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 1zpq_1_A DATA FIRST_RESID 6 DATA SEQUENCE KRNEALRIES ALLNKIAMLG TEKTAEAVGV DKSQISRWKR DWIPKFSMLL DATA SEQUENCE AVLEWGVVDD DMARLARQVA AILT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.000 6 K C 0.000 176.505 176.600 -0.158 0.000 0.000 6 K CA 0.000 56.212 56.287 -0.125 0.000 0.000 6 K CB 0.000 32.441 32.500 -0.097 0.000 0.000 7 R N 2.026 122.378 120.500 -0.248 0.000 3.804 7 R HA -0.181 4.159 4.340 0.000 0.000 0.286 7 R C 0.319 176.536 176.300 -0.137 0.000 1.192 7 R CA 1.363 57.326 56.100 -0.227 0.000 0.801 7 R CB -1.293 28.863 30.300 -0.241 0.000 1.180 7 R HN 0.587 nan 8.270 nan 0.000 0.509 8 N N -0.388 118.249 118.700 -0.106 0.000 2.230 8 N HA -0.032 4.708 4.740 0.000 0.000 0.202 8 N C 0.856 176.323 175.510 -0.073 0.000 1.119 8 N CA 0.090 53.095 53.050 -0.075 0.000 0.851 8 N CB 0.347 38.801 38.487 -0.055 0.000 0.990 8 N HN 0.069 nan 8.380 nan 0.000 0.497 9 E N 1.415 121.557 120.200 -0.097 0.000 2.114 9 E HA -0.186 4.164 4.350 0.000 0.000 0.199 9 E C 1.801 178.356 176.600 -0.076 0.000 1.008 9 E CA 1.513 57.862 56.400 -0.086 0.000 0.810 9 E CB -0.654 28.975 29.700 -0.117 0.000 0.739 9 E HN 0.582 nan 8.360 nan 0.000 0.456 10 A N 1.078 123.847 122.820 -0.086 0.000 1.917 10 A HA -0.208 4.112 4.320 0.000 0.000 0.219 10 A C 2.288 179.843 177.584 -0.049 0.000 1.182 10 A CA 1.667 53.664 52.037 -0.067 0.000 0.633 10 A CB -0.711 18.250 19.000 -0.064 0.000 0.819 10 A HN 0.269 nan 8.150 nan 0.000 0.448 11 L N -0.364 120.832 121.223 -0.045 0.000 2.083 11 L HA -0.107 4.233 4.340 0.000 0.000 0.209 11 L C 2.452 179.306 176.870 -0.026 0.000 1.083 11 L CA 2.276 57.098 54.840 -0.030 0.000 0.752 11 L CB -0.488 41.554 42.059 -0.028 0.000 0.899 11 L HN 0.479 nan 8.230 nan 0.000 0.433 12 R N -0.914 119.568 120.500 -0.031 0.000 2.148 12 R HA -0.086 4.254 4.340 0.000 0.000 0.223 12 R C 1.949 178.232 176.300 -0.028 0.000 1.088 12 R CA 0.923 57.008 56.100 -0.025 0.000 0.985 12 R CB 0.029 30.314 30.300 -0.025 0.000 0.880 12 R HN 0.331 nan 8.270 nan 0.000 0.451 13 I N 1.043 121.589 120.570 -0.040 0.000 2.206 13 I HA -0.200 3.970 4.170 0.000 0.000 0.239 13 I C 2.362 178.453 176.117 -0.043 0.000 1.078 13 I CA 1.279 62.546 61.300 -0.056 0.000 1.367 13 I CB -1.416 36.532 38.000 -0.088 0.000 1.078 13 I HN 0.316 nan 8.210 nan 0.000 0.413 14 E N 0.797 120.979 120.200 -0.030 0.000 2.147 14 E HA -0.291 4.059 4.350 0.000 0.000 0.199 14 E C 2.310 178.917 176.600 0.010 0.000 1.005 14 E CA 2.008 58.407 56.400 -0.000 0.000 0.810 14 E CB 0.020 29.724 29.700 0.007 0.000 0.736 