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 1m1a_1_B DATA FIRST_RESID 23 DATA SEQUENCE RDNIQGITKP AIRRLARRGG VKRISGLIYE ETRGVLKVFL ENVIRDAVTY DATA SEQUENCE TEHAKRKTVT AMDVVYALKR QGRTLYGFGG 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.302 176.300 0.004 0.000 0.893 23 R CA 0.000 56.101 56.100 0.002 0.000 0.921 23 R CB 0.000 30.300 30.300 0.000 0.000 0.687 24 D N 1.024 121.427 120.400 0.006 0.000 2.342 24 D HA 0.162 4.802 4.640 0.000 0.000 0.221 24 D C 0.487 176.793 176.300 0.010 0.000 1.101 24 D CA -0.041 53.964 54.000 0.008 0.000 0.837 24 D CB 0.238 41.044 40.800 0.010 0.000 0.938 24 D HN 0.438 nan 8.370 nan 0.000 0.508 25 N N -0.400 118.305 118.700 0.008 0.000 1.910 25 N HA -0.271 4.469 4.740 0.000 0.000 0.214 25 N C 1.221 176.739 175.510 0.012 0.000 1.113 25 N CA 1.389 54.445 53.050 0.010 0.000 3.595 25 N CB -1.159 37.334 38.487 0.011 0.000 0.733 25 N HN 0.311 nan 8.380 nan 0.000 0.352 26 I N 2.916 123.495 120.570 0.015 0.000 2.264 26 I HA -0.180 3.991 4.170 0.000 0.000 0.248 26 I C 2.074 178.201 176.117 0.017 0.000 1.111 26 I CA 1.869 63.181 61.300 0.019 0.000 1.382 26 I CB -0.204 37.810 38.000 0.023 0.000 1.060 26 I HN 0.211 nan 8.210 nan 0.000 0.418 27 Q N 0.412 120.220 119.800 0.013 0.000 2.437 27 Q HA -0.004 4.336 4.340 0.000 0.000 0.210 27 Q C 2.097 178.098 176.000 0.002 0.000 0.972 27 Q CA 1.096 56.904 55.803 0.008 0.000 0.903 27 Q CB -0.671 28.069 28.738 0.004 0.000 0.967 27 Q HN 0.683 nan 8.270 nan 0.000 0.486 28 G N 0.206 109.008 108.800 0.004 0.000 2.650 28 G HA2 -0.048 3.912 3.960 0.000 0.000 0.214 28 G HA3 -0.048 3.912 3.960 0.000 0.000 0.214 28 G C 0.714 175.616 174.900 0.002 0.000 1.136 28 G CA -0.145 44.956 45.100 0.001 0.000 0.789 28 G HN 0.160 nan 8.290 nan 0.000 0.536 29 I N 3.350 123.924 120.570 0.008 0.000 2.278 29 I HA 0.145 4.315 4.170 0.000 0.000 0.296 29 I C 1.017 177.139 176.117 0.010 0.000 1.121 29 I CA -0.560 60.747 61.300 0.012 0.000 1.267 29 I CB -0.599 37.413 38.000 0.020 0.000 1.447 29 I HN -0.009 nan 8.210 nan 0.000 0.509 30 T N 1.903 116.455 114.554 -0.004 0.000 2.868 30 T HA 0.153 4.503 4.350 0.000 0.000 0.292 30 T C 1.268 175.944 174.700 -0.040 0.000 1.028 30 T CA -0.567 61.514 62.100 -0.031 0.000 1.059 30 T CB 1.698 70.542 68.868 -0.040 0.000 0.991 30 T HN 0.645 nan 8.240 nan 0.000 0.531 31 K N 1.408 121.719 120.400 -0.147 0.000 2.074 31 K HA -0.079 4.242 4.320 0.000 0.000 0.209 31 K C -0.914 175.627 176.600 -0.098 0.000 1.048 31 K CA 1.369 57.472 56.287 -0.307 0.000 0.926 31 K CB -1.183 30.904 32.500 -0.690 0.000 0.713 31 K HN 0.444 nan 8.250 nan 0.000 0.444 32 P HA -0.090 nan 4.420 nan 0.000 0.217 32 P C 0.844 178.151 177.300 0.012 0.000 1.150 32 P CA 1.760 64.846 63.100 -0.023 0.000 0.832 32 P CB 0.009 31.690 31.700 -0.032 