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 2i1u_1_A DATA FIRST_RESID 7 DATA SEQUENCE SATIKVTDAS FATDVLSSNK PVLVDFWATW CGPCKMVAPV LEEIATERAT DATA SEQUENCE DLTVAKLDVD TNPETARNFQ VVSIPTLILF KDGQPVKRIV GAKGKAALLR DATA SEQUENCE ELSDVVPN 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.572 174.600 -0.046 0.000 1.055 7 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 7 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 8 A N 1.774 124.562 122.820 -0.052 0.000 2.147 8 A HA 0.313 4.610 4.320 -0.038 0.000 0.211 8 A C 1.283 178.832 177.584 -0.058 0.000 1.160 8 A CA 0.945 52.952 52.037 -0.050 0.000 0.781 8 A CB -0.271 18.701 19.000 -0.046 0.000 0.842 8 A HN 0.827 nan 8.150 nan 0.000 0.475 9 T N -0.218 114.292 114.554 -0.073 0.000 2.868 9 T HA 0.529 4.856 4.350 -0.038 0.000 0.292 9 T C 0.101 174.758 174.700 -0.072 0.000 1.028 9 T CA -0.289 61.761 62.100 -0.084 0.000 1.059 9 T CB 0.575 69.372 68.868 -0.119 0.000 0.991 9 T HN 0.597 nan 8.240 nan 0.000 0.531 10 I N -1.343 119.184 120.570 -0.072 0.000 2.441 10 I HA 0.600 4.747 4.170 -0.038 0.000 0.295 10 I C -0.128 175.961 176.117 -0.047 0.000 0.994 10 I CA -1.371 59.895 61.300 -0.057 0.000 1.144 10 I CB 1.611 39.573 38.000 -0.063 0.000 1.314 10 I HN 0.600 nan 8.210 nan 0.000 0.445 11 K N 5.851 126.240 120.400 -0.019 0.000 2.258 11 K HA 0.570 4.868 4.320 -0.038 0.000 0.284 11 K C -0.712 175.898 176.600 0.017 0.000 1.051 11 K CA -0.604 55.694 56.287 0.019 0.000 0.923 11 K CB 1.235 33.761 32.500 0.044 0.000 1.046 11 K HN 0.699 nan 8.250 nan 0.000 0.474 12 V N 0.532 120.467 119.914 0.035 0.000 2.864 12 V HA 0.710 4.807 4.120 -0.038 0.000 0.314 12 V C -0.342 175.810 176.094 0.096 0.000 1.073 12 V CA -0.620 61.710 62.300 0.049 0.000 0.956 12 V CB 1.475 33.313 31.823 0.025 0.000 1.023 12 V HN 0.941 nan 8.190 nan 0.000 0.435 13 T N -1.630 112.989 114.554 0.109 0.000 2.831 13 T HA 0.465 4.792 4.350 -0.038 0.000 0.287 13 T C 0.340 175.110 174.700 0.117 0.000 1.070 13 T CA -0.225 61.930 62.100 0.092 0.000 1.010 13 T CB 1.745 70.648 68.868 0.059 0.000 1.264 13 T HN 0.563 nan 8.240 nan 0.000 0.532 14 D N 0.561 121.000 120.400 0.065 0.000 2.133 14 D HA -0.068 4.549 4.640 -0.038 0.000 0.195 14 D C 2.200 178.549 176.300 0.083 0.000 0.997 14 D CA 1.839 55.870 54.000 0.052 0.000 0.840 14 D CB -0.571 40.242 40.800 0.022 0.000 0.947 14 D HN 0.728 nan 8.370 nan 0.000 0.452 15 A N 0.369 123.229 122.820 0.067 0.000 2.016 15 A HA -0.067 4.230 4.320 -0.038 0.000 0.217 15 A C 2.179 179.805 177.584 0.069 0.000 1.162 15 A CA 1.651 53.723 52.037 0.058 0.000 0.662 15 A CB -0.174 18.849 19.000 0.038 0.000 0.812 15 A HN 0.285 nan 8.150 nan 0.000 0.450 16 S N -2.296 113.452 115.700 0.081 0.000 2.535 16 S HA 0.108 4.555 4.470 -0.038 0.000 0.214 16 S C 1.506 176.146 174.600 0.067 0.000 0.980 16 S CA 0.263 58.497 58.200 0.057 0.000 0.907 16 S CB -0.598 62.619 63.200 0.029 0.000 0.790 16 S HN 0.334 nan 8.310 nan 0.000 0.510 17 F N 3.026 122.958 119.950 -0.029 0.000 2.095 17 F HA 0.033 4.501 4.527 -0.097 0.000 0.298 17 F C 2.572 178.332 175.800 -0.067 0.000 1.104 17 F CA 1.270 59.235 58.000 -0.058 0.000 1.232 17 F CB -0.718 38.273 39.000 -0.015 0.000 0.987 17 F HN 0.337 nan 8.300 nan 0.000 0.475 18 A N -0.461 122.448 122.820 0.147 0.000 1.902 18 A HA -0.215 4.082 4.320 -0.038 0.000 0.217 18 A C 2.222 179.782 177.584 -0.041 0.000 1.181 18 A CA 2.475 54.545 52.037 0.056 0.000 0.623 18 A CB -1.522 17.534 19.000 0.093 0.000 0.818 18 A HN 0.508 nan 8.150 nan 0.000 0.443 19 T N -2.442 112.089 114.554 -0.038 0.000 2.812 19 T HA -0.090 4.237 4.350 -0.038 0.000 0.264 19 T C 1.283 175.919 174.700 -0.108 0.000 1.042 19 T CA 1.445 63.511 62.100 -0.055 0.000 1.140 19 T CB -0.356 