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 1m19_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.008 0.000 2.045 24 D CA 0.000 54.004 54.000 0.007 0.000 0.868 24 D CB 0.000 40.805 40.800 0.009 0.000 0.688 25 N N 0.534 119.239 118.700 0.009 0.000 2.109 25 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 25 N C 1.759 177.277 175.510 0.014 0.000 1.034 25 N CA 0.846 53.902 53.050 0.011 0.000 0.846 25 N CB -0.215 38.279 38.487 0.011 0.000 1.010 25 N HN 0.449 nan 8.380 nan 0.000 0.425 26 I N 2.165 122.745 120.570 0.017 0.000 2.264 26 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 26 I C 1.896 178.025 176.117 0.021 0.000 1.111 26 I CA 1.391 62.704 61.300 0.022 0.000 1.382 26 I CB -0.258 37.758 38.000 0.025 0.000 1.060 26 I HN 0.034 nan 8.210 nan 0.000 0.418 27 Q N 0.378 120.188 119.800 0.017 0.000 2.364 27 Q HA -0.063 4.277 4.340 -0.001 0.000 0.209 27 Q C 2.148 178.153 176.000 0.008 0.000 0.977 27 Q CA 1.220 57.031 55.803 0.014 0.000 0.885 27 Q CB -0.791 27.953 28.738 0.010 0.000 0.941 27 Q HN 0.677 nan 8.270 nan 0.000 0.464 28 G N 0.082 108.888 108.800 0.009 0.000 2.534 28 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.217 28 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.217 28 G C 0.716 175.619 174.900 0.005 0.000 1.128 28 G CA -0.154 44.949 45.100 0.005 0.000 0.784 28 G HN 0.167 nan 8.290 nan 0.000 0.542 29 I N 3.170 123.747 120.570 0.012 0.000 2.347 29 I HA 0.137 4.306 4.170 -0.001 0.000 0.294 29 I C 1.071 177.196 176.117 0.013 0.000 1.090 29 I CA -0.462 60.847 61.300 0.016 0.000 1.314 29 I CB -0.421 37.594 38.000 0.025 0.000 1.423 29 I HN 0.001 nan 8.210 nan 0.000 0.503 30 T N 2.535 117.088 114.554 -0.001 0.000 2.882 30 T HA 0.196 4.545 4.350 -0.001 0.000 0.287 30 T C 1.231 175.905 174.700 -0.043 0.000 1.014 30 T CA -0.655 61.429 62.100 -0.028 0.000 1.049 30 T CB 1.795 70.639 68.868 -0.040 0.000 1.001 30 T HN 0.655 nan 8.240 nan 0.000 0.525 31 K N 1.150 121.461 120.400 -0.148 0.000 2.044 31 K HA -0.094 4.226 4.320 -0.001 0.000 0.210 31 K C -0.882 175.608 176.600 -0.183 0.000 1.049 31 K CA 1.514 57.584 56.287 -0.362 0.000 0.927 31 K CB -1.246 30.856 32.500 -0.663 0.000 0.713 31 K HN 0.442 nan 8.250 nan 0.000 0.443 32 P HA -0.088 nan 4.420 nan 0.000 0.217 32 P C 0.836 178.135 177.300 -0.001 0.000 1.150 32 P CA 1.722 64.792 63.100 -0.049 0.000 0.832 32 P CB -0.002 31.670 31.700 -0.047 0.000 0.787 33 A N -0.639 122.182 122.820 0.001 0.000 1.898 33 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 33 A C 2.168 179.777 177.584 0.042 0.000 1.181 33 A CA 1.305 53.352 52.037 0.016 0.000 0.620 33 A CB -1.586 17.420 19.000 0.010 0.000 0.819 33 A HN 0.099 nan 8.150 nan 0.000 0.442 34 I N -0.896 119.722 120.570 0.081 0.000 2.286 34 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 