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 2fzt_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXNIDEIERK IDEAIEKEDY ETLLSLLNKR KELXEGLPKD KLSEILEKDR DATA SEQUENCE KRLEIIEKRK TALFQEINVI REARSSLQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 I N 0.239 120.811 120.570 0.003 0.000 2.226 3 I HA -0.110 4.062 4.170 0.002 0.000 0.245 3 I C 0.928 177.048 176.117 0.004 0.000 1.100 3 I CA 1.728 63.030 61.300 0.004 0.000 1.374 3 I CB -0.470 37.532 38.000 0.004 0.000 1.057 3 I HN 0.619 nan 8.210 nan 0.000 0.413 4 D N 0.224 120.626 120.400 0.003 0.000 2.117 4 D HA -0.230 4.411 4.640 0.002 0.000 0.197 4 D C 2.102 178.404 176.300 0.002 0.000 0.987 4 D CA 1.369 55.370 54.000 0.003 0.000 0.829 4 D CB -0.185 40.616 40.800 0.002 0.000 0.961 4 D HN 0.544 nan 8.370 nan 0.000 0.460 5 E N 0.103 120.304 120.200 0.002 0.000 2.047 5 E HA -0.120 4.231 4.350 0.002 0.000 0.191 5 E C 2.262 178.863 176.600 0.002 0.000 0.987 5 E CA 0.499 56.900 56.400 0.001 0.000 0.799 5 E CB -0.051 29.649 29.700 0.001 0.000 0.752 5 E HN 0.215 nan 8.360 nan 0.000 0.449 6 I N 1.337 121.909 120.570 0.003 0.000 2.163 6 I HA -0.278 3.893 4.170 0.002 0.000 0.243 6 I C 2.474 178.595 176.117 0.006 0.000 1.085 6 I CA 1.128 62.431 61.300 0.004 0.000 1.347 6 I CB -0.270 37.733 38.000 0.005 0.000 1.044 6 I HN 0.141 nan 8.210 nan 0.000 0.408 7 E N 0.711 120.915 120.200 0.006 0.000 2.085 7 E HA -0.221 4.130 4.350 0.002 0.000 0.194 7 E C 2.296 178.900 176.600 0.006 0.000 0.994 7 E CA 1.208 57.612 56.400 0.007 0.000 0.801 7 E CB -0.284 29.420 29.700 0.007 0.000 0.743 7 E HN 0.476 nan 8.360 nan 0.000 0.453 8 R N 0.659 121.162 120.500 0.004 0.000 2.073 8 R HA -0.093 4.248 4.340 0.002 0.000 0.234 8 R C 2.389 178.690 176.300 0.001 0.000 1.134 8 R CA 1.251 57.352 56.100 0.002 0.000 0.952 8 R CB -0.119 30.181 30.300 0.001 0.000 0.850 8 R HN 0.089 nan 8.270 nan 0.000 0.433 9 K N 0.223 120.623 120.400 0.000 0.000 2.155 9 K HA -0.039 4.282 4.320 0.002 0.000 0.203 9 K C 2.066 178.666 176.600 -0.000 0.000 1.052 9 K CA 0.853 57.139 56.287 -0.002 0.000 0.948 9 K CB -0.014 32.485 32.500 -0.002 0.000 0.728 9 K HN 0.155 nan 8.250 nan 0.000 0.448 10 I N 1.519 122.093 120.570 0.006 0.000 2.179 10 I HA -0.295 3.876 4.170 0.002 0.000 0.242 10 I C 1.718 177.844 176.117 0.015 0.000 1.088 10 I CA 1.285 62.593 61.300 0.014 0.000 1.357 10 I CB -0.162 37.849 38.000 0.019 0.000 1.051 10 I HN 0.149 nan 8.210 nan 0.000 0.409 11 D N 0.541 120.948 120.400 0.011 0.000 2.144 11 D HA -0.163 4.479 4.640 0.002 0.000 0.200 11 D C 