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 2op5_1_A DATA FIRST_RESID 4 DATA SEQUENCE TDETAFLNSL FXDFTSENEL ELFLKSLDEV WSEDLYSRLS AAGLIRHVIS DATA SEQUENCE KVWNKEQHRI SXVFEYDSKE GYQKCQEIID KEFGITLKEK LKKFVFKIHN DATA SEQUENCE NRGVVVSEFI RS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.690 174.700 -0.016 0.000 1.109 4 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 4 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 5 D N 3.623 124.013 120.400 -0.015 0.000 2.339 5 D HA 0.146 4.784 4.640 -0.004 0.000 0.256 5 D C 0.285 176.586 176.300 0.002 0.000 1.214 5 D CA 0.166 54.165 54.000 -0.001 0.000 0.877 5 D CB 1.200 42.000 40.800 -0.001 0.000 1.111 5 D HN 0.564 nan 8.370 nan 0.000 0.478 6 E N 1.664 121.874 120.200 0.016 0.000 2.259 6 E HA 0.114 4.461 4.350 -0.004 0.000 0.281 6 E C -0.615 176.013 176.600 0.047 0.000 1.037 6 E CA -0.357 56.057 56.400 0.024 0.000 0.854 6 E CB 0.734 30.451 29.700 0.028 0.000 1.051 6 E HN 0.171 nan 8.360 nan 0.000 0.409 7 T N 3.679 118.261 114.554 0.047 0.000 2.794 7 T HA 0.296 4.644 4.350 -0.004 0.000 0.296 7 T C 0.568 175.329 174.700 0.101 0.000 0.949 7 T CA -0.074 62.072 62.100 0.078 0.000 1.101 7 T CB 1.460 70.359 68.868 0.052 0.000 0.905 7 T HN 0.602 nan 8.240 nan 0.000 0.516 8 A N 3.446 126.359 122.820 0.155 0.000 1.993 8 A HA 0.476 4.793 4.320 -0.004 0.000 0.207 8 A C 0.191 177.927 177.584 0.255 0.000 1.224 8 A CA 0.117 52.256 52.037 0.171 0.000 0.749 8 A CB 0.255 19.352 19.000 0.162 0.000 0.884 8 A HN 0.648 nan 8.150 nan 0.000 0.467 9 F N -0.724 119.297 119.950 0.118 0.000 2.563 9 F HA 0.722 5.246 4.527 -0.005 0.000 0.316 9 F C -0.918 175.005 175.800 0.206 0.000 1.076 9 F CA -1.297 56.774 58.000 0.118 0.000 0.921 9 F CB 1.902 40.955 39.000 0.089 0.000 1.209 9 F HN 0.114 nan 8.300 nan 0.000 0.462 10 L N 4.633 125.633 121.223 -0.371 0.000 2.466 10 L HA 0.541 4.878 4.340 -0.004 0.000 0.258 10 L C -2.052 174.651 176.870 -0.279 0.000 0.973 10 L CA -0.633 54.122 54.840 -0.141 0.000 0.826 10 L CB 2.062 44.067 42.059 -0.089 0.000 1.372 10 L HN 0.670 nan 8.230 nan 0.000 0.409 11 N N 1.557 120.269 118.700 0.020 0.000 2.399 11 N HA 0.378 5.115 4.740 -0.004 0.000 0.280 11 N C -1.690 173.900 175.510 0.133 0.000 1.008 11 N CA -0.164 52.914 53.050 0.047 0.000 0.894 11 N CB 2.097 40.668 38.487 0.141 0.000 1.273 11 N HN 0.479 nan 8.380 nan 0.000 0.486 12 S N 4.186 119.934 115.700 0.080 0.000 2.505 12 S HA 0.504 4.971 4.470 -0.004 0.000 0.280 12 S C -0.684 173.989 174.600 0.122 0.000 1.197 12 S CA -0.741 57.502 58.200 0.073 0.000 1.138 12 S CB -0.827 62.438 63.200 0.109 0.000 1.010 12 S HN 0.512 nan 8.310 nan 0.000 0.480 13 L N 2.385 123.631 121.223 0.038 0.000 2.334 13 L HA 0.952 5.289 4.340 -0.004 0.000 0.270 13 L C -0.999 175.762 176.870 -0.181 0.000 1.018 13 L CA -0.483 54.424 54.840 0.112 0.000 0.811 13 L CB 0.486 42.654 42.059 0.182 0.000 1.271 13 L HN 0.442 nan 8.230 nan 0.000 0.443 17 F N 0.275 120.327 119.950 0.171 0.000 2.440 17 F HA 0.342 4.866 4.527 -0.005 0.000 0.328 17 F C 2.200 178.124 175.800 0.207 0.000 1.070 17 F CA -0.690 57.418 58.000 0.180 0.000 1.011 17 F CB 1.420 40.488 39.000 0.114 0.000 1.226 17 F HN 0.252 nan 8.300 nan 0.000 0.491 18 T N -2.944 111.807 114.554 0.328 0.000 3.113 18 T HA 0.163 4.511 4.350 -0.004 0.000 0.256 18 T C 0.246 175.012 174.700 0.111 0.000 1.131 18 T CA 0.574 62.808 62.100 0.224 0.000 1.074 18 T CB -0.486 68.477 68.868 0.158 0.000 0.944 18 T HN 0.541 nan 8.240 nan 0.000 0.516 19 S N -0.908 114.754 115.700 -0.064 0.000 2.565 19 S HA 0.520 4.987 4.470 -0.004 0.000 0.269 19 S C 0.260 174.462 174.600 -0.664 0.000 1.153 19 S CA -0.721 57.225 58.200 -0.422 0.000 0.835 19 S CB 2.027 65.145 63.200 -0.136 0.000 1.122 19 S HN -0.015 nan 