0.000 0.787 33 A N -0.598 122.229 122.820 0.010 0.000 1.873 33 A HA -0.169 4.151 4.320 0.000 0.000 0.215 33 A C 2.179 179.787 177.584 0.040 0.000 1.186 33 A CA 1.386 53.434 52.037 0.019 0.000 0.616 33 A CB -1.610 17.397 19.000 0.012 0.000 0.823 33 A HN 0.062 nan 8.150 nan 0.000 0.442 34 I N -0.717 119.897 120.570 0.073 0.000 2.091 34 I HA -0.328 3.842 4.170 0.000 0.000 0.239 34 I C 2.695 178.877 176.117 0.108 0.000 1.061 34 I CA 2.070 63.434 61.300 0.107 0.000 1.317 34 I CB -0.369 37.762 38.000 0.218 0.000 1.031 34 I HN 0.420 nan 8.210 nan 0.000 0.401 35 R N 1.104 121.707 120.500 0.172 0.000 2.133 35 R HA -0.242 4.098 4.340 0.000 0.000 0.247 35 R C 2.305 178.642 176.300 0.062 0.000 1.151 35 R CA 1.737 57.918 56.100 0.136 0.000 0.971 35 R CB -0.282 30.108 30.300 0.150 0.000 0.866 35 R HN 0.168 nan 8.270 nan 0.000 0.447 36 R N -0.081 120.446 120.500 0.045 0.000 2.066 36 R HA 0.006 4.346 4.340 0.000 0.000 0.232 36 R C 2.249 178.557 176.300 0.013 0.000 1.131 36 R CA 1.705 57.819 56.100 0.023 0.000 0.955 36 R CB -0.292 30.018 30.300 0.016 0.000 0.851 36 R HN 0.246 nan 8.270 nan 0.000 0.432 37 L N -0.391 120.838 121.223 0.011 0.000 2.017 37 L HA -0.179 4.161 4.340 0.000 0.000 0.208 37 L C 2.549 179.413 176.870 -0.010 0.000 1.073 37 L CA 1.439 56.276 54.840 -0.006 0.000 0.745 37 L CB -0.625 41.425 42.059 -0.016 0.000 0.894 37 L HN 0.299 nan 8.230 nan 0.000 0.432 38 A N -0.184 122.634 122.820 -0.004 0.000 1.940 38 A HA -0.261 4.059 4.320 0.000 0.000 0.219 38 A C 2.324 179.904 177.584 -0.008 0.000 1.176 38 A CA 1.827 53.856 52.037 -0.013 0.000 0.631 38 A CB -0.473 18.517 19.000 -0.016 0.000 0.814 38 A HN 0.235 nan 8.150 nan 0.000 0.446 39 R N -0.594 119.907 120.500 0.003 0.000 2.081 39 R HA -0.054 4.286 4.340 0.000 0.000 0.235 39 R C 2.341 178.639 176.300 -0.002 0.000 1.131 39 R CA 1.778 57.880 56.100 0.003 0.000 0.960 39 R CB -0.477 29.828 30.300 0.009 0.000 0.856 39 R HN 0.607 nan 8.270 nan 0.000 0.436 40 R N -0.750 119.747 120.500 -0.004 0.000 2.189 40 R HA -0.038 4.302 4.340 0.000 0.000 0.223 40 R C 1.532 177.825 176.300 -0.011 0.000 1.092 40 R CA 1.383 57.479 56.100 -0.007 0.000 0.989 40 R CB -0.321 29.974 30.300 -0.008 0.000 0.876 40 R HN 0.346 nan 8.270 nan 0.000 0.457 41 G N -1.047 107.745 108.800 -0.015 0.000 2.920 41 G HA2 0.099 4.059 3.960 0.000 0.000 0.208 41 G HA3 0.099 4.059 3.960 0.000 0.000 0.208 41 G C 0.786 175.677 174.900 -0.016 0.000 1.159 41 G CA 0.326 45.415 45.100 -0.019 0.000 0.784 41 G HN 0.501 nan 8.290 nan 0.000 0.535 42 G N -1.074 107.719 108.800 -0.011 0.000 2.143 42 G HA2 -0.241 3.720 3.960 0.000 0.000 0.248 42 G HA3 -0.241 3.720 3.960 0.000 0.000 0.248 42 G C 0.227 175.121 174.900 -0.011 0.000 0.991 42 G CA 0.121 45.215 45.100 -0.010 0.000 0.689 42 G HN 0.651 nan 