34 I C 2.704 178.906 176.117 0.141 0.000 1.115 34 I CA 1.530 62.910 61.300 0.133 0.000 1.392 34 I CB -0.286 37.874 38.000 0.266 0.000 1.065 34 I HN 0.375 nan 8.210 nan 0.000 0.418 35 R N 1.260 121.863 120.500 0.173 0.000 2.092 35 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 35 R C 2.428 178.768 176.300 0.066 0.000 1.119 35 R CA 1.265 57.452 56.100 0.144 0.000 0.970 35 R CB -0.065 30.318 30.300 0.137 0.000 0.864 35 R HN 0.283 nan 8.270 nan 0.000 0.440 36 R N 0.326 120.853 120.500 0.044 0.000 2.070 36 R HA -0.100 4.239 4.340 -0.001 0.000 0.233 36 R C 2.479 178.788 176.300 0.015 0.000 1.137 36 R CA 1.652 57.766 56.100 0.023 0.000 0.945 36 R CB -0.490 29.819 30.300 0.015 0.000 0.845 36 R HN 0.232 nan 8.270 nan 0.000 0.430 37 L N 0.247 121.479 121.223 0.014 0.000 2.043 37 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 37 L C 2.675 179.542 176.870 -0.005 0.000 1.075 37 L CA 1.461 56.300 54.840 -0.002 0.000 0.752 37 L CB -0.598 41.455 42.059 -0.009 0.000 0.891 37 L HN 0.301 nan 8.230 nan 0.000 0.432 38 A N -0.499 122.324 122.820 0.006 0.000 1.930 38 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 38 A C 2.320 179.903 177.584 -0.002 0.000 1.175 38 A CA 1.070 53.105 52.037 -0.004 0.000 0.627 38 A CB -0.304 18.695 19.000 -0.002 0.000 0.815 38 A HN 0.235 nan 8.150 nan 0.000 0.443 39 R N -0.283 120.222 120.500 0.008 0.000 2.081 39 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 39 R C 2.188 178.488 176.300 -0.000 0.000 1.131 39 R CA 1.664 57.768 56.100 0.006 0.000 0.960 39 R CB -0.933 29.373 30.300 0.010 0.000 0.856 39 R HN 0.677 nan 8.270 nan 0.000 0.436 40 R N 0.312 120.811 120.500 -0.002 0.000 2.152 40 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 40 R C 1.695 177.988 176.300 -0.011 0.000 1.117 40 R CA 1.469 57.565 56.100 -0.006 0.000 0.981 40 R CB -0.363 29.933 30.300 -0.007 0.000 0.870 40 R HN 0.306 nan 8.270 nan 0.000 0.451 41 G N -1.289 107.503 108.800 -0.013 0.000 3.088 41 G HA2 0.160 4.120 3.960 -0.001 0.000 0.212 41 G HA3 0.160 4.120 3.960 -0.001 0.000 0.212 41 G C 0.751 175.642 174.900 -0.015 0.000 1.173 41 G CA 0.265 45.355 45.100 -0.018 0.000 0.779 41 G HN 0.506 nan 8.290 nan 0.000 0.540 42 G N -1.083 107.711 108.800 -0.010 0.000 2.143 42 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.249 42 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.249 42 G C 0.235 175.130 174.900 -0.008 0.000 0.981 42 G CA 0.132 45.227 45.100 -0.008 0.000 0.665 42 G HN 0.649 nan 8.290 nan 0.000 0.528 43 V N 0.584 120.493 119.914 -0.009 0.000 2.530 43 V HA 0.414 4.534 4.120 -0.001 0.000 0.282 43 V C 1.472 177.564 176.094 -0.003 0.000 1.048 43 V CA 0.928 63.221 62.300 -0.010 0.000 0.997 43 V CB 1.628 33.441 31.823 -0.017 0.000 0.987 43 V HN 0.405 nan 