HN 0.908 nan 8.290 nan 0.000 0.524 27 K N 0.947 121.121 120.400 -0.376 0.000 2.185 27 K HA 0.521 4.838 4.320 -0.005 0.000 0.271 27 K C -0.378 175.820 176.600 -0.670 0.000 1.013 27 K CA 0.097 56.001 56.287 -0.637 0.000 0.943 27 K CB 0.945 32.745 32.500 -1.167 0.000 0.998 27 K HN 0.084 nan 8.250 nan 0.000 0.468 28 T N 3.075 117.259 114.554 -0.616 0.000 2.770 28 T HA 0.329 4.676 4.350 -0.005 0.000 0.297 28 T C -0.718 173.671 174.700 -0.519 0.000 0.997 28 T CA -0.503 61.358 62.100 -0.397 0.000 0.949 28 T CB -0.040 68.725 68.868 -0.171 0.000 0.941 28 T HN 0.227 nan 8.240 nan 0.000 0.457 29 F N 3.901 123.790 119.950 -0.102 0.000 2.350 29 F HA 0.448 4.973 4.527 -0.004 0.000 0.365 29 F C 1.186 176.997 175.800 0.019 0.000 1.122 29 F CA -0.929 57.046 58.000 -0.043 0.000 1.139 29 F CB 0.744 39.678 39.000 -0.111 0.000 1.220 29 F HN 0.203 nan 8.300 nan 0.000 0.499 30 R N 1.657 122.261 120.500 0.174 0.000 2.720 30 R HA 0.595 4.932 4.340 -0.005 0.000 0.272 30 R C -0.911 175.459 176.300 0.117 0.000 0.991 30 R CA -1.321 54.846 56.100 0.113 0.000 1.010 30 R CB 1.796 32.135 30.300 0.065 0.000 1.141 30 R HN 0.262 nan 8.270 nan 0.000 0.494 31 V N 1.831 121.793 119.914 0.080 0.000 2.584 31 V HA 0.074 4.190 4.120 -0.005 0.000 0.303 31 V C 1.367 177.500 176.094 0.064 0.000 1.035 31 V CA 2.174 64.515 62.300 0.069 0.000 1.172 31 V CB 0.606 32.458 31.823 0.047 0.000 0.896 31 V HN 1.172 nan 8.190 nan 0.000 0.486 32 G N 3.771 112.612 108.800 0.068 0.000 2.218 32 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.216 32 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.216 32 G C -0.060 174.880 174.900 0.065 0.000 0.994 32 G CA -0.020 45.112 45.100 0.055 0.000 0.637 32 G HN 0.642 nan 8.290 nan 0.000 0.505 33 D N 0.645 121.109 120.400 0.108 0.000 2.348 33 D HA 0.584 5.220 4.640 -0.005 0.000 0.249 33 D C 0.226 176.617 176.300 0.151 0.000 1.110 33 D CA -0.007 54.077 54.000 0.140 0.000 0.967 33 D CB 1.321 42.286 40.800 0.276 0.000 1.139 33 D HN 0.415 nan 8.370 nan 0.000 0.466 34 E N 0.276 120.563 120.200 0.145 0.000 2.256 34 E HA 0.489 4.836 4.350 -0.005 0.000 0.267 34 E C -1.166 175.533 176.600 0.165 0.000 0.892 34 E CA -0.654 55.819 56.400 0.122 0.000 0.775 34 E CB 1.349 31.084 29.700 0.059 0.000 1.207 34 E HN 0.255 nan 8.360 nan 0.000 0.420 35 L N 2.878 124.153 121.223 0.086 0.000 2.322 35 L HA 0.479 4.816 4.340 -0.005 0.000 0.281 35 L C -0.317 176.488 176.870 -0.107 0.000 1.014 35 L CA -0.585 54.226 54.840 -0.047 0.000 0.815 35 L CB 1.816 43.714 42.059 -0.269 0.000 1.247 35 L HN 0.575 nan 8.230 nan 0.000 0.421 36 E N 2.715 122.793 120.200 -0.205 0.000 2.199 36 E HA 0.451 4.798 4.350 -0.005 0.000 0.265 36 E C -1.713 174.707 176.600 -0.301 0.000 0.882 36 E CA -0.644 55.684 56.400 -0.121 0.000 0.759 36 E CB 1.344 31.019 29.700 -0.042 0.000 1.148 36 E HN 0.306 nan 8.360 nan 0.000 0.412 37 F N 3.232 123.084 119.950 -0.163 0.000 2.388 37 F HA 0.322 4.846 4.527 -0.005 0.000 0.358 37 F C -0.031 175.819 175.800 0.082 0.000 1.122 37 F CA -0.763 57.141 58.000 -0.160 0.000 1.056 37 F CB 1.185 39.950 39.000 -0.391 0.000 1.155 37 F HN 0.255 nan 8.300 nan 0.000 0.461 38 D N 5.134 125.699 120.400 0.276 0.000 2.217 38 D HA 0.560 5.197 4.640 -0.005 0.000 0.243 38 D C -0.517 176.020 176.300 0.394 0.000 1.054 38 D CA 0.100 54.204 54.000 0.174 0.000 0.838 38 D CB 1.991 42.843 40.800 0.086 0.000 1.162 38 D HN 0.363 nan 8.370 nan 0.000 0.472 39 F N -1.095 118.973 119.950 0.197 0.000 2.773 39 F HA 0.643 5.167 4.527 -0.004 0.000 0.314 39 F C -1.336 174.581 175.800 0.196 0.000 1.160 39 F CA -1.566 56.582 58.000 0.246 0.000 0.920 39 F CB 0.739 39.969 39.000 0.385 0.000 1.323 39 F HN 0.249 nan 8.300 nan 0.000 0.457 40 A N 1.420 124.486 122.820 0.410 0.000 2.366 40 A HA 0.725 5.042 4.320 -0.005 0.000 0.272 40 A C 0.308 178.074 177.584 0.304 0.000 1.135 40 A CA -0.189 51.983 52.037 0.226 0.000 0.804 40 A CB -0.061 19.049 19.000 0.184 0.000 1.064 40 A HN 1.740 nan 8.150 nan 0.000 0.499 41 A N 1.768 124.676 122.820 0.147 0.000 2.584 41 A HA 0.432 4.749 4.320 -0.005 0.000 0.239 41 A C 1.729 179.415 177.584 0.170 0.000 1.043 41 A CA 0.998 53.135 52.037 0.167 0.000 0.756 41 A CB -0.773 18.266 19.000 0.064 0.000 0.963 41 A HN 2.758 nan 8.150 nan 0.000 0.511 42 G N 1.440 110.354 108.800 0.190 0.000 2.245 42 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.264 42 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.264 42 G C 0.793 175.718 174.900 0.042 0.000 0.985 42 G CA 0.912 46.071 45.100 0.098 0.000 0.625 42 G HN 0.637 nan 8.290 nan 0.000 0.536 43 M N 0.195 119.829 119.600 0.056 0.000 2.501 43 M HA 0.319 4.796 4.480 -0.005 0.000 0.261 43 M C 0.896 176.924 176.300 -0.452 0.000 1.129 43 M CA 0.977 56.182 55.300 -0.159 0.000 1.126 43 M CB -0.533 31.985 32.600 -0.137 0.000 1.359 43 M HN 0.433 nan 8.290 nan 0.000 0.471 44 H N -0.356 118.742 119.070 0.047 0.000 2.990 44 H HA 0.499 5.051 4.556 -0.006 0.000 0.336 44 H C -1.139 173.910 175.328 -0.465 0.000 1.306 44 H CA -0.935 54.992 56.048 -0.201 0.000 1.118 44 H CB 1.746 31.316 29.762 -0.320 0.000 1.856 44 H HN 0.024 nan 8.280 nan 0.000 0.538 45 D N -0.717 119.517 120.400 -0.277 0.000 2.825 45 D HA 0.483 5.120 4.640 -0.005 0.000 0.327 45 D C -1.175 175.067 176.300 -0.096 0.000 1.277 45 D CA -0.666 53.167 54.000 -0.279 0.000 0.950 45 D CB 1.174 41.994 40.800 0.032 0.000 1.438 45 D HN 0.214 nan 8.370 nan 0.000 0.526 