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 3lhp_1_T DATA FIRST_RESID 11 DATA SEQUENCE DIRKDAEVRM DKAVEAFKNK LDKFKAAVRK VFPTEERIKD WLKIVRGEAE DATA SEQUENCE QARVAVRNVG RXXNDKAAAL GKDKEINWFD ISQSLWDVQK LTDAAIKKIE DATA SEQUENCE AALADMEAWL TQ 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.301 176.300 0.001 0.000 2.045 11 D CA 0.000 54.002 54.000 0.003 0.000 0.868 11 D CB 0.000 40.803 40.800 0.004 0.000 0.688 12 I N 2.767 123.338 120.570 0.002 0.000 2.657 12 I HA -0.015 4.154 4.170 -0.001 0.000 0.261 12 I C 2.304 178.418 176.117 -0.004 0.000 1.212 12 I CA 2.493 63.793 61.300 -0.000 0.000 1.453 12 I CB -1.778 36.222 38.000 0.001 0.000 1.092 12 I HN 0.385 nan 8.210 nan 0.000 0.452 13 R N 0.590 121.089 120.500 -0.003 0.000 2.070 13 R HA -0.261 4.079 4.340 -0.001 0.000 0.233 13 R C 2.169 178.461 176.300 -0.013 0.000 1.137 13 R CA 2.153 58.248 56.100 -0.008 0.000 0.945 13 R CB -0.654 29.643 30.300 -0.004 0.000 0.845 13 R HN 0.477 nan 8.270 nan 0.000 0.430 14 K N 1.094 121.488 120.400 -0.010 0.000 2.362 14 K HA -0.050 4.269 4.320 -0.001 0.000 0.200 14 K C 1.683 178.274 176.600 -0.014 0.000 1.046 14 K CA 1.273 57.553 56.287 -0.012 0.000 0.952 14 K CB -0.260 32.235 32.500 -0.008 0.000 0.753 14 K HN 0.312 nan 8.250 nan 0.000 0.466 15 D N -0.527 119.865 120.400 -0.013 0.000 2.219 15 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 15 D C 1.528 177.816 176.300 -0.020 0.000 0.970 15 D CA 0.983 54.974 54.000 -0.014 0.000 0.851 15 D CB 0.323 41.116 40.800 -0.012 0.000 0.943 15 D HN 0.238 nan 8.370 nan 0.000 0.488 16 A N 1.116 123.921 122.820 -0.024 0.000 1.855 16 A HA -0.156 4.164 4.320 -0.001 0.000 0.215 16 A C 2.098 179.662 177.584 -0.034 0.000 1.191 16 A CA 1.044 53.061 52.037 -0.034 0.000 0.613 16 A CB -0.369 18.607 19.000 -0.041 0.000 0.829 16 A HN 0.134 nan 8.150 nan 0.000 0.442 17 E N -0.388 119.794 120.200 -0.029 0.000 2.031 17 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 17 E C 2.373 178.959 176.600 -0.024 0.000 0.994 17 E CA 1.397 57.780 56.400 -0.028 0.000 0.800 17 E CB -0.564 29.123 29.700 -0.023 0.000 0.752 17 E HN 0.481 nan 8.360 nan 0.000 0.447 18 V N 1.840 121.743 119.914 -0.019 0.000 2.233 18 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 18 V C 2.348 178.432 176.094 -0.017 0.000 1.050 18 V CA 2.347 64.638 62.300 -0.016 0.000 1.010 18 V CB -0.687 31.128 31.823 -0.012 0.000 0.637 18 V HN 0.071 nan 8.190 nan 0.000 0.444 19 R N -1.461 119.028 120.500 -0.019 0.000 2.081 19 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 19 R C 2.307 178.591 176.300 -0.026 0.000 1.131 19 R CA 1.811 57.899 56.100 -0.021 0.000 0.960 19 R CB -0.329 29.958 30.300 -0.021 0.000 0.856 19 R HN 0.652 nan 8.270 nan 0.000 0.436 20 M N 0.621 120.201 119.600 -0.032 0.000 2.064 20 M HA -0.164 4.316 4.480 -0.001 0.000 0.260 20 M C 2.001 178.280 176.300 -0.034 0.000 1.073 20 M CA 1.654 56.929 55.300 -0.040 0.000 1.124 20 M CB -0.355 32.215 32.600 -0.049 0.000 1.326 20 M HN -0.010 nan 8.290 nan 0.000 0.410 21 D N -0.096 120.287 120.400 -0.028 0.000 2.123 21 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 21 D C 1.984 178.277 176.300 -0.012 0.000 0.992 21 D CA 1.996 55.984 54.000 -0.021 0.000 0.833 21 D CB 0.100 40.888 40.800 -0.019 0.000 0.954 21 D HN 0.298 nan 8.370 nan 0.000 0.455 22 K N 0.125 120.519 120.400 -0.011 0.000 2.288 22 K HA 0.203 4.522 4.320 -0.001 0.000 0.201 22 K C 2.136 178.738 176.600 0.003 0.000 1.048 22 K CA 0.993 57.277 56.287 -0.004 0.000 0.956 22 K CB -0.883 31.613 32.500 -0.005 0.000 0.746 22 K HN 0.241 nan 8.250 nan 0.000 0.461 23 A N 1.590 124.407 122.820 -0.004 0.000 1.930 23 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 23 A C 2.557 180.152 177.584 0.018 0.000 1.175 23 A CA 1.704 53.740 52.037 -0.001 0.000 0.627 23 A CB -0.861 18.122 19.000 -0.027 0.000 0.815 23 A HN 0.803 nan 8.150 nan 