8.310 nan 0.000 0.462 20 E N 1.654 121.384 120.200 -0.784 0.000 2.072 20 E HA -0.074 4.273 4.350 -0.004 0.000 0.191 20 E C 1.422 177.933 176.600 -0.148 0.000 0.985 20 E CA 1.862 58.072 56.400 -0.316 0.000 0.801 20 E CB -0.314 29.359 29.700 -0.045 0.000 0.750 20 E HN 0.626 nan 8.360 nan 0.000 0.452 21 N N 0.614 119.246 118.700 -0.114 0.000 2.149 21 N HA -0.192 4.546 4.740 -0.004 0.000 0.188 21 N C 1.629 177.110 175.510 -0.048 0.000 1.019 21 N CA 1.366 54.382 53.050 -0.057 0.000 0.857 21 N CB -0.288 38.178 38.487 -0.035 0.000 0.997 21 N HN 0.383 nan 8.380 nan 0.000 0.426 22 E N 0.524 120.694 120.200 -0.049 0.000 2.072 22 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 22 E C 2.071 178.543 176.600 -0.213 0.000 0.985 22 E CA 0.444 56.858 56.400 0.024 0.000 0.801 22 E CB -0.096 29.708 29.700 0.173 0.000 0.750 22 E HN 0.295 nan 8.360 nan 0.000 0.452 23 L N 1.007 121.960 121.223 -0.450 0.000 2.012 23 L HA -0.213 4.124 4.340 -0.004 0.000 0.210 23 L C 2.103 178.786 176.870 -0.311 0.000 1.073 23 L CA 1.605 56.002 54.840 -0.738 0.000 0.748 23 L CB -0.184 41.692 42.059 -0.305 0.000 0.891 23 L HN 0.115 nan 8.230 nan 0.000 0.431 24 E N -0.045 120.074 120.200 -0.135 0.000 2.150 24 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 24 E C 2.108 178.702 176.600 -0.011 0.000 0.985 24 E CA 1.246 57.616 56.400 -0.050 0.000 0.814 24 E CB -0.395 29.291 29.700 -0.024 0.000 0.752 24 E HN 0.456 nan 8.360 nan 0.000 0.466 25 L N 0.127 121.368 121.223 0.029 0.000 2.072 25 L HA -0.065 4.273 4.340 -0.004 0.000 0.205 25 L C 2.202 179.165 176.870 0.156 0.000 1.079 25 L CA 1.265 56.175 54.840 0.117 0.000 0.752 25 L CB -0.586 41.584 42.059 0.184 0.000 0.906 25 L HN -0.003 nan 8.230 nan 0.000 0.436 26 F N -0.472 119.446 119.950 -0.053 0.000 2.102 26 F HA -0.226 4.299 4.527 -0.003 0.000 0.298 26 F C 2.129 177.808 175.800 -0.201 0.000 1.105 26 F CA 1.750 59.551 58.000 -0.331 0.000 1.239 26 F CB -0.172 38.388 39.000 -0.735 0.000 0.991 26 F HN 0.015 nan 8.300 nan 0.000 0.474 27 L N 0.209 121.459 121.223 0.045 0.000 2.012 27 L HA -0.276 4.061 4.340 -0.004 0.000 0.210 27 L C 2.294 179.144 176.870 -0.034 0.000 1.073 27 L CA 1.713 56.568 54.840 0.024 0.000 0.748 27 L CB -0.702 41.370 42.059 0.021 0.000 0.891 27 L HN 0.085 nan 8.230 nan 0.000 0.431 28 K N -0.575 119.809 120.400 -0.027 0.000 2.515 28 K HA -0.043 4.275 4.320 -0.004 0.000 0.196 28 K C 1.503 178.076 176.600 -0.044 0.000 1.038 28 K CA 0.729 57.004 56.287 -0.021 0.000 0.967 28 K CB 0.085 32.585 32.500 -0.000 0.000 0.780 28 K HN 0.209 nan 8.250 nan 0.000 0.483 29 S N 0.434 116.067 115.700 -0.112 0.000 2.554 29 S HA 0.179 4.647 4.470 -0.004 0.000 0.226 29 S C 1.325 175.794 174.600 -0.218 0.000 0.980 29 S CA -0.230 57.880 58.200 -0.151 0.000 0.939 29 S CB 0.257 63.355 63.200 -0.171 0.000 0.832 29 S HN 0.173 nan 8.310 nan 0.000 0.486 30 L N 1.624 122.746 121.223 -0.169 0.000 2.217 30 L HA -0.031 4.307 4.340 -0.004 0.000 0.211 30 L C 2.748 179.639 176.870 0.035 0.000 1.107 30 L CA 1.551 56.356 54.840 -0.059 0.000 0.783 30 L CB -0.946 41.185 42.059 0.119 0.000 0.919 30 L HN 0.465 nan 8.230 nan 0.000 0.442 31 D N -0.017 120.399 120.400 0.027 0.000 2.264 31 D HA -0.184 4.453 4.640 -0.004 0.000 0.208 31 D C 1.872 178.177 176.300 0.009 0.000 0.966 31 D CA 1.228 55.259 54.000 0.050 0.000 0.864 31 D CB -0.316 40.507 40.800 0.039 0.000 0.933 31 D HN 0.552 nan 8.370 nan 0.000 0.499 32 E N -0.492 119.684 120.200 -0.040 0.000 2.150 32 E HA -0.017 4.330 4.350 -0.004 0.000 0.193 32 E C 2.300 178.868 176.600 -0.053 0.000 0.985 32 E CA 0.894 57.269 56.400 -0.041 0.000 0.814 32 E CB 0.377 30.041 29.700 -0.060 0.000 0.752 32 E HN 0.515 nan 8.360 nan 0.000 0.466 33 V N -0.321 119.475 119.914 -0.197 0.000 