46 V N -0.633 119.247 119.914 -0.056 0.000 2.638 46 V HA 0.811 4.927 4.120 -0.005 0.000 0.306 46 V C -0.765 175.372 176.094 0.072 0.000 1.052 46 V CA -0.635 61.590 62.300 -0.125 0.000 0.885 46 V CB 1.216 32.692 31.823 -0.578 0.000 0.999 46 V HN 1.000 nan 8.190 nan 0.000 0.424 47 A N 4.211 127.093 122.820 0.103 0.000 2.343 47 A HA 0.857 5.174 4.320 -0.005 0.000 0.308 47 A C -0.924 176.705 177.584 0.075 0.000 1.092 47 A CA -0.558 51.547 52.037 0.113 0.000 0.751 47 A CB 1.698 20.727 19.000 0.048 0.000 1.203 47 A HN 0.675 nan 8.150 nan 0.000 0.452 48 V N 3.332 123.269 119.914 0.039 0.000 2.432 48 V HA 0.558 4.675 4.120 -0.005 0.000 0.275 48 V C 0.360 176.425 176.094 -0.048 0.000 1.043 48 V CA -0.111 62.148 62.300 -0.069 0.000 0.925 48 V CB 0.747 32.546 31.823 -0.040 0.000 0.985 48 V HN 1.102 nan 8.190 nan 0.000 0.466 49 V N 1.599 121.479 119.914 -0.057 0.000 3.160 49 V HA 0.822 4.939 4.120 -0.005 0.000 0.310 49 V C 0.088 176.176 176.094 -0.011 0.000 1.181 49 V CA -0.530 61.764 62.300 -0.010 0.000 1.047 49 V CB 1.927 33.769 31.823 0.032 0.000 1.068 49 V HN 0.827 nan 8.190 nan 0.000 0.441 50 T N -1.424 113.095 114.554 -0.058 0.000 2.788 50 T HA 0.279 4.626 4.350 -0.005 0.000 0.287 50 T C 0.946 175.405 174.700 -0.401 0.000 1.007 50 T CA 0.516 62.535 62.100 -0.134 0.000 1.005 50 T CB 0.957 69.765 68.868 -0.101 0.000 1.012 50 T HN 1.072 nan 8.240 nan 0.000 0.530 51 K N 0.326 120.316 120.400 -0.683 0.000 2.032 51 K HA -0.196 4.121 4.320 -0.005 0.000 0.209 51 K C 1.600 177.980 176.600 -0.368 0.000 1.048 51 K CA 2.031 57.707 56.287 -1.019 0.000 0.927 51 K CB -0.368 31.747 32.500 -0.641 0.000 0.712 51 K HN 0.628 nan 8.250 nan 0.000 0.441 52 D N 0.310 120.588 120.400 -0.203 0.000 2.117 52 D HA -0.151 4.485 4.640 -0.005 0.000 0.197 52 D C 1.819 178.081 176.300 -0.063 0.000 0.987 52 D CA 1.462 55.405 54.000 -0.095 0.000 0.829 52 D CB -0.282 40.476 40.800 -0.069 0.000 0.961 52 D HN 0.405 nan 8.370 nan 0.000 0.460 53 A N 0.254 123.033 122.820 -0.069 0.000 2.019 53 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 53 A C 2.030 179.620 177.584 0.009 0.000 1.164 53 A CA 0.797 52.814 52.037 -0.034 0.000 0.644 53 A CB -0.826 18.154 19.000 -0.032 0.000 0.805 53 A HN 0.249 nan 8.150 nan 0.000 0.449 54 F N 1.263 121.115 119.950 -0.164 0.000 2.060 54 F HA -0.156 4.367 4.527 -0.006 0.000 0.295 54 F C 1.803 177.571 175.800 -0.054 0.000 1.120 54 F CA 2.077 60.021 58.000 -0.094 0.000 1.205 54 F CB -0.239 38.658 39.000 -0.172 0.000 0.986 54 F HN 0.213 nan 8.300 nan 0.000 0.470 55 D N 0.273 120.726 120.400 0.089 0.000 2.133 55 D HA -0.201 4.436 4.640 -0.005 0.000 0.195 55 D C 1.268 177.514 176.300 -0.089 0.000 0.997 55 D CA 1.470 