68.494 68.868 -0.030 0.000 0.870 19 T HN 0.333 nan 8.240 nan 0.000 0.445 20 D N 0.520 120.826 120.400 -0.157 0.000 2.249 20 D HA 0.140 4.757 4.640 -0.038 0.000 0.205 20 D C 2.114 178.233 176.300 -0.301 0.000 0.962 20 D CA 0.450 54.333 54.000 -0.195 0.000 0.860 20 D CB 0.195 40.879 40.800 -0.194 0.000 0.955 20 D HN 0.372 nan 8.370 nan 0.000 0.505 21 V N 0.081 119.706 119.914 -0.481 0.000 2.840 21 V HA 0.059 4.156 4.120 -0.038 0.000 0.234 21 V C 2.334 178.161 176.094 -0.446 0.000 1.159 21 V CA 0.166 62.070 62.300 -0.659 0.000 1.194 21 V CB -0.125 30.821 31.823 -1.462 0.000 0.971 21 V HN 0.040 nan 8.190 nan 0.000 0.494 22 L N 0.295 121.285 121.223 -0.389 0.000 2.201 22 L HA -0.044 4.273 4.340 -0.038 0.000 0.212 22 L C 1.975 178.809 176.870 -0.061 0.000 1.105 22 L CA 1.319 56.072 54.840 -0.145 0.000 0.775 22 L CB -0.404 41.648 42.059 -0.010 0.000 0.913 22 L HN 0.293 nan 8.230 nan 0.000 0.440 23 S N -1.331 114.320 115.700 -0.083 0.000 2.540 23 S HA 0.042 4.490 4.470 -0.038 0.000 0.218 23 S C 0.845 175.414 174.600 -0.051 0.000 0.977 23 S CA -0.194 57.979 58.200 -0.045 0.000 0.918 23 S CB 0.243 63.423 63.200 -0.032 0.000 0.806 23 S HN 0.283 nan 8.310 nan 0.000 0.496 24 S N 2.388 118.040 115.700 -0.079 0.000 2.549 24 S HA 0.088 4.535 4.470 -0.038 0.000 0.286 24 S C 1.312 175.893 174.600 -0.033 0.000 1.314 24 S CA -0.355 57.805 58.200 -0.067 0.000 1.062 24 S CB 0.304 63.449 63.200 -0.093 0.000 0.865 24 S HN 0.553 nan 8.310 nan 0.000 0.498 25 N N 3.536 122.219 118.700 -0.028 0.000 2.109 25 N HA -0.041 4.676 4.740 -0.038 0.000 0.188 25 N C 0.415 175.918 175.510 -0.012 0.000 1.034 25 N CA 0.692 53.733 53.050 -0.015 0.000 0.846 25 N CB -0.072 38.406 38.487 -0.015 0.000 1.010 25 N HN 0.568 nan 8.380 nan 0.000 0.425 26 K N 1.380 121.769 120.400 -0.018 0.000 2.295 26 K HA 0.185 4.483 4.320 -0.038 0.000 0.270 26 K C -2.399 174.196 176.600 -0.008 0.000 1.011 26 K CA -1.715 54.563 56.287 -0.015 0.000 0.953 26 K CB 0.995 33.481 32.500 -0.024 0.000 0.956 26 K HN 0.060 nan 8.250 nan 0.000 0.477 27 P HA -0.044 nan 4.420 nan 0.000 0.267 27 P C -1.225 176.081 177.300 0.010 0.000 1.200 27 P CA -0.142 62.969 63.100 0.019 0.000 0.772 27 P CB 0.570 32.279 31.700 0.015 0.000 0.855 28 V N 3.933 123.869 119.914 0.037 0.000 2.483 28 V HA 0.251 4.348 4.120 -0.038 0.000 0.297 28 V C -0.198 175.944 176.094 0.080 0.000 1.027 28 V CA -0.714 61.593 62.300 0.013 0.000 0.855 28 V CB 1.624 33.404 31.823 -0.072 0.000 0.995 28 V HN 0.344 nan 8.190 nan 0.000 0.424 29 L N 7.086 128.332 121.223 0.038 0.000 2.261 29 L HA 0.562 4.879 4.340 -0.038 0.000 0.289 29 L C -0.292 176.608 176.870 0.050 0.000 1.059 29 L CA 0.283 55.159 54.840 0.060 0.000 0.816 29 L CB 1.251 43.323 42.059 0.022 0.000 1.191 29 L HN 0.467 nan 8.230 nan 0.000 0.431 30 V N 4.450 124.441 119.914 0.129 0.000 2.383 30 V HA 0.273 4.370 4.120 -0.038 0.000 0.275 30 V C -0.302 175.826 176.094 0.058 0.000 1.036 30 V CA -0.639 61.689 62.300 0.047 0.000 0.889 30 V CB 1.320 33.190 31.823 0.078 0.000 0.985 30 V HN 0.722 nan 8.190 nan 0.000 0.459 31 D N 4.499 124.884 120.400 -0.024 0.000 2.396 31 D HA 0.301 4.918 4.640 -0.038 0.000 0.225 31 D C -0.594 175.746 176.300 0.067 0.000 1.121 31 D CA -0.344 53.689 54.000 0.056 0.000 0.853 31 D CB 0.383 41.166 40.800 -0.029 0.000 1.043 31 D HN 0.267 nan 8.370 nan 0.000 0.500 32 F N 5.360 125.420 119.950 0.184 0.000 2.438 32 F HA 0.311 4.890 4.527 0.086 0.000 0.360 32 F C 0.378 176.305 175.800 0.212 0.000 1.118 32 F CA -0.413 57.702 58.000 0.191 0.000 1.164 32 F CB 0.276 39.347 39.000 0.119 0.000 1.131 32 F HN 0.305 nan 8.300 nan 0.000 0.527 33 W N 2.474 123.796 121.300 0.038 0.000 3.038 33 W HA 0.900 5.518 4.660 -0.070 0.000 0.347 33 W