2.391 33 V HA -0.083 4.034 4.120 -0.004 0.000 0.237 33 V C 0.529 176.390 176.094 -0.388 0.000 1.046 33 V CA 0.771 62.813 62.300 -0.429 0.000 1.053 33 V CB -0.269 30.947 31.823 -1.012 0.000 0.704 33 V HN 0.304 nan 8.190 nan 0.000 0.475 34 W N 2.587 123.865 121.300 -0.037 0.000 1.664 34 W HA 0.465 5.123 4.660 -0.002 0.000 0.428 34 W C 0.833 177.222 176.519 -0.218 0.000 0.726 34 W CA -0.327 56.878 57.345 -0.233 0.000 1.774 34 W CB -0.217 29.156 29.460 -0.146 0.000 1.801 34 W HN 0.154 nan 8.180 nan 0.000 0.243 35 S N -0.402 115.282 115.700 -0.027 0.000 2.617 35 S HA 0.163 4.630 4.470 -0.004 0.000 0.269 35 S C 1.174 175.825 174.600 0.085 0.000 1.292 35 S CA -0.660 57.562 58.200 0.036 0.000 1.010 35 S CB 1.574 64.779 63.200 0.009 0.000 0.944 35 S HN 0.387 nan 8.310 nan 0.000 0.536 36 E N 0.879 121.186 120.200 0.179 0.000 2.204 36 E HA -0.128 4.219 4.350 -0.004 0.000 0.194 36 E C 1.301 178.010 176.600 0.181 0.000 0.989 36 E CA 1.036 57.592 56.400 0.261 0.000 0.824 36 E CB -0.480 29.327 29.700 0.179 0.000 0.756 36 E HN 0.859 nan 8.360 nan 0.000 0.477 37 D N 0.948 121.406 120.400 0.096 0.000 2.084 37 D HA -0.156 4.481 4.640 -0.004 0.000 0.194 37 D C 1.986 178.321 176.300 0.058 0.000 0.990 37 D CA 0.639 54.673 54.000 0.057 0.000 0.826 37 D CB -0.108 40.700 40.800 0.012 0.000 0.971 37 D HN 0.120 nan 8.370 nan 0.000 0.453 38 L N -0.320 120.918 121.223 0.024 0.000 2.017 38 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 38 L C 2.083 179.036 176.870 0.138 0.000 1.073 38 L CA 1.666 56.516 54.840 0.016 0.000 0.745 38 L CB -1.164 40.862 42.059 -0.055 0.000 0.894 38 L HN 0.089 nan 8.230 nan 0.000 0.432 39 Y N -0.524 119.891 120.300 0.191 0.000 2.207 39 Y HA -0.245 4.303 4.550 -0.004 0.000 0.287 39 Y C 3.117 179.087 175.900 0.116 0.000 1.156 39 Y CA 1.494 59.702 58.100 0.179 0.000 1.182 39 Y CB -1.232 37.326 38.460 0.164 0.000 0.979 39 Y HN 0.337 nan 8.280 nan 0.000 0.521 40 S N -0.224 115.628 115.700 0.252 0.000 2.359 40 S HA -0.207 4.260 4.470 -0.004 0.000 0.224 40 S C 2.203 176.878 174.600 0.125 0.000 1.035 40 S CA 1.494 59.785 58.200 0.151 0.000 1.018 40 S CB -0.091 63.172 63.200 0.105 0.000 0.876 40 S HN 0.448 nan 8.310 nan 0.000 0.448 41 R N 0.093 120.662 120.500 0.115 0.000 2.090 41 R HA 0.143 4.481 4.340 -0.004 0.000 0.228 41 R C 2.335 178.704 176.300 0.115 0.000 1.110 41 R CA 1.120 57.272 56.100 0.087 0.000 0.973 41 R CB -0.326 30.004 30.300 0.050 0.000 0.869 41 R HN 0.400 nan 8.270 nan 0.000 0.440 42 L N 0.465 121.790 121.223 0.170 0.000 2.109 42 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 42 L C 2.658 179.650 176.870 0.203 0.000 1.086 42 L CA 1.354 56.322 54.840 0.212 0.000 0.760 42 L CB -0.525 41.719 42.059 0.309 0.000 0.910 42 L HN 0.276 nan 8.230 nan 0.000 0.437 43 S N 0.377 116.189 115.700 0.187 0.000 2.382 43 S HA -0.158 4.310 4.470 -0.004 0.000 0.228 43 S C 2.141 176.805 174.600 0.107 0.000 1.027 43 S CA 0.884 59.165 58.200 0.135 0.000 0.991 43 S CB -0.327 62.932 63.200 0.100 0.000 0.823 43 S HN 0.329 nan 8.310 nan 0.000 0.469 44 A N 1.455 124.333 122.820 0.096 0.000 2.015 44 A HA 0.460 4.777 4.320 -0.004 0.000 0.219 44 A C 2.334 179.964 177.584 0.077 0.000 1.163 44 A CA 1.355 53.436 52.037 0.073 0.000 0.646 44 A CB -1.106 17.930 19.000 0.059 0.000 0.806 44 A HN 0.952 nan 8.150 nan 0.000 0.448 45 A N -2.160 120.718 122.820 0.097 0.000 2.208 45 A HA 0.434 4.751 4.320 -0.004 0.000 0.209 45 A C 1.607 179.268 177.584 0.129 0.000 1.161 45 A CA 1.309 53.403 52.037 0.094 0.000 0.782 45 A CB -0.460 18.591 19.000 0.086 0.000 0.816 45 A HN 1.657 nan 8.150 nan 0.000 0.477 46 G N -1.888 107.010 108.800 0.164 0.000 2.318 46 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.172 46 