2.066 178.366 176.300 0.001 0.000 0.978 11 D CA 1.128 55.135 54.000 0.011 0.000 0.833 11 D CB -0.187 40.619 40.800 0.009 0.000 0.961 11 D HN 0.417 nan 8.370 nan 0.000 0.470 12 E N 0.931 121.128 120.200 -0.006 0.000 2.058 12 E HA -0.161 4.190 4.350 0.002 0.000 0.194 12 E C 2.140 178.721 176.600 -0.032 0.000 0.997 12 E CA 1.159 57.550 56.400 -0.017 0.000 0.801 12 E CB -0.070 29.621 29.700 -0.016 0.000 0.746 12 E HN 0.180 nan 8.360 nan 0.000 0.450 13 A N 0.987 123.788 122.820 -0.032 0.000 1.933 13 A HA -0.183 4.138 4.320 0.002 0.000 0.218 13 A C 2.178 179.705 177.584 -0.094 0.000 1.175 13 A CA 1.152 53.152 52.037 -0.061 0.000 0.628 13 A CB -0.587 18.390 19.000 -0.038 0.000 0.814 13 A HN 0.156 nan 8.150 nan 0.000 0.444 14 I N -0.832 119.720 120.570 -0.029 0.000 2.226 14 I HA -0.248 3.923 4.170 0.002 0.000 0.245 14 I C 2.565 178.666 176.117 -0.026 0.000 1.100 14 I CA 1.744 63.051 61.300 0.010 0.000 1.374 14 I CB -0.284 37.758 38.000 0.071 0.000 1.057 14 I HN 0.502 nan 8.210 nan 0.000 0.413 15 E N 0.893 121.078 120.200 -0.025 0.000 2.077 15 E HA -0.220 4.132 4.350 0.002 0.000 0.193 15 E C 2.227 178.791 176.600 -0.061 0.000 0.989 15 E CA 1.205 57.589 56.400 -0.027 0.000 0.800 15 E CB 0.184 29.874 29.700 -0.018 0.000 0.746 15 E HN 0.145 nan 8.360 nan 0.000 0.452 16 K N 0.109 120.455 120.400 -0.090 0.000 2.442 16 K HA -0.071 4.250 4.320 0.002 0.000 0.198 16 K C 0.277 176.758 176.600 -0.198 0.000 1.042 16 K CA 0.907 57.124 56.287 -0.116 0.000 0.958 16 K CB -0.420 32.016 32.500 -0.107 0.000 0.766 16 K HN 0.421 nan 8.250 nan 0.000 0.474 17 E N 0.009 120.025 120.200 -0.307 0.000 2.637 17 E HA -0.186 4.166 4.350 0.002 0.000 0.265 17 E C -0.529 175.527 176.600 -0.906 0.000 1.073 17 E CA 0.709 56.712 56.400 -0.662 0.000 0.778 17 E CB -1.201 28.313 29.700 -0.310 0.000 1.362 17 E HN 0.357 nan 8.360 nan 0.000 0.413 18 D N -0.202 119.841 120.400 -0.595 0.000 2.500 18 D HA 0.099 4.740 4.640 0.002 0.000 0.219 18 D C 0.250 176.368 176.300 -0.302 0.000 1.137 18 D CA -0.203 53.578 54.000 -0.366 0.000 0.946 18 D CB 0.015 40.707 40.800 -0.179 0.000 1.022 18 D HN 0.121 nan 8.370 nan 0.000 0.518 19 Y N 1.124 121.419 120.300 -0.009 0.000 2.457 19 Y HA 0.012 4.562 4.550 0.002 0.000 0.292 19 Y C 2.111 178.007 175.900 -0.007 0.000 1.125 19 Y CA 0.345 58.440 58.100 -0.008 0.000 1.254 19 Y CB 0.060 38.514 38.460 -0.011 0.000 1.012 19 Y HN 0.359 nan 8.280 nan 0.000 0.555 20 E N -0.454 119.799 120.200 0.089 0.000 2.072 20 E HA -0.115 4.236 4.350 0.002 0.000 0.190 20 E C 2.008 178.628 176.600 