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 3pgz_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGSLNKVILI GNLGADPEIR RLNSGDQVAN LRIATSESWR DXXXXXRKER DATA SEQUENCE TEWHNIVIFN ENLVKVVEQY LKKGSKIYIE GQLQTRKWQD QNGNDRYTTE DATA SEQUENCE IVLQKYRGEL QMLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 G N 0.344 109.149 108.800 0.007 0.000 2.341 3 G HA2 0.098 4.058 3.960 -0.000 0.000 0.292 3 G HA3 0.098 4.058 3.960 -0.000 0.000 0.292 3 G C 0.325 175.230 174.900 0.008 0.000 1.021 3 G CA 1.628 46.732 45.100 0.007 0.000 0.905 3 G HN 2.243 nan 8.290 nan 0.000 0.508 4 S N -1.817 113.889 115.700 0.010 0.000 2.607 4 S HA 0.861 5.331 4.470 -0.000 0.000 0.273 4 S C -1.181 173.427 174.600 0.014 0.000 1.148 4 S CA -0.824 57.382 58.200 0.011 0.000 0.833 4 S CB 2.939 66.146 63.200 0.012 0.000 1.130 4 S HN 1.546 nan 8.310 nan 0.000 0.470 5 L N 1.779 123.011 121.223 0.015 0.000 2.526 5 L HA 0.723 5.063 4.340 -0.000 0.000 0.263 5 L C -1.847 175.034 176.870 0.018 0.000 0.943 5 L CA -0.223 54.627 54.840 0.017 0.000 0.859 5 L CB 2.185 44.254 42.059 0.016 0.000 1.313 5 L HN 0.963 nan 8.230 nan 0.000 0.406 6 N N 4.388 123.101 118.700 0.021 0.000 2.609 6 N HA 0.416 5.155 4.740 -0.000 0.000 0.268 6 N C -1.801 173.722 175.510 0.022 0.000 1.106 6 N CA -0.371 52.692 53.050 0.022 0.000 0.823 6 N CB 1.043 39.546 38.487 0.026 0.000 1.263 6 N HN 0.673 nan 8.380 nan 0.000 0.533 7 K N 2.922 123.333 120.400 0.018 0.000 2.507 7 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 7 K C -1.640 174.963 176.600 0.006 0.000 0.943 7 K CA -0.595 55.701 56.287 0.014 0.000 0.794 7 K CB 1.587 34.099 32.500 0.020 0.000 1.188 7 K HN 0.143 nan 8.250 nan 0.000 0.428 8 V N 5.722 125.630 119.914 -0.010 0.000 2.495 8 V HA 0.520 4.639 4.120 -0.000 0.000 0.298 8 V C -0.248 175.811 176.094 -0.057 0.000 1.031 8 V CA -0.796 61.486 62.300 -0.031 0.000 0.871 8 V CB 1.639 33.437 31.823 -0.041 0.000 0.988 8 V HN 0.684 nan 8.190 nan 0.000 0.432 9 I N 5.767 126.309 120.570 -0.047 0.000 2.418 9 I HA 0.530 4.700 4.170 -0.000 0.000 0.287 9 I C -0.884 175.190 176.117 -0.072 0.000 1.008 9 I CA -0.347 60.931 61.300 -0.037 0.000 1.104 9 I CB 1.685 39.737 38.000 0.086 0.000 1.264 9 I HN 0.347 nan 8.210 nan 0.000 0.438 10 L N 7.013 128.154 121.223 -0.136 0.000 2.381 10 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 10 L C -0.784 176.063 176.870 -0.038 0.000 0.997 10 L CA -0.696 54.059 54.840 -0.141 0.000 0.818 10 L CB 2.690 44.584 42.059 -0.274 0.000 1.310 10 L HN 0.437 nan 8.230 nan 0.000 0.416 11 I N 1.403 121.975 120.570 0.002 0.000 2.418 11 I HA 0.799 4.969 4.170 -0.000 0.000 0.287 11 I C 0.197 176.316 176.117 0.003 0.000 1.008 11 I CA -0.267 61.058 61.300 0.043 0.000 1.104 11 I CB 1.890 39.933 38.000 0.072 0.000 1.264 11 I HN 0.757 nan 8.210 nan 0.000 0.438 12 G N 4.541 113.346 108.800 0.008 0.000 2.489 12 G HA2 0.346 4.305 3.960 -0.000 0.000 0.305 12 G HA3 0.346 4.305 3.960 -0.000 0.000 0.305 12 G C -1.934 172.980 174.900 0.024 0.000 1.311 12 G CA -0.645 44.458 45.100 0.004 0.000 0.813 12 G HN 0.413 nan 8.290 nan 0.000 0.480 13 N N -0.345 118.371 118.700 0.027 0.000 2.362 13 N HA 0.569 5.309 4.740 -0.000 0.000 0.298 13 N C -0.592 174.983 175.510 0.108 0.000 1.048 13 N CA -0.619 52.464 53.050 0.055 0.000 0.858 13 N CB 1.931 40.445 38.487 0.045 0.000 1.218 13 N HN 0.308 nan 8.380 nan 0.000 0.488 14 L N 0.940 122.229 121.223 0.110 0.000 2.455 14 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 14 L C 1.782 178.766 176.870 0.190 0.000 1.174 14 L CA 0.572 55.496 54.840 0.140 0.000 0.869 14 L CB 0.308 42.419 42.059 0.088 0.000 1.130 14 L HN 0.828 nan 8.230 nan 0.000 0.474 15 G N 2.055 111.026 108.800 0.286 0.000 3.042 15 G HA2 0.467 4.427 3.960 -0.000 0.000 0.212 15 G HA3 0.467 4.427 3.960 -0.000 0.000 