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 2gd5_1_A DATA FIRST_RESID 12 DATA SEQUENCE PKELVNEWSL KIRKEXRVVD RQIRDIQREE EKVKRSVKDA AKKGQKDVCI DATA SEQUENCE VLAKEXIRSR KAVSKLYASK AHXNSVLXGX KNQLAVLRVA GSLQKSTEVX DATA SEQUENCE KAXQSLVKIP EIQATXRELS KEXXKAGIIE XXXXXXXXXX XXXXXXXXXA DATA SEQUENCE EXEIDRILFE I 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.259 177.300 -0.069 0.000 1.155 12 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 12 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 13 K N 0.121 120.477 120.400 -0.072 0.000 3.010 13 K HA 0.343 4.663 4.320 0.000 0.000 0.211 13 K C 0.213 176.736 176.600 -0.128 0.000 1.146 13 K CA -0.013 56.220 56.287 -0.090 0.000 1.070 13 K CB 0.911 33.383 32.500 -0.046 0.000 0.908 13 K HN 0.263 nan 8.250 nan 0.000 0.463 14 E N 0.971 121.073 120.200 -0.162 0.000 2.499 14 E HA 0.118 4.468 4.350 0.000 0.000 0.199 14 E C 0.918 177.325 176.600 -0.321 0.000 1.016 14 E CA -0.003 56.286 56.400 -0.186 0.000 0.933 14 E CB 0.268 29.890 29.700 -0.130 0.000 1.050 14 E HN 0.362 nan 8.360 nan 0.000 0.462 15 L N -0.092 120.841 121.223 -0.483 0.000 2.021 15 L HA -0.257 4.083 4.340 0.000 0.000 0.215 15 L C 2.318 178.475 176.870 -1.189 0.000 1.074 15 L CA 1.088 55.336 54.840 -0.988 0.000 0.760 15 L CB -1.038 40.251 42.059 -1.284 0.000 0.889 15 L HN 0.099 nan 8.230 nan 0.000 0.433 16 V N 0.432 119.935 119.914 -0.685 0.000 2.231 16 V HA -0.366 3.754 4.120 0.000 0.000 0.250 16 V C 2.363 178.370 176.094 -0.145 0.000 1.058 16 V CA 2.358 64.524 62.300 -0.223 0.000 1.022 16 V CB -0.751 31.039 31.823 -0.056 0.000 0.640 16 V HN 0.530 nan 8.190 nan 0.000 0.445 17 N N -0.468 118.139 118.700 -0.155 0.000 2.205 17 N HA -0.217 4.523 4.740 0.000 0.000 0.186 17 N C 1.914 177.373 175.510 -0.085 0.000 1.015 17 N CA 1.751 54.749 53.050 -0.086 0.000 0.862 17 N CB -0.240 38.201 38.487 -0.077 0.000 0.986 17 N HN 0.730 nan 8.380 nan 0.000 0.429 18 E N -0.039 120.051 120.200 -0.184 0.000 2.028 18 E HA -0.146 4.204 4.350 0.000 0.000 0.191 18 E C 1.497 178.111 176.600 0.023 0.000 0.988 18 E CA 0.855 57.177 56.400 -0.129 0.000 0.799 18 E CB -0.054 29.508 29.700 -0.230 0.000 0.755 18 E HN 0.307 nan 8.360 nan 0.000 0.447 19 W N 0.982 122.284 121.300 0.004 0.000 2.363 19 W HA -0.056 4.604 4.660 0.000 0.000 0.296 19 W C 2.496 179.019 176.519 0.006 0.000 1.212 19 W CA 0.800 58.148 57.345 0.005 0.000 1.260 19 W CB -1.197 28.266 29.460 0.005 0.000 1.131 19 W HN 