0.033 0.000 0.982 20 E CA 1.606 58.039 56.400 0.055 0.000 0.803 20 E CB -0.508 29.210 29.700 0.029 0.000 0.755 20 E HN 0.372 nan 8.360 nan 0.000 0.453 21 T N 2.383 116.942 114.554 0.010 0.000 2.821 21 T HA -0.126 4.225 4.350 0.002 0.000 0.267 21 T C 1.922 176.632 174.700 0.016 0.000 1.046 21 T CA 0.740 62.841 62.100 0.002 0.000 1.139 21 T CB -0.292 68.564 68.868 -0.019 0.000 0.871 21 T HN 0.013 nan 8.240 nan 0.000 0.454 22 L N 1.288 122.531 121.223 0.033 0.000 2.013 22 L HA -0.066 4.275 4.340 0.002 0.000 0.212 22 L C 2.163 179.065 176.870 0.053 0.000 1.073 22 L CA 1.673 56.548 54.840 0.058 0.000 0.753 22 L CB -0.912 41.221 42.059 0.123 0.000 0.890 22 L HN 0.261 nan 8.230 nan 0.000 0.432 23 L N -1.153 120.106 121.223 0.060 0.000 2.013 23 L HA -0.273 4.068 4.340 0.002 0.000 0.212 23 L C 2.496 179.383 176.870 0.027 0.000 1.073 23 L CA 1.710 56.575 54.840 0.042 0.000 0.753 23 L CB -0.696 41.387 42.059 0.041 0.000 0.890 23 L HN 0.307 nan 8.230 nan 0.000 0.432 24 S N -0.092 115.622 115.700 0.023 0.000 2.368 24 S HA -0.142 4.329 4.470 0.002 0.000 0.225 24 S C 1.947 176.555 174.600 0.014 0.000 1.030 24 S CA 1.159 59.368 58.200 0.015 0.000 0.999 24 S CB -0.287 62.919 63.200 0.011 0.000 0.844 24 S HN 0.279 nan 8.310 nan 0.000 0.459 25 L N 0.947 122.178 121.223 0.015 0.000 2.046 25 L HA -0.100 4.241 4.340 0.002 0.000 0.208 25 L C 2.261 179.139 176.870 0.014 0.000 1.077 25 L CA 1.062 55.910 54.840 0.013 0.000 0.747 25 L CB -0.594 41.473 42.059 0.013 0.000 0.896 25 L HN 0.280 nan 8.230 nan 0.000 0.432 26 L N -0.266 120.969 121.223 0.019 0.000 2.083 26 L HA -0.218 4.124 4.340 0.002 0.000 0.209 26 L C 2.312 179.190 176.870 0.013 0.000 1.083 26 L CA 1.004 55.855 54.840 0.017 0.000 0.752 26 L CB -0.626 41.446 42.059 0.022 0.000 0.899 26 L HN 0.355 nan 8.230 nan 0.000 0.433 27 N N 0.435 119.143 118.700 0.013 0.000 2.166 27 N HA -0.174 4.567 4.740 0.002 0.000 0.186 27 N C 2.078 177.593 175.510 0.008 0.000 1.019 27 N CA 1.846 54.902 53.050 0.010 0.000 0.856 27 N CB -0.407 38.086 38.487 0.010 0.000 0.993 27 N HN 0.344 nan 8.380 nan 0.000 0.426 28 K N 1.311 121.716 120.400 0.008 0.000 2.155 28 K HA 0.037 4.358 4.320 0.002 0.000 0.203 28 K C 2.100 178.704 176.600 0.006 0.000 1.052 28 K CA 1.081 57.371 56.287 0.006 0.000 0.948 28 K CB -0.605 31.899 32.500 0.006 0.000 0.728 28 K HN 0.189 nan 8.250 nan 0.000 0.448 29 R N 0.390 120.895 120.500 0.008 0.000 2.115 29 R HA -0.142 4.199 4.340 0.002 0.000 0.230 29 R C 2.597 178.901 176.300 0.007 0.000 1.111 29 R CA 1.597 57.701 56.100 0.007 