0.212 15 G C 0.324 175.266 174.900 0.069 0.000 1.166 15 G CA 0.747 46.026 45.100 0.299 0.000 0.767 15 G HN 0.790 nan 8.290 nan 0.000 0.546 16 A N -0.381 122.467 122.820 0.047 0.000 2.610 16 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 16 A C -1.357 176.233 177.584 0.011 0.000 1.086 16 A CA -0.732 51.305 52.037 -0.001 0.000 0.677 16 A CB 0.794 19.764 19.000 -0.051 0.000 1.278 16 A HN 0.001 nan 8.150 nan 0.000 0.414 17 D N 2.185 122.584 120.400 -0.001 0.000 2.449 17 D HA 0.283 4.923 4.640 -0.000 0.000 0.236 17 D C -1.945 174.350 176.300 -0.009 0.000 1.149 17 D CA 0.270 54.269 54.000 -0.002 0.000 0.878 17 D CB 0.468 41.263 40.800 -0.009 0.000 1.198 17 D HN 0.353 nan 8.370 nan 0.000 0.446 18 P HA 0.138 nan 4.420 nan 0.000 0.274 18 P C -0.633 176.650 177.300 -0.029 0.000 1.237 18 P CA -0.170 62.920 63.100 -0.016 0.000 0.793 18 P CB 1.107 32.800 31.700 -0.011 0.000 0.977 19 E N 0.891 121.067 120.200 -0.039 0.000 2.158 19 E HA 0.450 4.800 4.350 -0.000 0.000 0.271 19 E C -0.559 176.011 176.600 -0.050 0.000 0.911 19 E CA -0.643 55.729 56.400 -0.045 0.000 0.767 19 E CB 1.001 30.668 29.700 -0.054 0.000 1.120 19 E HN 0.318 nan 8.360 nan 0.000 0.405 20 I N 3.051 123.595 120.570 -0.043 0.000 2.498 20 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 20 I C -0.121 175.975 176.117 -0.035 0.000 1.032 20 I CA -0.639 60.635 61.300 -0.042 0.000 1.073 20 I CB 1.557 39.535 38.000 -0.036 0.000 1.251 20 I HN 0.483 nan 8.210 nan 0.000 0.426 21 R N 3.350 123.831 120.500 -0.032 0.000 2.774 21 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 21 R C -0.697 175.600 176.300 -0.006 0.000 1.000 21 R CA -1.007 55.081 56.100 -0.020 0.000 0.906 21 R CB 3.092 33.380 30.300 -0.021 0.000 1.227 21 R HN 0.504 nan 8.270 nan 0.000 0.468 22 R N 2.311 122.811 120.500 0.000 0.000 2.255 22 R HA 0.367 4.707 4.340 -0.000 0.000 0.326 22 R C -0.511 175.800 176.300 0.017 0.000 0.986 22 R CA -0.395 55.711 56.100 0.010 0.000 0.847 22 R CB 0.655 30.957 30.300 0.004 0.000 1.111 22 R HN 0.489 nan 8.270 nan 0.000 0.452 23 L N 2.802 124.045 121.223 0.033 0.000 2.479 23 L HA 0.139 4.479 4.340 -0.000 0.000 0.248 23 L C 1.347 178.230 176.870 0.022 0.000 1.205 23 L CA -0.632 54.229 54.840 0.036 0.000 0.817 23 L CB 0.438 42.534 42.059 0.062 0.000 1.162 23 L HN 0.687 nan 8.230 nan 0.000 0.486 24 N N -0.153 118.557 118.700 0.018 0.000 2.396 24 N HA -0.119 4.620 4.740 -0.000 0.000 0.180 24 N C 1.775 177.291 175.510 0.009 0.000 1.028 24 N CA 1.223 54.279 53.050 0.010 0.000 0.893 24 N CB -0.140 38.351 38.487 0.007 0.000 0.967 24 N HN 0.673 nan 8.380 nan 0.000 0.440 25 S N -0.869 114.837 115.700 0.011 0.000 2.474 25 S HA 0.056 4.525 4.470 -0.000 0.000 0.235 25 S C 1.619 176.226 174.600 0.012 0.000 0.997 25 S CA 1.100 59.305 58.200 0.008 0.000 0.949 25 S CB -0.143 63.060 63.200 0.005 0.000 0.766 25 S HN 0.422 nan 8.310 nan 0.000 0.517 26 G N 0.729 109.538 108.800 0.015 0.000 2.234 26 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 26 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 26 G C -0.305 174.607 174.900 0.019 0.000 0.997 26 G CA 0.076 45.184 45.100 0.015 0.000 0.623 26 G HN 0.562 nan 8.290 nan 0.000 0.514 27 D N 1.213 121.629 120.400 0.026 0.000 2.357 27 D HA 0.438 5.078 4.640 -0.000 0.000 0.242 27 D C 0.855 177.181 176.300 0.045 0.000 1.153 27 D CA 0.340 54.361 54.000 0.035 0.000 0.918 27 D CB 0.488 41.317 40.800 0.048 0.000 1.181 27 D HN 0.511 nan 8.370 nan 0.000 0.435 28 Q N -0.040 119.783 119.800 0.039 0.000 2.222 28 Q HA 0.583 4.923 4.340 -0.000 0.000 0.252 28 Q C -0.826 175.199 176.000 0.041 0.000 0.926 28 Q CA -0.788 55.031 55.803 0.028 0.000 0.899 28 Q CB 2.659 31.399 28.738 0.004 0.000 1.250 28 Q HN 0.202 nan 8.270 nan 0.000 0.441 29 V N 0.465 120.380 119.914 0.001 0.000 2.789 29 V HA 