14 E HN 0.325 nan 8.360 nan 0.000 0.460 15 S N -0.544 115.156 115.700 0.000 0.000 2.355 15 S HA -0.094 4.377 4.470 0.000 0.000 0.222 15 S C 1.995 176.600 174.600 0.008 0.000 1.031 15 S CA 1.248 59.451 58.200 0.005 0.000 0.993 15 S CB -0.267 62.932 63.200 -0.002 0.000 0.859 15 S HN 0.463 nan 8.310 nan 0.000 0.453 16 A N 0.660 123.478 122.820 -0.003 0.000 2.016 16 A HA 0.250 4.570 4.320 0.000 0.000 0.217 16 A C 2.158 179.747 177.584 0.008 0.000 1.162 16 A CA 0.721 52.757 52.037 -0.001 0.000 0.662 16 A CB -0.469 18.524 19.000 -0.012 0.000 0.812 16 A HN 0.561 nan 8.150 nan 0.000 0.450 17 L N -0.804 120.425 121.223 0.011 0.000 2.049 17 L HA -0.051 4.289 4.340 0.000 0.000 0.203 17 L C 2.435 179.341 176.870 0.060 0.000 1.074 17 L CA 0.810 55.671 54.840 0.034 0.000 0.749 17 L CB -0.379 41.706 42.059 0.042 0.000 0.907 17 L HN 0.345 nan 8.230 nan 0.000 0.439 18 L N 0.116 121.374 121.223 0.060 0.000 2.127 18 L HA -0.265 4.075 4.340 0.000 0.000 0.211 18 L C 2.467 179.368 176.870 0.051 0.000 1.089 18 L CA 1.168 56.048 54.840 0.067 0.000 0.757 18 L CB -0.673 41.421 42.059 0.059 0.000 0.899 18 L HN 0.484 nan 8.230 nan 0.000 0.434 19 N N 0.825 119.547 118.700 0.036 0.000 2.106 19 N HA -0.195 4.545 4.740 0.000 0.000 0.188 19 N C 1.769 177.297 175.510 0.030 0.000 1.029 19 N CA 1.411 54.478 53.050 0.029 0.000 0.848 19 N CB 0.097 38.596 38.487 0.019 0.000 1.007 19 N HN 0.306 nan 8.380 nan 0.000 0.423 20 K N 0.495 120.915 120.400 0.033 0.000 2.057 20 K HA -0.048 4.272 4.320 0.000 0.000 0.207 20 K C 2.250 178.875 176.600 0.040 0.000 1.049 20 K CA 0.987 57.294 56.287 0.033 0.000 0.931 20 K CB -0.024 32.497 32.500 0.035 0.000 0.714 20 K HN 0.231 nan 8.250 nan 0.000 0.440 21 I N 1.004 121.608 120.570 0.056 0.000 2.052 21 I HA -0.358 3.812 4.170 0.000 0.000 0.235 21 I C 2.533 178.675 176.117 0.042 0.000 1.046 21 I CA 1.463 62.799 61.300 0.061 0.000 1.308 21 I CB -0.576 37.480 38.000 0.092 0.000 1.031 21 I HN 0.194 nan 8.210 nan 0.000 0.395 22 A N 0.303 123.147 122.820 0.041 0.000 1.903 22 A HA -0.315 4.006 4.320 0.000 0.000 0.219 22 A C 2.401 179.998 177.584 0.022 0.000 1.191 22 A CA 2.246 54.301 52.037 0.030 0.000 0.638 22 A CB -0.841 18.176 19.000 0.029 0.000 0.823 22 A HN 0.510 nan 8.150 nan 0.000 0.451 23 M N -1.511 118.102 119.600 0.022 0.000 2.446 23 M HA -0.082 4.398 4.480 0.000 0.000 0.263 23 M C 1.048 177.357 176.300 0.015 0.000 1.066 23 M CA 1.206 56.516 55.300 0.017 0.000 1.087 23 M CB -0.053 32.557 32.600 0.017 0.000 1.406 23 M HN 0.350 nan 8.290 nan 0.000 0.459 24 L N -1.313 119.920 121.223 0.017 