8.290 nan 0.000 0.522 43 V N 0.461 120.367 119.914 -0.013 0.000 2.583 43 V HA 0.417 4.537 4.120 0.000 0.000 0.287 43 V C 1.488 177.576 176.094 -0.009 0.000 1.051 43 V CA 0.893 63.184 62.300 -0.016 0.000 1.010 43 V CB 1.672 33.480 31.823 -0.025 0.000 0.988 43 V HN 0.407 nan 8.190 nan 0.000 0.478 44 K N 3.813 124.208 120.400 -0.009 0.000 2.240 44 K HA 0.261 4.581 4.320 0.000 0.000 0.202 44 K C 0.894 177.494 176.600 0.000 0.000 1.053 44 K CA 0.126 56.411 56.287 -0.003 0.000 0.973 44 K CB 0.473 32.971 32.500 -0.003 0.000 0.924 44 K HN 0.561 nan 8.250 nan 0.000 0.477 45 R N 0.379 120.875 120.500 -0.006 0.000 2.873 45 R HA 0.553 4.893 4.340 0.000 0.000 0.264 45 R C -0.920 175.368 176.300 -0.020 0.000 1.026 45 R CA -0.715 55.382 56.100 -0.004 0.000 1.002 45 R CB 1.738 32.035 30.300 -0.005 0.000 1.174 45 R HN 0.080 nan 8.270 nan 0.000 0.488 46 I N 0.724 121.282 120.570 -0.020 0.000 2.611 46 I HA 0.065 4.235 4.170 0.000 0.000 0.287 46 I C -0.119 175.952 176.117 -0.078 0.000 1.184 46 I CA -0.561 60.694 61.300 -0.075 0.000 1.054 46 I CB 2.116 40.053 38.000 -0.104 0.000 1.257 46 I HN 0.522 nan 8.210 nan 0.000 0.435 47 S N 3.716 119.354 115.700 -0.103 0.000 2.560 47 S HA 0.134 4.604 4.470 0.000 0.000 0.284 47 S C 1.508 176.050 174.600 -0.096 0.000 1.327 47 S CA 0.534 58.691 58.200 -0.071 0.000 1.055 47 S CB 1.290 64.448 63.200 -0.070 0.000 0.868 47 S HN 0.859 nan 8.310 nan 0.000 0.506 48 G N 3.564 112.379 108.800 0.024 0.000 2.450 48 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 48 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 48 G C 1.100 176.064 174.900 0.106 0.000 1.130 48 G CA 1.171 46.358 45.100 0.146 0.000 0.760 48 G HN 0.722 nan 8.290 nan 0.000 0.557 49 L N 0.582 121.809 121.223 0.007 0.000 2.291 49 L HA 0.117 4.457 4.340 0.000 0.000 0.214 49 L C 2.509 179.336 176.870 -0.073 0.000 1.120 49 L CA 0.033 54.874 54.840 0.002 0.000 0.799 49 L CB -0.355 41.702 42.059 -0.003 0.000 0.925 49 L HN 0.010 nan 8.230 nan 0.000 0.446 50 I N -0.179 120.263 120.570 -0.214 0.000 2.181 50 I HA -0.362 3.808 4.170 0.000 0.000 0.247 50 I C 2.590 178.548 176.117 -0.266 0.000 1.081 50 I CA 1.978 63.104 61.300 -0.290 0.000 1.340 50 I CB -0.908 36.821 38.000 -0.452 0.000 1.036 50 I HN 0.244 nan 8.210 nan 0.000 0.417 51 Y N 0.976 121.273 120.300 -0.005 0.000 2.114 51 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 51 Y C 2.688 178.586 175.900 -0.004 0.000 1.165 51 Y CA 1.405 59.502 58.100 -0.005 0.000 1.148 51 Y CB -0.831 37.626 38.460 -0.005 0.000 0.972 51 Y HN 0.188 nan 8.280 nan 0.000 0.504 52 E N 0.146 120.426 120.200 0.134 0.000 2.047 52 E HA -0.198 4.153 4.350 0.000 0.000 0.191 52 E C 2.208 178.832 176.600 0.040 0.000 0.987 52 E CA 1.177 57.624 56.400 0.078 0.000 0.799 52 E CB -0.312 