0.000 0.443 24 V N -2.649 117.270 119.914 0.008 0.000 2.453 24 V HA -0.111 4.009 4.120 -0.001 0.000 0.247 24 V C 1.957 178.100 176.094 0.081 0.000 1.048 24 V CA 2.029 64.349 62.300 0.033 0.000 1.049 24 V CB -0.779 31.045 31.823 0.001 0.000 0.672 24 V HN 0.393 nan 8.190 nan 0.000 0.457 25 E N 1.487 121.713 120.200 0.044 0.000 2.077 25 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 25 E C 2.405 179.030 176.600 0.042 0.000 0.989 25 E CA 1.733 58.153 56.400 0.033 0.000 0.800 25 E CB -0.652 29.055 29.700 0.010 0.000 0.746 25 E HN 0.719 nan 8.360 nan 0.000 0.452 26 A N 0.240 123.091 122.820 0.052 0.000 2.076 26 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 26 A C 1.948 179.590 177.584 0.096 0.000 1.160 26 A CA 0.914 52.982 52.037 0.052 0.000 0.653 26 A CB -0.547 18.481 19.000 0.047 0.000 0.801 26 A HN 0.202 nan 8.150 nan 0.000 0.455 27 F N 0.409 120.331 119.950 -0.046 0.000 2.147 27 F HA 0.032 4.559 4.527 -0.001 0.000 0.291 27 F C 2.175 177.939 175.800 -0.059 0.000 1.093 27 F CA 1.570 59.537 58.000 -0.055 0.000 1.263 27 F CB -0.206 38.764 39.000 -0.051 0.000 1.036 27 F HN 0.086 nan 8.300 nan 0.000 0.481 28 K N 0.052 120.479 120.400 0.044 0.000 2.032 28 K HA -0.271 4.049 4.320 -0.001 0.000 0.209 28 K C 1.886 178.417 176.600 -0.114 0.000 1.048 28 K CA 1.583 57.836 56.287 -0.057 0.000 0.927 28 K CB -0.753 31.743 32.500 -0.006 0.000 0.712 28 K HN 0.207 nan 8.250 nan 0.000 0.441 29 N N 1.333 119.990 118.700 -0.072 0.000 2.058 29 N HA -0.298 4.442 4.740 -0.001 0.000 0.200 29 N C 1.937 177.374 175.510 -0.121 0.000 1.033 29 N CA 3.260 56.264 53.050 -0.078 0.000 0.880 29 N CB -0.458 38.003 38.487 -0.043 0.000 1.069 29 N HN 0.252 nan 8.380 nan 0.000 0.461 30 K N 0.709 121.010 120.400 -0.165 0.000 2.211 30 K HA 0.054 4.373 4.320 -0.001 0.000 0.203 30 K C 2.479 178.914 176.600 -0.276 0.000 1.050 30 K CA 1.378 57.538 56.287 -0.210 0.000 0.945 30 K CB -0.885 31.468 32.500 -0.245 0.000 0.732 30 K HN 0.382 nan 8.250 nan 0.000 0.451 31 L N 0.386 121.385 121.223 -0.374 0.000 2.072 31 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 31 L C 2.154 178.890 176.870 -0.224 0.000 1.079 31 L CA 1.173 55.811 54.840 -0.337 0.000 0.752 31 L CB -0.432 41.388 42.059 -0.398 0.000 0.906 31 L HN 0.406 nan 8.230 nan 0.000 0.436 32 D N 0.884 121.161 120.400 -0.204 0.000 2.092 32 D HA -0.214 4.425 4.640 -0.001 0.000 0.193 32 D C 2.368 178.576 176.300 -0.153 0.000 0.994 32 D CA 2.119 56.006 54.000 -0.188 0.000 0.828 32 D CB 0.042 40.757 40.800 -0.142 0.000 0.963 32 D HN 0.246 nan 8.370 nan 0.000 0.450 33 K N 0.657 120.996 120.400 -0.101 0.000 2.127 33 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 33 K C 2.122 178.718 176.600 -0.006 0.000 1.047 33 K CA 1.533 57.790 56.287 -0.050 0.000 0.927 33 K CB -1.400 31.085 32.500 -0.025 0.000 0.716 33 K HN 0.272 nan 8.250 nan 0.000 0.450 34 F N 0.911 120.726 119.950 -0.225 0.000 2.118 34 F HA -0.151 4.376 4.527 -0.001 0.000 0.293 34 F C 2.880 178.493 175.800 -0.313 0.000 1.102 34 F CA 1.338 59.193 58.000 -0.241 0.000 1.247 34 F CB 0.222 39.076 39.000 -0.244 0.000 1.017 34 F HN 0.099 nan 8.300 nan 0.000 0.475 35 K N -0.029 120.164 120.400 -0.344 0.000 2.173 35 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 35 K C 1.731 178.080 176.600 -0.417 0.000 1.046 35 K CA 1.096 56.937 56.287 -0.743 0.000 0.929 35 K CB -0.949 31.024 32.500 -0.879 0.000 0.720 35 K HN 0.474 nan 8.250 nan 0.000 0.453 36 A N -1.376 121.287 122.820 -0.261 0.000 2.252 36 A HA 0.539 4.858 4.320 -0.001 0.000 0.213 36 A C 2.113 179.605 177.584 -0.153 0.000 1.188 36 A CA 0.842 52.784 52.037 -0.159 0.000 0.863 36 A CB -0.044 18.882 19.000 -0.124 0.000 0.893 36 A HN 0.412 nan 8.150 nan 0.000 0.495 37 A N -0.007 122.685 122.820 -0.213 0.000 1.878 37 A HA 0.338 4.658 4.320 -0.001 0.000 0.213 37 A C 2.191 179.586 177.584 -0.315 0.000 1.192 37 A CA 