55.465 54.000 -0.007 0.000 0.840 55 D CB -0.463 40.365 40.800 0.047 0.000 0.947 55 D HN 0.408 nan 8.370 nan 0.000 0.452 56 N N -0.427 118.231 118.700 -0.070 0.000 2.214 56 N HA 0.028 4.765 4.740 -0.005 0.000 0.214 56 N C -0.046 175.417 175.510 -0.078 0.000 1.132 56 N CA -0.036 52.973 53.050 -0.067 0.000 0.856 56 N CB 0.482 38.942 38.487 -0.045 0.000 1.020 56 N HN 0.036 nan 8.380 nan 0.000 0.509 57 c N 1.641 120.177 118.600 -0.107 0.000 4.235 57 c HA -0.185 4.382 4.570 -0.005 0.000 0.301 57 c C 0.765 174.817 174.090 -0.063 0.000 1.409 57 c CA 0.228 56.502 56.329 -0.093 0.000 2.024 57 c CB -2.230 40.222 42.510 -0.096 0.000 1.286 57 c HN 0.358 nan 8.230 nan 0.000 0.746 58 K N 0.793 121.162 120.400 -0.052 0.000 2.349 58 K HA 0.247 4.564 4.320 -0.005 0.000 0.289 58 K C 0.943 177.510 176.600 -0.054 0.000 1.064 58 K CA 0.397 56.654 56.287 -0.049 0.000 0.947 58 K CB 0.413 32.887 32.500 -0.044 0.000 1.007 58 K HN 0.516 nan 8.250 nan 0.000 0.478 59 K N 2.150 122.509 120.400 -0.068 0.000 2.314 59 K HA 0.014 4.331 4.320 -0.005 0.000 0.198 59 K C -0.197 176.333 176.600 -0.117 0.000 1.045 59 K CA 0.505 56.735 56.287 -0.095 0.000 0.988 59 K CB 0.220 32.657 32.500 -0.104 0.000 0.783 59 K HN 0.519 nan 8.250 nan 0.000 0.484 60 E N 1.488 121.635 120.200 -0.088 0.000 2.366 60 E HA 0.016 4.363 4.350 -0.005 0.000 0.266 60 E C -0.275 176.283 176.600 -0.070 0.000 1.051 60 E CA -0.009 56.341 56.400 -0.083 0.000 0.884 60 E CB 0.353 30.017 29.700 -0.059 0.000 1.006 60 E HN 0.145 nan 8.360 nan 0.000 0.417 61 N N 1.468 120.128 118.700 -0.066 0.000 2.725 61 N HA -0.138 4.599 4.740 -0.005 0.000 0.251 61 N C -2.061 173.425 175.510 -0.040 0.000 1.031 61 N CA -0.482 52.541 53.050 -0.044 0.000 0.720 61 N CB -0.276 38.192 38.487 -0.032 0.000 0.930 61 N HN 0.300 nan 8.380 nan 0.000 0.543 62 P HA 0.098 nan 4.420 nan 0.000 0.275 62 P C 1.371 178.667 177.300 -0.007 0.000 1.266 62 P CA -0.419 62.661 63.100 -0.032 0.000 0.793 62 P CB 0.647 32.321 31.700 -0.044 0.000 1.074 63 I N -0.990 119.579 120.570 -0.002 0.000 2.252 63 I HA -0.113 4.054 4.170 -0.005 0.000 0.245 63 I C 1.149 177.281 176.117 0.024 0.000 1.102 63 I CA 1.510 62.813 61.300 0.005 0.000 1.385 63 I CB -0.205 37.792 38.000 -0.005 0.000 1.064 63 I HN 0.288 nan 8.210 nan 0.000 0.414 64 S N -2.040 113.683 115.700 0.039 0.000 2.607 64 S HA 0.456 4.923 4.470 -0.005 0.000 0.273 64 S C -1.145 173.534 174.600 0.131 0.000 1.148 64 S CA -0.535 57.707 58.200 0.071 0.000 0.833 64 S CB 2.377 65.613 63.200 0.060 0.000 1.130 64 S HN 0.299 nan 8.310 nan 0.000 0.470 65 H N 0.724 119.796 119.070 0.003 0.000 3.042 65 H HA 0.515 5.068 4.556 -0.004 0.000 0.345 65 H C -2.053 173.281 175.328 0.011 0.000 1.052 