0.000 2.609 24 L HA 0.404 4.744 4.340 0.000 0.000 0.230 24 L C 0.684 177.558 176.870 0.008 0.000 1.064 24 L CA 0.904 55.752 54.840 0.013 0.000 0.873 24 L CB 0.326 42.395 42.059 0.016 0.000 1.139 24 L HN 0.307 nan 8.230 nan 0.000 0.490 25 G N -0.911 107.894 108.800 0.009 0.000 2.873 25 G HA2 -0.047 3.913 3.960 0.000 0.000 0.507 25 G HA3 -0.047 3.913 3.960 0.000 0.000 0.507 25 G C 0.149 175.050 174.900 0.001 0.000 1.440 25 G CA -0.237 44.864 45.100 0.002 0.000 1.016 25 G HN -0.129 nan 8.290 nan 0.000 0.615 26 T N 0.502 115.058 114.554 0.003 0.000 3.317 26 T HA 0.228 4.578 4.350 0.000 0.000 0.250 26 T C 1.209 175.896 174.700 -0.021 0.000 1.106 26 T CA 1.258 63.360 62.100 0.002 0.000 0.986 26 T CB 0.373 69.250 68.868 0.014 0.000 1.010 26 T HN 0.680 nan 8.240 nan 0.000 0.560 27 E N 0.343 120.526 120.200 -0.029 0.000 2.701 27 E HA 0.037 4.387 4.350 0.000 0.000 0.201 27 E C 1.220 177.791 176.600 -0.049 0.000 0.961 27 E CA 0.015 56.387 56.400 -0.047 0.000 1.659 27 E CB 0.299 29.978 29.700 -0.036 0.000 1.970 27 E HN 0.228 nan 8.360 nan 0.000 1.021 28 K N 0.348 120.729 120.400 -0.032 0.000 2.286 28 K HA -0.070 4.250 4.320 0.000 0.000 0.203 28 K C 1.720 178.300 176.600 -0.034 0.000 1.045 28 K CA 1.748 58.018 56.287 -0.028 0.000 0.935 28 K CB -0.050 32.441 32.500 -0.016 0.000 0.737 28 K HN -0.007 nan 8.250 nan 0.000 0.460 29 T N 0.436 114.967 114.554 -0.038 0.000 2.983 29 T HA 0.090 4.440 4.350 0.000 0.000 0.250 29 T C 1.962 176.602 174.700 -0.100 0.000 1.037 29 T CA 0.786 62.860 62.100 -0.044 0.000 1.142 29 T CB -0.001 68.857 68.868 -0.017 0.000 0.876 29 T HN 0.311 nan 8.240 nan 0.000 0.455 30 A N 1.707 124.446 122.820 -0.135 0.000 2.119 30 A HA -0.042 4.278 4.320 0.000 0.000 0.217 30 A C 1.955 179.407 177.584 -0.220 0.000 1.153 30 A CA 1.530 53.416 52.037 -0.252 0.000 0.692 30 A CB -0.315 18.541 19.000 -0.241 0.000 0.799 30 A HN 0.674 nan 8.150 nan 0.000 0.458 31 E N -0.669 119.449 120.200 -0.137 0.000 2.251 31 E HA 0.368 4.718 4.350 0.000 0.000 0.194 31 E C 1.783 178.328 176.600 -0.091 0.000 0.964 31 E CA 0.687 57.021 56.400 -0.111 0.000 0.868 31 E CB -0.644 29.010 29.700 -0.077 0.000 0.828 31 E HN 0.277 nan 8.360 nan 0.000 0.481 32 A N 1.713 124.487 122.820 -0.076 0.000 1.917 32 A HA -0.184 4.136 4.320 0.000 0.000 0.219 32 A C 2.497 180.043 177.584 -0.063 0.000 1.182 32 A CA 2.440 54.445 52.037 -0.054 0.000 0.633 32 A CB -0.967 18.012 19.000 -0.036 0.000 0.819 32 A HN 0.386 nan 8.150 nan 0.000 0.448 33 V N -3.851 116.004 119.914 -0.097 0.000 2.575 33 V HA 0.533 4.653 4.120 0.000 0.000 0.242 33 V C 