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 3hnj_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWLLIG AIHDALHLAN EGKVKEAQKA AELLKAICNA DATA SEQUENCE CHQKYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.350 120.751 120.400 0.002 0.000 2.377 2 D HA 0.364 4.994 4.640 -0.017 0.000 0.245 2 D C 1.201 177.513 176.300 0.021 0.000 1.196 2 D CA -0.556 53.449 54.000 0.008 0.000 0.962 2 D CB 0.491 41.295 40.800 0.008 0.000 1.127 2 D HN 0.415 nan 8.370 nan 0.000 0.471 3 L N -0.156 121.089 121.223 0.036 0.000 2.012 3 L HA -0.226 4.104 4.340 -0.017 0.000 0.210 3 L C 2.098 179.013 176.870 0.076 0.000 1.073 3 L CA 1.809 56.693 54.840 0.073 0.000 0.748 3 L CB -0.374 41.748 42.059 0.105 0.000 0.891 3 L HN 0.560 nan 8.230 nan 0.000 0.431 4 E N -0.363 119.868 120.200 0.053 0.000 2.077 4 E HA -0.248 4.092 4.350 -0.017 0.000 0.193 4 E C 1.732 178.357 176.600 0.042 0.000 0.989 4 E CA 1.490 57.917 56.400 0.046 0.000 0.800 4 E CB -0.049 29.667 29.700 0.027 0.000 0.746 4 E HN 0.517 nan 8.360 nan 0.000 0.452 5 D N 0.438 120.857 120.400 0.031 0.000 2.117 5 D HA -0.120 4.510 4.640 -0.017 0.000 0.197 5 D C 1.644 177.962 176.300 0.030 0.000 0.987 5 D CA 0.769 54.784 54.000 0.025 0.000 0.829 5 D CB -0.323 40.486 40.800 0.014 0.000 0.961 5 D HN 0.090 nan 8.370 nan 0.000 0.460 6 N N 0.083 118.803 118.700 0.033 0.000 2.188 6 N HA -0.079 4.651 4.740 -0.017 0.000 0.184 6 N C 1.777 177.329 175.510 0.068 0.000 1.018 6 N CA 0.636 53.706 53.050 0.034 0.000 0.858 6 N CB -0.133 38.362 38.487 0.012 0.000 0.989 6 N HN 0.182 nan 8.380 nan 0.000 0.426 7 M N 1.149 120.807 119.600 0.096 0.000 2.175 7 M HA -0.046 4.424 4.480 -0.017 0.000 0.264 7 M C 1.776 178.130 176.300 0.090 0.000 1.063 7 M CA 1.109 56.484 55.300 0.124 0.000 1.119 7 M CB -0.930 31.754 32.600 0.140 0.000 1.377 7 M HN 0.175 nan 8.290 nan 0.000 0.415 8 E N -0.459 119.778 120.200 0.063 0.000 2.077 8 E HA -0.144 4.196 4.350 -0.017 0.000 0.193 8 E C 1.941 178.567 176.600 0.043 0.000 0.989 8 E CA 1.743 58.171 56.400 0.047 0.000 0.800 8 E CB -0.125 29.595 29.700 0.033 0.000 0.746 8 E HN 0.466 nan 8.360 nan 0.000 0.452 9 T N 1.478 116.056 114.554 0.040 0.000 2.708 9 T HA -0.139 4.201 4.350 -0.017 0.000 0.266 9 T C 1.728 176.452 174.700 0.040 0.000 1.037 9 T CA 0.699 62.819 62.100 0.032 0.000 1.146 9 T CB -0.144 68.738 68.868 0.024 0.000 0.865 9 T HN -0.020 nan 8.240 nan 0.000 0.435 10 L N 1.734 122.991 121.223 0.056 0.000 2.017 10 L HA -0.035 4.295 4.340 -0.017 0.000 0.208 10 L C 2.317 179.223 176.870 0.060 0.000 1.073 10 L CA 1.604 56.483 54.840 0.065 0.000 0.745 10 L CB -1.457 40.659 42.059 0.095 0.000 0.894 10 L HN 0.222 nan 8.230 nan 0.000 0.432 11 N N -0.351 118.390 118.700 0.067 0.000 2.058 11 N HA -0.189 4.541 4.740 -0.017 0.000 0.191 11 N C 1.474 177.010 175.510 0.044 0.000 1.037 11 N CA 1.546 54.633 53.050 0.061 0.000 0.848 11 N CB -0.052 38.475 38.487 0.066 0.000 1.021 11 N HN 0.260 nan 8.380 nan 0.000 0.422 12 D N -0.383 120.040 120.400 0.038 0.000 2.123 12 D HA -0.100 4.530 4.640 -0.017 0.000 0.196 12 D C 1.439 177.754 176.300 0.025 0.000 0.992 12 D CA 1.100 55.117 54.000 0.028 0.000 0.833 12 D CB -0.586 40.228 40.800 0.024 0.000 0.954 12 D HN 0.401 nan 8.370 nan 0.000 0.455 13 N N -0.310 118.406 118.700 0.027 0.000 2.331 13 N HA -0.058 4.672 4.740 -0.017 0.000 0.180 13 N C 1.505 177.029 175.510 0.024 0.000 1.019 13 N CA 0.065 53.129 53.050 0.023 0.000 0.881 13 N CB 0.005 38.505 38.487 0.021 0.000 0.972 13 N HN -0.007 nan 8.380 nan 0.000 0.435 14 L N 1.438 122.678 121.223 0.029 0.000 2.046 14 L HA -0.083 4.247 4.340 -0.017 0.000 0.208 14 L C 1.816 178.701 176.870 0.024 0.000 1.077 