65 H CA -0.749 55.300 56.048 0.001 0.000 1.311 65 H CB 0.778 30.542 29.762 0.003 0.000 1.810 65 H HN 0.469 nan 8.280 nan 0.000 0.505 66 M N 3.495 122.990 119.600 -0.175 0.000 2.263 66 M HA 0.179 4.656 4.480 -0.005 0.000 0.295 66 M C 0.729 176.928 176.300 -0.168 0.000 1.028 66 M CA -0.447 54.751 55.300 -0.170 0.000 0.921 66 M CB 2.009 34.589 32.600 -0.034 0.000 1.601 66 M HN 0.646 nan 8.290 nan 0.000 0.440 67 T N -3.071 111.390 114.554 -0.155 0.000 2.990 67 T HA 0.177 4.524 4.350 -0.005 0.000 0.250 67 T C 0.554 175.359 174.700 0.175 0.000 1.041 67 T CA 0.040 62.141 62.100 0.000 0.000 1.010 67 T CB 0.039 68.856 68.868 -0.086 0.000 1.003 67 T HN 0.563 nan 8.240 nan 0.000 0.499 68 T N 5.421 120.029 114.554 0.090 0.000 2.744 68 T HA 0.504 4.851 4.350 -0.005 0.000 0.291 68 T C -2.585 172.070 174.700 -0.075 0.000 0.957 68 T CA -1.117 60.998 62.100 0.024 0.000 1.002 68 T CB 1.603 70.464 68.868 -0.011 0.000 0.919 68 T HN 0.254 nan 8.240 nan 0.000 0.468 69 P HA 0.457 nan 4.420 nan 0.000 0.282 69 P C -2.672 174.451 177.300 -0.296 0.000 1.259 69 P CA -1.833 60.890 63.100 -0.628 0.000 0.826 69 P CB 0.304 31.179 31.700 -1.375 0.000 1.064 70 P HA 0.201 nan 4.420 nan 0.000 0.282 70 P C -0.675 176.583 177.300 -0.070 0.000 1.249 70 P CA -0.326 62.655 63.100 -0.200 0.000 0.806 70 P CB 0.694 32.339 31.700 -0.092 0.000 0.984 71 V N 3.476 123.424 119.914 0.056 0.000 2.364 71 V HA 0.222 4.339 4.120 -0.005 0.000 0.272 71 V C 0.583 176.770 176.094 0.154 0.000 1.036 71 V CA -0.186 62.184 62.300 0.117 0.000 0.880 71 V CB 0.441 32.346 31.823 0.137 0.000 0.991 71 V HN 0.469 nan 8.190 nan 0.000 0.460 72 K N 5.976 126.430 120.400 0.089 0.000 2.358 72 K HA 0.664 4.981 4.320 -0.005 0.000 0.260 72 K C -1.097 175.553 176.600 0.083 0.000 0.956 72 K CA -0.383 55.952 56.287 0.081 0.000 0.834 72 K CB 1.972 34.497 32.500 0.042 0.000 1.102 72 K HN 0.544 nan 8.250 nan 0.000 0.431 73 I N 4.013 124.644 120.570 0.102 0.000 2.418 73 I HA 0.282 4.449 4.170 -0.005 0.000 0.287 73 I C -0.332 175.842 176.117 0.096 0.000 1.008 73 I CA -0.871 60.492 61.300 0.105 0.000 1.104 73 I CB 1.534 39.621 38.000 0.145 0.000 1.264 73 I HN 0.407 nan 8.210 nan 0.000 0.438 74 M N 6.523 126.174 119.600 0.085 0.000 2.235 74 M HA 0.369 4.846 4.480 -0.005 0.000 0.351 74 M C -0.372 175.987 176.300 0.098 0.000 1.178 74 M CA -0.323 55.027 55.300 0.083 0.000 1.143 74 M CB 1.118 33.756 32.600 0.063 0.000 1.530 74 M HN 0.397 nan 8.290 nan 0.000 0.461 75 L N 4.342 125.629 121.223 0.107 0.000 2.270 75 L HA 0.273 4.609 4.340 -0.005 0.000 0.286 75 L C 0.844 177.765 176.870 0.085 0.000 1.059 75 L CA -0.251 54.655 54.840 0.110 0.000 0.839 75 L CB 0.183 42.328 42.059 0.143 0.000 1.221 75 