0.847 4.967 4.120 -0.000 0.000 0.311 29 V C -1.664 174.357 176.094 -0.122 0.000 1.073 29 V CA -0.500 61.748 62.300 -0.087 0.000 0.921 29 V CB 1.944 33.710 31.823 -0.095 0.000 1.009 29 V HN 0.854 nan 8.190 nan 0.000 0.426 30 A N 4.605 127.318 122.820 -0.179 0.000 2.342 30 A HA 0.857 5.177 4.320 -0.000 0.000 0.323 30 A C -0.737 176.746 177.584 -0.169 0.000 1.125 30 A CA -0.702 51.253 52.037 -0.136 0.000 0.785 30 A CB 0.875 19.818 19.000 -0.095 0.000 1.221 30 A HN 0.910 nan 8.150 nan 0.000 0.463 31 N N 0.769 119.397 118.700 -0.121 0.000 2.392 31 N HA 0.676 5.416 4.740 -0.000 0.000 0.283 31 N C -1.171 174.301 175.510 -0.064 0.000 1.003 31 N CA -0.261 52.727 53.050 -0.104 0.000 0.892 31 N CB 1.571 40.001 38.487 -0.095 0.000 1.193 31 N HN 0.448 nan 8.380 nan 0.000 0.487 32 L N 0.697 121.894 121.223 -0.043 0.000 2.350 32 L HA 0.618 4.958 4.340 -0.000 0.000 0.260 32 L C -0.151 176.738 176.870 0.031 0.000 1.015 32 L CA -0.816 54.020 54.840 -0.005 0.000 0.821 32 L CB 1.658 43.719 42.059 0.003 0.000 1.370 32 L HN 0.465 nan 8.230 nan 0.000 0.416 33 R N 1.601 122.144 120.500 0.072 0.000 2.502 33 R HA 0.745 5.085 4.340 -0.000 0.000 0.300 33 R C -1.821 174.649 176.300 0.283 0.000 0.984 33 R CA -0.448 55.741 56.100 0.149 0.000 0.882 33 R CB 1.109 31.441 30.300 0.053 0.000 1.180 33 R HN 0.515 nan 8.270 nan 0.000 0.444 34 I N 3.343 124.122 120.570 0.349 0.000 2.465 34 I HA 0.450 4.619 4.170 -0.000 0.000 0.291 34 I C -0.102 176.177 176.117 0.270 0.000 1.014 34 I CA -0.809 60.661 61.300 0.284 0.000 1.093 34 I CB 1.672 39.768 38.000 0.161 0.000 1.267 34 I HN 0.805 nan 8.210 nan 0.000 0.431 35 A N 4.919 127.717 122.820 -0.037 0.000 2.290 35 A HA 0.770 5.089 4.320 -0.000 0.000 0.310 35 A C 0.162 177.628 177.584 -0.197 0.000 1.202 35 A CA -0.319 51.397 52.037 -0.534 0.000 0.837 35 A CB 0.580 18.974 19.000 -1.009 0.000 1.139 35 A HN 0.775 nan 8.150 nan 0.000 0.509 36 T N -0.518 113.955 114.554 -0.135 0.000 2.924 36 T HA 0.823 5.173 4.350 -0.000 0.000 0.291 36 T C -0.194 174.448 174.700 -0.097 0.000 1.045 36 T CA -0.084 61.990 62.100 -0.043 0.000 1.015 36 T CB 1.509 70.430 68.868 0.089 0.000 1.103 36 T HN 1.480 nan 8.240 nan 0.000 0.496 37 S N 0.287 115.957 115.700 -0.050 0.000 2.595 37 S HA 0.758 5.228 4.470 -0.000 0.000 0.281 37 S C -1.290 173.328 174.600 0.031 0.000 1.117 37 S CA -0.916 57.264 58.200 -0.033 0.000 0.873 37 S CB 2.220 65.385 63.200 -0.058 0.000 1.108 37 S HN 1.043 nan 8.310 nan 0.000 0.477 38 E N 0.295 120.548 120.200 0.089 0.000 2.290 38 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 38 E C -1.436 175.322 176.600 0.264 0.000 0.889 38 E CA -0.458 56.037 56.400 0.158 0.000 0.760 38 E CB 2.154 31.949 29.700 0.159 0.000 1.206 38 E HN 0.635 nan 8.360 nan 0.000 0.419 39 S N 2.967 118.801 115.700 0.222 0.000 2.593 39 S HA 0.773 5.243 4.470 -0.000 0.000 0.297 39 S C -1.452 173.364 174.600 0.360 0.000 1.112 39 S CA -0.561 57.743 58.200 0.174 0.000 1.043 39 S CB 0.597 63.821 63.200 0.040 0.000 1.054 39 S HN 0.532 nan 8.310 nan 0.000 0.516 40 W N -0.310 120.986 121.300 -0.007 0.000 2.989 40 W HA 0.743 5.404 4.660 0.001 0.000 0.344 40 W C -0.742 175.775 176.519 -0.003 0.000 1.233 40 W CA -0.938 56.404 57.345 -0.005 0.000 1.187 40 W CB -0.129 29.329 29.460 -0.004 0.000 1.443 40 W HN 0.744 nan 8.180 nan 0.000 0.573 41 R N 0.897 121.477 120.500 0.133 0.000 3.029 41 R HA 0.902 5.242 4.340 -0.000 0.000 0.239 41 R C -0.752 175.641 176.300 0.155 0.000 1.351 41 R CA 0.164 56.276 56.100 0.021 0.000 1.052 41 R CB 0.645 30.960 30.300 0.024 0.000 1.354 41 R HN 1.011 nan 8.270 nan 0.000 0.499 49 K N 0.981 121.038 120.400 -0.572 0.000 2.375 49 K HA 0.810 5.130 4.320 -0.000 0.000 0.249 49 K C -0.503 175.646 176.600 -0.753 0.000 0.942 49 K CA -0.373 55.451 56.287 -0.773 0.000 0.806 49 K