1.069 177.073 176.094 -0.151 0.000 1.045 33 V CA 1.046 63.281 62.300 -0.109 0.000 1.065 33 V CB -0.815 30.941 31.823 -0.112 0.000 0.717 33 V HN 1.953 nan 8.190 nan 0.000 0.467 34 G N -0.835 107.840 108.800 -0.209 0.000 3.055 34 G HA2 0.398 4.358 3.960 0.000 0.000 0.685 34 G HA3 0.398 4.358 3.960 0.000 0.000 0.685 34 G C -0.851 173.862 174.900 -0.310 0.000 1.212 34 G CA -0.244 44.736 45.100 -0.200 0.000 0.822 34 G HN 1.458 nan 8.290 nan 0.000 0.610 35 V N 2.249 122.014 119.914 -0.248 0.000 2.181 35 V HA 0.147 4.267 4.120 0.000 0.000 0.313 35 V C -0.815 175.156 176.094 -0.204 0.000 1.682 35 V CA -0.326 61.815 62.300 -0.265 0.000 0.763 35 V CB 1.196 32.700 31.823 -0.531 0.000 1.210 35 V HN 1.226 nan 8.190 nan 0.000 0.289 36 D N 1.206 121.533 120.400 -0.122 0.000 2.525 36 D HA 0.464 5.104 4.640 0.000 0.000 0.249 36 D C 0.692 176.962 176.300 -0.050 0.000 1.072 36 D CA -0.327 53.625 54.000 -0.079 0.000 1.067 36 D CB 2.250 43.022 40.800 -0.047 0.000 1.282 36 D HN 0.624 nan 8.370 nan 0.000 0.587 37 K N -0.002 120.378 120.400 -0.033 0.000 2.034 37 K HA -0.180 4.140 4.320 0.000 0.000 0.214 37 K C 1.780 178.386 176.600 0.011 0.000 1.051 37 K CA 1.857 58.138 56.287 -0.011 0.000 0.931 37 K CB -0.403 32.093 32.500 -0.008 0.000 0.715 37 K HN 0.144 nan 8.250 nan 0.000 0.446 38 S N -0.481 115.228 115.700 0.016 0.000 2.447 38 S HA -0.049 4.421 4.470 0.000 0.000 0.233 38 S C 1.544 176.176 174.600 0.053 0.000 1.006 38 S CA 0.860 59.078 58.200 0.030 0.000 0.957 38 S CB -0.098 63.117 63.200 0.026 0.000 0.773 38 S HN 0.374 nan 8.310 nan 0.000 0.507 39 Q N -0.159 119.679 119.800 0.063 0.000 2.402 39 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 39 Q C 1.937 178.036 176.000 0.164 0.000 0.919 39 Q CA 0.157 56.033 55.803 0.122 0.000 0.923 39 Q CB -0.031 28.788 28.738 0.135 0.000 1.048 39 Q HN 0.560 nan 8.270 nan 0.000 0.515 40 I N 1.123 121.740 120.570 0.078 0.000 2.454 40 I HA -0.247 3.923 4.170 0.000 0.000 0.254 40 I C 1.515 177.725 176.117 0.156 0.000 1.156 40 I CA 0.943 62.270 61.300 0.045 0.000 1.433 40 I CB 0.255 38.236 38.000 -0.031 0.000 1.082 40 I HN 0.071 nan 8.210 nan 0.000 0.432 41 S N 0.258 116.042 115.700 0.139 0.000 2.388 41 S HA -0.058 4.412 4.470 0.000 0.000 0.223 41 S C 1.942 176.643 174.600 0.168 0.000 1.034 41 S CA 0.425 58.705 58.200 0.134 0.000 0.963 41 S CB -0.297 62.951 63.200 0.081 0.000 0.827 41 S HN 0.355 nan 8.310 nan 0.000 0.481 42 R N 0.451 121.055 120.500 0.173 0.000 2.193 42 R HA -0.003 4.337 4.340 0.000 0.000 0.229 42 R C 1.964 178.402 176.300 0.231 0.000 1.110 42 R CA 1.021 