8.190 nan 0.000 0.477 44 K N 3.733 124.131 120.400 -0.004 0.000 2.335 44 K HA 0.239 4.559 4.320 -0.001 0.000 0.195 44 K C 0.718 177.321 176.600 0.006 0.000 1.058 44 K CA 0.220 56.508 56.287 0.002 0.000 0.988 44 K CB 0.439 32.939 32.500 0.000 0.000 0.880 44 K HN 0.459 nan 8.250 nan 0.000 0.513 45 R N 0.930 121.431 120.500 0.000 0.000 2.574 45 R HA 0.427 4.766 4.340 -0.001 0.000 0.288 45 R C -1.440 174.854 176.300 -0.010 0.000 1.004 45 R CA -0.557 55.545 56.100 0.003 0.000 0.895 45 R CB 1.657 31.956 30.300 -0.001 0.000 1.191 45 R HN 0.078 nan 8.270 nan 0.000 0.444 46 I N 1.399 121.966 120.570 -0.004 0.000 2.498 46 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 46 I C 0.619 176.705 176.117 -0.051 0.000 1.032 46 I CA -0.653 60.615 61.300 -0.053 0.000 1.073 46 I CB 2.186 40.155 38.000 -0.052 0.000 1.251 46 I HN 0.512 nan 8.210 nan 0.000 0.426 47 S N 3.691 119.334 115.700 -0.095 0.000 2.592 47 S HA 0.291 4.760 4.470 -0.001 0.000 0.271 47 S C 1.331 175.880 174.600 -0.085 0.000 1.326 47 S CA 0.097 58.260 58.200 -0.061 0.000 1.024 47 S CB 1.538 64.703 63.200 -0.058 0.000 0.921 47 S HN 0.844 nan 8.310 nan 0.000 0.527 48 G N 1.703 110.514 108.800 0.018 0.000 2.448 48 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.219 48 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.219 48 G C 1.148 176.083 174.900 0.057 0.000 1.127 48 G CA 0.534 45.700 45.100 0.110 0.000 0.766 48 G HN 0.720 nan 8.290 nan 0.000 0.552 49 L N 0.672 121.883 121.223 -0.020 0.000 2.478 49 L HA 0.095 4.435 4.340 -0.001 0.000 0.223 49 L C 2.388 179.198 176.870 -0.101 0.000 1.140 49 L CA -0.256 54.568 54.840 -0.026 0.000 0.842 49 L CB -0.172 41.874 42.059 -0.022 0.000 0.953 49 L HN 0.108 nan 8.230 nan 0.000 0.452 50 I N -0.586 119.834 120.570 -0.251 0.000 2.286 50 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 50 I C 2.450 178.354 176.117 -0.355 0.000 1.115 50 I CA 1.749 62.840 61.300 -0.348 0.000 1.392 50 I CB -0.858 36.837 38.000 -0.507 0.000 1.065 50 I HN 0.241 nan 8.210 nan 0.000 0.418 51 Y N 1.181 121.479 120.300 -0.004 0.000 2.145 51 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 51 Y C 2.652 178.551 175.900 -0.002 0.000 1.145 51 Y CA 1.013 59.110 58.100 -0.004 0.000 1.148 51 Y CB -0.696 37.761 38.460 -0.003 0.000 0.981 51 Y HN 0.140 nan 8.280 nan 0.000 0.507 52 E N 0.147 120.412 120.200 0.108 0.000 2.107 52 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 52 E C 2.098 178.715 176.600 0.027 0.000 0.982 52 E CA 0.991 57.430 56.400 0.065 0.000 0.809 52 E CB -0.115 29.617 29.700 0.054 0.000 0.756 52 E HN 0.463 nan 8.360 nan 0.000 0.459 53 E N 0.328 120.526 120.200 -0.003 0.000 2.051 53 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 53 E C 1.962 178.556 176.600 -0.010 0.000 0.991 53 E CA 1.850 