C -1.909 174.514 176.519 -0.159 0.000 1.219 33 W CA -1.906 55.392 57.345 -0.079 0.000 1.142 33 W CB 1.368 30.772 29.460 -0.093 0.000 1.484 33 W HN 0.598 nan 8.180 nan 0.000 0.586 34 A N 0.620 123.070 122.820 -0.618 0.000 2.572 34 A HA 0.541 4.838 4.320 -0.038 0.000 0.295 34 A C 0.574 177.561 177.584 -0.995 0.000 1.072 34 A CA 0.145 51.548 52.037 -1.056 0.000 0.691 34 A CB 1.176 19.503 19.000 -1.122 0.000 1.291 34 A HN 0.881 nan 8.150 nan 0.000 0.404 35 T N -1.802 112.230 114.554 -0.870 0.000 2.915 35 T HA -0.110 4.217 4.350 -0.038 0.000 0.269 35 T C 1.201 175.835 174.700 -0.110 0.000 1.071 35 T CA 1.789 63.681 62.100 -0.347 0.000 1.132 35 T CB -0.373 68.397 68.868 -0.164 0.000 0.878 35 T HN 0.963 nan 8.240 nan 0.000 0.479 36 W N 0.406 121.695 121.300 -0.018 0.000 3.256 36 W HA 0.457 5.107 4.660 -0.017 0.000 0.269 36 W C 0.413 176.959 176.519 0.045 0.000 1.310 36 W CA -1.336 56.019 57.345 0.017 0.000 1.673 36 W CB -1.128 28.326 29.460 -0.008 0.000 1.115 36 W HN 0.212 nan 8.180 nan 0.000 0.686 37 C N 3.656 122.710 119.300 -0.410 0.000 2.394 37 C HA 0.563 5.000 4.460 -0.038 0.000 0.362 37 C C 2.133 177.106 174.990 -0.027 0.000 1.268 37 C CA 0.621 59.439 59.018 -0.335 0.000 1.828 37 C CB 0.188 27.526 27.740 -0.670 0.000 2.442 37 C HN 0.497 nan 8.230 nan 0.000 0.549 38 G N 6.631 115.480 108.800 0.081 0.000 2.484 38 G HA2 -0.084 3.853 3.960 -0.038 0.000 0.215 38 G HA3 -0.084 3.853 3.960 -0.038 0.000 0.215 38 G C -0.301 174.628 174.900 0.048 0.000 1.219 38 G CA 1.143 46.290 45.100 0.079 0.000 0.791 38 G HN 0.713 nan 8.290 nan 0.000 0.550 39 P HA -0.038 nan 4.420 nan 0.000 0.221 39 P C 1.628 178.942 177.300 0.024 0.000 1.145 39 P CA 0.846 63.967 63.100 0.034 0.000 0.795 39 P CB -0.246 31.479 31.700 0.041 0.000 0.775 40 C N 0.114 119.427 119.300 0.021 0.000 2.435 40 C HA 0.001 4.438 4.460 -0.038 0.000 0.279 40 C C 2.647 177.648 174.990 0.018 0.000 1.321 40 C CA 0.737 59.780 59.018 0.042 0.000 1.752 40 C CB -1.298 26.505 27.740 0.103 0.000 1.959 40 C HN 0.302 nan 8.230 nan 0.000 0.500 41 K N -0.030 120.384 120.400 0.023 0.000 2.155 41 K HA -0.019 4.278 4.320 -0.038 0.000 0.203 41 K C 2.056 178.648 176.600 -0.014 0.000 1.052 41 K CA 0.948 57.237 56.287 0.003 0.000 0.948 41 K CB -0.152 32.364 32.500 0.027 0.000 0.728 41 K HN 0.365 nan 8.250 nan 0.000 0.448 42 M N 0.397 119.996 119.600 -0.001 0.000 2.213 42 M HA -0.106 4.351 4.480 -0.038 0.000 0.263 42 M C 2.225 178.515 176.300 -0.018 0.000 1.062 42 M CA 1.204 56.502 55.300 -0.004 0.000 1.105 42 M CB -0.511 32.094 32.600 0.008 0.000 1.385 42 M HN -0.016 nan 8.290 nan 0.000 0.417 43 V N -0.073 119.826 119.914 -0.024 0.000 3.174 43 V HA 0.058 4.156 4.120 -0.038 0.000 0.254 43 V C 2.329 178.380 176.094 -0.073 0.000 1.120 43 V CA 1.060 63.338 62.300 -0.036 0.000 1.114 43 V CB -0.312 31.500 31.823 -0.018 0.000 0.756 43 V HN 0.394 nan 8.190 nan 0.000 0.467 44 A N 1.272 124.030 122.820 -0.103 0.000 1.917 44 A HA -0.114 4.183 4.320 -0.038 0.000 0.219 44 A C 0.269 177.776 177.584 -0.129 0.000 1.182 44 A CA 2.308 54.246 52.037 -0.165 0.000 0.633 44 A CB -1.822 17.043 19.000 -0.225 0.000 0.819 44 A HN 0.588 nan 8.150 nan 0.000 0.448 45 P HA -0.008 nan 4.420 nan 0.000 0.222 45 P C 1.540 178.804 177.300 -0.061 0.000 1.153 45 P CA 0.737 63.794 63.100 -0.071 0.000 0.798 45 P CB -0.087 31.583 31.700 -0.051 0.000 0.796 46 V N -0.085 119.796 119.914 -0.055 0.000 2.295 46 V HA -0.228 3.870 4.120 -0.038 0.000 0.246 46 V C 2.431 178.493 176.094 -0.053 0.000 1.049 46 V CA 1.700 63.973 62.300 -0.045 0.000 1.024 46 V CB -1.268 30.535 31.823 -0.035 0.000 0.648 46 V HN 0.060 nan 8.190 nan 0.000 0.447 47 L N -0.527 120.653 121.223 -0.070 0.000 2.093 47 L HA -0.121 4.196 4.340 -0.038 0.000 0.208 47 L C 2.749 179.571 176.870 -0.080 0.000 1.085 47 L CA 1.185 55.978 54.840 -0.077 0.000 0.755 47 L CB -0.635 41.361 42.059 -0.105 0.000 0.904 47 L HN 0.311 nan 8.230 nan 0.000 0.435 48 E N 0.380 120.526 120.200 -0.090 0.000 2.058 48 E HA -0.234 4.093 4.350 -0.038 0.000 0.194 48 E C 2.053 178.618 176.600 -0.059 0.000 0.997 48 E CA 1.249 57.601 56.400 -0.081 0.000 0.801 48 E CB -0.137 29.512 29.700 -0.084 0.000 0.746 48 E HN 0.547 nan 8.360 nan 0.000 0.450 49 E N 0.337 120.507 120.200 -0.051 0.000 2.051 49 E HA -0.138 4.189 4.350 -0.038 0.000 0.192 49 E C 2.335 178.913 176.600 -0.036 0.000 0.991 49 E CA 0.706 57.083 56.400 -0.039 0.000 0.799 49 E CB -0.158 29.522 29.700 -0.034 0.000 0.748 49 E HN 0.240 nan 8.360 nan 0.000 0.449 50 I N 1.116 121.664 120.570 -0.038 0.000 2.179 50 I HA -0.281 3.866 4.170 -0.038 0.000 0.242 50 I C 2.591 178.687 176.117 -0.035 0.000 1.088 50 I CA 0.958 62.238 61.300 -0.033 0.000 1.357 50 I CB -0.337 37.644 38.000 -0.032 0.000 1.051 50 I HN 0.077 nan 8.210 nan 0.000 0.409 51 A N -0.191 122.603 122.820 -0.044 0.000 1.940 51 A HA -0.287 4.010 4.320 -0.038 0.000 0.219 51 A C 2.439 180.000 177.584 -0.039 0.000 1.176 51 A CA 2.706 54.716 52.037 -0.045 0.000 0.631 51 A CB -1.058 17.907 19.000 -0.058 0.000 0.814 51 A HN 0.449 nan 8.150 nan 0.000 0.446 52 T N -1.071 113.461 114.554 -0.037 0.000 2.809 52 T HA -0.084 4.243 4.350 -0.038 0.000 0.260 52 T C 1.762 176.447 174.700 -0.026 0.000 1.039 52 T CA 1.584 63.665 62.100 -0.031 0.000 1.141 52 T CB -0.270 68.579 68.868 -0.031 0.000 0.869 52 T HN 0.629 nan 8.240 nan 0.000 0.437 53 E N 0.135 120.320 120.200 -0.025 0.000 2.150 53 E HA -0.008 4.319 4.350 -0.038 0.000 0.193 53 E C 1.586 178.174 176.600 -0.020 0.000 0.985 53 E CA 0.630 57.017 56.400 -0.021 0.000 0.814 53 E CB 0.158 29.846 29.700 -0.020 0.000 0.752 53 E HN 0.214 nan 8.360 nan 0.000 0.466 54 R N -0.164 120.323 120.500 -0.021 0.000 2.586 54 R HA 0.318 4.635 4.340 -0.038 0.000 0.336 54 R C 1.135 177.422 176.300 -0.021 0.000 1.060 54 R CA 0.181 56.269 56.100 -0.019 0.000 1.079 54 R CB 0.254 30.543 30.300 -0.018 0.000 1.317 54 R HN 0.051 nan 8.270 nan 0.000 0.568 55 A N 1.094 123.901 122.820 -0.023 0.000 1.940 55 A HA -0.188 4.109 4.320 -0.038 0.000 0.219 55 A C 2.059 179.630 177.584 -0.022 0.000 1.176 55 A CA 2.293 54.315 52.037 -0.024 0.000 0.631 55 A CB -0.525 18.460 19.000 -0.025 0.000 0.814 55 A HN 0.401 nan 8.150 nan 0.000 0.446 56 T N -3.682 110.861 114.554 -0.018 0.000 3.035 56 T HA -0.021 4.306 4.350 -0.038 0.000 0.268 56 T C 1.001 175.692 174.700 -0.015 0.000 1.109 56 T CA 1.330 63.420 62.100 -0.016 0.000 1.119 56 T CB -0.049 68.811 68.868 -0.014 0.000 0.900 56 T HN 0.379 nan 8.240 nan 0.000 0.503 57 D N -0.065 120.325 120.400 -0.015 0.000 2.455 57 D HA 0.337 4.954 4.640 -0.038 0.000 0.228 57 D C -0.134 176.158 176.300 -0.014 0.000 1.070 57 D CA 0.053 54.045 54.000 -0.013 0.000 0.881 57 D CB 0.802 41.595 40.800 -0.011 0.000 1.087 57 D HN 0.315 nan 8.370 nan 0.000 0.498 58 L N 0.405 121.617 121.223 -0.018 0.000 2.482 58 L HA 0.363 4.680 4.340 -0.038 0.000 0.263 58 L C -1.118 175.735 176.870 -0.028 0.000 0.957 58 L CA -0.209 54.620 54.840 -0.018 0.000 0.836 58 L CB 2.321 44.371 42.059 -0.016 0.000 1.324 58 L HN -0.315 nan 8.230 nan 0.000 0.406 59 T N 3.486 118.020 114.554 -0.033 0.000 2.875 59 T HA 0.688 5.015 4.350 -0.038 0.000 0.284 59 T C -0.784 173.887 174.700 -0.049 0.000 0.995 59 T CA -0.350 61.721 62.100 -0.048 0.000 1.060 59 T CB 1.430 70.260 68.868 -0.063 0.000 0.967 59 T HN 0.372 nan 8.240 nan 0.000 0.476 60 V N 2.494 122.373 119.914 -0.058 0.000 2.409 60 V HA 0.757 4.854 4.120 -0.038 0.000 0.291 60 V C 0.031 176.075 176.094 -0.083 0.000 1.020 60 V CA -0.895 61.367 62.300 -0.063 0.000 0.848 60 V CB 1.205 32.990 31.823 -0.064 0.000 0.990 60 V HN 1.075 nan 8.190 nan 0.000 0.430 61 A N 5.087 127.852 122.820 -0.091 0.000 2.355 61 A HA 0.852 5.149 4.320 -0.038 0.000 0.324 61 A C -0.465 177.059 177.584 -0.100 0.000 1.117 61 A CA -0.821 51.153 52.037 -0.106 0.000 0.785 61 A CB 1.344 20.250 19.000 -0.156 0.000 1.254 61 A HN 0.751 nan 8.150 nan 0.000 0.453 62 K N 1.773 122.128 120.400 -0.075 0.000 2.323 62 K HA 0.476 4.773 4.320 -0.038 0.000 0.259 62 K C -1.601 175.060 176.600 0.102 0.000 0.947 62 K CA -0.620 55.648 56.287 -0.031 0.000 0.819 62 K CB 2.024 34.427 32.500 -0.162 0.000 1.109 62 K HN 0.474 nan 8.250 nan 0.000 0.429 63 L N 3.962 125.252 121.223 0.112 0.000 2.345 63 L HA 0.278 4.595 4.340 -0.038 0.000 0.274 63 L C -0.907 176.010 176.870 0.079 0.000 0.999 63 L CA -0.303 54.559 54.840 0.037 0.000 0.849 63 L CB 1.179 43.075 42.059 -0.270 0.000 1.220 63 L HN 0.681 nan 8.230 nan 0.000 0.422 64 D N 3.757 124.148 120.400 -0.016 0.000 2.346 64 D HA 0.012 4.629 4.640 -0.038 0.000 0.260 64 D C 1.387 177.573 176.300 -0.189 0.000 1.252 64 D CA -0.089 53.667 54.000 -0.407 0.000 0.895 64 D CB 1.423 41.982 40.800 -0.403 0.000 1.097 64 D HN 0.508 nan 8.370 nan 0.000 0.489 65 V N 1.583 121.403 119.914 -0.157 0.000 2.759 65 V HA -0.102 3.995 4.120 -0.038 0.000 0.256 65 V C 1.208 177.298 176.094 -0.007 0.000 1.080 65 V CA 1.192 63.494 62.300 0.004 0.000 1.101 65 V CB -0.142 31.731 31.823 0.084 0.000 0.698 65 V HN 0.290 nan 8.190 nan 0.000 0.477 66 D N 1.520 121.885 120.400 -0.059 0.000 2.213 66 D HA -0.033 4.584 4.640 -0.038 0.000 0.205 66 D C 2.363 178.655 176.300 -0.013 0.000 0.961 66 D CA 1.924 55.925 54.000 0.002 0.000 0.853 66 D CB -0.073 40.754 40.800 0.044 0.000 0.967 66 D HN 0.752 nan 8.370 nan 0.000 0.496 67 T N -2.352 112.175 114.554 -0.044 0.000 3.081 67 T HA 0.096 4.423 4.350 -0.038 0.000 0.250 67 T C 0.785 175.481 174.700 -0.008 0.000 1.100 67 T CA -0.037 62.049 62.100 -0.023 0.000 1.038 67 T CB 0.194 69.044 68.868 -0.031 0.000 0.962 67 T HN -0.106 nan 8.240 nan 0.000 0.516 68 N N 1.983 120.679 118.700 -0.006 0.000 2.679 68 N HA 0.205 4.922 4.740 -0.038 0.000 0.302 68 N C -2.323 173.200 175.510 0.022 0.000 1.941 68 N CA -1.014 52.041 53.050 0.009 0.000 0.875 68 N CB 1.714 40.207 38.487 0.010 0.000 1.278 68 N HN 0.314 nan 8.380 nan 0.000 0.490 69 P HA -0.099 nan 4.420 nan 0.000 0.223 69 P C 1.219 178.532 177.300 0.021 0.000 1.151 69 P CA 1.068 64.185 63.100 0.028 0.000 0.787 69 P CB 0.700 32.413 31.700 0.020 0.000 0.788 70 E N 0.596 120.800 120.200 0.006 0.000 2.047 70 E HA -0.117 4.210 4.350 -0.038 0.000 0.191 70 E C 1.851 178.438 176.600 -0.023 0.000 0.987 70 E CA 1.931 58.324 56.400 -0.012 0.000 0.799 70 E CB -1.311 28.380 29.700 -0.015 0.000 0.752 70 E HN 0.048 nan 8.360 nan 0.000 0.449 71 T N 0.408 114.951 114.554 -0.020 0.000 2.788 71 T HA -0.098 4.229 4.350 -0.038 0.000 0.268 71 T C 1.832 176.632 174.700 0.167 0.000 1.044 71 T CA 1.402 63.487 62.100 -0.026 0.000 1.139 71 T CB -0.539 68.191 68.868 -0.230 0.000 0.867 71 T HN 0.365 nan 8.240 nan 0.000 0.454 72 A N 1.850 124.775 122.820 0.174 0.000 1.908 72 A HA -0.133 4.164 4.320 -0.038 0.000 0.218 72 A C 2.398 180.002 177.584 0.032 0.000 1.181 72 A CA 1.389 53.520 52.037 0.158 0.000 0.627 72 A CB -0.484 18.601 19.000 0.143 0.000 0.818 72 A HN 0.385 nan 8.150 nan 0.000 0.445 73 R N -0.471 120.031 120.500 0.004 0.000 2.092 73 R HA -0.086 4.231 4.340 -0.038 0.000 0.231 73 R C 1.826 178.064 176.300 -0.102 0.000 1.119 73 R CA 1.527 57.603 56.100 -0.040 0.000 0.970 73 R CB -0.437 29.841 30.300 -0.037 0.000 0.864 73 R HN 0.701 nan 8.270 nan 0.000 0.440 74 N N -0.525 