14 L CA 1.728 56.585 54.840 0.028 0.000 0.747 14 L CB -0.387 41.692 42.059 0.033 0.000 0.896 14 L HN 0.022 nan 8.230 nan 0.000 0.432 15 K N -0.859 119.556 120.400 0.024 0.000 2.057 15 K HA -0.072 4.238 4.320 -0.017 0.000 0.207 15 K C 2.065 178.675 176.600 0.017 0.000 1.049 15 K CA 1.378 57.677 56.287 0.021 0.000 0.931 15 K CB -0.532 31.981 32.500 0.022 0.000 0.714 15 K HN 0.259 nan 8.250 nan 0.000 0.440 16 V N 1.877 121.801 119.914 0.017 0.000 2.332 16 V HA -0.245 3.865 4.120 -0.017 0.000 0.248 16 V C 2.317 178.419 176.094 0.013 0.000 1.055 16 V CA 1.563 63.871 62.300 0.014 0.000 1.038 16 V CB -0.411 31.420 31.823 0.013 0.000 0.651 16 V HN 0.214 nan 8.190 nan 0.000 0.450 17 I N -0.092 120.486 120.570 0.015 0.000 2.252 17 I HA -0.236 3.924 4.170 -0.017 0.000 0.245 17 I C 2.499 178.624 176.117 0.013 0.000 1.102 17 I CA 1.581 62.889 61.300 0.014 0.000 1.385 17 I CB -0.510 37.499 38.000 0.015 0.000 1.064 17 I HN 0.344 nan 8.210 nan 0.000 0.414 18 E N 0.952 121.161 120.200 0.014 0.000 2.130 18 E HA -0.254 4.086 4.350 -0.017 0.000 0.196 18 E C 1.890 178.497 176.600 0.011 0.000 0.998 18 E CA 1.299 57.707 56.400 0.013 0.000 0.806 18 E CB -0.077 29.631 29.700 0.014 0.000 0.738 18 E HN 0.410 nan 8.360 nan 0.000 0.459 19 K N -0.002 120.405 120.400 0.011 0.000 2.374 19 K HA 0.212 4.522 4.320 -0.017 0.000 0.196 19 K C 0.177 176.783 176.600 0.009 0.000 1.023 19 K CA -0.163 56.130 56.287 0.010 0.000 1.103 19 K CB 0.693 33.199 32.500 0.010 0.000 0.848 19 K HN 0.013 nan 8.250 nan 0.000 0.528 20 A N 1.334 124.160 122.820 0.010 0.000 2.445 20 A HA 0.008 4.318 4.320 -0.017 0.000 0.242 20 A C 0.228 177.817 177.584 0.008 0.000 1.075 20 A CA -0.066 51.977 52.037 0.009 0.000 0.777 20 A CB 0.330 19.335 19.000 0.009 0.000 1.013 20 A HN 0.057 nan 8.150 nan 0.000 0.493 21 D N -0.172 120.232 120.400 0.007 0.000 2.290 21 D HA 0.040 4.670 4.640 -0.017 0.000 0.224 21 D C 0.689 176.994 176.300 0.007 0.000 0.967 21 D CA 1.445 55.449 54.000 0.007 0.000 0.893 21 D CB 0.027 40.831 40.800 0.006 0.000 1.037 21 D HN 0.855 nan 8.370 nan 0.000 0.477 22 N N -1.190 117.515 118.700 0.007 0.000 2.525 22 N HA 0.477 5.207 4.740 -0.017 0.000 0.288 22 N C 0.653 176.168 175.510 0.008 0.000 1.242 22 N CA -0.278 52.777 53.050 0.007 0.000 0.905 22 N CB 1.745 40.236 38.487 0.007 0.000 1.258 22 N HN -0.143 nan 8.380 nan 0.000 0.551 23 A N 0.173 122.998 122.820 0.009 0.000 1.902 23 A HA -0.064 4.246 4.320 -0.017 0.000 0.217 23 A C 2.235 179.825 177.584 0.009 0.000 1.181 23 A CA 1.976 54.019 52.037 0.010 0.000 0.623 23 A CB -1.736 17.270 19.000 0.011 0.000 0.818 23 A HN 0.837 nan 8.150 nan 0.000 0.443 24 A N -0.875 121.949 122.820 0.008 0.000 1.908 24 A HA -0.239 4.071 4.320 -0.017 0.000 0.218 24 A C 2.155 179.743 177.584 0.006 0.000 1.181 24 A CA 1.700 53.740 52.037 0.006 0.000 0.627 24 A CB -0.581 18.422 19.000 0.005 0.000 0.818 24 A HN 0.644 nan 8.150 nan 0.000 0.445 25 Q N -0.615 119.189 119.800 0.006 0.000 2.050 25 Q HA -0.122 4.208 4.340 -0.017 0.000 0.202 25 Q C 2.267 178.272 176.000 0.007 0.000 0.980 25 Q CA 1.698 57.505 55.803 0.007 0.000 0.840 25 Q CB -0.384 28.358 28.738 0.007 0.000 0.898 25 Q HN 0.510 nan 8.270 nan 0.000 0.424 26 V N 1.441 121.360 119.914 0.008 0.000 2.295 26 V HA -0.268 3.842 4.120 -0.017 0.000 0.246 26 V C 2.204 178.303 176.094 0.008 0.000 1.049 26 V CA 1.745 64.050 62.300 0.009 0.000 1.024 26 V CB -0.414 31.415 31.823 0.011 0.000 0.648 26 V HN 0.315 nan 8.190 nan 0.000 0.447 27 K N -0.323 120.081 120.400 0.006 0.000 2.032 27 K HA -0.260 4.050 4.320 -0.017 0.000 0.209 27 K C 1.984 178.584 176.600 0.000 0.000 1.048 27 K CA 2.062 58.351 56.287 0.003 