CB 2.275 34.008 32.500 -1.278 0.000 1.227 49 K HN 0.847 nan 8.250 nan 0.000 0.430 50 E N 2.116 122.037 120.200 -0.465 0.000 2.212 50 E HA 0.405 4.755 4.350 -0.000 0.000 0.268 50 E C -1.179 175.348 176.600 -0.121 0.000 0.902 50 E CA -0.929 55.329 56.400 -0.237 0.000 0.779 50 E CB 2.109 31.739 29.700 -0.118 0.000 1.172 50 E HN 0.558 nan 8.360 nan 0.000 0.409 51 R N 1.287 121.858 120.500 0.118 0.000 2.476 51 R HA 0.471 4.811 4.340 -0.000 0.000 0.305 51 R C -0.972 175.361 176.300 0.054 0.000 0.965 51 R CA -0.352 55.848 56.100 0.168 0.000 0.867 51 R CB 1.655 32.176 30.300 0.369 0.000 1.176 51 R HN 0.591 nan 8.270 nan 0.000 0.447 52 T N 2.998 117.528 114.554 -0.041 0.000 2.806 52 T HA 0.145 4.494 4.350 -0.000 0.000 0.290 52 T C -0.607 173.930 174.700 -0.272 0.000 0.966 52 T CA -0.256 61.714 62.100 -0.217 0.000 1.060 52 T CB 1.271 69.937 68.868 -0.337 0.000 0.927 52 T HN 0.446 nan 8.240 nan 0.000 0.485 53 E N 2.063 122.059 120.200 -0.339 0.000 2.166 53 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 53 E C -1.604 174.626 176.600 -0.616 0.000 0.941 53 E CA -0.624 55.562 56.400 -0.356 0.000 0.784 53 E CB 0.731 30.296 29.700 -0.225 0.000 1.115 53 E HN 0.548 nan 8.360 nan 0.000 0.399 54 W N 4.023 125.143 121.300 -0.300 0.000 2.433 54 W HA 0.365 5.024 4.660 -0.001 0.000 0.315 54 W C -0.038 176.246 176.519 -0.392 0.000 1.087 54 W CA -0.592 56.612 57.345 -0.235 0.000 1.205 54 W CB 1.114 30.514 29.460 -0.099 0.000 1.288 54 W HN 0.402 nan 8.180 nan 0.000 0.504 55 H N 2.447 121.671 119.070 0.257 0.000 2.489 55 H HA 0.272 4.828 4.556 -0.000 0.000 0.343 55 H C -1.039 174.368 175.328 0.131 0.000 1.086 55 H CA -0.937 55.196 56.048 0.142 0.000 1.198 55 H CB 1.680 31.485 29.762 0.073 0.000 1.490 55 H HN 0.362 nan 8.280 nan 0.000 0.504 56 N N 2.868 121.678 118.700 0.184 0.000 2.437 56 N HA 0.209 4.949 4.740 -0.000 0.000 0.259 56 N C -0.597 174.953 175.510 0.067 0.000 0.983 56 N CA -0.477 52.634 53.050 0.101 0.000 0.937 56 N CB 1.112 39.634 38.487 0.058 0.000 1.122 56 N HN 0.308 nan 8.380 nan 0.000 0.499 57 I N 2.559 123.148 120.570 0.032 0.000 2.377 57 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 57 I C -0.230 175.840 176.117 -0.080 0.000 0.987 57 I CA -1.059 60.232 61.300 -0.015 0.000 1.185 57 I CB 1.265 39.251 38.000 -0.023 0.000 1.341 57 I HN 0.162 nan 8.210 nan 0.000 0.455 58 V N 7.317 127.151 119.914 -0.133 0.000 2.444 58 V HA 0.503 4.623 4.120 -0.000 0.000 0.294 58 V C -0.005 175.852 176.094 -0.395 0.000 1.022 58 V CA -0.498 61.628 62.300 -0.291 0.000 0.850 58 V CB 2.052 33.686 31.823 -0.316 0.000 0.992 58 V HN 0.445 nan 8.190 nan 0.000 0.426 59 I N 4.731 125.037 120.570 -0.440 0.000 2.382 59 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 59 I C -0.052 175.812 176.117 -0.423 0.000 1.002 59 I CA -0.127 60.978 61.300 -0.325 0.000 1.135 59 I CB 1.638 39.538 38.000 -0.166 0.000 1.288 59 I HN 0.504 nan 8.210 nan 0.000 0.448 60 F N 2.111 122.033 119.950 -0.047 0.000 2.714 60 F HA 0.129 4.656 4.527 0.000 0.000 0.294 60 F C 1.486 177.219 175.800 -0.112 0.000 1.120 60 F CA -0.218 57.743 58.000 -0.066 0.000 1.398 60 F CB -0.107 38.860 39.000 -0.055 0.000 1.120 60 F HN 0.417 nan 8.300 nan 0.000 0.589 61 N N 2.248 120.967 118.700 0.031 0.000 2.429 61 N HA -0.094 4.646 4.740 -0.000 0.000 0.271 61 N C 0.934 176.402 175.510 -0.070 0.000 1.272 61 N CA 0.524 53.531 53.050 -0.071 0.000 0.921 61 N CB 0.480 38.940 38.487 -0.044 0.000 1.128 61 N HN 0.408 nan 8.380 nan 0.000 0.481 62 E N 2.774 122.910 120.200 -0.106 0.000 2.152 62 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 62 E C 0.728 177.309 176.600 -0.033 0.000 0.983 62 E CA 0.636 57.001 56.400 -0.059 0.000 0.818 62 E CB 0.168 29.833 29.700 -0.058 0.000 0.758 62 E HN 0.586 nan 8.360 nan 0.000 0.467 63 N N 0.788 