0.128 nan 8.180 nan 0.000 0.530 20 S N 1.080 116.905 115.700 0.209 0.000 2.353 20 S HA -0.184 4.287 4.470 0.000 0.000 0.222 20 S C 2.024 176.682 174.600 0.096 0.000 1.035 20 S CA 1.556 59.833 58.200 0.127 0.000 1.025 20 S CB -0.818 62.428 63.200 0.077 0.000 0.902 20 S HN 0.165 nan 8.310 nan 0.000 0.440 21 L N 1.011 122.279 121.223 0.075 0.000 2.042 21 L HA -0.187 4.153 4.340 0.000 0.000 0.210 21 L C 2.496 179.406 176.870 0.066 0.000 1.076 21 L CA 1.357 56.230 54.840 0.055 0.000 0.749 21 L CB -0.439 41.640 42.059 0.034 0.000 0.893 21 L HN 0.260 nan 8.230 nan 0.000 0.432 22 K N -0.267 120.191 120.400 0.097 0.000 1.984 22 K HA -0.141 4.179 4.320 0.000 0.000 0.209 22 K C 2.103 178.745 176.600 0.071 0.000 1.046 22 K CA 1.059 57.400 56.287 0.090 0.000 0.934 22 K CB -0.130 32.447 32.500 0.128 0.000 0.717 22 K HN 0.066 nan 8.250 nan 0.000 0.438 23 I N 1.417 122.038 120.570 0.084 0.000 2.113 23 I HA -0.311 3.859 4.170 0.000 0.000 0.242 23 I C 2.415 178.561 176.117 0.048 0.000 1.064 23 I CA 1.560 62.897 61.300 0.060 0.000 1.320 23 I CB -0.862 37.179 38.000 0.068 0.000 1.028 23 I HN 0.154 nan 8.210 nan 0.000 0.406 24 R N 1.083 121.614 120.500 0.051 0.000 2.127 24 R HA -0.191 4.150 4.340 0.000 0.000 0.238 24 R C 2.265 178.584 176.300 0.031 0.000 1.134 24 R CA 1.564 57.687 56.100 0.039 0.000 0.975 24 R CB -0.342 29.981 30.300 0.038 0.000 0.865 24 R HN 0.322 nan 8.270 nan 0.000 0.447 25 K N 0.156 120.576 120.400 0.033 0.000 2.001 25 K HA -0.093 4.227 4.320 0.000 0.000 0.208 25 K C 0.202 176.813 176.600 0.019 0.000 1.048 25 K CA 0.985 57.288 56.287 0.025 0.000 0.932 25 K CB -0.049 32.468 32.500 0.028 0.000 0.715 25 K HN 0.121 nan 8.250 nan 0.000 0.437 29 V N 1.293 121.202 119.914 -0.009 0.000 2.261 29 V HA -0.231 3.889 4.120 0.000 0.000 0.246 29 V C 2.224 178.300 176.094 -0.030 0.000 1.047 29 V CA 2.256 64.547 62.300 -0.015 0.000 1.015 29 V CB -0.341 31.475 31.823 -0.010 0.000 0.642 29 V HN 0.096 nan 8.190 nan 0.000 0.446 30 V N 0.226 120.119 119.914 -0.036 0.000 2.278 30 V HA -0.343 3.777 4.120 0.000 0.000 0.251 30 V C 2.366 178.401 176.094 -0.097 0.000 1.062 30 V CA 2.434 64.694 62.300 -0.066 0.000 1.038 30 V CB -0.719 31.068 31.823 -0.061 0.000 0.646 30 V HN 0.608 nan 8.190 nan 0.000 0.447 31 D N -0.607 119.749 120.400 -0.073 0.000 2.106 31 D HA -0.220 4.420 4.640 0.000 0.000 0.191 31 D C 2.314 178.576 176.300 -0.063 0.000 0.997 31 D CA 1.683 55.640 54.000 -0.072 0.000 0.834 31 D CB -0.360 40.422 40.800 -0.029 0.000 0.956 31 D HN 0.325 nan 8.370 nan 0.000 0.448 32 R N 0.884 121.359 120.500 -0.041 0.000 2.094 32 R HA -0.191 4.149 4.340 0.000 0.000 0.239 32 R C 2.203 178.478 176.300 -0.043 0.000 1.137 32 R CA 1.593 57.674 56.100 -0.033 0.000 0.943 32 R CB -0.235 30.052 30.300 -0.021 0.000 0.850 32 R HN 0.313 nan 8.270 nan 0.000 0.433 33 Q N 0.097 119.867 119.800 -0.051 0.000 2.045 33 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 33 Q C 2.310 178.268 176.000 -0.070 0.000 0.991 33 Q CA 2.127 57.898 55.803 -0.054 0.000 0.851 33 Q CB -0.241 28.463 28.738 -0.056 0.000 0.911 33 Q HN 0.445 nan 8.270 nan 0.000 0.418 34 I N 0.116 120.619 120.570 -0.112 0.000 2.286 34 I HA -0.255 3.915 4.170 0.000 0.000 0.248 34 I C 2.603 178.676 176.117 -0.074 0.000 1.115 34 I CA 0.899 62.117 61.300 -0.137 0.000 1.392 34 I CB -0.205 37.620 38.000 -0.293 0.000 1.065 34 I HN 0.150 nan 8.210 nan 0.000 0.418 35 R N 0.709 121.175 120.500 -0.055 0.000 2.115 35 R HA -0.170 4.170 4.340 0.000 0.000 0.230 35 R C 1.750 178.040 176.300 -0.017 0.000 1.111 35 R CA 1.542 57.627 56.100 -0.024 0.000 0.976 35 R CB -0.061 30.229 30.300 -0.016 0.000 0.870 35 R HN 0.346 nan 8.270 nan 0.000 0.445 36 D N 0.396 120.783 120.400 -0.022 0.000 2.091 36 D HA -0.132 4.508 4.640 0.000 0.000 0.199 36 D C 1.953 178.246 176.300 -0.012 0.000 0.980 36 D CA 1.160 55.151 54.000 -0.015 0.000 0.831 36 D CB -0.204 40.587 40.800 -0.016 0.000 0.987 36 D HN 0.251 nan 8.370 nan 0.000 0.460 37 I N 1.308 121.868 120.570 -0.018 0.000 2.151 37 I HA -0.288 3.883 4.170 0.000 0.000 0.243 37 I C 2.450 178.565 176.117 -0.002 0.000 1.080 37 I CA 1.130 62.424 61.300 -0.011 0.000 1.339 37 I CB -0.418 37.573 38.000 -0.015 0.000 1.039 37 I HN 0.024 nan 8.210 nan 0.000 0.409 38 Q N 0.391 120.191 119.800 -0.000 0.000 2.181 38 Q HA -0.236 4.104 4.340 0.000 0.000 0.205 38 Q C 2.288 178.294 176.000 0.009 0.000 0.980 38 Q CA 1.387 57.197 55.803 0.011 0.000 0.862 38 Q CB -0.408 28.342 28.738 0.020 0.000 0.905 38 Q HN 0.517 nan 8.270 nan 0.000 0.429 39 R N 0.519 121.021 120.500 0.004 0.000 2.148 39 R HA -0.144 4.197 4.340 0.000 0.000 0.223 39 R C 1.979 178.281 176.300 0.003 0.000 1.088 39 R CA 1.050 57.152 56.100 0.004 0.000 0.985 39 R CB 0.176 30.477 30.300 0.001 0.000 0.880 39 R HN 0.057 nan 8.270 nan 0.000 0.451 40 E N 1.027 121.229 120.200 0.002 0.000 2.072 40 E HA -0.157 4.193 4.350 0.000 0.000 0.190 40 E C 1.406 178.009 176.600 0.004 