29.425 29.700 0.061 0.000 0.752 52 E HN 0.466 nan 8.360 nan 0.000 0.449 53 E N 0.190 120.398 120.200 0.013 0.000 2.097 53 E HA -0.159 4.191 4.350 0.000 0.000 0.196 53 E C 1.909 178.507 176.600 -0.002 0.000 1.000 53 E CA 2.007 58.404 56.400 -0.004 0.000 0.804 53 E CB -0.207 29.476 29.700 -0.027 0.000 0.740 53 E HN 0.113 nan 8.360 nan 0.000 0.454 54 T N 0.029 114.578 114.554 -0.008 0.000 2.821 54 T HA -0.071 4.279 4.350 0.000 0.000 0.267 54 T C 1.737 176.448 174.700 0.018 0.000 1.046 54 T CA 1.238 63.336 62.100 -0.004 0.000 1.139 54 T CB -0.165 68.698 68.868 -0.009 0.000 0.871 54 T HN 0.191 nan 8.240 nan 0.000 0.454 55 R N 0.513 121.035 120.500 0.036 0.000 2.092 55 R HA 0.009 4.349 4.340 0.000 0.000 0.231 55 R C 2.892 179.212 176.300 0.034 0.000 1.119 55 R CA 1.209 57.331 56.100 0.037 0.000 0.970 55 R CB -0.643 29.683 30.300 0.044 0.000 0.864 55 R HN 0.413 nan 8.270 nan 0.000 0.440 56 G N 0.612 109.431 108.800 0.031 0.000 2.418 56 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 56 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 56 G C 1.479 176.403 174.900 0.039 0.000 1.158 56 G CA 0.620 45.738 45.100 0.031 0.000 0.771 56 G HN 0.109 nan 8.290 nan 0.000 0.545 57 V N 0.736 120.670 119.914 0.034 0.000 2.295 57 V HA -0.145 3.975 4.120 0.000 0.000 0.246 57 V C 2.696 178.835 176.094 0.075 0.000 1.049 57 V CA 1.704 64.031 62.300 0.044 0.000 1.024 57 V CB -0.446 31.388 31.823 0.019 0.000 0.648 57 V HN 0.358 nan 8.190 nan 0.000 0.447 58 L N 0.314 121.567 121.223 0.049 0.000 2.046 58 L HA -0.159 4.181 4.340 0.000 0.000 0.208 58 L C 2.379 179.326 176.870 0.128 0.000 1.077 58 L CA 2.123 57.002 54.840 0.064 0.000 0.747 58 L CB -0.878 41.192 42.059 0.019 0.000 0.896 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 K N -0.884 119.568 120.400 0.086 0.000 1.991 59 K HA -0.161 4.159 4.320 0.000 0.000 0.212 59 K C 1.941 178.594 176.600 0.088 0.000 1.049 59 K CA 2.139 58.472 56.287 0.076 0.000 0.932 59 K CB -0.291 32.238 32.500 0.049 0.000 0.717 59 K HN 0.268 nan 8.250 nan 0.000 0.441 60 V N 1.367 121.332 119.914 0.084 0.000 2.380 60 V HA -0.257 3.863 4.120 0.000 0.000 0.251 60 V C 2.089 178.238 176.094 0.092 0.000 1.063 60 V CA 2.055 64.397 62.300 0.070 0.000 1.055 60 V CB -0.611 31.249 31.823 0.062 0.000 0.657 60 V HN 0.358 nan 8.190 nan 0.000 0.455 61 F N 0.299 120.248 119.950 -0.002 0.000 2.075 61 F HA -0.172 4.355 4.527 0.001 0.000 0.297 61 F C 2.071 177.869 175.800 -0.003 0.000 1.113 61 F CA 1.836 59.835 58.000 -0.003 0.000 1.218 61 F CB -0.230 38.768 39.000 -0.004 0.000 0.984 61 F HN 0.021 nan 8.300 nan 0.000 0.472 62 L N 0.031 121.400 121.223 0.242 0.000 2.093 62 L HA -0.187 4.153 4.340 0.000 0.000 0.208 62 L C 2.342 179.206 176.870 -0.011 0.000 1.085 62 L CA 1.532 56.438 54.840 0.109 