1.401 53.305 52.037 -0.222 0.000 0.619 37 A CB -1.022 17.853 19.000 -0.208 0.000 0.837 37 A HN 0.996 nan 8.150 nan 0.000 0.446 38 V N -0.027 119.556 119.914 -0.551 0.000 2.626 38 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 38 V C 2.453 178.336 176.094 -0.351 0.000 1.067 38 V CA 2.643 64.515 62.300 -0.713 0.000 1.081 38 V CB -0.794 30.286 31.823 -1.239 0.000 0.686 38 V HN 0.513 nan 8.190 nan 0.000 0.468 39 R N 0.760 121.179 120.500 -0.135 0.000 2.120 39 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 39 R C 2.040 178.264 176.300 -0.126 0.000 1.123 39 R CA 1.757 57.831 56.100 -0.043 0.000 0.975 39 R CB -0.237 30.078 30.300 0.025 0.000 0.866 39 R HN 0.558 nan 8.270 nan 0.000 0.446 40 K N 0.016 120.337 120.400 -0.131 0.000 2.500 40 K HA 0.255 4.574 4.320 -0.001 0.000 0.206 40 K C -0.454 176.064 176.600 -0.137 0.000 1.034 40 K CA 0.356 56.562 56.287 -0.135 0.000 1.179 40 K CB 0.316 32.764 32.500 -0.087 0.000 0.884 40 K HN 0.038 nan 8.250 nan 0.000 0.493 41 V N 0.743 120.582 119.914 -0.126 0.000 2.686 41 V HA 0.519 4.638 4.120 -0.001 0.000 0.306 41 V C -0.753 175.363 176.094 0.036 0.000 1.065 41 V CA -1.411 60.900 62.300 0.018 0.000 0.894 41 V CB 1.359 33.304 31.823 0.204 0.000 1.004 41 V HN 0.395 nan 8.190 nan 0.000 0.424 42 F N 4.829 124.850 119.950 0.118 0.000 2.529 42 F HA 0.358 4.884 4.527 -0.000 0.000 0.365 42 F C -1.701 174.185 175.800 0.143 0.000 1.102 42 F CA -1.386 56.670 58.000 0.094 0.000 1.271 42 F CB 0.271 39.294 39.000 0.039 0.000 1.120 42 F HN 0.290 nan 8.300 nan 0.000 0.579 43 P HA 0.223 nan 4.420 nan 0.000 0.272 43 P C -0.531 176.791 177.300 0.038 0.000 1.223 43 P CA -0.221 62.997 63.100 0.197 0.000 0.784 43 P CB 1.045 32.841 31.700 0.160 0.000 0.923 44 T N 0.712 115.188 114.554 -0.131 0.000 2.894 44 T HA 0.105 4.454 4.350 -0.001 0.000 0.309 44 T C 0.852 175.454 174.700 -0.164 0.000 1.208 44 T CA -0.423 61.602 62.100 -0.125 0.000 1.016 44 T CB 1.384 70.173 68.868 -0.132 0.000 1.192 44 T HN 0.283 nan 8.240 nan 0.000 0.491 45 E N 1.103 121.240 120.200 -0.105 0.000 2.049 45 E HA -0.158 4.192 4.350 -0.001 0.000 0.198 45 E C 1.984 178.509 176.600 -0.125 0.000 1.007 45 E CA 1.706 58.051 56.400 -0.091 0.000 0.809 45 E CB 0.025 29.689 29.700 -0.060 0.000 0.749 45 E HN 0.622 nan 8.360 nan 0.000 0.450 46 E N 0.427 120.545 120.200 -0.137 0.000 2.106 46 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 46 E C 2.069 178.516 176.600 -0.254 0.000 0.984 46 E CA 0.842 57.152 56.400 -0.150 0.000 0.806 46 E CB -0.078 29.552 29.700 -0.116 0.000 0.750 46 E HN 0.267 nan 8.360 nan 0.000 0.458 47 R N -0.505 119.757 120.500 -0.396 0.000 2.092 47 R HA 0.077 4.417 4.340 -0.001 0.000 0.231 47 R C 2.610 178.266 176.300 -1.073 0.000 1.119 47 R CA 1.453 57.084 56.100 -0.781 0.000 0.970 47 R CB -0.454 29.290 30.300 -0.927 0.000 0.864 47 R HN 0.398 nan 8.270 nan 0.000 0.440 48 I N 1.216 121.396 120.570 -0.651 0.000 2.142 48 I HA -0.310 3.860 4.170 -0.001 0.000 0.240 48 I C 2.269 178.347 176.117 -0.065 0.000 1.078 48 I CA 1.491 62.642 61.300 -0.248 0.000 1.343 48 I CB -0.264 37.702 38.000 -0.057 0.000 1.046 48 I HN 0.137 nan 8.210 nan 0.000 0.405 49 K N 0.599 120.947 120.400 -0.087 0.000 2.034 49 K HA -0.267 4.053 4.320 -0.001 0.000 0.214 49 K C 1.778 178.386 176.600 0.012 0.000 1.051 49 K CA 2.164 58.440 56.287 -0.019 0.000 0.931 49 K CB -0.414 32.063 32.500 -0.039 0.000 0.715 49 K HN 0.292 nan 8.250 nan 0.000 0.446 50 D N -0.236 120.127 120.400 -0.061 0.000 2.116 50 D HA -0.187 4.453 4.640 -0.001 0.000 0.193 50 D C 1.833 178.251 176.300 0.196 0.000 0.998 50 D CA 0.990 54.992 54.000 0.004 0.000 0.836 50 D CB -0.239 40.506 40.800 -0.092 0.000 0.951 50 D HN 0.301 nan 8.370 nan 0.000 0.449 51 W N 1.036 122.441 121.300 0.175 0.000 2.355 51 W HA -0.005 4.655 4.660 -0.001 0.000 0.309 51 W C 2.455 179.122 176.519 0.246 0.000 1.206 51 W CA 