119.469 118.700 -0.032 0.000 2.223 63 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 63 N C 1.769 177.284 175.510 0.009 0.000 1.016 63 N CA 0.853 53.904 53.050 0.002 0.000 0.863 63 N CB -0.054 38.442 38.487 0.016 0.000 0.983 63 N HN 0.198 nan 8.380 nan 0.000 0.429 64 L N -0.220 121.000 121.223 -0.005 0.000 2.270 64 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 64 L C 1.978 178.846 176.870 -0.003 0.000 1.104 64 L CA 0.199 55.039 54.840 0.001 0.000 0.804 64 L CB -0.123 41.929 42.059 -0.012 0.000 0.937 64 L HN -0.069 nan 8.230 nan 0.000 0.450 65 V N 0.982 120.884 119.914 -0.019 0.000 2.332 65 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 65 V C 3.141 179.233 176.094 -0.004 0.000 1.055 65 V CA 2.462 64.748 62.300 -0.024 0.000 1.038 65 V CB -1.006 30.797 31.823 -0.033 0.000 0.651 65 V HN 0.566 nan 8.190 nan 0.000 0.450 66 K N -0.404 120.001 120.400 0.008 0.000 2.097 66 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 66 K C 2.159 178.792 176.600 0.054 0.000 1.049 66 K CA 1.799 58.097 56.287 0.019 0.000 0.933 66 K CB -1.151 31.365 32.500 0.026 0.000 0.717 66 K HN 0.380 nan 8.250 nan 0.000 0.442 67 V N 1.043 121.011 119.914 0.090 0.000 2.343 67 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 67 V C 2.512 178.699 176.094 0.155 0.000 1.051 67 V CA 1.817 64.225 62.300 0.180 0.000 1.036 67 V CB -0.329 31.570 31.823 0.127 0.000 0.654 67 V HN 0.407 nan 8.190 nan 0.000 0.451 68 V N -0.137 119.818 119.914 0.069 0.000 2.295 68 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 68 V C 2.424 178.527 176.094 0.016 0.000 1.049 68 V CA 2.197 64.521 62.300 0.041 0.000 1.024 68 V CB -0.723 31.101 31.823 0.002 0.000 0.648 68 V HN 0.600 nan 8.190 nan 0.000 0.447 69 E N -0.182 120.013 120.200 -0.009 0.000 2.058 69 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 69 E C 2.325 178.866 176.600 -0.099 0.000 0.997 69 E CA 1.689 58.062 56.400 -0.044 0.000 0.801 69 E CB -0.149 29.524 29.700 -0.045 0.000 0.746 69 E HN 0.685 nan 8.360 nan 0.000 0.450 70 Q N -1.310 118.396 119.800 -0.156 0.000 2.269 70 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 70 Q C 0.956 176.523 176.000 -0.723 0.000 0.946 70 Q CA 0.865 56.406 55.803 -0.438 0.000 0.877 70 Q CB 0.363 28.787 28.738 -0.524 0.000 0.963 70 Q HN 0.393 nan 8.270 nan 0.000 0.472 71 Y N -1.005 119.295 120.300 0.000 0.000 2.494 71 Y HA 0.253 4.803 4.550 -0.000 0.000 0.271 71 Y C 0.498 176.401 175.900 0.004 0.000 1.113 71 Y CA -0.386 57.716 58.100 0.003 0.000 1.240 71 Y CB 1.066 39.529 38.460 0.006 0.000 1.268 71 Y HN -0.115 nan 8.280 nan 0.000 0.510 72 L N 2.928 124.221 121.223 0.118 0.000 2.334 72 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 72 L C -0.315 176.583 176.870 0.046 0.000 1.075 72 L CA -0.488 54.403 54.840 0.084 0.000 0.804 72 L CB 1.435 43.535 42.059 0.067 0.000 1.174 72 L HN 0.081 nan 8.230 nan 0.000 0.438 73 K N 1.365 121.792 120.400 0.046 0.000 2.499 73 K HA 0.401 4.721 4.320 -0.000 0.000 0.277 73 K C -1.140 175.483 176.600 0.038 0.000 1.025 73 K CA -1.173 55.133 56.287 0.032 0.000 0.900 73 K CB 1.743 34.259 32.500 0.028 0.000 1.494 73 K HN 0.250 nan 8.250 nan 0.000 0.442 74 K N -0.018 120.402 120.400 0.033 0.000 2.511 74 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 74 K C 0.671 177.302 176.600 0.051 0.000 1.008 74 K CA 1.997 58.310 56.287 0.044 0.000 1.050 74 K CB -0.346 32.174 32.500 0.033 0.000 0.889 74 K HN 0.861 nan 8.250 nan 0.000 0.484 75 G N 2.169 111.009 108.800 0.067 0.000 2.258 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.233 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.233 75 G C -0.042 174.891 174.900 0.055 0.000 1.006 75 G CA 0.173 45.309 45.100 0.061 0.000 0.620 75 G HN 0.657 nan 8.290 nan 0.000 0.511 76 S N 1.201 116.933 115.700 0.054 0.000 