58.240 56.400 -0.015 0.000 0.799 53 E CB -0.238 29.437 29.700 -0.041 0.000 0.748 53 E HN 0.087 nan 8.360 nan 0.000 0.449 54 T N 0.194 114.736 114.554 -0.020 0.000 2.652 54 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 54 T C 1.888 176.597 174.700 0.015 0.000 1.039 54 T CA 1.542 63.636 62.100 -0.010 0.000 1.153 54 T CB -0.285 68.576 68.868 -0.012 0.000 0.863 54 T HN 0.152 nan 8.240 nan 0.000 0.428 55 R N 0.229 120.750 120.500 0.034 0.000 2.103 55 R HA -0.111 4.228 4.340 -0.001 0.000 0.242 55 R C 2.813 179.134 176.300 0.035 0.000 1.142 55 R CA 1.532 57.656 56.100 0.040 0.000 0.960 55 R CB -0.744 29.585 30.300 0.049 0.000 0.858 55 R HN 0.486 nan 8.270 nan 0.000 0.439 56 G N -0.330 108.488 108.800 0.030 0.000 2.422 56 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 56 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 56 G C 1.399 176.322 174.900 0.038 0.000 1.146 56 G CA 0.674 45.792 45.100 0.030 0.000 0.769 56 G HN 0.171 nan 8.290 nan 0.000 0.547 57 V N 0.674 120.608 119.914 0.034 0.000 2.358 57 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 57 V C 2.655 178.798 176.094 0.082 0.000 1.047 57 V CA 1.556 63.885 62.300 0.047 0.000 1.035 57 V CB -0.316 31.519 31.823 0.020 0.000 0.658 57 V HN 0.370 nan 8.190 nan 0.000 0.452 58 L N 0.507 121.765 121.223 0.059 0.000 2.046 58 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 58 L C 2.364 179.315 176.870 0.136 0.000 1.077 58 L CA 2.190 57.079 54.840 0.081 0.000 0.747 58 L CB -0.831 41.251 42.059 0.038 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.432 59 K N -1.057 119.397 120.400 0.090 0.000 2.026 59 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 59 K C 1.945 178.592 176.600 0.078 0.000 1.048 59 K CA 1.768 58.100 56.287 0.075 0.000 0.929 59 K CB -0.160 32.368 32.500 0.047 0.000 0.713 59 K HN 0.273 nan 8.250 nan 0.000 0.439 60 V N 1.257 121.219 119.914 0.079 0.000 2.287 60 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 60 V C 2.068 178.208 176.094 0.077 0.000 1.053 60 V CA 2.067 64.405 62.300 0.062 0.000 1.027 60 V CB -0.587 31.272 31.823 0.060 0.000 0.646 60 V HN 0.359 nan 8.190 nan 0.000 0.447 61 F N 0.248 120.197 119.950 -0.001 0.000 2.069 61 F HA -0.227 4.300 4.527 -0.001 0.000 0.298 61 F C 2.087 177.886 175.800 -0.002 0.000 1.113 61 F CA 1.898 59.897 58.000 -0.002 0.000 1.214 61 F CB -0.266 38.732 39.000 -0.004 0.000 0.978 61 F HN 0.028 nan 8.300 nan 0.000 0.474 62 L N -0.003 121.312 121.223 0.154 0.000 2.046 62 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 62 L C 2.395 179.231 176.870 -0.057 0.000 1.077 62 L CA 1.695 56.560 54.840 0.042 0.000 0.747 62 L CB -0.779 41.348 42.059 0.112 0.000 0.896 62 L HN 0.188 nan 8.230 nan 0.000 0.432 63 E N -0.021 120.160 120.200 -0.031 0.000 2.058 63 