0.144 57.676 57.345 0.311 0.000 1.284 51 W CB -1.315 28.320 29.460 0.292 0.000 1.145 51 W HN 0.052 nan 8.180 nan 0.000 0.502 52 L N 0.294 121.753 121.223 0.393 0.000 2.042 52 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 52 L C 2.484 179.455 176.870 0.168 0.000 1.076 52 L CA 1.526 56.514 54.840 0.246 0.000 0.749 52 L CB -0.712 41.454 42.059 0.179 0.000 0.893 52 L HN -0.047 nan 8.230 nan 0.000 0.432 53 K N -0.079 120.410 120.400 0.148 0.000 2.097 53 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 53 K C 2.045 178.697 176.600 0.086 0.000 1.050 53 K CA 1.147 57.493 56.287 0.099 0.000 0.938 53 K CB -0.076 32.470 32.500 0.077 0.000 0.718 53 K HN 0.283 nan 8.250 nan 0.000 0.442 54 I N 0.642 121.279 120.570 0.113 0.000 2.179 54 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 54 I C 2.147 178.210 176.117 -0.089 0.000 1.088 54 I CA 1.130 62.439 61.300 0.015 0.000 1.357 54 I CB -0.289 37.728 38.000 0.028 0.000 1.051 54 I HN -0.064 nan 8.210 nan 0.000 0.409 55 V N 0.799 120.677 119.914 -0.061 0.000 2.358 55 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 55 V C 2.458 178.602 176.094 0.083 0.000 1.047 55 V CA 1.724 63.979 62.300 -0.075 0.000 1.035 55 V CB -0.815 31.020 31.823 0.020 0.000 0.658 55 V HN 0.373 nan 8.190 nan 0.000 0.452 56 R N 0.449 121.005 120.500 0.093 0.000 2.093 56 R HA 0.037 4.376 4.340 -0.001 0.000 0.224 56 R C 2.520 178.863 176.300 0.071 0.000 1.101 56 R CA 1.135 57.293 56.100 0.096 0.000 0.979 56 R CB -0.753 29.593 30.300 0.077 0.000 0.877 56 R HN 0.555 nan 8.270 nan 0.000 0.441 57 G N 0.965 109.797 108.800 0.053 0.000 2.421 57 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 57 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 57 G C 1.325 176.252 174.900 0.045 0.000 1.171 57 G CA 0.674 45.796 45.100 0.037 0.000 0.775 57 G HN 0.245 nan 8.290 nan 0.000 0.543 58 E N 0.319 120.556 120.200 0.061 0.000 2.347 58 E HA 0.224 4.574 4.350 -0.001 0.000 0.196 58 E C 2.590 179.355 176.600 0.274 0.000 1.008 58 E CA 0.862 57.329 56.400 0.112 0.000 0.852 58 E CB -0.208 29.508 29.700 0.028 0.000 0.783 58 E HN 0.329 nan 8.360 nan 0.000 0.505 59 A N 0.761 123.739 122.820 0.263 0.000 1.835 59 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 59 A C 2.071 179.576 177.584 -0.132 0.000 1.199 59 A CA 1.695 53.737 52.037 0.008 0.000 0.615 59 A CB -0.622 18.393 19.000 0.025 0.000 0.838 59 A HN 0.324 nan 8.150 nan 0.000 0.444 60 E N -0.416 119.754 120.200 -0.051 0.000 2.516 60 E HA -0.119 4.231 4.350 -0.001 0.000 0.199 60 E C 1.918 178.490 176.600 -0.047 0.000 1.069 60 E CA 0.261 56.624 56.400 -0.062 0.000 0.876 60 E CB -0.074 29.606 29.700 -0.034 0.000 0.843 60 E HN 0.731 nan 8.360 nan 0.000 0.530 61 Q N -0.628 119.158 119.800 -0.023 0.000 2.137 61 Q HA -0.075 4.265 4.340 -0.001 0.000 0.198 61 Q C 2.174 178.151 176.000 -0.038 0.000 0.960 61 Q CA 1.034 56.830 55.803 -0.012 0.000 0.847 61 Q CB 0.036 28.787 28.738 0.022 0.000 0.915 61 Q HN 0.272 nan 8.270 nan 0.000 0.448 62 A N 1.534 124.304 122.820 -0.083 0.000 1.902 62 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 62 A C 2.045 179.541 177.584 -0.146 0.000 1.181 62 A CA 1.185 53.137 52.037 -0.142 0.000 0.623 62 A CB -0.352 18.439 19.000 -0.349 0.000 0.818 62 A HN 0.184 nan 8.150 nan 0.000 0.443 63 R N -0.711 119.691 120.500 -0.163 0.000 2.092 63 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 63 R C 2.019 178.269 176.300 -0.083 0.000 1.119 63 R CA 1.384 57.407 56.100 -0.128 0.000 0.970 63 R CB -0.516 29.709 30.300 -0.125 0.000 0.864 63 R HN 0.398 nan 8.270 nan 0.000 0.440 64 V N 1.087 120.961 119.914 -0.066 0.000 2.358 64 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 64 V C 2.474 178.543 176.094 -0.042 0.000 1.047 64 V CA 1.890 64.162 62.300 -0.045 0.000 1.035 64 V CB -0.691 31.112 31.823 -0.032 0.000 0.658 64 V HN 0.381 nan 8.190 nan 0.000 