2.552 76 S HA 0.342 4.812 4.470 -0.000 0.000 0.289 76 S C 0.406 175.036 174.600 0.049 0.000 1.304 76 S CA 0.445 58.676 58.200 0.051 0.000 1.063 76 S CB 1.335 64.569 63.200 0.057 0.000 0.848 76 S HN 0.573 nan 8.310 nan 0.000 0.499 77 K N 3.241 123.666 120.400 0.041 0.000 2.227 77 K HA 0.518 4.838 4.320 -0.000 0.000 0.280 77 K C -0.275 176.352 176.600 0.044 0.000 1.041 77 K CA -0.451 55.859 56.287 0.039 0.000 0.905 77 K CB 0.276 32.794 32.500 0.031 0.000 1.068 77 K HN 0.684 nan 8.250 nan 0.000 0.470 78 I N 0.711 121.310 120.570 0.047 0.000 2.934 78 I HA 0.466 4.636 4.170 -0.000 0.000 0.306 78 I C -1.521 174.649 176.117 0.088 0.000 1.110 78 I CA -1.296 60.039 61.300 0.059 0.000 1.019 78 I CB 1.605 39.625 38.000 0.032 0.000 1.227 78 I HN 0.574 nan 8.210 nan 0.000 0.434 79 Y N 5.641 125.931 120.300 -0.016 0.000 2.360 79 Y HA 0.794 5.344 4.550 -0.000 0.000 0.337 79 Y C -1.011 174.876 175.900 -0.021 0.000 1.039 79 Y CA -1.039 57.048 58.100 -0.023 0.000 1.109 79 Y CB 1.511 39.958 38.460 -0.022 0.000 1.201 79 Y HN 0.682 nan 8.280 nan 0.000 0.458 80 I N 2.629 122.727 120.570 -0.786 0.000 2.722 80 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 80 I C -1.633 173.998 176.117 -0.809 0.000 1.161 80 I CA -0.967 59.899 61.300 -0.723 0.000 1.032 80 I CB 2.350 40.166 38.000 -0.307 0.000 1.244 80 I HN 0.715 nan 8.210 nan 0.000 0.421 81 E N 3.681 123.525 120.200 -0.594 0.000 2.176 81 E HA 0.797 5.147 4.350 -0.000 0.000 0.267 81 E C -0.691 175.820 176.600 -0.149 0.000 0.893 81 E CA -0.738 55.487 56.400 -0.291 0.000 0.761 81 E CB 1.709 31.330 29.700 -0.132 0.000 1.133 81 E HN 1.066 nan 8.360 nan 0.000 0.409 82 G N 2.670 111.414 108.800 -0.093 0.000 2.846 82 G HA2 0.284 4.244 3.960 -0.000 0.000 0.299 82 G HA3 0.284 4.244 3.960 -0.000 0.000 0.299 82 G C -1.518 173.377 174.900 -0.009 0.000 1.242 82 G CA -0.545 44.531 45.100 -0.040 0.000 0.800 82 G HN 0.516 nan 8.290 nan 0.000 0.538 83 Q N -0.484 119.324 119.800 0.014 0.000 2.372 83 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 83 Q C -1.422 174.602 176.000 0.040 0.000 1.078 83 Q CA -0.743 55.077 55.803 0.029 0.000 0.806 83 Q CB 2.227 30.990 28.738 0.042 0.000 1.332 83 Q HN 0.449 nan 8.270 nan 0.000 0.435 84 L N 3.061 124.309 121.223 0.042 0.000 2.367 84 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 84 L C -0.246 176.664 176.870 0.066 0.000 1.129 84 L CA 0.102 54.975 54.840 0.054 0.000 0.839 84 L CB 0.937 43.026 42.059 0.050 0.000 1.133 84 L HN 0.655 nan 8.230 nan 0.000 0.453 85 Q N 2.357 122.206 119.800 0.082 0.000 2.305 85 Q HA 0.398 4.738 4.340 -0.000 0.000 0.271 85 Q C -1.172 174.896 176.000 0.114 0.000 1.046 85 Q CA -0.620 55.240 55.803 0.095 0.000 0.798 85 Q CB 2.803 31.606 28.738 0.108 0.000 1.286 85 Q HN 0.488 nan 8.270 nan 0.000 0.435 86 T N 3.135 117.763 114.554 0.122 0.000 2.758 86 T HA 0.446 4.796 4.350 -0.000 0.000 0.285 86 T C -0.388 174.430 174.700 0.198 0.000 0.981 86 T CA -0.669 61.530 62.100 0.166 0.000 0.965 86 T CB 0.485 69.443 68.868 0.150 0.000 0.927 86 T HN 0.495 nan 8.240 nan 0.000 0.448 87 R N 1.930 122.564 120.500 0.224 0.000 2.787 87 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 87 R C -0.693 175.738 176.300 0.219 0.000 0.993 87 R CA -1.170 55.054 56.100 0.207 0.000 0.993 87 R CB 1.775 32.184 30.300 0.181 0.000 1.155 87 R HN 0.351 nan 8.270 nan 0.000 0.486 88 K N 2.226 122.689 120.400 0.105 0.000 2.138 88 K HA 0.389 4.709 4.320 -0.000 0.000 0.263 88 K C -1.232 175.381 176.600 0.021 0.000 0.965 88 K CA -0.726 55.469 56.287 -0.153 0.000 0.868 88 K CB 1.076 33.453 32.500 -0.204 0.000 1.083 88 K HN 0.734 nan 8.250 nan 0.000 0.443 89 W N 1.809 122.974 121.300 -0.226 0.000 3.042 89 W HA 0.394 5.054 4.660 0.000 0.000 0.342 89 W C -1.648 174.784 176.519 -0.144 0.000 1.240 89 W CA -0.841 