57.207 56.100 0.145 0.000 0.988 42 R CB -0.196 30.173 30.300 0.114 0.000 0.871 42 R HN 0.581 nan 8.270 nan 0.000 0.458 43 W N 1.558 122.959 121.300 0.168 0.000 2.378 43 W HA -0.213 4.447 4.660 0.000 0.000 0.313 43 W C 1.676 178.325 176.519 0.217 0.000 1.197 43 W CA 1.382 58.908 57.345 0.301 0.000 1.304 43 W CB -0.295 29.298 29.460 0.221 0.000 1.148 43 W HN 0.049 nan 8.180 nan 0.000 0.494 44 K N 0.302 120.935 120.400 0.388 0.000 2.077 44 K HA -0.291 4.029 4.320 0.000 0.000 0.213 44 K C 2.332 179.005 176.600 0.121 0.000 1.051 44 K CA 1.992 58.418 56.287 0.232 0.000 0.929 44 K CB -0.491 32.113 32.500 0.173 0.000 0.715 44 K HN 0.018 nan 8.250 nan 0.000 0.451 45 R N 0.593 121.141 120.500 0.080 0.000 2.128 45 R HA -0.060 4.280 4.340 0.000 0.000 0.211 45 R C 1.072 177.339 176.300 -0.054 0.000 1.067 45 R CA 1.885 57.993 56.100 0.013 0.000 1.010 45 R CB 0.010 30.306 30.300 -0.006 0.000 0.922 45 R HN 0.360 nan 8.270 nan 0.000 0.457 46 D N -1.491 118.816 120.400 -0.154 0.000 2.338 46 D HA -0.050 4.591 4.640 0.000 0.000 0.224 46 D C 1.862 178.067 176.300 -0.157 0.000 0.967 46 D CA 0.251 54.109 54.000 -0.237 0.000 0.896 46 D CB -0.655 39.886 40.800 -0.432 0.000 1.028 46 D HN 0.166 nan 8.370 nan 0.000 0.493 47 W N 1.323 122.485 121.300 -0.229 0.000 2.311 47 W HA -0.207 4.453 4.660 0.000 0.000 0.326 47 W C 1.974 178.332 176.519 -0.268 0.000 1.239 47 W CA 0.140 57.251 57.345 -0.389 0.000 1.258 47 W CB -0.173 28.788 29.460 -0.832 0.000 1.165 47 W HN -0.095 nan 8.180 nan 0.000 0.466 48 I N 0.119 120.721 120.570 0.054 0.000 2.091 48 I HA -0.238 3.932 4.170 0.000 0.000 0.239 48 I C -0.551 175.642 176.117 0.126 0.000 1.061 48 I CA 1.770 63.139 61.300 0.114 0.000 1.317 48 I CB -2.930 35.140 38.000 0.116 0.000 1.031 48 I HN -0.119 nan 8.210 nan 0.000 0.401 49 P HA -0.214 nan 4.420 nan 0.000 0.215 49 P C 1.883 179.220 177.300 0.061 0.000 1.163 49 P CA 1.865 64.991 63.100 0.043 0.000 0.894 49 P CB -0.057 31.649 31.700 0.009 0.000 0.791 50 K N -1.795 118.654 120.400 0.083 0.000 2.032 50 K HA -0.185 4.135 4.320 0.000 0.000 0.209 50 K C 1.988 178.701 176.600 0.187 0.000 1.048 50 K CA 1.342 57.694 56.287 0.108 0.000 0.927 50 K CB -0.738 31.837 32.500 0.124 0.000 0.712 50 K HN -0.041 nan 8.250 nan 0.000 0.441 51 F N 1.532 121.494 119.950 0.020 0.000 2.202 51 F HA -0.192 4.335 4.527 0.000 0.000 0.301 51 F C 2.077 177.875 175.800 -0.003 0.000 1.082 51 F CA 1.307 59.305 58.000 -0.003 0.000 1.313 51 F CB -0.504 38.478 39.000 -0.030 0.000 1.024 51 F HN -0.034 nan 8.300 nan 0.000 0.495 52 S N -0.203 115.526 115.700 0.047 