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.172 46 G C -0.034 175.048 174.900 0.302 0.000 1.002 46 G CA -0.075 45.155 45.100 0.216 0.000 0.697 46 G HN 0.634 nan 8.290 nan 0.000 0.483 47 L N 2.161 123.553 121.223 0.281 0.000 2.410 47 L HA 0.620 4.958 4.340 -0.004 0.000 0.273 47 L C 1.384 178.286 176.870 0.053 0.000 1.144 47 L CA 0.163 55.089 54.840 0.143 0.000 0.863 47 L CB 0.409 42.574 42.059 0.176 0.000 1.140 47 L HN 0.200 nan 8.230 nan 0.000 0.463 48 I N 3.432 123.986 120.570 -0.025 0.000 2.810 48 I HA 0.192 4.360 4.170 -0.004 0.000 0.262 48 I C 0.890 176.957 176.117 -0.084 0.000 1.131 48 I CA 0.102 61.383 61.300 -0.031 0.000 1.453 48 I CB 0.066 38.057 38.000 -0.015 0.000 1.161 48 I HN 0.585 nan 8.210 nan 0.000 0.444 49 R N 0.156 120.579 120.500 -0.128 0.000 2.643 49 R HA 0.362 4.699 4.340 -0.004 0.000 0.269 49 R C -1.471 174.728 176.300 -0.169 0.000 1.037 49 R CA -0.538 55.469 56.100 -0.156 0.000 0.894 49 R CB 1.847 32.066 30.300 -0.135 0.000 1.238 49 R HN 0.095 nan 8.270 nan 0.000 0.459 50 H N 3.145 121.991 119.070 -0.372 0.000 3.096 50 H HA 0.395 4.948 4.556 -0.005 0.000 0.335 50 H C -1.791 173.255 175.328 -0.470 0.000 0.990 50 H CA -0.623 55.109 56.048 -0.526 0.000 1.393 50 H CB 1.641 31.078 29.762 -0.541 0.000 1.742 50 H HN 0.255 nan 8.280 nan 0.000 0.501 51 V N 7.260 126.837 119.914 -0.562 0.000 2.487 51 V HA 0.392 4.509 4.120 -0.004 0.000 0.298 51 V C 0.094 175.854 176.094 -0.557 0.000 1.028 51 V CA -0.644 61.362 62.300 -0.490 0.000 0.860 51 V CB 1.756 33.406 31.823 -0.289 0.000 0.991 51 V HN 0.573 nan 8.190 nan 0.000 0.427 52 I N 3.444 123.718 120.570 -0.494 0.000 2.433 52 I HA 0.674 4.841 4.170 -0.004 0.000 0.292 52 I C -0.032 175.957 176.117 -0.214 0.000 1.001 52 I CA -0.158 60.920 61.300 -0.371 0.000 1.119 52 I CB 2.050 39.843 38.000 -0.346 0.000 1.289 52 I HN 0.689 nan 8.210 nan 0.000 0.438 53 S N 5.688 121.294 115.700 -0.156 0.000 2.549 53 S HA 0.465 4.932 4.470 -0.004 0.000 0.280 53 S C -1.043 173.538 174.600 -0.031 0.000 1.109 53 S CA -0.824 57.323 58.200 -0.089 0.000 0.905 53 S CB 1.913 65.061 63.200 -0.086 0.000 1.081 53 S HN 0.624 nan 8.310 nan 0.000 0.477 54 K N 3.507 123.905 120.400 -0.003 0.000 2.263 54 K HA 0.527 4.845 4.320 -0.004 0.000 0.272 54 K C -1.049 175.581 176.600 0.050 0.000 1.033 54 K CA -0.617 55.689 56.287 0.032 0.000 0.884 54 K CB 0.896 33.411 32.500 0.025 0.000 1.107 54 K HN 0.550 nan 8.250 nan 0.000 0.460 55 V N 3.944 123.910 119.914 0.086 0.000 2.555 55 V HA 0.132 4.249 4.120 -0.004 0.000 0.286 55 V C 0.459 176.592 176.094 0.065 0.000 1.044 55 V CA -0.144 62.213 62.300 0.096 0.000 1.026 55 V CB 0.622 32.540 31.823 0.160 0.000 0.981 55 V HN 0.805 nan 8.190 nan 0.000 0.480 56 W N 4.982 126.308 121.300 0.043 0.000 2.360 56 W HA 0.652 5.309 4.660 -0.004 0.000 0.344 56 W C 0.010 176.536 176.519 0.013 0.000 1.025 56 W CA -0.865 56.496 57.345 0.026 0.000 1.480 56 W CB -0.105 29.366 29.460 0.018 0.000 1.350 56 W HN 0.739 nan 8.180 nan 0.000 0.382 57 N N 2.755 121.457 118.700 0.003 0.000 2.572 57 N HA 0.286 5.023 4.740 -0.004 0.000 0.287 57 N C 1.002 176.486 175.510 -0.044 0.000 1.136 57 N CA 0.354 53.392 53.050 -0.020 0.000 0.900 57 N CB 1.576 40.049 38.487 -0.023 0.000 1.484 57 N HN 0.523 nan 8.380 nan 0.000 0.526 58 K N 2.202 122.578 120.400 -0.042 0.000 2.209 58 K HA -0.065 4.252 4.320 -0.004 0.000 0.204 58 K C 1.296 177.842 176.600 -0.089 0.000 1.048 58 K CA 1.655 57.910 56.287 -0.052 0.000 0.940 58 K CB -0.473 nan 32.500 nan 0.000 0.729 58 K HN 0.790 nan 8.250 nan 0.000 0.451 59 E N -0.296 119.853 120.200 -0.085 0.000 2.299 59 E HA -0.010 4.338 4.350 -0.004 0.000 0.193 59 E C 0.338 176.855 176.600 -0.138 0.000 0.998 59 E CA 0.251 56.596 56.400 -0.090 0.000 0.851 59 E CB 0.298 29.962 