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 63 E C 1.968 178.518 176.600 -0.083 0.000 0.997 63 E CA 1.329 57.704 56.400 -0.042 0.000 0.801 63 E CB -0.075 29.613 29.700 -0.021 0.000 0.746 63 E HN 0.449 nan 8.360 nan 0.000 0.450 64 N N 0.175 118.798 118.700 -0.128 0.000 2.120 64 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 64 N C 1.904 177.303 175.510 -0.184 0.000 1.024 64 N CA 1.021 53.979 53.050 -0.153 0.000 0.852 64 N CB -0.344 38.036 38.487 -0.178 0.000 1.003 64 N HN 0.027 nan 8.380 nan 0.000 0.424 65 V N 1.452 121.194 119.914 -0.287 0.000 2.323 65 V HA -0.071 4.049 4.120 -0.001 0.000 0.244 65 V C 2.270 178.302 176.094 -0.103 0.000 1.041 65 V CA 0.959 63.120 62.300 -0.232 0.000 1.025 65 V CB -0.360 31.248 31.823 -0.359 0.000 0.656 65 V HN 0.181 nan 8.190 nan 0.000 0.451 66 I N -0.118 120.400 120.570 -0.087 0.000 2.286 66 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 66 I C 2.751 178.855 176.117 -0.022 0.000 1.115 66 I CA 1.619 62.898 61.300 -0.035 0.000 1.392 66 I CB -0.431 37.555 38.000 -0.023 0.000 1.065 66 I HN 0.229 nan 8.210 nan 0.000 0.418 67 R N 1.042 121.518 120.500 -0.040 0.000 2.096 67 R HA -0.233 4.107 4.340 -0.001 0.000 0.240 67 R C 1.841 178.119 176.300 -0.036 0.000 1.139 67 R CA 2.321 58.399 56.100 -0.037 0.000 0.952 67 R CB -0.208 30.063 30.300 -0.048 0.000 0.854 67 R HN 0.293 nan 8.270 nan 0.000 0.436 68 D N -0.048 120.330 120.400 -0.037 0.000 2.117 68 D HA -0.089 4.550 4.640 -0.001 0.000 0.198 68 D C 1.736 178.080 176.300 0.074 0.000 0.982 68 D CA 1.442 55.420 54.000 -0.037 0.000 0.828 68 D CB -0.297 40.504 40.800 0.001 0.000 0.967 68 D HN 0.394 nan 8.370 nan 0.000 0.464 69 A N 0.552 123.451 122.820 0.131 0.000 1.877 69 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 69 A C 2.495 180.172 177.584 0.156 0.000 1.186 69 A CA 1.348 53.506 52.037 0.201 0.000 0.620 69 A CB -0.819 18.234 19.000 0.089 0.000 0.822 69 A HN 0.150 nan 8.150 nan 0.000 0.443 70 V N -0.270 119.686 119.914 0.071 0.000 2.407 70 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 70 V C 2.688 178.811 176.094 0.048 0.000 1.055 70 V CA 2.393 64.725 62.300 0.054 0.000 1.049 70 V CB -1.206 30.631 31.823 0.023 0.000 0.662 70 V HN 0.607 nan 8.190 nan 0.000 0.455 71 T N -1.016 113.536 114.554 -0.002 0.000 2.833 71 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 71 T C 1.732 176.412 174.700 -0.033 0.000 1.054 71 T CA 1.632 63.695 62.100 -0.061 0.000 1.135 71 T CB -0.314 68.450 68.868 -0.174 0.000 0.869 71 T HN 0.489 nan 8.240 nan 0.000 0.466 72 Y N 1.513 121.849 120.300 0.059 0.000 2.263 72 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 72 Y C 2.917 178.887 175.900 0.117 0.000 1.130 72 Y CA 0.705 58.860 58.100 0.092 0.000 1.179 72 Y CB -0.968 37.562 38.460 0.116 0.000 0.998 72 Y HN 