L HN 0.644 nan 8.230 nan 0.000 0.431 76 N N 0.866 119.607 118.700 0.068 0.000 2.282 76 N HA 0.046 4.783 4.740 -0.005 0.000 0.185 76 N C 0.439 175.975 175.510 0.042 0.000 1.099 76 N CA 0.245 53.326 53.050 0.051 0.000 0.878 76 N CB 1.014 39.528 38.487 0.044 0.000 0.993 76 N HN 0.601 nan 8.380 nan 0.000 0.481 77 T N -1.411 113.168 114.554 0.041 0.000 2.906 77 T HA 0.447 4.794 4.350 -0.005 0.000 0.295 77 T C 0.212 174.928 174.700 0.027 0.000 1.061 77 T CA -0.788 61.330 62.100 0.030 0.000 1.000 77 T CB 2.138 71.019 68.868 0.022 0.000 1.103 77 T HN 0.033 nan 8.240 nan 0.000 0.486 78 T N -0.648 113.918 114.554 0.021 0.000 2.828 78 T HA 0.682 5.029 4.350 -0.005 0.000 0.290 78 T C 0.882 175.582 174.700 0.001 0.000 1.019 78 T CA 0.148 62.258 62.100 0.016 0.000 1.031 78 T CB 0.335 69.212 68.868 0.015 0.000 1.001 78 T HN 2.141 nan 8.240 nan 0.000 0.531 79 G N 1.278 110.072 108.800 -0.011 0.000 2.525 79 G HA2 0.137 4.094 3.960 -0.005 0.000 0.685 79 G HA3 0.137 4.094 3.960 -0.005 0.000 0.685 79 G C -3.356 171.492 174.900 -0.086 0.000 1.290 79 G CA -1.045 44.036 45.100 -0.032 0.000 0.915 79 G HN 0.799 nan 8.290 nan 0.000 0.548 80 P HA 0.326 nan 4.420 nan 0.000 0.268 80 P C -0.601 176.438 177.300 -0.434 0.000 1.204 80 P CA 0.259 63.161 63.100 -0.329 0.000 0.768 80 P CB 0.840 32.398 31.700 -0.238 0.000 0.842 81 Q N 2.256 121.655 119.800 -0.668 0.000 2.347 81 Q HA 0.428 4.765 4.340 -0.005 0.000 0.271 81 Q C -1.129 174.278 176.000 -0.988 0.000 1.064 81 Q CA -0.490 54.952 55.803 -0.601 0.000 0.800 81 Q CB 2.159 30.742 28.738 -0.259 0.000 1.304 81 Q HN 0.450 nan 8.270 nan 0.000 0.438 82 Y N 1.039 120.950 120.300 -0.649 0.000 2.425 82 Y HA 0.576 5.124 4.550 -0.003 0.000 0.344 82 Y C -0.858 174.632 175.900 -0.684 0.000 0.969 82 Y CA -0.796 56.960 58.100 -0.572 0.000 1.052 82 Y CB 1.667 39.872 38.460 -0.424 0.000 1.215 82 Y HN 0.419 nan 8.280 nan 0.000 0.451 83 Y N 3.385 123.858 120.300 0.288 0.000 2.492 83 Y HA 0.740 5.288 4.550 -0.004 0.000 0.346 83 Y C -0.242 175.899 175.900 0.402 0.000 0.997 83 Y CA -1.465 56.769 58.100 0.224 0.000 1.025 83 Y CB 2.071 40.567 38.460 0.060 0.000 1.263 83 Y HN 0.518 nan 8.280 nan 0.000 0.454 84 I N -0.860 119.973 120.570 0.439 0.000 3.074 84 I HA 0.781 4.948 4.170 -0.005 0.000 0.310 84 I C -1.304 175.040 176.117 0.379 0.000 1.153 84 I CA -1.012 60.520 61.300 0.387 0.000 0.993 84 I CB 2.197 40.303 38.000 0.176 0.000 1.237 84 I HN 0.714 nan 8.210 nan 0.000 0.443 85 C N 2.759 122.202 119.300 0.238 0.000 2.341 85 C HA 0.593 5.050 4.460 -0.005 0.000 0.338 85 C C 1.625 176.629 174.990 0.023 0.000 1.257 85 C CA 0.520 59.618 59.018 0.134 0.000 1.883 85 C CB 0.815 28.489 27.740 -0.110 0.000 2.334 85 C HN 