29.700 -0.059 0.000 0.795 59 E HN 0.519 nan 8.360 nan 0.000 0.492 60 Q N -0.240 119.459 119.800 -0.168 0.000 2.496 60 Q HA 0.309 4.647 4.340 -0.004 0.000 0.286 60 Q C -0.491 175.339 176.000 -0.283 0.000 1.103 60 Q CA -0.522 55.182 55.803 -0.165 0.000 0.813 60 Q CB 1.442 30.157 28.738 -0.038 0.000 1.444 60 Q HN 0.229 nan 8.270 nan 0.000 0.443 61 H N 0.824 119.971 119.070 0.128 0.000 2.539 61 H HA 0.368 4.921 4.556 -0.004 0.000 0.247 61 H C -0.461 175.013 175.328 0.243 0.000 1.363 61 H CA -0.178 55.973 56.048 0.170 0.000 1.371 61 H CB 1.092 30.977 29.762 0.206 0.000 1.438 61 H HN 0.300 nan 8.280 nan 0.000 0.523 62 R N 2.589 123.241 120.500 0.252 0.000 2.589 62 R HA 0.449 4.786 4.340 -0.004 0.000 0.293 62 R C -0.942 175.493 176.300 0.225 0.000 0.963 62 R CA -0.680 55.566 56.100 0.243 0.000 0.905 62 R CB 1.025 31.438 30.300 0.189 0.000 1.144 62 R HN 0.236 nan 8.270 nan 0.000 0.459 63 I N 3.022 123.720 120.570 0.215 0.000 2.474 63 I HA 0.277 4.445 4.170 -0.004 0.000 0.294 63 I C 0.254 176.384 176.117 0.021 0.000 1.005 63 I CA -0.322 61.047 61.300 0.114 0.000 1.113 63 I CB 1.659 39.718 38.000 0.097 0.000 1.289 63 I HN 0.809 nan 8.210 nan 0.000 0.436 67 F N 2.324 122.237 119.950 -0.063 0.000 2.458 67 F HA 0.679 5.203 4.527 -0.005 0.000 0.336 67 F C 0.602 176.224 175.800 -0.296 0.000 1.114 67 F CA -0.440 57.435 58.000 -0.207 0.000 0.987 67 F CB 1.881 40.776 39.000 -0.175 0.000 1.130 67 F HN 0.427 nan 8.300 nan 0.000 0.458 68 E N 3.031 123.071 120.200 -0.266 0.000 2.210 68 E HA 0.445 4.792 4.350 -0.004 0.000 0.266 68 E C -1.615 174.794 176.600 -0.319 0.000 0.883 68 E CA -0.864 55.424 56.400 -0.187 0.000 0.761 68 E CB 2.170 31.820 29.700 -0.084 0.000 1.156 68 E HN 0.477 nan 8.360 nan 0.000 0.412 69 Y N 0.587 121.006 120.300 0.198 0.000 2.536 69 Y HA 0.104 4.651 4.550 -0.005 0.000 0.347 69 Y C 1.050 177.048 175.900 0.163 0.000 1.000 69 Y CA -1.011 57.212 58.100 0.205 0.000 1.051 69 Y CB 1.118 39.754 38.460 0.294 0.000 1.259 69 Y HN 0.550 nan 8.280 nan 0.000 0.468 70 D N -0.656 119.912 120.400 0.280 0.000 2.264 70 D HA -0.029 4.608 4.640 -0.004 0.000 0.208 70 D C 0.082 176.488 176.300 0.176 0.000 0.966 70 D CA 1.233 55.340 54.000 0.179 0.000 0.864 70 D CB 0.063 40.939 40.800 0.127 0.000 0.933 70 D HN 0.369 nan 8.370 nan 0.000 0.499 71 S N -2.763 113.065 115.700 0.214 0.000 2.595 71 S HA 0.281 4.749 4.470 -0.004 0.000 0.270 71 S C 0.161 174.768 174.600 0.013 0.000 1.145 71 S CA -0.862 57.408 58.200 0.117 0.000 0.825 71 S CB 1.600 64.829 63.200 0.049 0.000 1.107 71 S HN -0.034 nan 8.310 nan 0.000 0.461 72 K N 0.097 120.362 120.400 -0.225 0.000 2.217 72 K HA -0.026 4.291 4.320 -0.004 0.000 0.202 72 K C 1.665 178.053 176.600 -0.353 0.000 1.051 72 K CA 1.512 57.373 56.287 -0.710 0.000 0.952 72 K CB -0.185 31.774 32.500 -0.902 0.000 0.736 72 K HN 0.602 nan 8.250 nan 0.000 0.453 73 E N -0.028 120.062 120.200 -0.183 0.000 2.106 73 E HA -0.074 4.273 4.350 -0.004 0.000 0.192 73 E C 1.738 178.279 176.600 -0.098 0.000 0.984 73 E CA 1.544 57.873 56.400 -0.118 0.000 0.806 73 E CB -0.461 29.198 29.700 -0.067 0.000 0.750 73 E HN 0.403 nan 8.360 nan 0.000 0.458 74 G N -0.399 108.372 108.800 -0.049 0.000 2.418 74 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.217 74 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.217 74 G C 1.579 176.412 174.900 -0.112 0.000 1.158 74 G CA 1.002 46.110 45.100 0.013 0.000 0.771 74 G HN 0.440 nan 8.290 nan 0.000 0.545 75 Y N 1.467 121.455 120.300 -0.519 0.000 2.128 75 Y HA -0.202 4.346 4.550 -0.003 0.000 0.284 75 Y C 3.122 178.751 175.900 -0.451 0.000 1.154 75 Y CA 2.520 60.034 58.100 -0.976 0.000 1.149 75 Y CB -0.531 37.359 38.460 -0.950 0.000 0.976 75 Y HN 0.249 nan 8.280 nan 0.000 0.505 76 