118.080 118.700 -0.158 0.000 2.381 74 N HA -0.114 4.603 4.740 -0.038 0.000 0.182 74 N C 0.274 175.364 175.510 -0.699 0.000 1.025 74 N CA 0.757 53.572 53.050 -0.391 0.000 0.888 74 N CB 0.113 38.325 38.487 -0.458 0.000 0.965 74 N HN 0.097 nan 8.380 nan 0.000 0.438 75 F N 0.295 120.217 119.950 -0.046 0.000 2.698 75 F HA 0.240 4.774 4.527 0.011 0.000 0.304 75 F C -0.132 175.579 175.800 -0.149 0.000 1.108 75 F CA -0.473 57.482 58.000 -0.075 0.000 1.263 75 F CB 0.329 39.292 39.000 -0.060 0.000 1.013 75 F HN -0.252 nan 8.300 nan 0.000 0.532 76 Q N -0.208 119.564 119.800 -0.048 0.000 2.451 76 Q HA -0.150 4.167 4.340 -0.038 0.000 0.305 76 Q C -0.678 175.278 176.000 -0.074 0.000 1.345 76 Q CA 0.265 56.037 55.803 -0.053 0.000 0.854 76 Q CB -2.134 26.581 28.738 -0.038 0.000 1.162 76 Q HN 0.166 nan 8.270 nan 0.000 0.440 77 V N 0.337 120.183 119.914 -0.113 0.000 2.385 77 V HA 0.173 4.271 4.120 -0.038 0.000 0.269 77 V C 1.145 177.210 176.094 -0.048 0.000 1.043 77 V CA 0.034 62.247 62.300 -0.144 0.000 0.906 77 V CB 1.406 33.046 31.823 -0.304 0.000 0.995 77 V HN 0.345 nan 8.190 nan 0.000 0.467 78 V N 3.323 123.222 119.914 -0.025 0.000 3.212 78 V HA 0.146 4.243 4.120 -0.038 0.000 0.244 78 V C 0.863 176.981 176.094 0.040 0.000 1.151 78 V CA 1.007 63.312 62.300 0.009 0.000 1.119 78 V CB 0.753 32.577 31.823 0.003 0.000 0.838 78 V HN 0.879 nan 8.190 nan 0.000 0.470 79 S N 1.297 117.018 115.700 0.036 0.000 2.627 79 S HA 0.823 5.270 4.470 -0.038 0.000 0.283 79 S C -1.091 173.546 174.600 0.062 0.000 1.127 79 S CA -0.674 57.565 58.200 0.065 0.000 0.863 79 S CB 2.973 66.208 63.200 0.059 0.000 1.121 79 S HN 0.269 nan 8.310 nan 0.000 0.479 80 I N -2.068 118.546 120.570 0.074 0.000 2.969 80 I HA 0.700 4.847 4.170 -0.038 0.000 0.307 80 I C -3.048 173.100 176.117 0.051 0.000 1.149 80 I CA -2.641 58.698 61.300 0.065 0.000 1.008 80 I CB 0.917 38.938 38.000 0.036 0.000 1.232 80 I HN 0.503 nan 8.210 nan 0.000 0.435 81 P HA 0.228 nan 4.420 nan 0.000 0.271 81 P C -0.514 176.845 177.300 0.099 0.000 1.216 81 P CA 0.299 63.456 63.100 0.095 0.000 0.776 81 P CB 0.664 32.412 31.700 0.080 0.000 0.881 82 T N 3.450 118.095 114.554 0.152 0.000 2.824 82 T HA 0.526 4.853 4.350 -0.038 0.000 0.282 82 T C -0.161 174.685 174.700 0.244 0.000 0.993 82 T CA -0.469 61.708 62.100 0.128 0.000 0.967 82 T CB 0.651 69.530 68.868 0.018 0.000 0.960 82 T HN 0.199 nan 8.240 nan 0.000 0.441 83 L N 4.193 125.520 121.223 0.173 0.000 2.333 83 L HA 0.656 4.973 4.340 -0.038 0.000 0.280 83 L C -0.685 176.279 176.870 0.157 0.000 1.004 83 L CA -0.899 54.057 54.840 0.194 0.000 0.820 83 L CB 1.533 43.653 42.059 0.102 0.000 1.247 83 L HN 0.493 nan 8.230 nan 0.000 0.416 84 I N 3.922 124.628 120.570 0.226 0.000 2.436 84 I HA 0.308 4.455 4.170 -0.038 0.000 0.289 84 I C -0.752 175.387 176.117 0.035 0.000 1.010 84 I CA -0.733 60.602 61.300 0.058 0.000 1.098 84 I CB 2.462 40.455 38.000 -0.012 0.000 1.266 84 I HN 0.354 nan 8.210 nan 0.000 0.434 85 L N 7.075 128.244 121.223 -0.091 0.000 2.276 85 L HA 0.518 4.835 4.340 -0.038 0.000 0.286 85 L C -1.216 175.540 176.870 -0.190 0.000 1.061 85 L CA 0.360 55.172 54.840 -0.047 0.000 0.807 85 L CB 0.337 42.374 42.059 -0.036 0.000 1.177 85 L HN 0.241 nan 8.230 nan 0.000 0.429 86 F N 4.366 124.300 119.950 -0.027 0.000 2.443 86 F HA 0.631 5.096 4.527 -0.104 0.000 0.335 86 F C 0.066 175.851 175.800 -0.025 0.000 1.104 86 F CA -0.578 57.405 58.000 -0.028 0.000 1.013 86 F CB 1.618 40.580 39.000 -0.063 0.000 1.136 86 F HN 0.294 nan 8.300 nan 0.000 0.470 87 K N 1.558 122.040 120.400 0.136 0.000 2.507 87 K HA 0.307 4.605 4.320 -0.038 0.000 0.251 87 K C -1.059 175.595 176.600 0.089 0.000 0.943 87 K CA -0.771 55.567 56.287 0.084 0.000 0.794 87 