0.000 0.982 40 E CA 1.559 57.961 56.400 0.002 0.000 0.803 40 E CB 0.046 29.746 29.700 0.000 0.000 0.755 40 E HN 0.344 nan 8.360 nan 0.000 0.453 41 E N 0.365 120.569 120.200 0.006 0.000 2.110 41 E HA -0.215 4.136 4.350 0.000 0.000 0.193 41 E C 1.987 178.592 176.600 0.008 0.000 0.988 41 E CA 1.110 57.515 56.400 0.008 0.000 0.804 41 E CB -0.142 29.565 29.700 0.012 0.000 0.745 41 E HN 0.421 nan 8.360 nan 0.000 0.458 42 E N 1.119 121.323 120.200 0.008 0.000 2.068 42 E HA -0.264 4.086 4.350 0.000 0.000 0.207 42 E C 2.031 178.635 176.600 0.006 0.000 1.032 42 E CA 1.790 58.194 56.400 0.007 0.000 0.839 42 E CB -0.078 29.626 29.700 0.007 0.000 0.758 42 E HN 0.198 nan 8.360 nan 0.000 0.457 43 K N 0.323 120.725 120.400 0.005 0.000 2.001 43 K HA -0.093 4.228 4.320 0.000 0.000 0.208 43 K C 2.301 178.903 176.600 0.004 0.000 1.048 43 K CA 1.353 57.642 56.287 0.004 0.000 0.932 43 K CB -0.272 32.230 32.500 0.003 0.000 0.715 43 K HN -0.021 nan 8.250 nan 0.000 0.437 44 V N 2.629 122.545 119.914 0.004 0.000 2.324 44 V HA -0.324 3.796 4.120 0.000 0.000 0.250 44 V C 2.474 178.571 176.094 0.004 0.000 1.060 44 V CA 2.111 64.413 62.300 0.004 0.000 1.042 44 V CB -0.625 31.201 31.823 0.004 0.000 0.650 44 V HN 0.397 nan 8.190 nan 0.000 0.450 45 K N 0.275 120.678 120.400 0.005 0.000 2.103 45 K HA -0.235 4.085 4.320 0.000 0.000 0.207 45 K C 2.314 178.916 176.600 0.004 0.000 1.048 45 K CA 1.754 58.044 56.287 0.005 0.000 0.930 45 K CB -0.144 32.359 32.500 0.006 0.000 0.716 45 K HN 0.446 nan 8.250 nan 0.000 0.444 46 R N 0.141 120.644 120.500 0.004 0.000 2.073 46 R HA -0.006 4.334 4.340 0.000 0.000 0.229 46 R C 2.537 178.838 176.300 0.003 0.000 1.120 46 R CA 1.460 57.562 56.100 0.003 0.000 0.967 46 R CB -0.229 30.073 30.300 0.003 0.000 0.862 46 R HN 0.139 nan 8.270 nan 0.000 0.436 47 S N 0.831 116.533 115.700 0.003 0.000 2.359 47 S HA -0.127 4.343 4.470 0.000 0.000 0.224 47 S C 2.165 176.767 174.600 0.003 0.000 1.035 47 S CA 1.450 59.651 58.200 0.002 0.000 1.018 47 S CB -0.306 62.896 63.200 0.002 0.000 0.876 47 S HN 0.065 nan 8.310 nan 0.000 0.448 48 V N 2.256 122.172 119.914 0.003 0.000 2.490 48 V HA -0.197 3.924 4.120 0.000 0.000 0.250 48 V C 2.356 178.452 176.094 0.003 0.000 1.061 48 V CA 1.529 63.831 62.300 0.003 0.000 1.064 48 V CB -0.577 31.248 31.823 0.003 0.000 0.670 48 V HN 0.441 nan 8.190 nan 0.000 0.461 49 K N -0.347 120.055 120.400 0.003 0.000 2.001 49 K HA -0.156 4.164 4.320 0.000 0.000 0.208 