0.000 0.976 29 R CB -0.137 30.168 30.300 0.009 0.000 0.870 29 R HN 0.371 nan 8.270 nan 0.000 0.445 30 K N 1.020 121.424 120.400 0.007 0.000 2.113 30 K HA -0.192 4.130 4.320 0.002 0.000 0.208 30 K C 1.554 178.157 176.600 0.005 0.000 1.047 30 K CA 2.128 58.418 56.287 0.006 0.000 0.928 30 K CB -0.308 32.196 32.500 0.006 0.000 0.716 30 K HN 0.563 nan 8.250 nan 0.000 0.446 31 E N -0.282 119.921 120.200 0.005 0.000 2.204 31 E HA -0.022 4.329 4.350 0.002 0.000 0.195 31 E C 0.889 177.491 176.600 0.004 0.000 0.990 31 E CA 0.800 57.202 56.400 0.004 0.000 0.821 31 E CB -0.130 29.572 29.700 0.004 0.000 0.750 31 E HN 0.414 nan 8.360 nan 0.000 0.477 35 G N 0.500 109.301 108.800 0.003 0.000 3.042 35 G HA2 0.314 4.275 3.960 0.002 0.000 0.212 35 G HA3 0.314 4.275 3.960 0.002 0.000 0.212 35 G C 0.655 175.557 174.900 0.002 0.000 1.166 35 G CA -0.045 45.056 45.100 0.002 0.000 0.767 35 G HN 0.282 nan 8.290 nan 0.000 0.546 36 L N 1.550 122.774 121.223 0.003 0.000 2.452 36 L HA 0.268 4.609 4.340 0.002 0.000 0.267 36 L C -1.524 175.347 176.870 0.002 0.000 1.188 36 L CA -1.738 53.103 54.840 0.003 0.000 0.821 36 L CB 0.443 42.504 42.059 0.003 0.000 1.102 36 L HN -0.010 nan 8.230 nan 0.000 0.470 37 P HA 0.014 nan 4.420 nan 0.000 0.269 37 P C 0.136 177.437 177.300 0.002 0.000 1.215 37 P CA -0.371 62.730 63.100 0.002 0.000 0.780 37 P CB 0.718 32.419 31.700 0.002 0.000 0.898 38 K N 1.499 121.900 120.400 0.002 0.000 2.074 38 K HA -0.176 4.146 4.320 0.002 0.000 0.209 38 K C 1.284 177.886 176.600 0.002 0.000 1.048 38 K CA 2.253 58.541 56.287 0.002 0.000 0.926 38 K CB -0.269 32.232 32.500 0.002 0.000 0.713 38 K HN 0.328 nan 8.250 nan 0.000 0.444 39 D N -0.210 120.191 120.400 0.002 0.000 2.183 39 D HA -0.094 4.547 4.640 0.002 0.000 0.203 39 D C 1.778 178.079 176.300 0.003 0.000 0.969 39 D CA 1.290 55.291 54.000 0.002 0.000 0.842 39 D CB -0.015 40.786 40.800 0.002 0.000 0.957 39 D HN 0.302 nan 8.370 nan 0.000 0.484 40 K N 0.631 121.033 120.400 0.003 0.000 2.057 40 K HA -0.057 4.264 4.320 0.002 0.000 0.206 40 K C 1.994 178.597 176.600 0.004 0.000 1.050 40 K CA 0.877 57.166 56.287 0.003 0.000 0.935 40 K CB -0.731 31.771 32.500 0.003 0.000 0.715 40 K HN 0.190 nan 8.250 nan 0.000 0.439 41 L N 0.655 121.880 121.223 0.004 0.000 1.989 41 L HA -0.144 4.197 4.340 0.002 0.000 0.211 41 L C 1.954 178.827 176.870 0.004 0.000 1.071 41 L CA 1.994 56.836 54.840 0.004 0.000 0.749 41 L CB -1.088 40.973 42.059 0.003 0.000 0.890 41 L HN 0.223 nan 8.230 nan 0.000 0.431 42 S N -0.186 115.516 115.700 0.004 0.000 