Q N 0.343 119.872 119.800 -0.451 0.000 2.119 76 Q HA -0.135 4.202 4.340 -0.004 0.000 0.201 76 Q C 2.253 178.087 176.000 -0.276 0.000 0.972 76 Q CA 1.829 57.387 55.803 -0.408 0.000 0.847 76 Q CB -0.296 28.323 28.738 -0.199 0.000 0.903 76 Q HN 0.658 nan 8.270 nan 0.000 0.433 77 K N -0.357 119.936 120.400 -0.180 0.000 2.097 77 K HA -0.055 4.262 4.320 -0.004 0.000 0.205 77 K C 2.337 178.883 176.600 -0.090 0.000 1.050 77 K CA 1.388 57.614 56.287 -0.101 0.000 0.938 77 K CB -0.297 32.176 32.500 -0.046 0.000 0.718 77 K HN 0.323 nan 8.250 nan 0.000 0.442 78 C N 1.209 120.448 119.300 -0.102 0.000 2.432 78 C HA -0.035 4.423 4.460 -0.004 0.000 0.280 78 C C 2.587 177.526 174.990 -0.084 0.000 1.353 78 C CA 0.430 59.441 59.018 -0.012 0.000 1.766 78 C CB -0.512 27.326 27.740 0.163 0.000 1.924 78 C HN 0.453 nan 8.230 nan 0.000 0.509 79 Q N 0.582 120.223 119.800 -0.264 0.000 2.172 79 Q HA -0.130 4.208 4.340 -0.004 0.000 0.200 79 Q C 2.001 177.925 176.000 -0.126 0.000 0.964 79 Q CA 1.330 56.985 55.803 -0.247 0.000 0.855 79 Q CB -0.339 28.146 28.738 -0.421 0.000 0.918 79 Q HN 0.679 nan 8.270 nan 0.000 0.444 80 E N 0.682 120.811 120.200 -0.118 0.000 2.072 80 E HA -0.050 4.298 4.350 -0.004 0.000 0.190 80 E C 1.919 178.492 176.600 -0.046 0.000 0.982 80 E CA 0.651 57.007 56.400 -0.073 0.000 0.803 80 E CB -0.141 29.516 29.700 -0.071 0.000 0.755 80 E HN 0.282 nan 8.360 nan 0.000 0.453 81 I N 0.196 120.745 120.570 -0.035 0.000 2.179 81 I HA -0.275 3.893 4.170 -0.004 0.000 0.242 81 I C 2.181 178.281 176.117 -0.029 0.000 1.088 81 I CA 1.052 62.338 61.300 -0.024 0.000 1.357 81 I CB -0.270 37.735 38.000 0.007 0.000 1.051 81 I HN 0.158 nan 8.210 nan 0.000 0.409 82 I N 0.700 121.282 120.570 0.021 0.000 2.264 82 I HA -0.339 3.829 4.170 -0.004 0.000 0.248 82 I C 2.162 178.335 176.117 0.093 0.000 1.111 82 I CA 1.677 63.031 61.300 0.089 0.000 1.382 82 I CB -0.393 37.692 38.000 0.142 0.000 1.060 82 I HN 0.280 nan 8.210 nan 0.000 0.418 83 D N 0.606 121.025 120.400 0.033 0.000 2.117 83 D HA -0.151 4.487 4.640 -0.004 0.000 0.198 83 D C 2.213 178.512 176.300 -0.002 0.000 0.982 83 D CA 1.052 55.068 54.000 0.028 0.000 0.828 83 D CB 0.214 41.012 40.800 -0.003 0.000 0.967 83 D HN -0.054 nan 8.370 nan 0.000 0.464 84 K N -0.489 119.885 120.400 -0.044 0.000 2.366 84 K HA 0.024 4.342 4.320 -0.004 0.000 0.198 84 K C 1.823 178.333 176.600 -0.150 0.000 1.044 84 K CA 0.871 57.113 56.287 -0.074 0.000 0.973 84 K CB -0.084 32.375 32.500 -0.068 0.000 0.767 84 K HN 0.307 nan 8.250 nan 0.000 0.475 85 E N -0.558 119.491 120.200 -0.251 0.000 2.112 85 E HA 0.088 4.436 4.350 -0.004 0.000 0.190 85 E C -0.194 175.949 176.600 -0.761 0.000 0.979 85 E CA 0.936 56.980 56.400 -0.593 0.000 0.814 85 E CB 0.112 29.263 29.700 -0.915 0.000 0.762 85 E HN 0.379 nan 8.360 nan 0.000 0.460 86 F N -1.544 118.356 119.950 -0.082 0.000 2.579 86 F HA 0.727 5.253 4.527 -0.002 0.000 0.324 86 F C 0.861 176.632 175.800 -0.049 0.000 1.058 86 F CA -0.411 57.543 58.000 -0.077 0.000 0.944 86 F CB 2.013 40.953 39.000 -0.101 0.000 1.245 86 F HN -0.040 nan 8.300 nan 0.000 0.477 87 G N 0.218 109.111 108.800 0.156 0.000 3.187 87 G HA2 0.283 4.240 3.960 -0.004 0.000 0.175 87 G HA3 0.283 4.240 3.960 -0.004 0.000 0.175 87 G C 0.023 174.965 174.900 0.071 0.000 1.112 87 G CA -0.416 44.731 45.100 0.079 0.000 0.821 87 G HN 0.520 nan 8.290 nan 0.000 0.636 88 I N 1.007 121.604 120.570 0.045 0.000 2.454 88 I HA -0.016 4.152 4.170 -0.004 0.000 0.254 88 I C 2.642 178.784 176.117 0.042 0.000 1.156 88 I CA 2.093 63.416 61.300 0.038 0.000 1.433 88 I CB -0.252 37.763 38.000 0.025 0.000 1.082 88 I HN 0.378 nan 8.210 nan 0.000 0.432 89 T N 0.482 115.065 114.554 0.049 0.000 2.737 89 T HA -0.139 4.208 4.350 -0.004 0.000 0.265 