56.424 57.345 -0.134 0.000 1.166 89 W CB 0.508 29.919 29.460 -0.082 0.000 1.469 89 W HN 0.352 nan 8.180 nan 0.000 0.579 90 Q N 2.147 122.017 119.800 0.117 0.000 2.316 90 Q HA 0.220 4.559 4.340 -0.000 0.000 0.264 90 Q C 0.069 176.166 176.000 0.161 0.000 0.987 90 Q CA -0.279 55.508 55.803 -0.026 0.000 0.852 90 Q CB 2.104 30.839 28.738 -0.006 0.000 1.287 90 Q HN 0.365 nan 8.270 nan 0.000 0.448 91 D N 0.380 120.792 120.400 0.020 0.000 2.447 91 D HA -0.031 4.609 4.640 -0.000 0.000 0.265 91 D C 0.514 176.879 176.300 0.107 0.000 1.250 91 D CA -0.123 53.984 54.000 0.178 0.000 1.046 91 D CB 0.603 41.459 40.800 0.093 0.000 1.095 91 D HN 0.482 nan 8.370 nan 0.000 0.555 92 Q N -0.936 118.926 119.800 0.104 0.000 2.217 92 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 92 Q C 0.772 176.793 176.000 0.035 0.000 0.988 92 Q CA 1.800 57.640 55.803 0.061 0.000 0.878 92 Q CB -0.434 28.336 28.738 0.053 0.000 0.909 92 Q HN 0.538 nan 8.270 nan 0.000 0.424 93 N N -1.432 117.281 118.700 0.022 0.000 2.276 93 N HA 0.166 4.906 4.740 -0.000 0.000 0.212 93 N C 0.384 175.891 175.510 -0.005 0.000 1.127 93 N CA 0.371 53.425 53.050 0.007 0.000 0.834 93 N CB 1.195 39.682 38.487 0.002 0.000 1.014 93 N HN 0.283 nan 8.380 nan 0.000 0.491 94 G N 0.402 109.199 108.800 -0.004 0.000 2.162 94 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 94 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 94 G C -0.302 174.566 174.900 -0.053 0.000 0.976 94 G CA -0.284 44.804 45.100 -0.019 0.000 0.655 94 G HN 0.316 nan 8.290 nan 0.000 0.533 95 N N 1.432 120.087 118.700 -0.075 0.000 2.530 95 N HA 0.346 5.086 4.740 -0.000 0.000 0.277 95 N C -0.343 175.037 175.510 -0.216 0.000 1.168 95 N CA -0.293 52.689 53.050 -0.114 0.000 0.979 95 N CB 0.688 39.116 38.487 -0.098 0.000 1.141 95 N HN 0.152 nan 8.380 nan 0.000 0.459 96 D N 1.639 121.904 120.400 -0.225 0.000 2.425 96 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 96 D C 0.496 176.466 176.300 -0.551 0.000 1.147 96 D CA 0.447 54.217 54.000 -0.383 0.000 0.879 96 D CB 0.965 41.605 40.800 -0.268 0.000 1.179 96 D HN 0.154 nan 8.370 nan 0.000 0.456 97 R N 1.706 121.611 120.500 -0.991 0.000 2.867 97 R HA 0.528 4.868 4.340 -0.000 0.000 0.268 97 R C -0.969 174.545 176.300 -1.311 0.000 1.014 97 R CA -0.820 54.614 56.100 -1.110 0.000 0.946 97 R CB 1.157 30.414 30.300 -1.740 0.000 1.208 97 R HN 0.410 nan 8.270 nan 0.000 0.477 98 Y N -0.914 119.169 120.300 -0.363 0.000 2.512 98 Y HA 0.460 5.010 4.550 -0.000 0.000 0.348 98 Y C -0.118 175.929 175.900 0.245 0.000 0.990 98 Y CA -0.583 57.500 58.100 -0.028 0.000 1.033 98 Y CB 2.884 41.333 38.460 -0.018 0.000 1.259 98 Y HN 0.348 nan 8.280 nan 0.000 0.461 99 T N 1.580 116.406 114.554 0.455 0.000 2.991 99 T HA 0.361 4.711 4.350 -0.000 0.000 0.303 99 T C -0.786 174.059 174.700 0.241 0.000 1.015 99 T CA -0.839 61.475 62.100 0.357 0.000 1.007 99 T CB 1.236 70.308 68.868 0.340 0.000 1.034 99 T HN 0.496 nan 8.240 nan 0.000 0.446 100 T N 4.038 118.702 114.554 0.183 0.000 2.767 100 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 100 T C -0.142 174.630 174.700 0.120 0.000 0.963 100 T CA -0.643 61.542 62.100 0.141 0.000 1.019 100 T CB 1.044 69.983 68.868 0.119 0.000 0.923 100 T HN 0.533 nan 8.240 nan 0.000 0.468 101 E N 1.552 121.816 120.200 0.107 0.000 2.369 101 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 101 E C -0.993 175.654 176.600 0.077 0.000 0.909 101 E CA -0.951 55.501 56.400 0.087 0.000 0.775 101 E CB 1.780 31.523 29.700 0.070 0.000 1.270 101 E HN 0.349 nan 8.360 nan 0.000 0.445 102 I N 1.905 122.511 120.570 0.059 0.000 2.304 102 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 102 I C -0.757 175.369 176.117 0.015 0.000 1.018 102 I CA -0.284 61.036 61.300 0.033 0.000 1.260 102 I CB 1.066 39.070 38.000 