0.000 0.927 27 K CB -0.344 32.158 32.500 0.004 0.000 0.712 27 K HN 0.451 nan 8.250 nan 0.000 0.441 28 D N 0.219 120.620 120.400 0.002 0.000 2.117 28 D HA -0.090 4.540 4.640 -0.017 0.000 0.198 28 D C 1.735 178.036 176.300 0.002 0.000 0.982 28 D CA 1.263 55.264 54.000 0.000 0.000 0.828 28 D CB 0.039 40.839 40.800 0.001 0.000 0.967 28 D HN 0.200 nan 8.370 nan 0.000 0.464 29 A N -0.004 122.819 122.820 0.005 0.000 1.933 29 A HA -0.093 4.217 4.320 -0.017 0.000 0.218 29 A C 2.369 179.959 177.584 0.009 0.000 1.175 29 A CA 0.975 53.017 52.037 0.008 0.000 0.628 29 A CB -0.784 18.222 19.000 0.011 0.000 0.814 29 A HN 0.348 nan 8.150 nan 0.000 0.444 30 L N -0.813 120.414 121.223 0.007 0.000 2.056 30 L HA -0.141 4.189 4.340 -0.017 0.000 0.207 30 L C 2.774 179.645 176.870 0.001 0.000 1.078 30 L CA 1.690 56.535 54.840 0.008 0.000 0.749 30 L CB -0.734 41.328 42.059 0.006 0.000 0.901 30 L HN 0.346 nan 8.230 nan 0.000 0.433 31 T N -0.553 113.997 114.554 -0.006 0.000 2.746 31 T HA -0.197 4.143 4.350 -0.017 0.000 0.267 31 T C 1.897 176.590 174.700 -0.012 0.000 1.039 31 T CA 1.248 63.340 62.100 -0.014 0.000 1.142 31 T CB -0.077 68.781 68.868 -0.016 0.000 0.866 31 T HN 0.273 nan 8.240 nan 0.000 0.444 32 K N 0.573 120.970 120.400 -0.005 0.000 2.097 32 K HA 0.084 4.394 4.320 -0.017 0.000 0.205 32 K C 2.387 178.988 176.600 0.001 0.000 1.050 32 K CA 1.110 57.395 56.287 -0.003 0.000 0.938 32 K CB -0.208 32.293 32.500 0.002 0.000 0.718 32 K HN 0.322 nan 8.250 nan 0.000 0.442 33 M N 0.258 119.863 119.600 0.009 0.000 2.117 33 M HA -0.162 4.308 4.480 -0.017 0.000 0.262 33 M C 2.410 178.718 176.300 0.013 0.000 1.065 33 M CA 1.567 56.879 55.300 0.019 0.000 1.114 33 M CB -0.320 32.296 32.600 0.028 0.000 1.361 33 M HN 0.220 nan 8.290 nan 0.000 0.408 34 A N 0.413 123.235 122.820 0.003 0.000 1.902 34 A HA -0.098 4.212 4.320 -0.017 0.000 0.217 34 A C 2.358 179.924 177.584 -0.030 0.000 1.181 34 A CA 1.986 54.017 52.037 -0.009 0.000 0.623 34 A CB -0.991 17.997 19.000 -0.021 0.000 0.818 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 A N -0.170 122.631 122.820 -0.031 0.000 1.908 35 A HA 0.115 4.425 4.320 -0.017 0.000 0.218 35 A C 2.513 180.069 177.584 -0.047 0.000 1.181 35 A CA 2.292 54.304 52.037 -0.042 0.000 0.627 35 A CB -1.027 17.954 19.000 -0.032 0.000 0.818 35 A HN 1.082 nan 8.150 nan 0.000 0.445 36 A N -0.300 122.501 122.820 -0.031 0.000 1.898 36 A HA 0.214 4.524 4.320 -0.017 0.000 0.216 36 A C 2.515 180.056 177.584 -0.072 0.000 1.181 36 A CA 1.982 53.999 52.037 -0.033 0.000 0.620 36 A CB -1.024 17.977 19.000 0.000 0.000 0.819 36 A HN 1.052 nan 8.150 nan 0.000 0.442 37 A N -0.008 122.781 122.820 -0.051 0.000 1.877 37 A HA 0.124 4.434 4.320 -0.017 0.000 0.216 37 A C 2.510 179.968 177.584 -0.209 0.000 1.186 37 A CA 2.228 54.212 52.037 -0.088 0.000 0.620 37 A CB -1.050 17.978 19.000 0.047 0.000 0.822 37 A HN 1.067 nan 8.150 nan 0.000 0.443 38 A N -0.444 122.299 122.820 -0.130 0.000 1.930 38 A HA -0.166 4.144 4.320 -0.017 0.000 0.217 38 A C 1.833 179.337 177.584 -0.133 0.000 1.175 38 A CA 2.084 54.035 52.037 -0.144 0.000 0.627 38 A CB -0.620 18.298 19.000 -0.137 0.000 0.815 38 A HN 0.512 nan 8.150 nan 0.000 0.443 39 D N -0.467 119.858 120.400 -0.125 0.000 2.269 39 D HA 0.091 4.721 4.640 -0.017 0.000 0.208 39 D C 1.757 177.976 176.300 -0.135 0.000 0.963 39 D CA 1.088 55.029 54.000 -0.098 0.000 0.864 39 D CB -0.094 40.663 40.800 -0.071 0.000 0.936 39 D HN 0.339 nan 8.370 nan 0.000 0.505 40 A N -0.025 122.629 122.820 -0.278 0.000 2.169 40 A HA -0.032 4.278 4.320 -0.017 0.000 0.212 40 A C 1.935 179.177 177.584 -0.570 0.000 1.153 40 A CA 0.097 51.878 52.037 -0.427 0.000 0.756 40 A CB -1.140 17.486 19.000 -0.623 0.000 0.813 40 A HN 0.555 nan 8.150 nan 0.000 0.471 41 W N 1.023 121.932 121.300 -0.652 0.000 2.304 41 W HA -0.181 4.445 4.660 -0.056 0.000 0.315 41 W C 0.849 177.246 176.519 -0.203 0.000 1.233 41 W CA 1.973 59.002 57.345 -0.527 0.000 1.261 41 W CB -0.341 28.886 29.460 -0.388 0.000 1.150 41 W HN 0.355 nan 8.180 nan 0.000 0.494 42 S N 0.401 116.065 115.700 -0.059 0.000 2.614 42 S HA 0.356 4.816 4.470 -0.017 0.000 0.230 42 S C 0.413 175.000 174.600 -0.022 0.000 0.952 42 S CA 0.016 58.182 58.200 -0.058 0.000 0.949 42 S CB -0.271 62.974 63.200 0.074 0.000 0.786 42 S HN 0.300 nan 8.310 nan 0.000 0.478 43 A N 1.448 124.285 122.820 0.029 0.000 2.425 43 A HA 0.489 4.799 4.320 -0.017 0.000 0.249 43 A C 0.342 177.949 177.584 0.038 0.000 1.084 43 A CA 0.021 52.099 52.037 0.068 0.000 0.781 43 A CB 0.187 19.264 19.000 0.129 0.000 1.019 43 A HN 0.239 nan 8.150 nan 0.000 0.490 44 T N 5.295 119.804 114.554 -0.076 0.000 2.743 44 T HA 0.505 4.845 4.350 -0.017 0.000 0.292 44 T C -2.379 172.180 174.700 -0.235 0.000 0.972 44 T CA -0.723 61.248 62.100 -0.215 0.000 0.967 44 T CB 0.857 69.628 68.868 -0.162 0.000 0.926 44 T HN 0.610 nan 8.240 nan 0.000 0.459 45 P HA 0.235 nan 4.420 nan 0.000 0.271 45 P C -2.228 174.955 177.300 -0.196 0.000 1.218 45 P CA -1.572 61.350 63.100 -0.296 0.000 0.780 45 P CB 0.765 32.168 31.700 -0.495 0.000 0.901 46 P HA -0.187 nan 4.420 nan 0.000 0.216 46 P C 1.465 178.722 177.300 -0.071 0.000 1.154 46 P CA 1.896 64.953 63.100 -0.072 0.000 0.865 46 P CB -0.005 31.670 31.700 -0.041 0.000 0.789 47 K N -1.095 119.268 120.400 -0.062 0.000 2.280 47 K HA -0.022 4.288 4.320 -0.017 0.000 0.202 47 K C 1.318 177.886 176.600 -0.053 0.000 1.047 47 K CA 0.904 57.173 56.287 -0.030 0.000 0.942 47 K CB -0.370 32.147 32.500 0.029 0.000 0.739 47 K HN 0.156 nan 8.250 nan 0.000 0.457 48 L N -0.643 120.500 121.223 -0.134 0.000 3.014 48 L HA 0.186 4.516 4.340 -0.017 0.000 0.263 48 L C 1.044 177.823 176.870 -0.151 0.000 1.207 48 L CA -0.146 54.596 54.840 -0.163 0.000 1.017 48 L CB 0.316 42.194 42.059 -0.303 0.000 1.360 48 L HN 0.083 nan 8.230 nan 0.000 0.560 49 E N 0.772 120.902 120.200 -0.117 0.000 2.130 49 E HA -0.240 4.100 4.350 -0.017 0.000 0.196 49 E C 1.098 177.654 176.600 -0.073 0.000 0.998 49 E CA 1.437 57.781 56.400 -0.093 0.000 0.806 49 E CB 0.244 29.903 29.700 -0.068 0.000 0.738 49 E HN 0.396 nan 8.360 nan 0.000 0.459 50 D N -0.117 120.247 120.400 -0.059 0.000 2.348 50 D HA -0.018 4.612 4.640 -0.017 0.000 0.211 50 D C 0.109 176.382 176.300 -0.045 0.000 0.998 50 D CA 0.448 54.421 54.000 -0.044 0.000 0.873 50 D CB 0.308 41.090 40.800 -0.031 0.000 0.925 50 D HN -0.041 nan 8.370 nan 0.000 0.524 51 K N 0.793 121.156 120.400 -0.061 0.000 2.202 51 K HA 0.154 4.464 4.320 -0.017 0.000 0.264 51 K C 0.257 176.818 176.600 -0.065 0.000 1.010 51 K CA -0.261 55.990 56.287 -0.059 0.000 0.940 51 K CB 1.276 33.730 32.500 -0.075 0.000 0.983 51 K HN -0.153 nan 8.250 nan 0.000 0.475 52 S N 1.926 117.597 115.700 -0.048 0.000 2.549 52 S HA 0.069 4.529 4.470 -0.017 0.000 0.286 52 S C -1.563 172.989 174.600 -0.080 0.000 1.314 52 S CA -1.135 57.038 58.200 -0.046 0.000 1.062 52 S CB 0.378 63.567 63.200 -0.019 0.000 0.865 52 S HN 0.237 nan 8.310 nan 0.000 0.498 53 P HA -0.001 nan 4.420 nan 0.000 0.221 53 P C -0.167 177.021 177.300 -0.187 0.000 1.145 53 P CA 1.040 64.067 63.100 -0.121 0.000 0.795 53 P CB 0.102 31.754 31.700 -0.081 0.000 0.775 54 D N -1.700 118.621 120.400 -0.132 0.000 2.670 54 D HA 0.068 4.698 4.640 -0.017 0.000 0.255 54 D C 0.072 176.383 176.300 0.018 0.000 1.286 54 D CA -0.021 53.884 54.000 -0.157 0.000 0.830 54 D CB -0.136 40.699 40.800 0.058 0.000 1.065 54 D HN 0.083 nan 8.370 nan 0.000 0.486 55 S N -0.293 115.389 115.700 -0.030 0.000 2.614 55 S HA 0.242 4.702 4.470 -0.017 0.000 0.265 55 S C -1.334 173.355 174.600 0.147 0.000 1.303 55 S CA -0.926 57.307 58.200 0.054 0.000 1.000 55 S CB 1.475 64.676 63.200 0.002 0.000 0.935 55 S HN -0.089 nan 8.310 nan 0.000 0.551 56 P HA -0.123 nan 4.420 nan 0.000 0.218 56 P C 0.823 178.212 177.300 0.147 0.000 1.148 56 P CA 1.348 64.552 63.100 0.174 0.000 0.822 56 P CB -0.020 31.745 31.700 0.109 0.000 0.784 57 E N -0.689 119.564 120.200 0.088 0.000 2.047 57 E HA -0.097 4.243 4.350 -0.017 0.000 0.191 57 E C 2.239 178.763 176.600 -0.127 0.000 0.987 57 E CA 1.210 57.638 56.400 0.047 0.000 0.799 57 E CB -0.761 28.968 29.700 0.049 0.000 0.752 57 E HN 0.117 nan 8.360 nan 0.000 0.449 58 M N -0.160 119.357 119.600 -0.139 0.000 2.175 58 M HA -0.086 4.384 4.480 -0.017 0.000 0.264 58 M C 1.813 178.041 176.300 -0.120 0.000 1.063 58 M CA 1.617 56.804 55.300 -0.190 0.000 1.119 58 M CB -0.915 31.538 32.600 -0.244 0.000 1.377 58 M HN 0.265 nan 8.290 nan 0.000 0.415 59 H N -0.675 118.401 119.070 0.011 0.000 2.357 59 H HA -0.152 4.396 4.556 -0.013 0.000 0.301 59 H C 1.863 177.252 175.328 0.101 0.000 1.082 59 H CA 1.777 57.866 56.048 0.068 0.000 1.342 59 H CB -0.049 29.771 29.762 0.097 0.000 1.389 59 H HN 0.348 nan 8.280 nan 0.000 0.511 60 D N -0.270 120.254 120.400 0.206 0.000 2.144 60 D HA -0.174 4.456 4.640 -0.017 0.000 0.200 60 D C 1.890 178.279 176.300 0.148 0.000 0.978 60 D CA 0.622 54.738 54.000 0.192 0.000 0.833 60 D CB -0.174 40.766 40.800 0.234 0.000 0.961 60 D HN 0.227 nan 8.370 nan 0.000 0.470 61 F N 1.389 121.205 119.950 -0.223 0.000 2.069 61 F HA -0.108 4.399 4.527 -0.034 0.000 0.298 61 F C 2.250 177.872 175.800 -0.297 0.000 1.113 61 F CA 1.596 59.362 58.000 -0.390 0.000 1.214 61 F CB -0.202 38.438 39.000 -0.599 0.000 0.978 61 F HN -0.146 nan 8.300 nan 0.000 0.474 62 R N -0.979 119.340 120.500 -0.302 0.000 2.096 62 R HA -0.216 4.114 4.340 -0.017 0.000 0.235 62 R C 2.453 178.569 176.300 -0.307 0.000 1.127 62 R CA 1.387 57.106 56.100 -0.635 0.000 0.968 62 R CB -1.068 28.761 30.300 -0.785 0.000 0.861 62 R HN 0.464 nan 8.270 nan 0.000 0.440 63 H N 0.371 119.454 119.070 0.021 0.000 2.387 63 H HA -0.092 4.454 4.556 -0.016 0.000 0.299 63 H C 1.914 177.352 175.328 0.184 0.000 1.099 63 H CA 1.856 58.093 56.048 0.314 0.000 1.315 63 H CB -0.133 29.791 29.762 0.269 0.000 1.380 63 H HN 0.300 nan 8.280 nan 0.000 0.513 64 G N -0.376 108.456 108.800 0.054 0.000 2.442 64 G HA2 -0.248 3.702 3.960 -0.017 0.000 0.219 64 G HA3 -0.248 3.702 3.960 -0.017 0.000 0.219 64 G C 1.691 176.479 174.900 -0.186 0.000 1.141 64 G CA 0.626 45.652 45.100 -0.122 0.000 0.763 64 G HN 0.411 nan 8.290 nan 0.000 0.554 65 F N -1.068 118.798 119.950 -0.139 0.000 2.206 65 F HA 0.049 4.591 4.527 0.024 0.000 0.298 65 F C 2.573 178.477 175.800 0.173 0.000 1.090 65 F CA 0.171 58.147 58.000 -0.040 0.000 1.323 65 F CB -0.036 38.890 39.000 -0.124 0.000 1.028 65 F HN 0.066 nan 8.300 nan 0.000 0.492 66 W N 0.870 122.391 121.300 0.367 0.000 2.335 66 W HA -0.188 4.476 4.660 0.007 0.000 0.311 66 W C 2.220 178.761 176.519 0.037 0.000 1.213 66 W CA 1.368 58.823 57.345 0.183 0.000 1.274 66 W CB -1.105 28.387 29.460 0.053 0.000 1.148 66 W HN 0.071 nan 8.180 nan 0.000 0.498 67 L N -0.550 120.795 121.223 0.204 0.000 2.012 67 L HA -0.269 4.061 4.340 -0.017 0.000 0.210 67 L C 2.497 179.439 176.870 0.121 0.000 1.073 67 L CA 1.107 56.013 54.840 0.109 0.000 0.748 67 L CB -1.299 40.804 42.059 0.074 0.000 0.891 67 L HN -0.045 nan 8.230 nan 0.000 0.431 