0.157 nan 8.280 nan 0.000 0.532 73 T N -0.148 114.546 114.554 0.234 0.000 2.674 73 T HA -0.191 4.159 4.350 -0.001 0.000 0.265 73 T C 1.689 176.461 174.700 0.120 0.000 1.039 73 T CA 1.784 63.975 62.100 0.152 0.000 1.150 73 T CB -0.242 68.686 68.868 0.100 0.000 0.864 73 T HN 0.405 nan 8.240 nan 0.000 0.427 74 E N 0.044 120.304 120.200 0.099 0.000 2.077 74 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 74 E C 2.139 178.788 176.600 0.081 0.000 0.989 74 E CA 1.261 57.702 56.400 0.068 0.000 0.800 74 E CB -0.259 29.469 29.700 0.047 0.000 0.746 74 E HN 0.598 nan 8.360 nan 0.000 0.452 75 H N 0.623 119.714 119.070 0.035 0.000 2.352 75 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 75 H C 1.602 176.960 175.328 0.049 0.000 1.097 75 H CA 1.740 57.809 56.048 0.034 0.000 1.311 75 H CB -0.004 29.782 29.762 0.040 0.000 1.377 75 H HN 0.126 nan 8.280 nan 0.000 0.504 76 A N 0.161 123.056 122.820 0.126 0.000 2.276 76 A HA 0.097 4.416 4.320 -0.001 0.000 0.212 76 A C 0.509 178.097 177.584 0.006 0.000 1.230 76 A CA 0.359 52.431 52.037 0.060 0.000 0.844 76 A CB -0.376 18.703 19.000 0.132 0.000 0.860 76 A HN 0.551 nan 8.150 nan 0.000 0.486 77 K N -0.654 119.739 120.400 -0.012 0.000 3.150 77 K HA -0.182 4.137 4.320 -0.001 0.000 0.267 77 K C -0.136 176.470 176.600 0.010 0.000 1.028 77 K CA 0.808 57.088 56.287 -0.013 0.000 0.753 77 K CB -1.131 31.348 32.500 -0.036 0.000 1.288 77 K HN 0.662 nan 8.250 nan 0.000 0.473 78 R N -0.071 120.446 120.500 0.028 0.000 2.923 78 R HA 0.397 4.737 4.340 -0.001 0.000 0.252 78 R C 0.667 176.984 176.300 0.028 0.000 1.130 78 R CA -0.891 55.227 56.100 0.031 0.000 1.043 78 R CB 0.913 31.239 30.300 0.044 0.000 1.205 78 R HN 0.024 nan 8.270 nan 0.000 0.495 79 K N -0.045 120.370 120.400 0.025 0.000 2.477 79 K HA 0.189 4.508 4.320 -0.001 0.000 0.208 79 K C -0.682 175.931 176.600 0.022 0.000 1.117 79 K CA 0.199 56.498 56.287 0.021 0.000 1.039 79 K CB 1.657 34.166 32.500 0.015 0.000 0.937 79 K HN 0.408 nan 8.250 nan 0.000 0.570 80 T N 1.499 116.069 114.554 0.027 0.000 2.815 80 T HA 0.235 4.584 4.350 -0.001 0.000 0.289 80 T C -0.218 174.501 174.700 0.031 0.000 1.000 80 T CA -0.482 61.633 62.100 0.025 0.000 0.958 80 T CB 2.221 71.102 68.868 0.022 0.000 0.944 80 T HN -0.235 nan 8.240 nan 0.000 0.442 81 V N 5.316 125.247 119.914 0.027 0.000 2.446 81 V HA 0.231 4.351 4.120 -0.001 0.000 0.276 81 V C 1.287 177.390 176.094 0.016 0.000 1.030 81 V CA -0.248 62.070 62.300 0.029 0.000 1.033 81 V CB 0.078 31.913 31.823 0.021 0.000 0.993 81 V HN 1.082 nan 8.190 nan 0.000 0.477 82 T N 2.699 117.263 114.554 0.016 0.000 2.862 82 T HA 0.585 4.934 4.350 -0.001 0.000 0.276 82 T C 1.306 175.983 174.700 -0.039 0.000 0.974 82 T CA -0.080 62.017 62.100 -0.004 0.000 0.966 82 T CB 1.716 70.584 68.868 -0.000 0.000 