0.000 2.387 52 S HA -0.192 4.278 4.470 0.000 0.000 0.226 52 S C 1.941 176.510 174.600 -0.052 0.000 1.026 52 S CA 1.304 59.459 58.200 -0.076 0.000 0.972 52 S CB -0.322 62.858 63.200 -0.034 0.000 0.814 52 S HN 0.397 nan 8.310 nan 0.000 0.477 53 M N 1.416 121.017 119.600 0.001 0.000 2.156 53 M HA 0.111 4.591 4.480 0.000 0.000 0.264 53 M C 1.796 178.099 176.300 0.005 0.000 1.067 53 M CA 1.049 56.343 55.300 -0.010 0.000 1.131 53 M CB -0.573 32.028 32.600 0.002 0.000 1.368 53 M HN 0.273 nan 8.290 nan 0.000 0.416 54 L N -0.071 121.186 121.223 0.056 0.000 1.989 54 L HA -0.150 4.191 4.340 0.000 0.000 0.211 54 L C 1.984 178.870 176.870 0.027 0.000 1.071 54 L CA 1.822 56.710 54.840 0.080 0.000 0.749 54 L CB -1.166 41.009 42.059 0.193 0.000 0.890 54 L HN 0.318 nan 8.230 nan 0.000 0.431 55 L N -0.124 121.068 121.223 -0.052 0.000 2.127 55 L HA -0.149 4.191 4.340 0.000 0.000 0.211 55 L C 2.532 179.371 176.870 -0.052 0.000 1.089 55 L CA 1.945 56.718 54.840 -0.111 0.000 0.757 55 L CB -1.504 40.397 42.059 -0.263 0.000 0.899 55 L HN 0.426 nan 8.230 nan 0.000 0.434 56 A N -2.102 120.688 122.820 -0.050 0.000 2.072 56 A HA 0.022 4.342 4.320 0.000 0.000 0.216 56 A C 2.270 179.838 177.584 -0.028 0.000 1.156 56 A CA 0.950 52.955 52.037 -0.053 0.000 0.701 56 A CB -0.316 18.629 19.000 -0.092 0.000 0.816 56 A HN 0.185 nan 8.150 nan 0.000 0.458 57 V N 0.116 120.028 119.914 -0.005 0.000 2.346 57 V HA -0.126 3.994 4.120 0.000 0.000 0.244 57 V C 2.311 178.474 176.094 0.115 0.000 1.037 57 V CA 1.440 63.766 62.300 0.043 0.000 1.029 57 V CB -0.632 31.214 31.823 0.039 0.000 0.663 57 V HN 0.557 nan 8.190 nan 0.000 0.454 58 L N -0.233 121.036 121.223 0.077 0.000 2.456 58 L HA -0.068 4.272 4.340 0.000 0.000 0.224 58 L C 2.367 179.294 176.870 0.095 0.000 1.148 58 L CA 1.035 55.923 54.840 0.081 0.000 0.825 58 L CB -0.390 41.702 42.059 0.055 0.000 0.937 58 L HN 0.391 nan 8.230 nan 0.000 0.450 59 E N -0.788 119.477 120.200 0.109 0.000 2.340 59 E HA -0.064 4.286 4.350 0.000 0.000 0.194 59 E C 0.475 177.247 176.600 0.287 0.000 0.996 59 E CA -0.220 56.263 56.400 0.139 0.000 0.869 59 E CB 0.208 29.962 29.700 0.091 0.000 0.835 59 E HN 0.383 nan 8.360 nan 0.000 0.493 60 W N 2.112 123.407 121.300 -0.008 0.000 2.476 60 W HA -0.102 4.558 4.660 0.000 0.000 0.338 60 W C 1.521 178.038 176.519 -0.003 0.000 1.328 60 W CA 0.570 57.912 57.345 -0.005 0.000 1.300 60 W CB 0.493 29.951 29.460 -0.003 0.000 1.252 60 W HN 0.247 nan 8.180 nan 0.000 0.568 61 G N 3.490 112.111 108.800 -0.299 0.000 3.740 61 G HA2 -0.411 3.550 3.960 0.000 0.000 0.234 61 G HA3 -0.411 3.550 3.960 0.000 0.000 0.234 61 G C 0.708 175.500 174.900 -0.180 0.000 1.047 61 G CA 1.193 46.121 45.100 -0.287 0.000 0.686 61 G HN 0.695 nan 8.290 nan 0.000 0.745 62 V N -0.302 119.512 119.914 -0.167 0.000 5.771 62 V HA -0.218 3.902 4.120 0.000 0.000 0.180 62 V C 1.042 177.084 176.094 -0.087 0.000 0.710 62 V CA 0.540 62.791 62.300 -0.082 0.000 0.522 62 V CB -1.785 30.024 31.823 -0.024 0.000 0.231 62 V HN 0.460 nan 8.190 nan 0.000 0.424 63 V N 1.989 121.835 119.914 -0.114 0.000 2.963 63 V HA 0.085 4.205 4.120 0.000 0.000 0.306 63 V C 1.736 177.791 176.094 -0.064 0.000 1.077 63 V CA 0.383 62.624 62.300 -0.099 0.000 1.124 63 V CB 0.732 32.487 31.823 -0.114 0.000 0.987 63 V HN 0.822 nan 8.190 nan 0.000 0.487 64 D N 1.608 121.975 120.400 -0.055 0.000 3.818 64 D HA -0.330 4.310 4.640 0.000 0.000 0.506 64 D C 1.707 177.987 176.300 -0.033 0.000 1.227 64 D CA 2.400 56.376 54.000 -0.039 0.000 1.422 64 D CB -0.288 40.490 40.800 -0.036 0.000 0.651 64 D HN 0.888 nan 8.370 nan 0.000 0.626 65 D N -0.487 119.893 120.400 -0.035 0.000 2.178 65 D HA -0.120 4.520 4.640 0.000 0.000 0.202 65 D C 1.480 177.766 176.300 -0.023 0.000 0.974 65 D CA 0.862 54.846 54.000 -0.026 0.000 0.841 65 D CB -0.209 40.576 40.800 -0.026 0.000 0.953 65 D HN 0.148 nan 8.370 nan 0.000 0.478 66 D N -0.222 120.160 120.400 -0.030 0.000 2.097 66 D HA -0.152 4.488 4.640 0.000 0.000 0.195 66 D C 1.972 178.261 176.300 -0.018 0.000 0.989 66 D CA 0.702 54.688 54.000 -0.024 0.000 0.827 66 D CB -0.300 40.480 40.800 -0.034 0.000 0.966 66 D HN 0.234 nan 8.370 nan 0.000 0.456 67 M N -0.111 119.475 119.600 -0.022 0.000 2.446 67 M HA -0.058 4.422 4.480 0.000 0.000 0.263 67 M C 1.572 177.865 176.300 -0.013 0.000 1.066 67 M CA 0.866 56.156 55.300 -0.016 0.000 1.087 67 M CB 0.208 32.796 32.600 -0.020 0.000 1.406 67 M HN 0.018 nan 8.290 nan 0.000 0.459 68 A N 0.724 123.536 122.820 -0.014 0.000 1.862 68 A HA -0.077 4.243 4.320 0.000 0.000 0.211 68 A C 1.989 179.569 177.584 -0.008 0.000 1.220 68 A CA 1.172 53.203 52.037 -0.011 0.000 0.616 68 A CB -0.604 18.388 19.000 -0.012 0.000 0.878 68 A HN 0.621 nan 8.150 nan 0.000 0.453 69 R N 0.228 120.723 120.500 -0.008 0.000 2.154 69 R HA -0.113 4.227 4.340 0.000 0.000 0.248 69 R C 1.727 178.026 176.300 -0.002 0.000 1.155 69 R CA 1.849 57.946 56.100 -0.005 0.000 0.979 69 R CB -0.941 29.357 30.300 -0.004 0.000 0.869 69 R HN 0.450 nan 8.270 nan 0.000 0.452 70 L N 0.872 122.093 121.223 -0.003 0.000 1.961 70 L HA -0.076 4.264 4.340 0.000 0.000 0.209 70 L C 2.940 179.809 176.870 -0.001 0.000 1.075 70 L CA 