49 K C 1.979 178.580 176.600 0.002 0.000 1.048 49 K CA 1.607 57.895 56.287 0.002 0.000 0.932 49 K CB -0.447 32.055 32.500 0.003 0.000 0.715 49 K HN 0.495 nan 8.250 nan 0.000 0.437 50 D N 0.887 121.288 120.400 0.002 0.000 2.092 50 D HA -0.170 4.471 4.640 0.000 0.000 0.193 50 D C 1.935 178.236 176.300 0.002 0.000 0.994 50 D CA 1.457 55.458 54.000 0.002 0.000 0.828 50 D CB -0.024 40.777 40.800 0.002 0.000 0.963 50 D HN 0.173 nan 8.370 nan 0.000 0.450 51 A N 1.469 124.290 122.820 0.002 0.000 1.892 51 A HA -0.175 4.146 4.320 0.000 0.000 0.218 51 A C 2.380 179.965 177.584 0.002 0.000 1.188 51 A CA 2.619 54.657 52.037 0.002 0.000 0.631 51 A CB -0.778 18.223 19.000 0.002 0.000 0.822 51 A HN 0.284 nan 8.150 nan 0.000 0.447 52 A N -0.533 122.288 122.820 0.002 0.000 1.883 52 A HA -0.190 4.130 4.320 0.000 0.000 0.217 52 A C 2.137 179.722 177.584 0.001 0.000 1.186 52 A CA 1.886 53.924 52.037 0.002 0.000 0.624 52 A CB -0.470 18.531 19.000 0.002 0.000 0.822 52 A HN 0.539 nan 8.150 nan 0.000 0.444 53 K N -0.306 120.095 120.400 0.001 0.000 2.097 53 K HA -0.120 4.200 4.320 0.000 0.000 0.206 53 K C 1.473 178.073 176.600 0.001 0.000 1.049 53 K CA 1.601 57.888 56.287 0.001 0.000 0.933 53 K CB -0.138 32.363 32.500 0.001 0.000 0.717 53 K HN 0.432 nan 8.250 nan 0.000 0.442 54 K N -0.547 119.854 120.400 0.001 0.000 2.458 54 K HA 0.055 4.375 4.320 0.000 0.000 0.194 54 K C 0.783 177.384 176.600 0.001 0.000 1.024 54 K CA 0.458 56.745 56.287 0.001 0.000 1.108 54 K CB 0.619 33.119 32.500 0.001 0.000 0.846 54 K HN 0.322 nan 8.250 nan 0.000 0.518 55 G N 1.855 110.655 108.800 0.001 0.000 2.162 55 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 55 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 55 G C -0.205 174.696 174.900 0.001 0.000 0.976 55 G CA -0.036 45.064 45.100 0.001 0.000 0.655 55 G HN 0.433 nan 8.290 nan 0.000 0.533 56 Q N 0.426 120.227 119.800 0.001 0.000 2.641 56 Q HA 0.354 4.694 4.340 0.000 0.000 0.225 56 Q C 1.666 177.667 176.000 0.001 0.000 1.309 56 Q CA 0.055 55.859 55.803 0.001 0.000 0.935 56 Q CB 0.353 29.092 28.738 0.001 0.000 1.557 56 Q HN 0.509 nan 8.270 nan 0.000 0.563 57 K N 1.314 121.715 120.400 0.001 0.000 2.044 57 K HA -0.209 4.111 4.320 0.000 0.000 0.210 57 K C 0.873 177.473 176.600 0.001 0.000 1.049 57 K CA 1.494 57.782 56.287 0.001 0.000 0.927 57 K CB 0.129 32.630 32.500 0.001 0.000 0.713 57 K HN 0.556 nan 8.250 nan 0.000 0.443 58 D N 0.513 120.913 120.400 0.001 