0.452 65 A N 0.106 122.900 122.820 -0.044 0.000 1.883 65 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 65 A C 2.357 179.915 177.584 -0.043 0.000 1.186 65 A CA 2.566 54.581 52.037 -0.037 0.000 0.624 65 A CB -0.990 17.991 19.000 -0.032 0.000 0.822 65 A HN 0.594 nan 8.150 nan 0.000 0.444 66 V N -0.785 119.094 119.914 -0.058 0.000 2.270 66 V HA -0.101 4.019 4.120 -0.001 0.000 0.245 66 V C 2.842 178.903 176.094 -0.054 0.000 1.043 66 V CA 3.852 66.116 62.300 -0.061 0.000 1.014 66 V CB -1.704 30.072 31.823 -0.079 0.000 0.645 66 V HN 0.674 nan 8.190 nan 0.000 0.447 67 R N 0.488 120.955 120.500 -0.055 0.000 2.096 67 R HA -0.251 4.089 4.340 -0.001 0.000 0.240 67 R C 2.195 178.473 176.300 -0.037 0.000 1.139 67 R CA 2.031 58.102 56.100 -0.047 0.000 0.952 67 R CB -1.901 28.372 30.300 -0.044 0.000 0.854 67 R HN 0.842 nan 8.270 nan 0.000 0.436 68 N N 0.329 119.009 118.700 -0.033 0.000 2.006 68 N HA -0.143 4.597 4.740 -0.001 0.000 0.196 68 N C 2.133 177.627 175.510 -0.026 0.000 1.057 68 N CA 2.443 55.477 53.050 -0.026 0.000 0.853 68 N CB -0.524 37.949 38.487 -0.022 0.000 1.051 68 N HN 0.421 nan 8.380 nan 0.000 0.423 69 V N 0.741 120.638 119.914 -0.028 0.000 3.330 69 V HA -0.055 4.064 4.120 -0.001 0.000 0.273 69 V C 2.072 178.147 176.094 -0.031 0.000 1.179 69 V CA 2.301 64.585 62.300 -0.027 0.000 1.174 69 V CB -1.018 30.789 31.823 -0.027 0.000 0.794 69 V HN 0.350 nan 8.190 nan 0.000 0.527 70 G N -0.122 108.656 108.800 -0.036 0.000 2.570 70 G HA2 0.081 4.041 3.960 -0.001 0.000 0.209 70 G HA3 0.081 4.041 3.960 -0.001 0.000 0.209 70 G C 1.188 176.068 174.900 -0.033 0.000 1.168 70 G CA 0.436 45.512 45.100 -0.040 0.000 0.831 70 G HN 0.743 nan 8.290 nan 0.000 0.564 75 D N 0.164 120.559 120.400 -0.008 0.000 2.324 75 D HA 0.220 4.860 4.640 -0.001 0.000 0.212 75 D C 1.627 177.926 176.300 -0.002 0.000 0.984 75 D CA 1.382 55.380 54.000 -0.004 0.000 0.885 75 D CB -0.447 40.351 40.800 -0.004 0.000 0.996 75 D HN 0.393 nan 8.370 nan 0.000 0.505 76 K N -0.003 120.394 120.400 -0.004 0.000 2.487 76 K HA 0.693 5.012 4.320 -0.001 0.000 0.192 76 K C 2.142 178.740 176.600 -0.003 0.000 1.027 76 K CA 1.109 57.395 56.287 -0.003 0.000 1.054 76 K CB -0.417 32.080 32.500 -0.004 0.000 0.824 76 K HN 0.604 nan 8.250 nan 0.000 0.510 77 A N 0.665 123.482 122.820 -0.006 0.000 1.871 77 A HA 0.474 4.794 4.320 -0.001 0.000 0.211 77 A C 2.747 180.328 177.584 -0.006 0.000 1.207 77 A CA 1.257 53.288 52.037 -0.011 0.000 0.620 77 A CB -0.700 18.288 19.000 -0.020 0.000 0.860 77 A HN 0.755 nan 8.150 nan 0.000 0.450 78 A N 0.186 123.006 122.820 -0.000 0.000 1.978 78 A HA 0.102 4.422 4.320 -0.001 0.000 0.220 78 A C 2.425 180.024 177.584 0.025 0.000 1.170 78 A CA 2.165 54.212 52.037 0.015 0.000 0.636 78 A CB -0.963 18.048 19.000 0.018 0.000 0.810 78 A HN 1.067 nan 8.150 nan 0.000 0.448 79 A N -0.718 122.112 122.820 0.017 0.000 1.908 79 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 79 A C 2.259 179.857 177.584 0.023 0.000 1.181 79 A CA 1.961 54.008 52.037 0.018 0.000 0.627 79 A CB -0.973 18.033 19.000 0.012 0.000 0.818 79 A HN 0.645 nan 8.150 nan 0.000 0.445 80 L N -0.711 120.524 121.223 0.020 0.000 2.131 80 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 80 L C 2.788 179.684 176.870 0.043 0.000 1.092 80 L CA 1.409 56.264 54.840 0.025 0.000 0.759 80 L CB -2.308 39.761 42.059 0.015 0.000 0.903 80 L HN 0.702 nan 8.230 nan 0.000 0.435 81 G N -1.191 107.642 108.800 0.054 0.000 2.744 81 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.211 81 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.211 81 G C 1.771 176.730 174.900 0.098 0.000 1.143 81 G CA 0.704 45.869 45.100 0.107 0.000 0.788 81 G HN 0.604 nan 8.290 nan 0.000 0.534 82 K N 0.326 120.762 120.400 0.060 0.000 2.459 82 K HA 0.169 4.489 4.320 -0.001 0.000 0.193 82 K C 0.599 177.220 176.600 0.035 0.000 1.030 82 K CA 