0.006 0.000 1.390 102 I HN 0.155 nan 8.210 nan 0.000 0.475 103 V N 7.595 127.530 119.914 0.035 0.000 2.495 103 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 103 V C -0.372 175.755 176.094 0.055 0.000 1.031 103 V CA -0.695 61.639 62.300 0.056 0.000 0.871 103 V CB 1.794 33.707 31.823 0.149 0.000 0.988 103 V HN 0.316 nan 8.190 nan 0.000 0.432 104 L N 5.403 126.646 121.223 0.034 0.000 2.301 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 104 L C 0.478 177.430 176.870 0.136 0.000 1.022 104 L CA 0.126 54.991 54.840 0.042 0.000 0.854 104 L CB 1.112 43.160 42.059 -0.020 0.000 1.226 104 L HN 0.595 nan 8.230 nan 0.000 0.429 105 Q N 1.990 121.888 119.800 0.163 0.000 2.471 105 Q HA 0.200 4.540 4.340 -0.000 0.000 0.223 105 Q C -0.043 176.022 176.000 0.108 0.000 1.045 105 Q CA -0.402 55.519 55.803 0.197 0.000 0.956 105 Q CB 0.758 29.569 28.738 0.122 0.000 1.249 105 Q HN 0.386 nan 8.270 nan 0.000 0.549 106 K N 0.620 121.046 120.400 0.043 0.000 2.524 106 K HA -0.108 4.212 4.320 -0.000 0.000 0.279 106 K C -0.365 176.154 176.600 -0.135 0.000 0.993 106 K CA 0.500 56.658 56.287 -0.215 0.000 1.030 106 K CB -0.107 32.216 32.500 -0.296 0.000 0.891 106 K HN 0.504 nan 8.250 nan 0.000 0.488 107 Y N -1.498 118.834 120.300 0.052 0.000 4.819 107 Y HA -0.372 4.178 4.550 0.000 0.000 0.230 107 Y C 0.311 176.233 175.900 0.038 0.000 1.009 107 Y CA 0.681 58.804 58.100 0.039 0.000 1.971 107 Y CB -1.443 37.034 38.460 0.029 0.000 1.587 107 Y HN 0.558 nan 8.280 nan 0.000 0.587 108 R N 0.209 120.777 120.500 0.114 0.000 2.930 108 R HA 0.773 5.113 4.340 -0.000 0.000 0.257 108 R C 0.712 177.043 176.300 0.052 0.000 1.107 108 R CA -0.505 55.650 56.100 0.091 0.000 0.999 108 R CB 1.504 31.859 30.300 0.091 0.000 1.209 108 R HN 0.466 nan 8.270 nan 0.000 0.486 109 G N 0.740 109.564 108.800 0.039 0.000 2.781 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.683 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.683 109 G C -1.150 173.754 174.900 0.007 0.000 1.390 109 G CA -0.650 44.454 45.100 0.007 0.000 0.850 109 G HN 0.538 nan 8.290 nan 0.000 0.557 110 E N -1.137 119.044 120.200 -0.032 0.000 2.383 110 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 110 E C -0.839 175.708 176.600 -0.089 0.000 0.918 110 E CA -0.929 55.470 56.400 -0.001 0.000 0.764 110 E CB 2.929 32.697 29.700 0.112 0.000 1.252 110 E HN 0.776 nan 8.360 nan 0.000 0.449 111 L N 1.492 122.712 121.223 -0.005 0.000 2.588 111 L HA 0.324 4.664 4.340 -0.000 0.000 0.263 111 L C -1.873 175.048 176.870 0.084 0.000 0.935 111 L CA -0.466 54.364 54.840 -0.017 0.000 0.891 111 L CB 1.755 43.796 42.059 -0.030 0.000 1.318 111 L HN 0.464 nan 8.230 nan 0.000 0.409 112 Q N 5.296 125.191 119.800 0.158 0.000 2.321 112 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 112 Q C -1.032 175.019 176.000 0.085 0.000 1.032 112 Q CA -0.547 55.337 55.803 0.135 0.000 0.784 112 Q CB 2.801 31.655 28.738 0.194 0.000 1.264 112 Q HN 0.693 nan 8.270 nan 0.000 0.448 113 M N 3.162 122.775 119.600 0.023 0.000 2.211 113 M HA 0.259 4.739 4.480 -0.000 0.000 0.356 113 M C 0.825 177.129 176.300 0.007 0.000 1.216 113 M CA 0.173 55.479 55.300 0.010 0.000 1.134 113 M CB 0.697 33.277 32.600 -0.033 0.000 1.564 113 M HN 0.447 nan 8.290 nan 0.000 0.463 114 L N 0.685 121.920 121.223 0.020 0.000 2.766 114 L HA 0.218 4.558 4.340 -0.000 0.000 0.242 114 L C 0.230 177.103 176.870 0.006 0.000 1.136 114 L CA -0.180 54.668 54.840 0.013 0.000 0.933 114 L CB -0.021 42.055 42.059 0.028 0.000 1.241 114 L HN 0.683 nan 8.230 nan 0.000 0.522 115 D N 0.000 120.405 120.400 0.008 0.000 6.856 115 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 115 D CA 0.000 54.006 54.000 0.009 0.000 0.868 115 D CB 0.000 40.812 40.800 0.020 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683