1.072 82 T HN 0.615 nan 8.240 nan 0.000 0.538 83 A N 0.780 123.575 122.820 -0.040 0.000 1.930 83 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 83 A C 2.368 179.868 177.584 -0.141 0.000 1.175 83 A CA 1.105 53.103 52.037 -0.066 0.000 0.627 83 A CB -0.877 18.142 19.000 0.032 0.000 0.815 83 A HN 0.755 nan 8.150 nan 0.000 0.443 84 M N 0.236 119.727 119.600 -0.181 0.000 2.159 84 M HA -0.129 4.351 4.480 -0.001 0.000 0.263 84 M C 1.339 177.311 176.300 -0.547 0.000 1.063 84 M CA 1.318 56.357 55.300 -0.435 0.000 1.110 84 M CB -1.465 30.925 32.600 -0.350 0.000 1.374 84 M HN 0.353 nan 8.290 nan 0.000 0.411 85 D N -0.063 120.211 120.400 -0.209 0.000 2.117 85 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 85 D C 2.254 178.513 176.300 -0.068 0.000 0.987 85 D CA 1.062 55.020 54.000 -0.070 0.000 0.829 85 D CB -0.157 40.681 40.800 0.064 0.000 0.961 85 D HN 0.173 nan 8.370 nan 0.000 0.460 86 V N 0.558 120.414 119.914 -0.097 0.000 2.379 86 V HA -0.163 3.957 4.120 -0.001 0.000 0.245 86 V C 2.636 178.672 176.094 -0.096 0.000 1.044 86 V CA 0.816 63.071 62.300 -0.075 0.000 1.036 86 V CB -0.287 31.471 31.823 -0.109 0.000 0.664 86 V HN 0.046 nan 8.190 nan 0.000 0.453 87 V N -0.878 118.926 119.914 -0.184 0.000 2.343 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 87 V C 2.277 178.296 176.094 -0.125 0.000 1.051 87 V CA 2.010 64.211 62.300 -0.166 0.000 1.036 87 V CB -0.741 30.936 31.823 -0.243 0.000 0.654 87 V HN 0.522 nan 8.190 nan 0.000 0.451 88 Y N 0.472 120.687 120.300 -0.141 0.000 2.242 88 Y HA -0.025 4.524 4.550 -0.001 0.000 0.291 88 Y C 2.480 178.352 175.900 -0.047 0.000 1.137 88 Y CA 0.606 58.564 58.100 -0.236 0.000 1.181 88 Y CB -1.232 36.782 38.460 -0.744 0.000 0.989 88 Y HN 0.202 nan 8.280 nan 0.000 0.527 89 A N -0.123 122.805 122.820 0.180 0.000 1.898 89 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 89 A C 2.289 179.930 177.584 0.095 0.000 1.181 89 A CA 1.283 53.455 52.037 0.224 0.000 0.620 89 A CB -1.026 18.078 19.000 0.173 0.000 0.819 89 A HN 0.432 nan 8.150 nan 0.000 0.442 90 L N -0.682 120.571 121.223 0.050 0.000 2.056 90 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 90 L C 2.585 179.493 176.870 0.063 0.000 1.078 90 L CA 1.885 56.748 54.840 0.037 0.000 0.749 90 L CB -0.364 41.721 42.059 0.043 0.000 0.901 90 L HN 0.477 nan 8.230 nan 0.000 0.433 91 K N 1.137 121.590 120.400 0.088 0.000 2.009 91 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 91 K C 2.211 178.865 176.600 0.090 0.000 1.049 91 K CA 1.790 58.137 56.287 0.099 0.000 0.929 91 K CB -0.086 32.495 32.500 0.135 0.000 0.714 91 K HN 0.278 nan 8.250 nan 0.000 0.440 92 R N 0.021 120.589 120.500 0.113 0.000 2.285 92 R HA -0.045 4.295 4.340 -0.001 0.000 0.213 92 R C 1.235 177.566 176.300 0.052 0.000 1.068 92 R CA 