0.000 0.755 62 L CB -0.805 41.343 42.059 0.149 0.000 0.904 62 L HN 0.200 nan 8.230 nan 0.000 0.435 63 E N 0.020 120.220 120.200 0.000 0.000 2.118 63 E HA -0.205 4.146 4.350 0.000 0.000 0.195 63 E C 1.916 178.477 176.600 -0.065 0.000 0.992 63 E CA 1.087 57.474 56.400 -0.022 0.000 0.804 63 E CB -0.012 29.683 29.700 -0.007 0.000 0.741 63 E HN 0.450 nan 8.360 nan 0.000 0.458 64 N N 0.067 118.698 118.700 -0.114 0.000 2.135 64 N HA -0.110 4.631 4.740 0.000 0.000 0.186 64 N C 1.923 177.327 175.510 -0.175 0.000 1.027 64 N CA 0.858 53.819 53.050 -0.149 0.000 0.849 64 N CB -0.363 38.015 38.487 -0.182 0.000 1.002 64 N HN -0.003 nan 8.380 nan 0.000 0.425 65 V N 1.799 121.552 119.914 -0.269 0.000 2.307 65 V HA -0.140 3.980 4.120 0.000 0.000 0.245 65 V C 2.258 178.296 176.094 -0.093 0.000 1.045 65 V CA 1.200 63.372 62.300 -0.215 0.000 1.024 65 V CB -0.413 31.232 31.823 -0.296 0.000 0.651 65 V HN 0.214 nan 8.190 nan 0.000 0.449 66 I N -0.310 120.216 120.570 -0.073 0.000 2.286 66 I HA -0.240 3.930 4.170 0.000 0.000 0.248 66 I C 2.725 178.826 176.117 -0.025 0.000 1.115 66 I CA 1.549 62.833 61.300 -0.027 0.000 1.392 66 I CB -0.443 37.549 38.000 -0.013 0.000 1.065 66 I HN 0.233 nan 8.210 nan 0.000 0.418 67 R N 1.048 121.521 120.500 -0.045 0.000 2.091 67 R HA -0.216 4.124 4.340 0.000 0.000 0.238 67 R C 1.750 178.015 176.300 -0.059 0.000 1.136 67 R CA 2.159 58.231 56.100 -0.046 0.000 0.959 67 R CB -0.145 30.123 30.300 -0.053 0.000 0.856 67 R HN 0.265 nan 8.270 nan 0.000 0.437 68 D N 0.035 120.395 120.400 -0.067 0.000 2.117 68 D HA -0.059 4.581 4.640 0.000 0.000 0.198 68 D C 1.736 178.019 176.300 -0.029 0.000 0.982 68 D CA 1.448 55.390 54.000 -0.097 0.000 0.828 68 D CB -0.217 40.545 40.800 -0.063 0.000 0.967 68 D HN 0.372 nan 8.370 nan 0.000 0.464 69 A N 0.382 123.247 122.820 0.075 0.000 1.883 69 A HA -0.168 4.152 4.320 0.000 0.000 0.217 69 A C 2.468 180.137 177.584 0.141 0.000 1.186 69 A CA 1.420 53.563 52.037 0.177 0.000 0.624 69 A CB -0.897 18.160 19.000 0.096 0.000 0.822 69 A HN 0.148 nan 8.150 nan 0.000 0.444 70 V N -0.367 119.581 119.914 0.056 0.000 2.343 70 V HA -0.240 3.880 4.120 0.000 0.000 0.247 70 V C 2.731 178.846 176.094 0.035 0.000 1.051 70 V CA 2.481 64.808 62.300 0.045 0.000 1.036 70 V CB -1.224 30.610 31.823 0.018 0.000 0.654 70 V HN 0.617 nan 8.190 nan 0.000 0.451 71 T N -0.971 113.562 114.554 -0.034 0.000 2.737 71 T HA -0.236 4.114 4.350 0.000 0.000 0.269 71 T C 1.722 176.398 174.700 -0.040 0.000 1.040 71 T CA 1.943 63.991 62.100 -0.087 0.000 1.142 71 T CB -0.345 68.393 68.868 -0.216 0.000 0.861 71 T HN 0.488 nan 8.240 nan 0.000 0.456 72 Y N 1.549 121.885 120.300 0.060 0.000 2.200 72 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 72 Y C 2.946 178.917 175.900 0.118 0.000 1.137 