K CB 1.084 33.608 32.500 0.041 0.000 1.188 87 K HN 0.601 nan 8.250 nan 0.000 0.428 88 D N 2.067 122.508 120.400 0.069 0.000 2.713 88 D HA -0.242 4.375 4.640 -0.038 0.000 0.231 88 D C 0.672 177.028 176.300 0.092 0.000 1.173 88 D CA 1.541 55.578 54.000 0.062 0.000 0.628 88 D CB -1.474 39.351 40.800 0.041 0.000 1.033 88 D HN 0.871 nan 8.370 nan 0.000 0.419 89 G N -1.686 107.196 108.800 0.137 0.000 2.194 89 G HA2 -0.267 3.670 3.960 -0.038 0.000 0.236 89 G HA3 -0.267 3.670 3.960 -0.038 0.000 0.236 89 G C -0.021 175.055 174.900 0.293 0.000 0.987 89 G CA 0.326 45.532 45.100 0.177 0.000 0.635 89 G HN 1.033 nan 8.290 nan 0.000 0.520 90 Q N 0.318 120.273 119.800 0.258 0.000 2.387 90 Q HA 0.702 5.019 4.340 -0.038 0.000 0.273 90 Q C -3.302 172.730 176.000 0.053 0.000 1.089 90 Q CA -2.455 53.484 55.803 0.228 0.000 0.824 90 Q CB 2.760 31.574 28.738 0.126 0.000 1.367 90 Q HN 0.181 nan 8.270 nan 0.000 0.443 91 P HA 0.040 nan 4.420 nan 0.000 0.276 91 P C 0.562 177.721 177.300 -0.235 0.000 1.243 91 P CA -0.175 62.594 63.100 -0.552 0.000 0.768 91 P CB 0.868 32.280 31.700 -0.479 0.000 0.856 92 V N 0.018 119.800 119.914 -0.220 0.000 3.645 92 V HA 0.429 4.526 4.120 -0.038 0.000 0.275 92 V C 0.344 176.383 176.094 -0.091 0.000 1.356 92 V CA 0.444 62.681 62.300 -0.105 0.000 1.051 92 V CB -0.532 31.255 31.823 -0.059 0.000 0.828 92 V HN 0.343 nan 8.190 nan 0.000 0.441 93 K N 0.997 121.324 120.400 -0.122 0.000 2.557 93 K HA 0.551 4.848 4.320 -0.038 0.000 0.257 93 K C -1.125 175.421 176.600 -0.090 0.000 0.933 93 K CA -0.456 55.783 56.287 -0.080 0.000 0.820 93 K CB 2.152 34.621 32.500 -0.052 0.000 1.330 93 K HN 0.318 nan 8.250 nan 0.000 0.432 94 R N 4.986 125.450 120.500 -0.060 0.000 2.494 94 R HA 0.604 4.921 4.340 -0.038 0.000 0.305 94 R C -0.974 175.316 176.300 -0.017 0.000 0.959 94 R CA -0.584 55.490 56.100 -0.043 0.000 0.864 94 R CB 0.869 31.140 30.300 -0.048 0.000 1.159 94 R HN 0.673 nan 8.270 nan 0.000 0.446 95 I N 4.702 125.273 120.570 0.002 0.000 2.465 95 I HA 0.323 4.471 4.170 -0.038 0.000 0.291 95 I C -0.754 175.376 176.117 0.021 0.000 1.014 95 I CA -1.133 60.174 61.300 0.011 0.000 1.093 95 I CB 2.276 40.285 38.000 0.016 0.000 1.267 95 I HN 0.308 nan 8.210 nan 0.000 0.431 96 V N 4.975 124.899 119.914 0.016 0.000 2.417 96 V HA 0.907 5.004 4.120 -0.038 0.000 0.291 96 V C 0.316 176.425 176.094 0.025 0.000 1.024 96 V CA -0.354 61.959 62.300 0.022 0.000 0.861 96 V CB 1.078 32.909 31.823 0.013 0.000 0.985 96 V HN 1.072 nan 8.190 nan 0.000 0.436 97 G N 3.685 112.504 108.800 0.033 0.000 2.617 97 G HA2 0.407 4.344 3.960 -0.038 0.000 0.686 97 G HA3 0.407 4.344 3.960 -0.038 0.000 0.686 97 G C -0.372 174.545 174.900 0.028 0.000 1.214 97 G CA -0.379 44.739 45.100 0.030 0.000 0.796 97 G HN 1.433 nan 8.290 nan 0.000 0.654 98 A N 1.424 124.259 122.820 0.025 0.000 2.425 98 A HA 0.739 5.036 4.320 -0.038 0.000 0.249 98 A C 0.386 177.977 177.584 0.012 0.000 1.084 98 A CA 0.275 52.322 52.037 0.018 0.000 0.781 98 A CB 0.568 19.577 19.000 0.017 0.000 1.019 98 A HN 0.796 nan 8.150 nan 0.000 0.490 99 K N 1.006 121.410 120.400 0.007 0.000 2.502 99 K HA 0.495 4.792 4.320 -0.038 0.000 0.257 99 K C 0.161 176.760 176.600 -0.002 0.000 0.938 99 K CA -0.248 56.041 56.287 0.003 0.000 0.819 99 K CB 1.835 34.337 32.500 0.004 0.000 1.333 99 K HN 0.874 nan 8.250 nan 0.000 0.434 100 G N 0.767 109.566 108.800 -0.003 0.000 2.636 100 G HA2 0.018 3.955 3.960 -0.038 0.000 0.246 100 G HA3 0.018 3.955 3.960 -0.038 0.000 0.246 100 G C 0.915 175.810 174.900 -0.008 0.000 1.216 100 G CA -0.103 44.993 45.100 -0.006 0.000 0.854 100 G HN 0.676 nan 8.290 nan 0.000 0.572 101 K N 0.520 120.913 120.400 -0.011 0.000 2.020 101 K HA -0.158 4.139 4.320 -0.038 0.000 