0.983 nan 8.230 nan 0.000 0.524 86 T N 2.409 116.964 114.554 0.002 0.000 3.122 86 T HA 0.166 4.513 4.350 -0.005 0.000 0.250 86 T C 0.232 174.850 174.700 -0.136 0.000 1.067 86 T CA -0.007 62.054 62.100 -0.064 0.000 0.966 86 T CB -0.394 68.424 68.868 -0.085 0.000 1.002 86 T HN 0.511 nan 8.240 nan 0.000 0.542 87 V N 2.335 122.115 119.914 -0.224 0.000 2.555 87 V HA 0.556 4.673 4.120 -0.005 0.000 0.286 87 V C 1.798 177.508 176.094 -0.640 0.000 1.044 87 V CA 0.293 62.354 62.300 -0.398 0.000 1.026 87 V CB -0.081 31.467 31.823 -0.458 0.000 0.981 87 V HN 0.791 nan 8.190 nan 0.000 0.480 88 G N 5.182 113.747 108.800 -0.391 0.000 2.661 88 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.327 88 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.327 88 G C 0.552 175.352 174.900 -0.166 0.000 1.320 88 G CA 0.746 45.685 45.100 -0.267 0.000 0.997 88 G HN 1.056 nan 8.290 nan 0.000 0.543 89 D N -0.475 119.910 120.400 -0.025 0.000 2.328 89 D HA 0.113 4.750 4.640 -0.005 0.000 0.221 89 D C 1.454 177.823 176.300 0.115 0.000 1.072 89 D CA 1.011 55.034 54.000 0.037 0.000 0.850 89 D CB -0.872 39.957 40.800 0.049 0.000 0.922 89 D HN 0.838 nan 8.370 nan 0.000 0.516 90 H N -0.448 118.584 119.070 -0.063 0.000 2.353 90 H HA -0.152 4.401 4.556 -0.005 0.000 0.298 90 H C 2.061 177.330 175.328 -0.099 0.000 1.103 90 H CA 1.330 57.329 56.048 -0.082 0.000 1.293 90 H CB -0.118 29.587 29.762 -0.095 0.000 1.372 90 H HN 0.320 nan 8.280 nan 0.000 0.501 91 c N 1.246 119.863 118.600 0.028 0.000 2.453 91 c HA -0.090 4.477 4.570 -0.005 0.000 0.277 91 c C 2.780 176.842 174.090 -0.047 0.000 1.262 91 c CA 0.753 57.061 56.329 -0.034 0.000 1.718 91 c CB -0.796 41.682 42.510 -0.052 0.000 2.031 91 c HN 0.385 nan 8.230 nan 0.000 0.480 92 R N 0.563 121.043 120.500 -0.033 0.000 2.159 92 R HA -0.092 4.245 4.340 -0.005 0.000 0.237 92 R C 1.693 177.982 176.300 -0.018 0.000 1.131 92 R CA 1.867 57.947 56.100 -0.034 0.000 0.982 92 R CB -0.256 30.029 30.300 -0.024 0.000 0.868 92 R HN 0.696 nan 8.270 nan 0.000 0.453 93 V N -4.303 115.611 119.914 -0.001 0.000 3.444 93 V HA 0.506 4.623 4.120 -0.005 0.000 0.308 93 V C 0.903 177.009 176.094 0.020 0.000 1.371 93 V CA 0.501 62.803 62.300 0.004 0.000 1.141 93 V CB 0.368 32.190 31.823 -0.002 0.000 1.037 93 V HN 0.310 nan 8.190 nan 0.000 0.433 94 G N 0.355 109.169 108.800 0.023 0.000 2.205 94 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.180 94 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.180 94 G C 0.206 175.200 174.900 0.157 0.000 1.004 94 G CA 0.125 45.280 45.100 0.091 0.000 0.670 94 G HN 0.658 nan 8.290 nan 0.000 0.496 95 Q N 1.370 121.177 119.800 0.012 0.000 2.664 95 Q HA 0.471 4.807 4.340 -0.005 