0.000 2.144 58 D HA -0.105 4.536 4.640 0.000 0.000 0.200 58 D C 2.020 178.321 176.300 0.001 0.000 0.978 58 D CA 0.944 54.945 54.000 0.001 0.000 0.833 58 D CB -0.008 40.793 40.800 0.001 0.000 0.961 58 D HN -0.026 nan 8.370 nan 0.000 0.470 59 V N 1.074 120.989 119.914 0.001 0.000 2.407 59 V HA -0.254 3.866 4.120 0.000 0.000 0.248 59 V C 2.737 178.832 176.094 0.002 0.000 1.055 59 V CA 1.147 63.448 62.300 0.002 0.000 1.049 59 V CB -0.499 31.325 31.823 0.001 0.000 0.662 59 V HN 0.293 nan 8.190 nan 0.000 0.455 60 C N -0.165 119.136 119.300 0.002 0.000 2.442 60 C HA -0.133 4.327 4.460 0.000 0.000 0.279 60 C C 2.570 177.562 174.990 0.002 0.000 1.237 60 C CA 1.041 60.060 59.018 0.002 0.000 1.722 60 C CB -0.888 26.853 27.740 0.002 0.000 2.056 60 C HN 0.514 nan 8.230 nan 0.000 0.469 61 I N 0.762 121.333 120.570 0.002 0.000 2.113 61 I HA -0.258 3.912 4.170 0.000 0.000 0.242 61 I C 2.393 178.511 176.117 0.002 0.000 1.064 61 I CA 1.806 63.107 61.300 0.002 0.000 1.320 61 I CB -0.724 37.278 38.000 0.002 0.000 1.028 61 I HN 0.200 nan 8.210 nan 0.000 0.406 62 V N 1.138 121.054 119.914 0.002 0.000 2.214 62 V HA -0.330 3.790 4.120 0.000 0.000 0.247 62 V C 2.402 178.498 176.094 0.003 0.000 1.051 62 V CA 2.154 64.456 62.300 0.002 0.000 1.003 62 V CB -0.854 30.970 31.823 0.002 0.000 0.635 62 V HN 0.361 nan 8.190 nan 0.000 0.447 63 L N 0.179 121.404 121.223 0.003 0.000 1.997 63 L HA -0.296 4.044 4.340 0.000 0.000 0.216 63 L C 2.836 179.708 176.870 0.004 0.000 1.074 63 L CA 1.955 56.797 54.840 0.003 0.000 0.763 63 L CB -1.105 40.956 42.059 0.003 0.000 0.890 63 L HN 0.432 nan 8.230 nan 0.000 0.434 64 A N 0.176 122.998 122.820 0.004 0.000 1.896 64 A HA -0.300 4.020 4.320 0.000 0.000 0.220 64 A C 2.321 179.908 177.584 0.005 0.000 1.206 64 A CA 2.368 54.407 52.037 0.004 0.000 0.647 64 A CB -0.576 18.427 19.000 0.004 0.000 0.828 64 A HN 0.404 nan 8.150 nan 0.000 0.455 65 K N -0.375 120.028 120.400 0.004 0.000 2.103 65 K HA -0.145 4.175 4.320 0.000 0.000 0.207 65 K C 1.224 177.827 176.600 0.005 0.000 1.048 65 K CA 1.051 57.340 56.287 0.004 0.000 0.930 65 K CB -0.191 32.311 32.500 0.004 0.000 0.716 65 K HN 0.569 nan 8.250 nan 0.000 0.444 69 R N 2.054 122.560 120.500 0.009 0.000 2.083 69 R HA -0.076 4.264 4.340 0.000 0.000 0.237 69 R C 2.074 178.380 176.300 0.010 0.000 1.137 69 R CA 2.516 58.621 56.100 0.009 0.000 0.951 69 R CB -0.196 30.107 30.300 0.006 0.000 0.851 69 R HN 0.575 nan 8.270 nan 0.000 0.434 