0.639 56.951 56.287 0.041 0.000 1.026 82 K CB -0.110 32.407 32.500 0.029 0.000 0.809 82 K HN 0.315 nan 8.250 nan 0.000 0.504 83 D N -0.765 119.660 120.400 0.041 0.000 2.268 83 D HA 0.363 5.003 4.640 -0.001 0.000 0.249 83 D C 1.085 177.410 176.300 0.041 0.000 1.008 83 D CA 0.232 54.253 54.000 0.035 0.000 0.939 83 D CB 1.845 42.664 40.800 0.032 0.000 1.170 83 D HN 0.151 nan 8.370 nan 0.000 0.468 84 K N 0.447 120.867 120.400 0.033 0.000 2.426 84 K HA 0.106 4.426 4.320 -0.001 0.000 0.193 84 K C 1.602 178.226 176.600 0.041 0.000 1.028 84 K CA 1.375 57.684 56.287 0.036 0.000 1.047 84 K CB -1.035 31.481 32.500 0.026 0.000 0.821 84 K HN 0.573 nan 8.250 nan 0.000 0.513 85 E N 0.414 120.636 120.200 0.038 0.000 2.001 85 E HA 0.241 4.591 4.350 -0.001 0.000 0.195 85 E C 1.625 178.253 176.600 0.047 0.000 1.002 85 E CA 1.467 57.889 56.400 0.037 0.000 0.819 85 E CB -1.379 28.339 29.700 0.030 0.000 0.769 85 E HN 1.122 nan 8.360 nan 0.000 0.454 86 I N 1.419 122.020 120.570 0.052 0.000 2.779 86 I HA 0.492 4.662 4.170 -0.001 0.000 0.285 86 I C 0.406 176.579 176.117 0.092 0.000 1.134 86 I CA 0.060 61.396 61.300 0.060 0.000 1.398 86 I CB 0.383 38.411 38.000 0.048 0.000 1.404 86 I HN 0.461 nan 8.210 nan 0.000 0.587 87 N N 3.245 122.008 118.700 0.105 0.000 2.408 87 N HA 0.103 4.842 4.740 -0.001 0.000 0.257 87 N C 0.319 175.941 175.510 0.185 0.000 1.064 87 N CA -0.454 52.697 53.050 0.168 0.000 0.952 87 N CB 0.613 39.205 38.487 0.174 0.000 1.093 87 N HN 0.859 nan 8.380 nan 0.000 0.490 88 W N 4.788 126.082 121.300 -0.010 0.000 2.325 88 W HA -0.173 4.486 4.660 -0.001 0.000 0.299 88 W C 0.736 177.151 176.519 -0.174 0.000 1.215 88 W CA 1.283 58.544 57.345 -0.139 0.000 1.244 88 W CB -0.367 28.923 29.460 -0.284 0.000 1.140 88 W HN 0.634 nan 8.180 nan 0.000 0.523 89 F N 0.502 120.526 119.950 0.124 0.000 2.641 89 F HA -0.138 4.389 4.527 0.000 0.000 0.298 89 F C 1.684 177.383 175.800 -0.169 0.000 1.146 89 F CA 1.276 59.237 58.000 -0.065 0.000 1.464 89 F CB -0.392 38.665 39.000 0.096 0.000 1.101 89 F HN -0.169 nan 8.300 nan 0.000 0.585 90 D N -0.441 119.954 120.400 -0.008 0.000 2.349 90 D HA 0.119 4.759 4.640 -0.001 0.000 0.214 90 D C 2.156 178.392 176.300 -0.108 0.000 1.063 90 D CA 0.469 54.450 54.000 -0.032 0.000 0.847 90 D CB 0.125 40.935 40.800 0.017 0.000 0.933 90 D HN 0.303 nan 8.370 nan 0.000 0.513 91 I N 0.001 120.424 120.570 -0.245 0.000 2.584 91 I HA -0.153 4.017 4.170 -0.001 0.000 0.255 91 I C 2.375 178.364 176.117 -0.213 0.000 1.145 91 I CA 0.354 61.511 61.300 -0.240 0.000 1.462 91 I CB -0.046 37.748 38.000 -0.343 0.000 1.102 91 I HN -0.121 nan 8.210 nan 0.000 0.433 92 S N 0.621 116.146 115.700 -0.291 0.000 2.392 92 S HA -0.334 4.135 4.470 -0.001 0.000 0.232 92 S C 2.061 176.634 174.600 -0.045 0.000 1.041 92 S CA 2.249 60.341 58.200 -0.179 0.000 1.026 92 S CB -0.261 62.818 63.200 -0.202 0.000 0.845 92 S HN 0.545 nan 8.310 nan 0.000 0.465 93 Q N 0.176 119.957 119.800 -0.033 0.000 2.049 93 Q HA -0.043 4.297 4.340 -0.001 0.000 0.198 93 Q C 2.401 178.475 176.000 0.123 0.000 0.971 93 Q CA 1.667 57.509 55.803 0.064 0.000 0.833 93 Q CB -0.759 27.994 28.738 0.026 0.000 0.896 93 Q HN 0.661 nan 8.270 nan 0.000 0.434 94 S N 1.594 117.320 115.700 0.043 0.000 2.365 94 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 94 S C 1.946 176.569 174.600 0.038 0.000 1.039 94 S CA 1.790 60.010 58.200 0.033 0.000 1.033 94 S CB -0.873 62.324 63.200 -0.004 0.000 0.887 94 S HN 0.393 nan 8.310 nan 0.000 0.447 95 L N -1.609 119.634 121.223 0.032 0.000 2.129 95 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 95 L C 2.417 179.337 176.870 0.083 0.000 1.087 95 L CA 1.560 56.421 54.840 0.035 0.000 0.757 95 L CB -0.364 41.707 42.059 0.020 0.000 0.896 95 L HN 0.763 nan 8.230 nan 0.000 0.434 96 W N 1.221 122.493 121.300 -0.047 0.000 2.481 96 W HA -0.081 4.579 4.660 -0.000 0.000 0.293 