2.368 42 S HA -0.326 4.145 4.470 0.002 0.000 0.226 42 S C 1.767 176.370 174.600 0.004 0.000 1.044 42 S CA 1.817 60.019 58.200 0.004 0.000 1.062 42 S CB -0.589 62.613 63.200 0.003 0.000 0.931 42 S HN 0.793 nan 8.310 nan 0.000 0.440 43 E N 1.037 121.239 120.200 0.004 0.000 2.110 43 E HA -0.138 4.213 4.350 0.002 0.000 0.193 43 E C 1.983 178.586 176.600 0.006 0.000 0.988 43 E CA 1.239 57.642 56.400 0.005 0.000 0.804 43 E CB -0.454 29.249 29.700 0.004 0.000 0.745 43 E HN 0.532 nan 8.360 nan 0.000 0.458 44 I N 0.984 121.557 120.570 0.006 0.000 2.226 44 I HA -0.247 3.924 4.170 0.002 0.000 0.245 44 I C 2.530 178.651 176.117 0.007 0.000 1.100 44 I CA 0.947 62.251 61.300 0.007 0.000 1.374 44 I CB -0.203 37.801 38.000 0.007 0.000 1.057 44 I HN 0.184 nan 8.210 nan 0.000 0.413 45 L N 0.307 121.534 121.223 0.006 0.000 2.083 45 L HA -0.211 4.130 4.340 0.002 0.000 0.209 45 L C 2.586 179.459 176.870 0.006 0.000 1.083 45 L CA 1.179 56.022 54.840 0.006 0.000 0.752 45 L CB -0.500 41.562 42.059 0.005 0.000 0.899 45 L HN 0.238 nan 8.230 nan 0.000 0.433 46 E N 0.824 121.028 120.200 0.006 0.000 2.072 46 E HA -0.246 4.106 4.350 0.002 0.000 0.191 46 E C 2.032 178.637 176.600 0.008 0.000 0.985 46 E CA 1.317 57.720 56.400 0.006 0.000 0.801 46 E CB 0.033 29.736 29.700 0.005 0.000 0.750 46 E HN 0.089 nan 8.360 nan 0.000 0.452 47 K N 0.694 121.099 120.400 0.008 0.000 2.097 47 K HA -0.110 4.211 4.320 0.002 0.000 0.205 47 K C 1.425 178.032 176.600 0.012 0.000 1.050 47 K CA 1.727 58.021 56.287 0.010 0.000 0.938 47 K CB -0.434 32.073 32.500 0.010 0.000 0.718 47 K HN 0.113 nan 8.250 nan 0.000 0.442 48 D N -0.069 120.338 120.400 0.012 0.000 2.182 48 D HA -0.153 4.488 4.640 0.002 0.000 0.201 48 D C 1.841 178.148 176.300 0.012 0.000 0.986 48 D CA 0.809 54.817 54.000 0.013 0.000 0.847 48 D CB -0.087 40.720 40.800 0.011 0.000 0.942 48 D HN 0.261 nan 8.370 nan 0.000 0.467 49 R N 0.903 121.409 120.500 0.010 0.000 2.081 49 R HA -0.098 4.243 4.340 0.002 0.000 0.235 49 R C 1.851 178.157 176.300 0.010 0.000 1.131 49 R CA 1.177 57.282 56.100 0.008 0.000 0.960 49 R CB 0.141 30.445 30.300 0.007 0.000 0.856 49 R HN 0.095 nan 8.270 nan 0.000 0.436 50 K N -0.236 120.171 120.400 0.012 0.000 2.103 50 K HA -0.088 4.233 4.320 0.002 0.000 0.204 50 K C 2.248 178.860 176.600 0.019 0.000 1.052 50 K CA 1.173 57.469 56.287 0.014 0.000 0.945 50 K CB -0.028 32.480 32.500 0.014 0.000 0.722 50 K HN 0.185 nan 8.250 nan 0.000 0.443 51 R N 0.844 121.357 120.500 0.022 0.000 2.081 51 R HA -0.059 4.282 4.340 0.002 0.000 0.235 