72 Y CA 0.798 58.951 58.100 0.089 0.000 1.163 72 Y CB -1.158 37.366 38.460 0.106 0.000 0.988 72 Y HN 0.175 nan 8.280 nan 0.000 0.518 73 T N -0.424 114.273 114.554 0.239 0.000 2.622 73 T HA -0.254 4.096 4.350 0.000 0.000 0.266 73 T C 1.784 176.557 174.700 0.121 0.000 1.047 73 T CA 1.751 63.943 62.100 0.154 0.000 1.159 73 T CB -0.392 68.537 68.868 0.102 0.000 0.863 73 T HN 0.260 nan 8.240 nan 0.000 0.422 74 E N 0.390 120.648 120.200 0.096 0.000 2.114 74 E HA -0.248 4.102 4.350 0.000 0.000 0.199 74 E C 1.907 178.554 176.600 0.078 0.000 1.008 74 E CA 1.738 58.178 56.400 0.066 0.000 0.810 74 E CB -0.272 29.456 29.700 0.045 0.000 0.739 74 E HN 0.734 nan 8.360 nan 0.000 0.456 75 H N -1.059 118.036 119.070 0.041 0.000 2.428 75 H HA 0.157 4.712 4.556 -0.000 0.000 0.296 75 H C 1.383 176.744 175.328 0.055 0.000 1.062 75 H CA 1.347 57.419 56.048 0.042 0.000 1.350 75 H CB -0.064 29.729 29.762 0.052 0.000 1.403 75 H HN 0.202 nan 8.280 nan 0.000 0.533 76 A N 0.471 123.363 122.820 0.119 0.000 2.276 76 A HA 0.090 4.410 4.320 0.000 0.000 0.212 76 A C 0.657 178.243 177.584 0.003 0.000 1.230 76 A CA 0.278 52.356 52.037 0.069 0.000 0.844 76 A CB -0.477 18.606 19.000 0.138 0.000 0.860 76 A HN 0.544 nan 8.150 nan 0.000 0.486 77 K N -0.796 119.587 120.400 -0.028 0.000 3.071 77 K HA -0.203 4.117 4.320 0.000 0.000 0.262 77 K C 0.160 176.762 176.600 0.003 0.000 0.977 77 K CA 0.881 57.153 56.287 -0.024 0.000 0.721 77 K CB -1.126 31.346 32.500 -0.046 0.000 1.293 77 K HN 0.655 nan 8.250 nan 0.000 0.475 78 R N -0.141 120.373 120.500 0.024 0.000 2.875 78 R HA 0.360 4.700 4.340 0.000 0.000 0.251 78 R C 0.778 177.094 176.300 0.028 0.000 1.123 78 R CA -0.914 55.204 56.100 0.029 0.000 1.064 78 R CB 0.833 31.160 30.300 0.045 0.000 1.205 78 R HN -0.113 nan 8.270 nan 0.000 0.503 79 K N -0.068 120.347 120.400 0.025 0.000 2.450 79 K HA 0.190 4.510 4.320 0.000 0.000 0.206 79 K C -0.410 176.205 176.600 0.024 0.000 1.148 79 K CA 0.466 56.766 56.287 0.022 0.000 1.014 79 K CB 1.407 33.916 32.500 0.016 0.000 0.966 79 K HN 0.529 nan 8.250 nan 0.000 0.566 80 T N 1.065 115.636 114.554 0.028 0.000 2.855 80 T HA 0.360 4.710 4.350 0.000 0.000 0.281 80 T C -0.239 174.483 174.700 0.036 0.000 1.007 80 T CA -0.491 61.625 62.100 0.028 0.000 1.009 80 T CB 2.703 71.586 68.868 0.025 0.000 0.983 80 T HN -0.306 nan 8.240 nan 0.000 0.455 81 V N 4.343 124.276 119.914 0.032 0.000 2.385 81 V HA 0.352 4.472 4.120 0.000 0.000 0.269 81 V C 1.012 177.121 176.094 0.025 0.000 1.043 81 V CA -0.642 61.680 62.300 0.037 0.000 0.906 81 V CB 0.600 32.440 31.823 0.030 0.000 0.995 81 V HN 1.135 nan 8.190 nan 0.000 0.467 82 T N 2.420 116.990 114.554 0.026 0.000 2.881 82 T HA 0.579 4.929 4.350 0.000 0.000 0.278 82 T C 1.361 176.047 174.700 -0.022 0.000 0.982 82 T