0.000 0.223 95 Q C 0.230 176.132 176.000 -0.163 0.000 1.298 95 Q CA 0.047 55.716 55.803 -0.223 0.000 0.965 95 Q CB -0.245 28.207 28.738 -0.475 0.000 1.510 95 Q HN 0.636 nan 8.270 nan 0.000 0.567 96 K N 1.702 122.176 120.400 0.124 0.000 2.597 96 K HA 0.544 4.861 4.320 -0.005 0.000 0.282 96 K C -2.004 174.978 176.600 0.636 0.000 0.975 96 K CA -1.076 55.471 56.287 0.434 0.000 0.867 96 K CB 1.083 33.662 32.500 0.131 0.000 1.465 96 K HN 0.256 nan 8.250 nan 0.000 0.417 97 L N 0.164 121.865 121.223 0.796 0.000 2.455 97 L HA 0.584 4.921 4.340 -0.005 0.000 0.264 97 L C -1.608 175.523 176.870 0.434 0.000 0.968 97 L CA -0.022 55.177 54.840 0.597 0.000 0.827 97 L CB 2.458 44.759 42.059 0.404 0.000 1.317 97 L HN 0.835 nan 8.230 nan 0.000 0.407 98 S N 5.388 121.188 115.700 0.168 0.000 2.561 98 S HA 0.872 5.339 4.470 -0.005 0.000 0.303 98 S C -0.727 173.749 174.600 -0.206 0.000 1.110 98 S CA -0.568 57.474 58.200 -0.262 0.000 1.034 98 S CB 0.588 63.569 63.200 -0.365 0.000 1.010 98 S HN 0.735 nan 8.310 nan 0.000 0.482 99 I N 1.609 121.969 120.570 -0.350 0.000 3.174 99 I HA 0.756 4.923 4.170 -0.005 0.000 0.313 99 I C -1.215 174.739 176.117 -0.272 0.000 1.155 99 I CA -1.179 59.939 61.300 -0.303 0.000 0.977 99 I CB 2.380 40.011 38.000 -0.615 0.000 1.248 99 I HN 0.570 nan 8.210 nan 0.000 0.453 100 N N 2.223 120.856 118.700 -0.113 0.000 2.461 100 N HA 0.481 5.218 4.740 -0.005 0.000 0.284 100 N C -1.545 173.977 175.510 0.020 0.000 1.049 100 N CA -0.450 52.553 53.050 -0.078 0.000 0.889 100 N CB 1.984 40.441 38.487 -0.050 0.000 1.365 100 N HN 0.585 nan 8.380 nan 0.000 0.499 101 V N 3.496 123.416 119.914 0.010 0.000 2.583 101 V HA 0.373 4.490 4.120 -0.005 0.000 0.287 101 V C 0.674 176.796 176.094 0.046 0.000 1.051 101 V CA -0.488 61.853 62.300 0.068 0.000 1.010 101 V CB 0.888 32.746 31.823 0.058 0.000 0.988 101 V HN 0.537 nan 8.190 nan 0.000 0.478 102 V N 2.143 122.091 119.914 0.057 0.000 3.166 102 V HA 0.960 5.077 4.120 -0.005 0.000 0.317 102 V C 0.675 176.789 176.094 0.033 0.000 1.136 102 V CA -0.495 61.825 62.300 0.033 0.000 1.035 102 V CB 1.297 33.132 31.823 0.021 0.000 1.110 102 V HN 0.915 nan 8.190 nan 0.000 0.450 103 G N -0.002 108.811 108.800 0.022 0.000 2.630 103 G HA2 0.492 4.449 3.960 -0.005 0.000 0.236 103 G HA3 0.492 4.449 3.960 -0.005 0.000 0.236 103 G C 0.383 175.296 174.900 0.022 0.000 1.248 103 G CA 0.104 45.217 45.100 0.021 0.000 0.844 103 G HN 1.634 nan 8.290 nan 0.000 0.588 104 A N 0.000 122.833 122.820 0.022 0.000 2.254 104 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 104 A CA 0.000 52.049 52.037 0.019 0.000 0.836 104 A CB 0.000 19.011 19.000 0.018 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486