0.212 101 K C 2.723 179.317 176.600 -0.010 0.000 1.050 101 K CA 1.867 58.147 56.287 -0.013 0.000 0.929 101 K CB -0.343 32.148 32.500 -0.016 0.000 0.714 101 K HN 0.475 nan 8.250 nan 0.000 0.443 102 A N 0.849 123.664 122.820 -0.008 0.000 1.877 102 A HA -0.110 4.187 4.320 -0.038 0.000 0.216 102 A C 2.342 179.923 177.584 -0.005 0.000 1.186 102 A CA 1.998 54.031 52.037 -0.007 0.000 0.620 102 A CB -0.924 18.072 19.000 -0.006 0.000 0.822 102 A HN 0.526 nan 8.150 nan 0.000 0.443 103 A N -0.645 122.172 122.820 -0.004 0.000 1.933 103 A HA -0.026 4.271 4.320 -0.038 0.000 0.218 103 A C 2.148 179.731 177.584 -0.003 0.000 1.175 103 A CA 1.785 53.821 52.037 -0.003 0.000 0.628 103 A CB -0.576 18.424 19.000 -0.001 0.000 0.814 103 A HN 0.696 nan 8.150 nan 0.000 0.444 104 L N -0.312 120.909 121.223 -0.004 0.000 2.005 104 L HA -0.040 4.277 4.340 -0.038 0.000 0.207 104 L C 2.285 179.152 176.870 -0.004 0.000 1.072 104 L CA 1.661 56.500 54.840 -0.003 0.000 0.744 104 L CB -0.602 41.455 42.059 -0.004 0.000 0.895 104 L HN 0.379 nan 8.230 nan 0.000 0.433 105 L N -0.496 120.724 121.223 -0.006 0.000 2.042 105 L HA -0.234 4.083 4.340 -0.038 0.000 0.210 105 L C 2.816 179.682 176.870 -0.006 0.000 1.076 105 L CA 1.774 56.610 54.840 -0.007 0.000 0.749 105 L CB -0.593 41.461 42.059 -0.008 0.000 0.893 105 L HN 0.330 nan 8.230 nan 0.000 0.432 106 R N 0.334 120.831 120.500 -0.005 0.000 2.081 106 R HA -0.226 4.091 4.340 -0.038 0.000 0.235 106 R C 2.230 178.528 176.300 -0.004 0.000 1.131 106 R CA 1.818 57.915 56.100 -0.004 0.000 0.960 106 R CB -0.149 30.149 30.300 -0.004 0.000 0.856 106 R HN 0.362 nan 8.270 nan 0.000 0.436 107 E N 0.207 120.405 120.200 -0.004 0.000 2.208 107 E HA -0.129 4.198 4.350 -0.038 0.000 0.193 107 E C 1.856 178.453 176.600 -0.006 0.000 0.988 107 E CA 0.623 57.020 56.400 -0.004 0.000 0.828 107 E CB 0.045 29.744 29.700 -0.002 0.000 0.763 107 E HN 0.409 nan 8.360 nan 0.000 0.478 108 L N 0.575 121.795 121.223 -0.006 0.000 2.362 108 L HA -0.040 4.277 4.340 -0.038 0.000 0.219 108 L C 1.489 178.353 176.870 -0.010 0.000 1.134 108 L CA 0.010 54.845 54.840 -0.008 0.000 0.807 108 L CB -0.073 41.983 42.059 -0.006 0.000 0.927 108 L HN -0.037 nan 8.230 nan 0.000 0.447 109 S N -0.563 115.132 115.700 -0.008 0.000 2.584 109 S HA 0.041 4.488 4.470 -0.038 0.000 0.273 109 S C 0.658 175.253 174.600 -0.008 0.000 1.311 109 S CA -0.706 57.489 58.200 -0.007 0.000 1.034 109 S CB 0.931 64.128 63.200 -0.006 0.000 0.939 109 S HN 0.137 nan 8.310 nan 0.000 0.513 110 D N 1.305 121.700 120.400 -0.008 0.000 2.349 110 D HA 0.087 4.704 4.640 -0.038 0.000 0.224 110 D C 0.620 176.917 176.300 -0.005 0.000 1.029 110 D CA 0.457 54.453 54.000 -0.007 0.000 0.879 110 D CB 0.047 40.843 40.800 -0.007 0.000 0.906 110 D HN 0.383 nan 8.370 nan 0.000 0.528 111 V N -1.573 118.339 119.914 -0.005 0.000 2.994 111 V HA 0.768 4.865 4.120 -0.038 0.000 0.318 111 V C 0.011 176.103 176.094 -0.004 0.000 1.085 111 V CA -0.993 61.304 62.300 -0.004 0.000 0.998 111 V CB 2.076 33.897 31.823 -0.003 0.000 1.063 111 V HN -0.125 nan 8.190 nan 0.000 0.447 112 V N -0.631 119.281 119.914 -0.003 0.000 2.960 112 V HA 0.840 4.937 4.120 -0.038 0.000 0.315 112 V C -2.358 173.734 176.094 -0.002 0.000 1.087 112 V CA -1.541 60.758 62.300 -0.003 0.000 0.982 112 V CB 1.074 32.895 31.823 -0.002 0.000 1.039 112 V HN 1.048 nan 8.190 nan 0.000 0.437 113 P HA 0.421 nan 4.420 nan 0.000 0.282 113 P C -1.083 176.216 177.300 -0.002 0.000 1.249 113 P CA -0.157 62.941 63.100 -0.002 0.000 0.806 113 P CB 1.016 32.715 31.700 -0.002 0.000 0.984 114 N N 0.000 118.699 118.700 -0.002 0.000 1.763 114 N HA 0.000 4.717 4.740 -0.038 0.000 0.220 114 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667