68 L N -0.042 121.259 121.223 0.131 0.000 2.027 68 L HA -0.179 4.151 4.340 -0.017 0.000 0.206 68 L C 2.341 179.294 176.870 0.138 0.000 1.074 68 L CA 1.625 56.538 54.840 0.123 0.000 0.745 68 L CB -0.288 41.856 42.059 0.141 0.000 0.898 68 L HN 0.063 nan 8.230 nan 0.000 0.433 69 I N -0.502 120.173 120.570 0.176 0.000 2.163 69 I HA -0.279 3.881 4.170 -0.017 0.000 0.243 69 I C 2.464 178.673 176.117 0.153 0.000 1.085 69 I CA 1.513 62.898 61.300 0.141 0.000 1.347 69 I CB -1.103 36.974 38.000 0.128 0.000 1.044 69 I HN 0.439 nan 8.210 nan 0.000 0.408 70 G N 0.259 109.166 108.800 0.179 0.000 2.440 70 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.218 70 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.218 70 G C 1.832 176.817 174.900 0.142 0.000 1.154 70 G CA 0.863 46.071 45.100 0.180 0.000 0.767 70 G HN 0.512 nan 8.290 nan 0.000 0.552 71 A N 0.630 123.513 122.820 0.104 0.000 1.898 71 A HA 0.107 4.417 4.320 -0.017 0.000 0.216 71 A C 2.398 180.023 177.584 0.069 0.000 1.181 71 A CA 1.176 53.255 52.037 0.070 0.000 0.620 71 A CB -0.319 18.715 19.000 0.057 0.000 0.819 71 A HN 0.368 nan 8.150 nan 0.000 0.442 72 I N -1.235 119.384 120.570 0.083 0.000 2.226 72 I HA -0.304 3.856 4.170 -0.017 0.000 0.245 72 I C 2.484 178.654 176.117 0.088 0.000 1.100 72 I CA 1.727 63.068 61.300 0.069 0.000 1.374 72 I CB -0.601 37.435 38.000 0.060 0.000 1.057 72 I HN 0.595 nan 8.210 nan 0.000 0.413 73 H N 0.656 119.720 119.070 -0.010 0.000 2.289 73 H HA -0.310 4.238 4.556 -0.015 0.000 0.294 73 H C 1.928 177.233 175.328 -0.038 0.000 1.095 73 H CA 2.357 58.377 56.048 -0.047 0.000 1.256 73 H CB 0.040 29.802 29.762 -0.000 0.000 1.359 73 H HN 0.318 nan 8.280 nan 0.000 0.487 74 D N -0.342 120.028 120.400 -0.050 0.000 2.117 74 D HA -0.084 4.546 4.640 -0.017 0.000 0.198 74 D C 2.337 178.643 176.300 0.010 0.000 0.982 74 D CA 1.365 55.329 54.000 -0.061 0.000 0.828 74 D CB -0.280 40.492 40.800 -0.047 0.000 0.967 74 D HN 0.502 nan 8.370 nan 0.000 0.464 75 A N 0.030 122.859 122.820 0.016 0.000 1.908 75 A HA -0.152 4.158 4.320 -0.017 0.000 0.218 75 A C 2.084 179.678 177.584 0.017 0.000 1.181 75 A CA 1.189 53.239 52.037 0.020 0.000 0.627 75 A CB -0.833 18.180 19.000 0.022 0.000 0.818 75 A HN 0.378 nan 8.150 nan 0.000 0.445 76 L N -0.925 120.295 121.223 -0.004 0.000 2.093 76 L HA -0.129 4.201 4.340 -0.017 0.000 0.208 76 L C 2.320 179.176 176.870 -0.023 0.000 1.085 76 L CA 1.958 56.780 54.840 -0.030 0.000 0.755 76 L CB -0.822 41.198 42.059 -0.065 0.000 0.904 76 L HN 0.495 nan 8.230 nan 0.000 0.435 77 H N -0.488 118.595 119.070 0.021 0.000 2.319 77 H HA -0.124 4.423 4.556 -0.015 0.000 0.299 77 H C 2.327 177.652 175.328 -0.005 0.000 1.092 77 H CA 2.053 58.102 56.048 0.002 0.000 1.302 77 H CB -0.340 29.397 29.762 -0.041 0.000 1.373 77 H HN 0.324 nan 8.280 nan 0.000 0.497 78 L N -0.016 121.276 121.223 0.114 0.000 2.042 78 L HA -0.177 4.153 4.340 -0.017 0.000 0.210 78 L C 2.858 179.755 176.870 0.045 0.000 1.076 78 L CA 1.140 56.016 54.840 0.059 0.000 0.749 78 L CB -0.481 41.599 42.059 0.036 0.000 0.893 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 A N -0.326 122.517 122.820 0.039 0.000 1.930 79 A HA -0.188 4.122 4.320 -0.017 0.000 0.217 79 A C 2.061 179.664 177.584 0.032 0.000 1.175 79 A CA 1.610 53.663 52.037 0.027 0.000 0.627 79 A CB -0.671 18.340 19.000 0.018 0.000 0.815 79 A HN 0.485 nan 8.150 nan 0.000 0.443 80 N N -0.383 118.344 118.700 0.045 0.000 2.223 80 N HA -0.142 4.588 4.740 -0.017 0.000 0.185 80 N C 1.043 176.584 175.510 0.052 0.000 1.016 80 N CA 1.241 54.324 53.050 0.054 0.000 0.863 80 N CB -0.096 38.445 38.487 0.090 0.000 0.983 80 N HN 0.619 nan 