1.011 57.166 56.100 0.090 0.000 1.004 92 R CB -0.077 30.296 30.300 0.122 0.000 0.873 92 R HN 0.259 nan 8.270 nan 0.000 0.467 93 Q N 0.602 120.425 119.800 0.040 0.000 2.320 93 Q HA 0.130 4.470 4.340 -0.001 0.000 0.201 93 Q C 0.571 176.587 176.000 0.028 0.000 0.910 93 Q CA 0.625 56.434 55.803 0.010 0.000 0.946 93 Q CB 1.231 29.947 28.738 -0.037 0.000 1.062 93 Q HN 0.684 nan 8.270 nan 0.000 0.503 94 G N 2.294 111.118 108.800 0.040 0.000 2.198 94 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 94 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 94 G C 0.351 175.279 174.900 0.046 0.000 1.025 94 G CA 0.072 45.195 45.100 0.040 0.000 0.769 94 G HN 0.129 nan 8.290 nan 0.000 0.507 95 R N 0.560 121.094 120.500 0.057 0.000 2.865 95 R HA 0.242 4.581 4.340 -0.001 0.000 0.370 95 R C 0.733 177.066 176.300 0.054 0.000 1.168 95 R CA -0.121 56.024 56.100 0.074 0.000 1.058 95 R CB -0.623 29.761 30.300 0.140 0.000 1.419 95 R HN 0.311 nan 8.270 nan 0.000 0.580 96 T N 1.861 116.435 114.554 0.034 0.000 2.830 96 T HA -0.069 4.281 4.350 -0.001 0.000 0.282 96 T C 0.187 174.885 174.700 -0.004 0.000 1.024 96 T CA 0.733 62.853 62.100 0.033 0.000 1.144 96 T CB 0.215 69.094 68.868 0.018 0.000 1.035 96 T HN 0.139 nan 8.240 nan 0.000 0.507 97 L N 4.901 126.173 121.223 0.080 0.000 2.385 97 L HA 0.563 4.902 4.340 -0.001 0.000 0.273 97 L C -1.472 175.589 176.870 0.318 0.000 0.990 97 L CA -0.792 54.121 54.840 0.121 0.000 0.821 97 L CB 1.195 43.337 42.059 0.138 0.000 1.279 97 L HN 0.441 nan 8.230 nan 0.000 0.412 98 Y N 3.576 123.943 120.300 0.112 0.000 2.352 98 Y HA 0.650 5.200 4.550 -0.000 0.000 0.326 98 Y C 1.246 177.186 175.900 0.067 0.000 1.166 98 Y CA -0.973 57.172 58.100 0.075 0.000 1.182 98 Y CB 1.848 40.328 38.460 0.033 0.000 1.216 98 Y HN 0.771 nan 8.280 nan 0.000 0.474 99 G N 1.126 109.987 108.800 0.102 0.000 2.192 99 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.193 99 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.193 99 G C 0.004 174.570 174.900 -0.557 0.000 0.999 99 G CA -0.276 44.687 45.100 -0.228 0.000 0.659 99 G HN 0.475 nan 8.290 nan 0.000 0.503 100 F N 1.379 121.333 119.950 0.006 0.000 2.791 100 F HA 0.548 5.074 4.527 -0.000 0.000 0.316 100 F C 1.275 177.042 175.800 -0.055 0.000 1.134 100 F CA 0.432 58.418 58.000 -0.024 0.000 1.222 100 F CB 1.242 40.227 39.000 -0.025 0.000 1.034 100 F HN 0.910 nan 8.300 nan 0.000 0.516 101 G N -0.294 108.527 108.800 0.034 0.000 2.541 101 G HA2 0.422 4.382 3.960 -0.001 0.000 0.686 101 G HA3 0.422 4.382 3.960 -0.001 0.000 0.686 101 G C -0.046 174.838 174.900 -0.027 0.000 1.286 101 G CA -0.354 44.739 45.100 -0.011 0.000 0.894 101 G HN 1.121 nan 8.290 nan 0.000 0.575 102 G N 0.000 108.780 108.800 -0.034 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925