1.368 56.208 54.840 -0.000 0.000 0.749 70 L CB -0.839 41.220 42.059 -0.000 0.000 0.890 70 L HN 0.394 nan 8.230 nan 0.000 0.433 71 A N -0.257 122.562 122.820 -0.002 0.000 2.042 71 A HA -0.254 4.066 4.320 0.000 0.000 0.222 71 A C 2.348 179.931 177.584 -0.002 0.000 1.167 71 A CA 1.775 53.810 52.037 -0.002 0.000 0.649 71 A CB -0.604 18.394 19.000 -0.004 0.000 0.809 71 A HN 0.352 nan 8.150 nan 0.000 0.457 72 R N -1.469 119.029 120.500 -0.002 0.000 2.064 72 R HA -0.095 4.245 4.340 0.000 0.000 0.228 72 R C 2.479 178.778 176.300 -0.001 0.000 1.144 72 R CA 1.475 57.574 56.100 -0.002 0.000 0.932 72 R CB -0.324 29.975 30.300 -0.002 0.000 0.833 72 R HN 0.488 nan 8.270 nan 0.000 0.429 73 Q N 0.250 120.050 119.800 0.000 0.000 2.245 73 Q HA -0.042 4.299 4.340 0.000 0.000 0.201 73 Q C 2.284 178.285 176.000 0.002 0.000 0.955 73 Q CA 1.398 57.202 55.803 0.001 0.000 0.870 73 Q CB -0.047 28.692 28.738 0.002 0.000 0.945 73 Q HN 0.387 nan 8.270 nan 0.000 0.461 74 V N 0.330 120.245 119.914 0.002 0.000 2.332 74 V HA -0.250 3.870 4.120 0.000 0.000 0.248 74 V C 2.243 178.338 176.094 0.002 0.000 1.055 74 V CA 2.810 65.112 62.300 0.002 0.000 1.038 74 V CB -1.013 30.812 31.823 0.003 0.000 0.651 74 V HN 0.296 nan 8.190 nan 0.000 0.450 75 A N -0.367 122.453 122.820 0.001 0.000 1.975 75 A HA 0.323 4.643 4.320 0.000 0.000 0.215 75 A C 2.556 180.140 177.584 0.001 0.000 1.170 75 A CA 1.673 53.710 52.037 0.001 0.000 0.656 75 A CB -0.662 18.338 19.000 -0.000 0.000 0.821 75 A HN 1.314 nan 8.150 nan 0.000 0.449 76 A N 0.080 122.901 122.820 0.001 0.000 2.084 76 A HA -0.115 4.205 4.320 0.000 0.000 0.221 76 A C 1.887 179.472 177.584 0.001 0.000 1.161 76 A CA 1.699 53.736 52.037 0.001 0.000 0.653 76 A CB -0.616 18.384 19.000 0.001 0.000 0.802 76 A HN 0.560 nan 8.150 nan 0.000 0.457 77 I N -1.615 118.956 120.570 0.002 0.000 3.462 77 I HA 0.049 4.219 4.170 0.000 0.000 0.290 77 I C 1.215 177.333 176.117 0.002 0.000 1.236 77 I CA 0.229 61.530 61.300 0.002 0.000 1.418 77 I CB -0.015 37.987 38.000 0.002 0.000 1.102 77 I HN 0.122 nan 8.210 nan 0.000 0.441 78 L N 1.245 122.469 121.223 0.002 0.000 2.660 78 L HA 0.115 4.455 4.340 0.000 0.000 0.238 78 L C 0.080 176.950 176.870 0.001 0.000 1.161 78 L CA 0.406 55.247 54.840 0.002 0.000 0.937 78 L CB -0.844 41.216 42.059 0.002 0.000 1.122 78 L HN 0.262 nan 8.230 nan 0.000 0.435 79 T N 0.000 114.555 114.554 0.001 0.000 0.000 79 T HA 0.000 4.350 4.350 0.000 0.000 0.000 79 T CA 0.000 62.100 62.100 0.001 0.000 0.000 79 T CB 0.000 68.868 68.868 0.001 0.000 0.000 79 T HN 0.000 nan 8.240 nan 0.000 0.000