96 W C 2.009 178.509 176.519 -0.031 0.000 1.201 96 W CA 1.051 58.374 57.345 -0.037 0.000 1.328 96 W CB 0.044 29.482 29.460 -0.036 0.000 1.112 96 W HN 0.084 nan 8.180 nan 0.000 0.546 97 D N -0.052 120.379 120.400 0.051 0.000 2.144 97 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 97 D C 2.313 178.497 176.300 -0.192 0.000 0.984 97 D CA 1.623 55.542 54.000 -0.134 0.000 0.834 97 D CB -0.638 40.185 40.800 0.038 0.000 0.955 97 D HN 0.033 nan 8.370 nan 0.000 0.465 98 V N 0.310 120.154 119.914 -0.116 0.000 2.407 98 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 98 V C 2.268 178.263 176.094 -0.165 0.000 1.055 98 V CA 1.545 63.778 62.300 -0.111 0.000 1.049 98 V CB -0.278 31.506 31.823 -0.065 0.000 0.662 98 V HN 0.130 nan 8.190 nan 0.000 0.455 99 Q N -0.623 119.040 119.800 -0.228 0.000 2.245 99 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 99 Q C 2.143 177.935 176.000 -0.347 0.000 0.955 99 Q CA 1.123 56.772 55.803 -0.256 0.000 0.870 99 Q CB -0.083 28.507 28.738 -0.247 0.000 0.945 99 Q HN 0.311 nan 8.270 nan 0.000 0.461 100 K N -0.904 119.193 120.400 -0.504 0.000 2.228 100 K HA 0.032 4.352 4.320 -0.001 0.000 0.202 100 K C 1.901 178.342 176.600 -0.266 0.000 1.051 100 K CA 0.430 56.434 56.287 -0.472 0.000 0.960 100 K CB -0.394 31.703 32.500 -0.672 0.000 0.743 100 K HN 0.151 nan 8.250 nan 0.000 0.458 101 L N -0.010 121.085 121.223 -0.214 0.000 2.044 101 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 101 L C 2.515 179.311 176.870 -0.123 0.000 1.075 101 L CA 1.809 56.565 54.840 -0.139 0.000 0.747 101 L CB -1.433 40.561 42.059 -0.109 0.000 0.903 101 L HN 0.300 nan 8.230 nan 0.000 0.435 102 T N -1.173 113.304 114.554 -0.129 0.000 2.665 102 T HA -0.294 4.056 4.350 -0.001 0.000 0.268 102 T C 1.685 176.319 174.700 -0.110 0.000 1.035 102 T CA 2.125 64.159 62.100 -0.110 0.000 1.151 102 T CB -0.421 68.383 68.868 -0.106 0.000 0.862 102 T HN 0.559 nan 8.240 nan 0.000 0.438 103 D N 0.455 120.777 120.400 -0.130 0.000 2.117 103 D HA -0.028 4.612 4.640 -0.001 0.000 0.197 103 D C 2.177 178.419 176.300 -0.096 0.000 0.987 103 D CA 1.305 55.237 54.000 -0.113 0.000 0.829 103 D CB -0.317 40.402 40.800 -0.135 0.000 0.961 103 D HN 0.381 nan 8.370 nan 0.000 0.460 104 A N 0.476 123.235 122.820 -0.102 0.000 1.873 104 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 104 A C 2.383 179.924 177.584 -0.071 0.000 1.186 104 A CA 2.141 54.130 52.037 -0.079 0.000 0.616 104 A CB -1.134 17.819 19.000 -0.078 0.000 0.823 104 A HN 0.297 nan 8.150 nan 0.000 0.442 105 A N 0.128 122.902 122.820 -0.078 0.000 1.873 105 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 105 A C 2.167 179.698 177.584 -0.088 0.000 1.193 105 A CA 1.798 53.789 52.037 -0.076 0.000 0.629 105 A CB -0.685 18.268 19.000 -0.079 0.000 0.826 105 A HN 0.509 nan 8.150 nan 0.000 0.447 106 I N -0.853 119.661 120.570 -0.094 0.000 2.202 106 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 106 I C 2.450 178.513 176.117 -0.091 0.000 1.091 106 I CA 1.605 62.841 61.300 -0.106 0.000 1.368 106 I CB -0.374 37.568 38.000 -0.096 0.000 1.058 106 I HN 0.304 nan 8.210 nan 0.000 0.410 107 K N 0.863 121.221 120.400 -0.069 0.000 2.152 107 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 107 K C 2.087 178.663 176.600 -0.041 0.000 1.048 107 K CA 1.321 57.578 56.287 -0.050 0.000 0.933 107 K CB -0.092 32.383 32.500 -0.042 0.000 0.721 107 K HN 0.302 nan 8.250 nan 0.000 0.447 108 K N 0.655 121.028 120.400 -0.045 0.000 2.057 108 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 108 K C 2.125 178.712 176.600 -0.022 0.000 1.050 108 K CA 1.119 57.389 56.287 -0.027 0.000 0.935 108 K CB -0.105 32.380 32.500 -0.026 0.000 0.715 108 K HN 0.093 nan 8.250 nan 0.000 0.439 109 I N 1.507 122.031 120.570 -0.077 0.000 2.127 109 I HA -0.287 3.882 4.170 -0.001 0.000 0.241 109 I C 2.333 178.394 176.117 -0.093 0.000 