51 R C 2.338 178.655 176.300 0.027 0.000 1.131 51 R CA 1.033 57.151 56.100 0.030 0.000 0.960 51 R CB -0.398 29.922 30.300 0.032 0.000 0.856 51 R HN 0.124 nan 8.270 nan 0.000 0.436 52 L N 0.558 121.791 121.223 0.016 0.000 2.042 52 L HA -0.224 4.117 4.340 0.002 0.000 0.210 52 L C 2.597 179.471 176.870 0.006 0.000 1.076 52 L CA 1.528 56.372 54.840 0.007 0.000 0.749 52 L CB -0.378 41.683 42.059 0.004 0.000 0.893 52 L HN 0.152 nan 8.230 nan 0.000 0.432 53 E N 0.072 120.279 120.200 0.011 0.000 2.077 53 E HA -0.209 4.143 4.350 0.002 0.000 0.193 53 E C 1.997 178.608 176.600 0.018 0.000 0.989 53 E CA 1.405 57.812 56.400 0.012 0.000 0.800 53 E CB -0.508 29.200 29.700 0.013 0.000 0.746 53 E HN 0.520 nan 8.360 nan 0.000 0.452 54 I N 0.931 121.517 120.570 0.027 0.000 2.163 54 I HA -0.239 3.932 4.170 0.002 0.000 0.243 54 I C 2.704 178.847 176.117 0.043 0.000 1.085 54 I CA 1.869 63.194 61.300 0.041 0.000 1.347 54 I CB -0.489 37.543 38.000 0.054 0.000 1.044 54 I HN 0.293 nan 8.210 nan 0.000 0.408 55 I N -1.648 118.937 120.570 0.025 0.000 2.546 55 I HA -0.122 4.049 4.170 0.002 0.000 0.255 55 I C 2.197 178.278 176.117 -0.060 0.000 1.163 55 I CA 1.327 62.604 61.300 -0.038 0.000 1.457 55 I CB -0.475 37.455 38.000 -0.116 0.000 1.092 55 I HN 0.156 nan 8.210 nan 0.000 0.434 56 E N 1.706 121.892 120.200 -0.022 0.000 2.072 56 E HA -0.167 4.184 4.350 0.002 0.000 0.191 56 E C 2.292 178.902 176.600 0.016 0.000 0.985 56 E CA 1.001 57.398 56.400 -0.004 0.000 0.801 56 E CB -0.117 29.586 29.700 0.004 0.000 0.750 56 E HN 0.424 nan 8.360 nan 0.000 0.452 57 K N 0.691 121.103 120.400 0.020 0.000 2.044 57 K HA -0.206 4.116 4.320 0.002 0.000 0.210 57 K C 2.226 178.848 176.600 0.037 0.000 1.049 57 K CA 1.815 58.120 56.287 0.030 0.000 0.927 57 K CB -0.328 32.191 32.500 0.031 0.000 0.713 57 K HN 0.070 nan 8.250 nan 0.000 0.443 58 R N 0.913 121.432 120.500 0.031 0.000 2.075 58 R HA -0.001 4.340 4.340 0.002 0.000 0.232 58 R C 2.334 178.638 176.300 0.008 0.000 1.126 58 R CA 2.193 58.314 56.100 0.036 0.000 0.963 58 R CB -0.441 29.904 30.300 0.074 0.000 0.858 58 R HN 0.319 nan 8.270 nan 0.000 0.435 59 K N -0.429 119.959 120.400 -0.020 0.000 2.044 59 K HA -0.180 4.141 4.320 0.002 0.000 0.210 59 K C 1.837 178.520 176.600 0.138 0.000 1.049 59 K CA 2.252 58.540 56.287 0.002 0.000 0.927 59 K CB -0.326 32.192 32.500 0.031 0.000 0.713 59 K HN 0.537 nan 8.250 nan 0.000 0.443 60 T N -1.662 112.985 114.554 0.154 0.000 2.821 60 T HA -0.031 4.320 4.350 0.002 0.000 0.267 60 T C 1.999 176.794 174.700 0.158 0.000 