8.380 nan 0.000 0.429 81 E N -0.294 119.938 120.200 0.053 0.000 2.476 81 E HA 0.072 4.412 4.350 -0.017 0.000 0.191 81 E C 0.893 177.507 176.600 0.023 0.000 1.064 81 E CA -0.039 56.382 56.400 0.035 0.000 0.866 81 E CB 0.219 29.936 29.700 0.029 0.000 0.952 81 E HN 0.392 nan 8.360 nan 0.000 0.492 82 G N 2.144 110.958 108.800 0.023 0.000 2.162 82 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.260 82 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.260 82 G C 0.344 175.253 174.900 0.014 0.000 0.976 82 G CA 0.113 45.223 45.100 0.017 0.000 0.655 82 G HN 0.215 nan 8.290 nan 0.000 0.533 83 K N 1.018 121.428 120.400 0.017 0.000 2.502 83 K HA 0.420 4.730 4.320 -0.017 0.000 0.244 83 K C 1.765 178.373 176.600 0.014 0.000 1.249 83 K CA -0.161 56.134 56.287 0.014 0.000 1.193 83 K CB 0.568 33.077 32.500 0.014 0.000 1.674 83 K HN 0.195 nan 8.250 nan 0.000 0.302 84 V N 1.169 121.090 119.914 0.013 0.000 2.295 84 V HA -0.280 3.830 4.120 -0.017 0.000 0.246 84 V C 2.215 178.316 176.094 0.011 0.000 1.049 84 V CA 1.575 63.882 62.300 0.012 0.000 1.024 84 V CB -0.288 31.541 31.823 0.011 0.000 0.648 84 V HN 0.569 nan 8.190 nan 0.000 0.447 85 K N -0.269 120.137 120.400 0.010 0.000 2.032 85 K HA -0.211 4.099 4.320 -0.017 0.000 0.209 85 K C 2.239 178.844 176.600 0.009 0.000 1.048 85 K CA 1.569 57.862 56.287 0.009 0.000 0.927 85 K CB -0.287 32.217 32.500 0.007 0.000 0.712 85 K HN 0.424 nan 8.250 nan 0.000 0.441 86 E N 0.397 120.603 120.200 0.009 0.000 2.110 86 E HA -0.147 4.193 4.350 -0.017 0.000 0.193 86 E C 1.966 178.573 176.600 0.012 0.000 0.988 86 E CA 1.098 57.503 56.400 0.010 0.000 0.804 86 E CB -0.236 29.469 29.700 0.009 0.000 0.745 86 E HN 0.305 nan 8.360 nan 0.000 0.458 87 A N 1.224 124.053 122.820 0.014 0.000 1.902 87 A HA -0.230 4.080 4.320 -0.017 0.000 0.217 87 A C 2.154 179.747 177.584 0.015 0.000 1.181 87 A CA 1.558 53.605 52.037 0.016 0.000 0.623 87 A CB -0.525 18.486 19.000 0.017 0.000 0.818 87 A HN 0.229 nan 8.150 nan 0.000 0.443 88 Q N -0.325 119.483 119.800 0.013 0.000 2.084 88 Q HA -0.199 4.131 4.340 -0.017 0.000 0.202 88 Q C 2.086 178.094 176.000 0.012 0.000 0.978 88 Q CA 1.817 57.627 55.803 0.013 0.000 0.844 88 Q CB -0.210 28.535 28.738 0.011 0.000 0.898 88 Q HN 0.654 nan 8.270 nan 0.000 0.426 89 K N 0.442 120.848 120.400 0.011 0.000 2.032 89 K HA -0.145 4.165 4.320 -0.017 0.000 0.209 89 K C 2.107 178.714 176.600 0.011 0.000 1.048 89 K CA 1.293 57.586 56.287 0.010 0.000 0.927 89 K CB -0.222 32.283 32.500 0.009 0.000 0.712 89 K HN 0.160 nan 8.250 nan 0.000 0.441 90 A N 1.318 124.145 122.820 0.012 0.000 1.933 90 A HA -0.112 4.198 4.320 -0.017 0.000 0.218 90 A C 2.344 179.938 177.584 0.016 0.000 1.175 90 A CA 1.821 53.867 52.037 0.014 0.000 0.628 90 A CB -0.705 18.304 19.000 0.015 0.000 0.814 90 A HN 0.342 nan 8.150 nan 0.000 0.444 91 A N -0.651 122.179 122.820 0.017 0.000 1.930 91 A HA -0.130 4.180 4.320 -0.017 0.000 0.217 91 A C 1.981 179.575 177.584 0.016 0.000 1.175 91 A CA 1.592 53.640 52.037 0.018 0.000 0.627 91 A CB -0.379 18.632 19.000 0.018 0.000 0.815 91 A HN 0.455 nan 8.150 nan 0.000 0.443 92 E N 0.094 120.303 120.200 0.014 0.000 2.077 92 E HA -0.132 4.208 4.350 -0.017 0.000 0.193 92 E C 2.030 178.636 176.600 0.010 0.000 0.989 92 E CA 0.964 57.372 56.400 0.012 0.000 0.800 92 E CB -0.339 29.367 29.700 0.011 0.000 0.746 92 E HN 0.683 nan 8.360 nan 0.000 0.452 93 L N 1.280 122.509 121.223 0.010 0.000 2.141 93 L HA -0.104 4.226 4.340 -0.017 0.000 0.209 93 L C 2.500 179.375 176.870 0.008 0.000 1.094 93 L CA 0.631 55.476 54.840 0.009 0.000 0.763 93 L CB -0.530 41.535 42.059 0.010 0.000 0.908 93 L HN 0.192 nan 8.230 