1.075 109 I CA 1.232 62.438 61.300 -0.156 0.000 1.334 109 I CB -0.271 37.510 38.000 -0.365 0.000 1.040 109 I HN 0.175 nan 8.210 nan 0.000 0.405 110 E N 1.021 121.169 120.200 -0.088 0.000 2.070 110 E HA -0.283 4.067 4.350 -0.001 0.000 0.197 110 E C 2.310 178.920 176.600 0.016 0.000 1.004 110 E CA 1.736 58.112 56.400 -0.040 0.000 0.805 110 E CB -0.471 29.206 29.700 -0.038 0.000 0.744 110 E HN 0.554 nan 8.360 nan 0.000 0.451 111 A N 1.554 124.384 122.820 0.016 0.000 1.902 111 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 111 A C 2.462 180.083 177.584 0.063 0.000 1.181 111 A CA 2.227 54.284 52.037 0.034 0.000 0.623 111 A CB -0.620 18.393 19.000 0.021 0.000 0.818 111 A HN 0.287 nan 8.150 nan 0.000 0.443 112 A N -0.487 122.387 122.820 0.089 0.000 1.877 112 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 112 A C 2.161 179.860 177.584 0.191 0.000 1.186 112 A CA 1.765 53.889 52.037 0.145 0.000 0.620 112 A CB -0.682 18.464 19.000 0.243 0.000 0.822 112 A HN 0.686 nan 8.150 nan 0.000 0.443 113 L N -0.263 121.115 121.223 0.258 0.000 2.017 113 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 113 L C 2.733 179.691 176.870 0.147 0.000 1.073 113 L CA 2.225 57.214 54.840 0.249 0.000 0.745 113 L CB -0.719 41.465 42.059 0.209 0.000 0.894 113 L HN 0.366 nan 8.230 nan 0.000 0.432 114 A N -0.786 122.099 122.820 0.108 0.000 1.865 114 A HA -0.301 4.019 4.320 -0.001 0.000 0.217 114 A C 2.073 179.714 177.584 0.096 0.000 1.191 114 A CA 2.123 54.213 52.037 0.088 0.000 0.623 114 A CB -1.146 17.891 19.000 0.063 0.000 0.826 114 A HN 0.529 nan 8.150 nan 0.000 0.444 115 D N -1.347 119.105 120.400 0.086 0.000 2.116 115 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 115 D C 1.862 178.235 176.300 0.121 0.000 0.998 115 D CA 1.881 55.932 54.000 0.085 0.000 0.836 115 D CB -0.215 40.614 40.800 0.048 0.000 0.951 115 D HN 0.361 nan 8.370 nan 0.000 0.449 116 M N 0.565 120.231 119.600 0.109 0.000 2.099 116 M HA -0.083 4.397 4.480 -0.001 0.000 0.262 116 M C 1.671 178.115 176.300 0.241 0.000 1.067 116 M CA 1.566 56.954 55.300 0.147 0.000 1.124 116 M CB -0.187 32.460 32.600 0.078 0.000 1.353 116 M HN -0.026 nan 8.290 nan 0.000 0.410 117 E N -0.335 119.977 120.200 0.187 0.000 2.118 117 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 117 E C 1.954 178.658 176.600 0.173 0.000 0.992 117 E CA 1.167 57.676 56.400 0.181 0.000 0.804 117 E CB -0.317 29.465 29.700 0.137 0.000 0.741 117 E HN 0.647 nan 8.360 nan 0.000 0.458 118 A N 1.177 124.094 122.820 0.162 0.000 1.845 118 A HA -0.214 4.106 4.320 -0.001 0.000 0.215 118 A C 1.889 179.577 177.584 0.173 0.000 1.195 118 A CA 1.491 53.612 52.037 0.140 0.000 0.616 118 A CB -1.235 17.840 19.000 0.125 0.000 0.832 118 A HN 0.505 nan 8.150 nan 0.000 0.443 119 W N 0.415 121.732 121.300 0.029 0.000 2.304 119 W HA -0.245 4.415 4.660 -0.000 0.000 0.315 119 W C 1.631 178.165 176.519 0.025 0.000 1.233 119 W CA 2.207 59.559 57.345 0.013 0.000 1.261 119 W CB -0.507 28.948 29.460 -0.008 0.000 1.150 119 W HN 0.259 nan 8.180 nan 0.000 0.494 120 L N 0.176 121.528 121.223 0.215 0.000 2.127 120 L HA -0.156 4.184 4.340 -0.001 0.000 0.211 120 L C 2.285 179.166 176.870 0.017 0.000 1.089 120 L CA 2.487 57.381 54.840 0.091 0.000 0.757 120 L CB -1.457 40.787 42.059 0.308 0.000 0.899 120 L HN 0.268 nan 8.230 nan 0.000 0.434 121 T N -4.892 109.678 114.554 0.027 0.000 3.296 121 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 121 T C 0.304 175.001 174.700 -0.004 0.000 1.014 121 T CA 0.289 62.410 62.100 0.034 0.000 0.920 121 T CB -0.088 68.821 68.868 0.068 0.000 1.143 121 T HN 0.242 nan 8.240 nan 0.000 0.522 122 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 122 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 122 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 122 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481