70 S N 0.256 115.962 115.700 0.010 0.000 2.365 70 S HA -0.188 4.282 4.470 0.000 0.000 0.221 70 S C 1.839 176.450 174.600 0.019 0.000 1.037 70 S CA 1.629 59.836 58.200 0.012 0.000 1.060 70 S CB -0.272 62.935 63.200 0.012 0.000 0.974 70 S HN 0.413 nan 8.310 nan 0.000 0.427 71 R N 1.020 121.534 120.500 0.023 0.000 2.094 71 R HA -0.099 4.242 4.340 0.000 0.000 0.239 71 R C 2.461 178.784 176.300 0.038 0.000 1.137 71 R CA 1.528 57.648 56.100 0.034 0.000 0.943 71 R CB -0.319 29.999 30.300 0.030 0.000 0.850 71 R HN 0.360 nan 8.270 nan 0.000 0.433 72 K N 0.117 120.534 120.400 0.029 0.000 2.113 72 K HA -0.161 4.159 4.320 0.000 0.000 0.208 72 K C 2.159 178.777 176.600 0.030 0.000 1.047 72 K CA 1.477 57.781 56.287 0.029 0.000 0.928 72 K CB -0.185 32.328 32.500 0.021 0.000 0.716 72 K HN 0.203 nan 8.250 nan 0.000 0.446 73 A N 0.906 123.738 122.820 0.021 0.000 1.898 73 A HA -0.114 4.206 4.320 0.000 0.000 0.216 73 A C 2.367 179.956 177.584 0.009 0.000 1.181 73 A CA 1.366 53.410 52.037 0.011 0.000 0.620 73 A CB -0.559 18.442 19.000 0.002 0.000 0.819 73 A HN 0.074 nan 8.150 nan 0.000 0.442 74 V N -0.098 119.828 119.914 0.019 0.000 2.358 74 V HA -0.216 3.904 4.120 0.000 0.000 0.246 74 V C 2.860 178.998 176.094 0.074 0.000 1.047 74 V CA 2.264 64.571 62.300 0.012 0.000 1.035 74 V CB -0.842 31.015 31.823 0.057 0.000 0.658 74 V HN 0.734 nan 8.190 nan 0.000 0.452 75 S N 0.135 115.904 115.700 0.115 0.000 2.354 75 S HA -0.355 4.115 4.470 0.000 0.000 0.219 75 S C 2.179 176.852 174.600 0.122 0.000 1.035 75 S CA 2.408 60.696 58.200 0.148 0.000 1.037 75 S CB -0.475 62.778 63.200 0.088 0.000 0.956 75 S HN 0.559 nan 8.310 nan 0.000 0.428 76 K N 0.306 120.751 120.400 0.075 0.000 2.144 76 K HA -0.163 4.157 4.320 0.000 0.000 0.209 76 K C 2.172 178.806 176.600 0.058 0.000 1.047 76 K CA 1.794 58.121 56.287 0.066 0.000 0.927 76 K CB -0.405 32.121 32.500 0.042 0.000 0.716 76 K HN 0.499 nan 8.250 nan 0.000 0.454 77 L N -0.537 120.693 121.223 0.013 0.000 1.976 77 L HA -0.228 4.112 4.340 0.000 0.000 0.209 77 L C 2.317 179.168 176.870 -0.033 0.000 1.071 77 L CA 1.710 56.519 54.840 -0.052 0.000 0.746 77 L CB -0.699 41.267 42.059 -0.154 0.000 0.890 77 L HN 0.246 nan 8.230 nan 0.000 0.432 78 Y N -0.206 120.100 120.300 0.010 0.000 2.193 78 Y HA -0.344 4.206 4.550 0.000 0.000 0.285 78 Y C 2.633 178.525 175.900 -0.014 0.000 1.166 78 Y CA 0.965 59.063 58.100 -0.003 0.000 1.181 78 Y CB -0.498 37.956 38.460 -0.010 0.000 0.976 