nan 0.000 0.437 94 L N -2.212 119.017 121.223 0.011 0.000 2.552 94 L HA -0.062 4.268 4.340 -0.017 0.000 0.227 94 L C 2.004 178.871 176.870 -0.004 0.000 1.146 94 L CA 0.917 55.763 54.840 0.010 0.000 0.858 94 L CB -0.504 41.567 42.059 0.021 0.000 0.969 94 L HN 0.181 nan 8.230 nan 0.000 0.451 95 K N 1.244 121.641 120.400 -0.004 0.000 2.152 95 K HA -0.096 4.214 4.320 -0.017 0.000 0.206 95 K C 2.234 178.814 176.600 -0.033 0.000 1.048 95 K CA 1.504 57.782 56.287 -0.015 0.000 0.933 95 K CB -0.188 32.311 32.500 -0.000 0.000 0.721 95 K HN 0.556 nan 8.250 nan 0.000 0.447 96 A N 1.028 123.835 122.820 -0.022 0.000 2.015 96 A HA -0.114 4.195 4.320 -0.017 0.000 0.219 96 A C 1.997 179.556 177.584 -0.042 0.000 1.163 96 A CA 1.117 53.139 52.037 -0.025 0.000 0.646 96 A CB -0.441 18.554 19.000 -0.009 0.000 0.806 96 A HN 0.178 nan 8.150 nan 0.000 0.448 97 I N -0.593 119.951 120.570 -0.042 0.000 2.233 97 I HA -0.283 3.877 4.170 -0.017 0.000 0.243 97 I C 2.450 178.486 176.117 -0.134 0.000 1.093 97 I CA 0.979 62.245 61.300 -0.057 0.000 1.380 97 I CB -0.573 37.413 38.000 -0.025 0.000 1.067 97 I HN 0.377 nan 8.210 nan 0.000 0.413 98 C N 0.888 120.088 119.300 -0.167 0.000 2.393 98 C HA -0.193 4.257 4.460 -0.017 0.000 0.276 98 C C 2.543 177.222 174.990 -0.518 0.000 1.215 98 C CA 1.396 60.200 59.018 -0.357 0.000 1.743 98 C CB -1.828 25.758 27.740 -0.257 0.000 2.044 98 C HN 0.552 nan 8.230 nan 0.000 0.464 99 N N 1.135 119.686 118.700 -0.247 0.000 2.120 99 N HA -0.096 4.634 4.740 -0.017 0.000 0.188 99 N C 1.905 177.368 175.510 -0.077 0.000 1.024 99 N CA 1.238 54.215 53.050 -0.122 0.000 0.852 99 N CB -0.238 38.226 38.487 -0.038 0.000 1.003 99 N HN 0.557 nan 8.380 nan 0.000 0.424 100 A N 0.427 123.199 122.820 -0.080 0.000 1.902 100 A HA -0.175 4.135 4.320 -0.017 0.000 0.217 100 A C 2.502 180.060 177.584 -0.042 0.000 1.181 100 A CA 1.094 53.102 52.037 -0.048 0.000 0.623 100 A CB -1.094 17.888 19.000 -0.031 0.000 0.818 100 A HN 0.555 nan 8.150 nan 0.000 0.443 101 C N -0.754 118.509 119.300 -0.061 0.000 2.446 101 C HA -0.073 4.377 4.460 -0.017 0.000 0.277 101 C C 2.526 177.603 174.990 0.146 0.000 1.275 101 C CA 1.300 60.337 59.018 0.031 0.000 1.727 101 C CB -1.608 26.082 27.740 -0.084 0.000 2.010 101 C HN 0.740 nan 8.230 nan 0.000 0.486 102 H N -0.469 118.620 119.070 0.031 0.000 2.352 102 H HA -0.204 4.340 4.556 -0.020 0.000 0.299 102 H C 2.277 177.601 175.328 -0.007 0.000 1.097 102 H CA 1.797 57.868 56.048 0.037 0.000 1.311 102 H CB -0.143 29.636 29.762 0.028 0.000 1.377 102 H HN 0.493 nan 8.280 nan 0.000 0.504 103 Q N 1.701 121.554 119.800 0.088 0.000 2.096 103 Q HA -0.153 4.177 4.340 -0.017 0.000 0.204 103 Q C 1.820 177.763 176.000 -0.095 0.000 0.982 103 Q CA 1.738 57.538 55.803 -0.004 0.000 0.850 103 Q CB 0.063 28.786 28.738 -0.025 0.000 0.901 103 Q HN 0.327 nan 8.270 nan 0.000 0.422 104 K N -1.733 118.538 120.400 -0.215 0.000 2.098 104 K HA -0.035 4.275 4.320 -0.017 0.000 0.203 104 K C 1.073 177.323 176.600 -0.584 0.000 1.051 104 K CA 1.282 57.233 56.287 -0.559 0.000 0.957 104 K CB 0.181 32.062 32.500 -1.031 0.000 0.738 104 K HN 0.328 nan 8.250 nan 0.000 0.447 105 Y N -0.840 119.506 120.300 0.078 0.000 2.499 105 Y HA 0.214 4.756 4.550 -0.012 0.000 0.253 105 Y C 0.908 176.833 175.900 0.042 0.000 1.105 105 Y CA -0.811 57.324 58.100 0.059 0.000 1.240 105 Y CB 0.725 39.256 38.460 0.119 0.000 1.289 105 Y HN -0.136 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.597 120.500 0.162 0.000 2.786 106 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 106 R CA 0.000 56.136 56.100 0.060 0.000 0.921 106 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535