89 T C 1.768 176.500 174.700 0.053 0.000 1.038 89 T CA 1.721 63.850 62.100 0.048 0.000 1.144 89 T CB -0.335 68.562 68.868 0.047 0.000 0.866 89 T HN 0.315 nan 8.240 nan 0.000 0.434 90 L N 1.731 122.993 121.223 0.064 0.000 2.027 90 L HA 0.000 4.338 4.340 -0.004 0.000 0.206 90 L C 2.584 179.474 176.870 0.033 0.000 1.074 90 L CA 1.995 56.844 54.840 0.015 0.000 0.745 90 L CB -0.986 41.035 42.059 -0.062 0.000 0.898 90 L HN 0.063 nan 8.230 nan 0.000 0.433 91 K N -0.268 120.159 120.400 0.045 0.000 2.077 91 K HA -0.253 4.064 4.320 -0.004 0.000 0.213 91 K C 2.003 178.641 176.600 0.063 0.000 1.051 91 K CA 2.216 58.532 56.287 0.050 0.000 0.929 91 K CB -0.720 31.805 32.500 0.042 0.000 0.715 91 K HN 0.725 nan 8.250 nan 0.000 0.451 92 E N -0.369 119.865 120.200 0.056 0.000 2.208 92 E HA -0.058 4.289 4.350 -0.004 0.000 0.193 92 E C 2.349 178.998 176.600 0.080 0.000 0.988 92 E CA 1.026 57.459 56.400 0.056 0.000 0.828 92 E CB -0.054 29.668 29.700 0.037 0.000 0.763 92 E HN 0.498 nan 8.360 nan 0.000 0.478 93 K N 0.676 121.137 120.400 0.100 0.000 2.097 93 K HA -0.062 4.256 4.320 -0.004 0.000 0.206 93 K C 2.101 178.893 176.600 0.320 0.000 1.049 93 K CA 0.784 57.167 56.287 0.160 0.000 0.933 93 K CB -0.056 32.530 32.500 0.144 0.000 0.717 93 K HN 0.089 nan 8.250 nan 0.000 0.442 94 L N 0.778 122.187 121.223 0.309 0.000 2.456 94 L HA -0.104 4.233 4.340 -0.004 0.000 0.224 94 L C 2.214 179.295 176.870 0.352 0.000 1.148 94 L CA 0.787 55.900 54.840 0.456 0.000 0.825 94 L CB -0.181 42.051 42.059 0.288 0.000 0.937 94 L HN 0.104 nan 8.230 nan 0.000 0.450 95 K N 0.884 121.399 120.400 0.192 0.000 2.365 95 K HA -0.079 4.239 4.320 -0.004 0.000 0.197 95 K C 2.303 178.941 176.600 0.064 0.000 1.042 95 K CA 0.862 57.207 56.287 0.096 0.000 0.987 95 K CB 0.147 32.679 32.500 0.053 0.000 0.779 95 K HN 0.203 nan 8.250 nan 0.000 0.484 96 K N 0.249 120.672 120.400 0.038 0.000 2.365 96 K HA 0.054 4.371 4.320 -0.004 0.000 0.197 96 K C 0.288 176.750 176.600 -0.229 0.000 1.042 96 K CA 0.789 56.982 56.287 -0.158 0.000 0.987 96 K CB -0.343 31.954 32.500 -0.339 0.000 0.779 96 K HN 0.046 nan 8.250 nan 0.000 0.484 97 F N -1.040 119.039 119.950 0.214 0.000 2.497 97 F HA 0.623 5.147 4.527 -0.005 0.000 0.331 97 F C 0.064 175.980 175.800 0.193 0.000 1.060 97 F CA -1.478 56.728 58.000 0.344 0.000 0.989 97 F CB 2.399 41.812 39.000 0.688 0.000 1.245 97 F HN -0.225 nan 8.300 nan 0.000 0.486 98 V N 2.643 122.831 119.914 0.457 0.000 2.612 98 V HA 0.629 4.746 4.120 -0.004 0.000 0.301 98 V C -1.167 175.021 176.094 0.158 0.000 1.059 98 V CA -0.765 61.610 62.300 0.124 0.000 0.886 98 V CB 1.472 33.352 31.823 0.094 0.000 1.007 98 V HN 0.666 nan 8.190 nan 0.000 0.426 99 F N 1.943 121.826 119.950 -0.112 0.000 2.793 99 F HA 0.675 5.199 4.527 -0.005 0.000 0.316 99 F C -1.351 174.309 175.800 -0.233 0.000 1.147 99 F CA -1.180 56.631 58.000 -0.316 0.000 0.930 99 F CB 1.691 40.206 39.000 -0.809 0.000 1.277 99 F HN 0.380 nan 8.300 nan 0.000 0.443 100 K N 2.545 122.903 120.400 -0.070 0.000 2.270 100 K HA 0.678 4.995 4.320 -0.004 0.000 0.255 100 K C -1.283 175.253 176.600 -0.108 0.000 0.936 100 K CA -0.769 55.423 56.287 -0.159 0.000 0.809 100 K CB 1.731 34.081 32.500 -0.250 0.000 1.131 100 K HN 0.801 nan 8.250 nan 0.000 0.427 101 I N 4.275 124.830 120.570 -0.025 0.000 2.416 101 I HA 0.076 4.243 4.170 -0.004 0.000 0.288 101 I C -0.302 175.742 176.117 -0.121 0.000 1.051 101 I CA -0.380 60.935 61.300 0.024 0.000 1.375 101 I CB 0.539 38.620 38.000 0.134 0.000 1.407 101 I HN 0.571 nan 8.210 nan 0.000 0.516 102 H N 5.522 124.674 119.070 0.136 0.000 2.641 102 H HA 0.300 4.853 4.556 -0.004 0.000 0.295 102 H C -0.369 175.055 175.328 0.161 0.000 1.070 102 H CA -0.509 55.617 56.048 0.130 0.000 1.257 