CA -0.018 62.087 62.100 0.007 0.000 0.989 82 T CB 1.750 70.623 68.868 0.009 0.000 1.058 82 T HN 0.621 nan 8.240 nan 0.000 0.529 83 A N 0.860 123.663 122.820 -0.028 0.000 1.933 83 A HA -0.016 4.305 4.320 0.000 0.000 0.218 83 A C 2.317 179.824 177.584 -0.129 0.000 1.175 83 A CA 1.150 53.153 52.037 -0.057 0.000 0.628 83 A CB -0.886 18.131 19.000 0.030 0.000 0.814 83 A HN 0.757 nan 8.150 nan 0.000 0.444 84 M N 0.327 119.826 119.600 -0.168 0.000 2.213 84 M HA -0.116 4.364 4.480 0.000 0.000 0.263 84 M C 1.293 177.329 176.300 -0.439 0.000 1.062 84 M CA 1.173 56.225 55.300 -0.413 0.000 1.105 84 M CB -1.385 31.006 32.600 -0.348 0.000 1.385 84 M HN 0.409 nan 8.290 nan 0.000 0.417 85 D N -0.053 120.275 120.400 -0.120 0.000 2.117 85 D HA -0.087 4.553 4.640 0.000 0.000 0.198 85 D C 2.242 178.565 176.300 0.038 0.000 0.982 85 D CA 1.096 55.121 54.000 0.042 0.000 0.828 85 D CB -0.175 40.704 40.800 0.132 0.000 0.967 85 D HN 0.188 nan 8.370 nan 0.000 0.464 86 V N 1.351 121.246 119.914 -0.031 0.000 2.237 86 V HA -0.218 3.902 4.120 0.000 0.000 0.245 86 V C 2.821 178.879 176.094 -0.059 0.000 1.046 86 V CA 1.121 63.400 62.300 -0.035 0.000 1.007 86 V CB -0.702 31.069 31.823 -0.086 0.000 0.638 86 V HN 0.022 nan 8.190 nan 0.000 0.445 87 V N -0.795 119.031 119.914 -0.147 0.000 2.317 87 V HA -0.332 3.788 4.120 0.000 0.000 0.251 87 V C 2.287 178.334 176.094 -0.079 0.000 1.065 87 V CA 2.317 64.532 62.300 -0.142 0.000 1.049 87 V CB -0.906 30.779 31.823 -0.230 0.000 0.651 87 V HN 0.528 nan 8.190 nan 0.000 0.450 88 Y N 0.415 120.669 120.300 -0.076 0.000 2.200 88 Y HA -0.047 4.504 4.550 0.001 0.000 0.290 88 Y C 2.505 178.433 175.900 0.047 0.000 1.137 88 Y CA 0.661 58.678 58.100 -0.138 0.000 1.163 88 Y CB -1.356 36.769 38.460 -0.557 0.000 0.988 88 Y HN 0.192 nan 8.280 nan 0.000 0.518 89 A N 0.298 123.289 122.820 0.286 0.000 1.883 89 A HA -0.169 4.151 4.320 0.000 0.000 0.217 89 A C 2.348 179.995 177.584 0.106 0.000 1.186 89 A CA 1.729 53.915 52.037 0.248 0.000 0.624 89 A CB -1.190 17.905 19.000 0.159 0.000 0.822 89 A HN 0.439 nan 8.150 nan 0.000 0.444 90 L N -0.680 120.579 121.223 0.060 0.000 2.012 90 L HA -0.259 4.082 4.340 0.000 0.000 0.210 90 L C 2.634 179.540 176.870 0.061 0.000 1.073 90 L CA 2.113 56.973 54.840 0.032 0.000 0.748 90 L CB -0.500 41.581 42.059 0.036 0.000 0.891 90 L HN 0.520 nan 8.230 nan 0.000 0.431 91 K N 0.216 120.674 120.400 0.097 0.000 1.991 91 K HA -0.229 4.091 4.320 0.000 0.000 0.212 91 K C 2.375 179.028 176.600 0.089 0.000 1.049 91 K CA 1.413 57.764 56.287 0.105 0.000 0.932 91 K CB -0.227 32.363 32.500 0.150 0.000 0.717 91 K HN -0.024 nan 8.250 nan 0.000 0.441 92 R N 0.166 120.735 120.500 0.114 0.000 2.133 92 R HA -0.153 4.187 4.340 0.000 0.000 0.247 92 R C 1.574 177.901 176.300 0.044 0.000 