1.046 60 T CA 1.069 63.288 62.100 0.198 0.000 1.139 60 T CB -0.316 68.614 68.868 0.102 0.000 0.871 60 T HN 0.254 nan 8.240 nan 0.000 0.454 61 A N 1.575 124.448 122.820 0.088 0.000 1.969 61 A HA 0.200 4.521 4.320 0.002 0.000 0.218 61 A C 2.448 180.059 177.584 0.044 0.000 1.169 61 A CA 1.186 53.260 52.037 0.062 0.000 0.635 61 A CB -0.831 18.195 19.000 0.044 0.000 0.810 61 A HN 0.562 nan 8.150 nan 0.000 0.445 62 L N -2.187 119.039 121.223 0.005 0.000 2.056 62 L HA -0.140 4.201 4.340 0.002 0.000 0.207 62 L C 2.435 179.249 176.870 -0.092 0.000 1.078 62 L CA 1.152 55.945 54.840 -0.078 0.000 0.749 62 L CB -0.618 41.335 42.059 -0.177 0.000 0.901 62 L HN 0.336 nan 8.230 nan 0.000 0.433 63 F N 0.298 120.246 119.950 -0.003 0.000 2.134 63 F HA -0.291 4.237 4.527 0.000 0.000 0.299 63 F C 3.095 178.894 175.800 -0.001 0.000 1.097 63 F CA 1.737 59.735 58.000 -0.004 0.000 1.264 63 F CB -1.043 37.952 39.000 -0.007 0.000 1.001 63 F HN 0.000 nan 8.300 nan 0.000 0.479 64 Q N 0.283 120.197 119.800 0.190 0.000 2.061 64 Q HA -0.258 4.083 4.340 0.002 0.000 0.204 64 Q C 2.279 178.321 176.000 0.071 0.000 0.984 64 Q CA 2.047 57.914 55.803 0.106 0.000 0.846 64 Q CB -0.639 28.144 28.738 0.075 0.000 0.902 64 Q HN 0.684 nan 8.270 nan 0.000 0.421 65 E N -0.714 119.516 120.200 0.049 0.000 2.077 65 E HA -0.142 4.209 4.350 0.002 0.000 0.193 65 E C 2.090 178.705 176.600 0.025 0.000 0.989 65 E CA 1.448 57.864 56.400 0.026 0.000 0.800 65 E CB -0.284 29.421 29.700 0.009 0.000 0.746 65 E HN 0.660 nan 8.360 nan 0.000 0.452 66 I N 1.567 122.153 120.570 0.026 0.000 2.208 66 I HA -0.308 3.863 4.170 0.002 0.000 0.245 66 I C 2.063 178.211 176.117 0.053 0.000 1.097 66 I CA 0.881 62.200 61.300 0.032 0.000 1.363 66 I CB -0.296 37.724 38.000 0.033 0.000 1.051 66 I HN 0.151 nan 8.210 nan 0.000 0.413 67 N N 0.327 119.072 118.700 0.074 0.000 2.244 67 N HA -0.106 4.635 4.740 0.002 0.000 0.183 67 N C 1.911 177.443 175.510 0.038 0.000 1.016 67 N CA 1.134 54.220 53.050 0.059 0.000 0.866 67 N CB -0.300 38.226 38.487 0.064 0.000 0.980 67 N HN 0.208 nan 8.380 nan 0.000 0.430 68 V N 1.665 121.599 119.914 0.033 0.000 2.358 68 V HA -0.138 3.983 4.120 0.002 0.000 0.246 68 V C 2.304 178.409 176.094 0.019 0.000 1.047 68 V CA 1.036 63.350 62.300 0.023 0.000 1.035 68 V CB -0.382 31.453 31.823 0.020 0.000 0.658 68 V HN 0.196 nan 8.190 nan 0.000 0.452 69 I N -0.307 120.274 120.570 0.019 0.000 2.208 69 I HA -0.271 3.900 4.170 0.002 0.000 0.245 69 I C 2.814 178.940 176.117 0.016 0.000 1.097 69 I CA 1.658 62.967 61.300 0.014 