102 H CB 0.346 30.183 29.762 0.126 0.000 1.393 102 H HN 0.484 nan 8.280 nan 0.000 0.464 103 N N 2.827 121.653 118.700 0.210 0.000 2.509 103 N HA 0.207 4.944 4.740 -0.004 0.000 0.287 103 N C -0.525 175.067 175.510 0.137 0.000 1.121 103 N CA -0.401 52.747 53.050 0.163 0.000 0.977 103 N CB 1.203 39.758 38.487 0.114 0.000 1.167 103 N HN 0.640 nan 8.380 nan 0.000 0.476 104 N N 1.776 120.537 118.700 0.101 0.000 2.675 104 N HA 0.183 4.920 4.740 -0.004 0.000 0.254 104 N C -0.946 174.539 175.510 -0.042 0.000 1.224 104 N CA -0.268 52.811 53.050 0.049 0.000 0.777 104 N CB 1.666 40.206 38.487 0.088 0.000 1.256 104 N HN 0.283 nan 8.380 nan 0.000 0.531 105 R N 0.295 120.731 120.500 -0.106 0.000 2.474 105 R HA 0.832 5.169 4.340 -0.004 0.000 0.295 105 R C 0.405 176.493 176.300 -0.354 0.000 0.980 105 R CA -0.778 55.133 56.100 -0.315 0.000 0.934 105 R CB 1.910 32.039 30.300 -0.286 0.000 1.101 105 R HN 0.451 nan 8.270 nan 0.000 0.469 106 G N 0.336 108.725 108.800 -0.686 0.000 2.342 106 G HA2 0.272 4.230 3.960 -0.004 0.000 0.297 106 G HA3 0.272 4.230 3.960 -0.004 0.000 0.297 106 G C -1.460 173.200 174.900 -0.400 0.000 1.313 106 G CA -0.827 44.035 45.100 -0.396 0.000 0.830 106 G HN 0.324 nan 8.290 nan 0.000 0.506 107 V N 0.224 120.111 119.914 -0.045 0.000 2.583 107 V HA 0.418 4.535 4.120 -0.004 0.000 0.287 107 V C 0.818 176.918 176.094 0.011 0.000 1.051 107 V CA -0.642 61.699 62.300 0.069 0.000 1.010 107 V CB 1.358 33.244 31.823 0.104 0.000 0.988 107 V HN 0.583 nan 8.190 nan 0.000 0.478 108 V N 5.186 125.122 119.914 0.037 0.000 2.555 108 V HA 0.090 4.208 4.120 -0.004 0.000 0.286 108 V C 0.909 177.025 176.094 0.038 0.000 1.044 108 V CA 0.222 62.539 62.300 0.028 0.000 1.026 108 V CB 1.361 33.209 31.823 0.043 0.000 0.981 108 V HN 0.762 nan 8.190 nan 0.000 0.480 109 V N 2.979 122.909 119.914 0.028 0.000 3.212 109 V HA 0.212 4.329 4.120 -0.004 0.000 0.244 109 V C 0.709 176.823 176.094 0.033 0.000 1.151 109 V CA 0.828 63.145 62.300 0.029 0.000 1.119 109 V CB 0.909 32.745 31.823 0.021 0.000 0.838 109 V HN 0.785 nan 8.190 nan 0.000 0.470 110 S N -0.329 115.392 115.700 0.036 0.000 2.533 110 S HA 0.555 5.022 4.470 -0.004 0.000 0.271 110 S C -1.540 173.095 174.600 0.058 0.000 1.143 110 S CA -0.530 57.698 58.200 0.047 0.000 0.891 110 S CB 2.062 65.288 63.200 0.043 0.000 1.105 110 S HN 0.438 nan 8.310 nan 0.000 0.468 111 E N 3.024 123.268 120.200 0.074 0.000 2.274 111 E HA 0.454 4.801 4.350 -0.004 0.000 0.269 111 E C -1.915 174.764 176.600 0.133 0.000 0.891 111 E CA -0.549 55.899 56.400 0.080 0.000 0.784 111 E CB 1.065 30.789 29.700 0.040 0.000 1.225 111 E HN 0.484 nan 8.360 nan 0.000 0.412 112 F N 6.108 126.057 119.950 -0.002 0.000 2.458 112 F HA 0.597 5.121 4.527 -0.004 0.000 0.336 112 F C -1.272 174.524 175.800 -0.007 0.000 1.114 112 F CA -0.618 57.380 58.000 -0.004 0.000 0.987 112 F CB 0.698 39.695 39.000 -0.005 0.000 1.130 112 F HN 0.341 nan 8.300 nan 0.000 0.458 113 I N 5.745 125.758 120.570 -0.929 0.000 2.545 113 I HA 0.424 4.592 4.170 -0.004 0.000 0.292 113 I C -0.386 175.073 176.117 -1.098 0.000 1.040 113 I CA -1.155 59.707 61.300 -0.730 0.000 1.068 113 I CB 2.064 39.855 38.000 -0.349 0.000 1.251 113 I HN 0.561 nan 8.210 nan 0.000 0.424 114 R N 3.984 124.072 120.500 -0.687 0.000 2.543 114 R HA 0.331 4.668 4.340 -0.004 0.000 0.277 114 R C 0.095 176.265 176.300 -0.217 0.000 1.074 114 R CA 0.433 56.298 56.100 -0.392 0.000 1.076 114 R CB 0.596 30.835 30.300 -0.102 0.000 0.993 114 R HN 0.877 nan 8.270 nan 0.000 0.459 115 S N 0.000 115.642 115.700 -0.097 0.000 2.498 115 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 115 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 115 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517