1.151 92 R CA 1.750 57.907 56.100 0.095 0.000 0.971 92 R CB -0.142 30.250 30.300 0.153 0.000 0.866 92 R HN 0.487 nan 8.270 nan 0.000 0.447 93 Q N -1.019 118.797 119.800 0.027 0.000 2.320 93 Q HA 0.095 4.435 4.340 0.000 0.000 0.201 93 Q C 0.763 176.769 176.000 0.011 0.000 0.910 93 Q CA 0.647 56.445 55.803 -0.008 0.000 0.946 93 Q CB 0.804 29.504 28.738 -0.064 0.000 1.062 93 Q HN 0.535 nan 8.270 nan 0.000 0.503 94 G N 2.335 111.151 108.800 0.028 0.000 2.198 94 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 94 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 94 G C 0.361 175.282 174.900 0.035 0.000 1.025 94 G CA 0.145 45.263 45.100 0.030 0.000 0.769 94 G HN 0.284 nan 8.290 nan 0.000 0.507 95 R N 0.236 120.762 120.500 0.043 0.000 2.748 95 R HA 0.168 4.508 4.340 0.000 0.000 0.395 95 R C 0.387 176.716 176.300 0.049 0.000 1.128 95 R CA -0.129 56.007 56.100 0.061 0.000 1.042 95 R CB 0.167 30.533 30.300 0.110 0.000 1.392 95 R HN 0.285 nan 8.270 nan 0.000 0.582 96 T N 2.288 116.862 114.554 0.033 0.000 2.777 96 T HA -0.088 4.262 4.350 0.000 0.000 0.273 96 T C 0.002 174.708 174.700 0.009 0.000 1.016 96 T CA 0.760 62.884 62.100 0.040 0.000 1.156 96 T CB 0.173 69.059 68.868 0.031 0.000 1.019 96 T HN 0.085 nan 8.240 nan 0.000 0.503 97 L N 5.024 126.303 121.223 0.094 0.000 2.346 97 L HA 0.585 4.925 4.340 0.000 0.000 0.276 97 L C -1.406 175.673 176.870 0.349 0.000 1.006 97 L CA -0.839 54.085 54.840 0.140 0.000 0.817 97 L CB 1.125 43.259 42.059 0.124 0.000 1.272 97 L HN 0.455 nan 8.230 nan 0.000 0.421 98 Y N 2.937 123.312 120.300 0.124 0.000 2.420 98 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 98 Y C 1.117 177.082 175.900 0.108 0.000 1.094 98 Y CA -1.186 56.972 58.100 0.096 0.000 1.126 98 Y CB 1.913 40.404 38.460 0.051 0.000 1.217 98 Y HN 0.745 nan 8.280 nan 0.000 0.462 99 G N 1.804 110.683 108.800 0.133 0.000 2.164 99 G HA2 -0.246 3.714 3.960 0.000 0.000 0.212 99 G HA3 -0.246 3.714 3.960 0.000 0.000 0.212 99 G C -0.425 174.249 174.900 -0.377 0.000 1.031 99 G CA -0.181 44.851 45.100 -0.113 0.000 0.730 99 G HN 0.497 nan 8.290 nan 0.000 0.501 100 F N 0.011 119.956 119.950 -0.007 0.000 2.779 100 F HA 0.491 5.018 4.527 0.000 0.000 0.345 100 F C 1.069 176.831 175.800 -0.063 0.000 1.270 100 F CA 0.473 58.457 58.000 -0.028 0.000 1.074 100 F CB 0.941 39.928 39.000 -0.020 0.000 1.268 100 F HN 1.144 nan 8.300 nan 0.000 0.508 101 G N 0.001 108.827 108.800 0.044 0.000 2.661 101 G HA2 0.433 4.393 3.960 0.000 0.000 0.685 101 G HA3 0.433 4.393 3.960 0.000 0.000 0.685 101 G C -0.094 174.783 174.900 -0.039 0.000 1.298 101 G CA -0.316 44.775 45.100 -0.016 0.000 0.855 101 G HN 1.365 nan 8.290 nan 0.000 0.560 102 G N 0.000 108.764 108.800 -0.060 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925