0.000 1.363 69 I CB -0.374 37.632 38.000 0.011 0.000 1.051 69 I HN 0.217 nan 8.210 nan 0.000 0.413 70 R N 0.498 121.011 120.500 0.021 0.000 2.081 70 R HA -0.181 4.160 4.340 0.002 0.000 0.235 70 R C 2.167 178.477 176.300 0.016 0.000 1.131 70 R CA 1.464 57.576 56.100 0.020 0.000 0.960 70 R CB -0.252 30.064 30.300 0.027 0.000 0.856 70 R HN 0.472 nan 8.270 nan 0.000 0.436 71 E N 0.226 120.436 120.200 0.016 0.000 2.072 71 E HA -0.162 4.189 4.350 0.002 0.000 0.191 71 E C 2.047 178.653 176.600 0.011 0.000 0.985 71 E CA 1.083 57.491 56.400 0.013 0.000 0.801 71 E CB -0.084 29.624 29.700 0.013 0.000 0.750 71 E HN 0.357 nan 8.360 nan 0.000 0.452 72 A N 1.702 124.528 122.820 0.011 0.000 1.902 72 A HA -0.217 4.104 4.320 0.002 0.000 0.217 72 A C 2.111 179.700 177.584 0.008 0.000 1.181 72 A CA 1.570 53.612 52.037 0.008 0.000 0.623 72 A CB -0.524 18.480 19.000 0.008 0.000 0.818 72 A HN 0.103 nan 8.150 nan 0.000 0.443 73 R N 0.089 120.594 120.500 0.008 0.000 2.133 73 R HA -0.163 4.178 4.340 0.002 0.000 0.247 73 R C 2.190 178.494 176.300 0.007 0.000 1.151 73 R CA 1.962 58.066 56.100 0.008 0.000 0.971 73 R CB -0.387 29.918 30.300 0.009 0.000 0.866 73 R HN 0.477 nan 8.270 nan 0.000 0.447 74 S N -0.142 115.562 115.700 0.008 0.000 2.387 74 S HA -0.124 4.347 4.470 0.002 0.000 0.230 74 S C 1.870 176.474 174.600 0.005 0.000 1.035 74 S CA 1.684 59.888 58.200 0.007 0.000 1.014 74 S CB -0.063 63.141 63.200 0.007 0.000 0.836 74 S HN 0.409 nan 8.310 nan 0.000 0.466 75 S N 1.095 116.798 115.700 0.005 0.000 2.425 75 S HA 0.219 4.690 4.470 0.002 0.000 0.225 75 S C 1.633 176.235 174.600 0.004 0.000 1.024 75 S CA 0.458 58.661 58.200 0.004 0.000 0.951 75 S CB -0.144 63.059 63.200 0.004 0.000 0.796 75 S HN 0.366 nan 8.310 nan 0.000 0.498 76 L N 1.584 122.810 121.223 0.004 0.000 2.341 76 L HA 0.072 4.413 4.340 0.002 0.000 0.214 76 L C 1.451 178.323 176.870 0.004 0.000 1.115 76 L CA 0.135 54.977 54.840 0.004 0.000 0.820 76 L CB -0.370 41.692 42.059 0.004 0.000 0.944 76 L HN 0.441 nan 8.230 nan 0.000 0.452 77 Q N 1.140 120.942 119.800 0.004 0.000 2.471 77 Q HA 0.393 4.735 4.340 0.002 0.000 0.223 77 Q C -0.599 175.403 176.000 0.003 0.000 1.045 77 Q CA -0.395 55.410 55.803 0.004 0.000 0.956 77 Q CB 1.062 29.803 28.738 0.005 0.000 1.249 77 Q HN 0.021 nan 8.270 nan 0.000 0.549 78 K N 0.000 120.402 120.400 0.003 0.000 2.780 78 K HA 0.000 4.321 4.320 0.002 0.000 0.191 78 K CA 0.000 56.289 56.287 0.003 0.000 0.838 78 K CB 0.000 32.502 32.500 0.003 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543