78 Y HN 0.227 nan 8.280 nan 0.000 0.520 79 A N -0.382 122.533 122.820 0.158 0.000 1.869 79 A HA -0.304 4.017 4.320 0.000 0.000 0.218 79 A C 2.430 180.071 177.584 0.096 0.000 1.203 79 A CA 2.438 54.519 52.037 0.073 0.000 0.638 79 A CB -1.368 17.714 19.000 0.137 0.000 0.831 79 A HN 0.409 nan 8.150 nan 0.000 0.450 80 S N -0.835 114.976 115.700 0.186 0.000 2.372 80 S HA -0.238 4.232 4.470 0.000 0.000 0.227 80 S C 2.059 176.729 174.600 0.117 0.000 1.044 80 S CA 1.928 60.245 58.200 0.194 0.000 1.050 80 S CB -0.322 62.934 63.200 0.093 0.000 0.901 80 S HN 0.625 nan 8.310 nan 0.000 0.447 81 K N 0.779 121.223 120.400 0.072 0.000 2.032 81 K HA -0.145 4.175 4.320 0.000 0.000 0.209 81 K C 2.256 178.887 176.600 0.052 0.000 1.048 81 K CA 1.288 57.612 56.287 0.062 0.000 0.927 81 K CB -0.376 32.175 32.500 0.084 0.000 0.712 81 K HN 0.325 nan 8.250 nan 0.000 0.441 82 A N 1.607 124.436 122.820 0.016 0.000 1.865 82 A HA -0.151 4.170 4.320 0.000 0.000 0.217 82 A C 0.920 178.460 177.584 -0.074 0.000 1.191 82 A CA 1.129 53.128 52.037 -0.064 0.000 0.623 82 A CB -0.889 18.018 19.000 -0.155 0.000 0.826 82 A HN 0.384 nan 8.150 nan 0.000 0.444 86 S N 0.844 116.563 115.700 0.032 0.000 2.359 86 S HA -0.056 4.414 4.470 0.000 0.000 0.224 86 S C 1.923 176.546 174.600 0.038 0.000 1.035 86 S CA 1.995 60.215 58.200 0.033 0.000 1.018 86 S CB -0.293 62.933 63.200 0.045 0.000 0.876 86 S HN 0.141 nan 8.310 nan 0.000 0.448 87 V N 1.784 121.724 119.914 0.044 0.000 2.343 87 V HA -0.039 4.081 4.120 0.000 0.000 0.247 87 V C 1.763 177.886 176.094 0.048 0.000 1.051 87 V CA 0.973 63.294 62.300 0.036 0.000 1.036 87 V CB -0.744 31.093 31.823 0.023 0.000 0.654 87 V HN 0.390 nan 8.190 nan 0.000 0.451 93 N N 1.090 119.813 118.700 0.038 0.000 2.104 93 N HA -0.165 4.575 4.740 0.000 0.000 0.190 93 N C 1.574 177.107 175.510 0.038 0.000 1.024 93 N CA 1.885 54.956 53.050 0.034 0.000 0.853 93 N CB 0.130 38.636 38.487 0.031 0.000 1.008 93 N HN 0.204 nan 8.380 nan 0.000 0.424 94 Q N 0.459 120.291 119.800 0.052 0.000 2.077 94 Q HA -0.149 4.192 4.340 0.000 0.000 0.206 94 Q C 2.248 178.274 176.000 0.043 0.000 0.989 94 Q CA 1.206 57.044 55.803 0.059 0.000 0.853 94 Q CB -0.716 28.078 28.738 0.094 0.000 0.907 94 Q HN 0.516 nan 8.270 nan 0.000 0.418 95 L N -0.082 121.163 121.223 0.037 0.000 2.021 95 L HA -0.283 4.057 4.340 0.000 0.000 0.215 95 L C 2.447 179.329 176.870 0.021 0.000 1.074 95 L CA 1.510 56.364 54.840 0.023 0.000 0.760 95 L CB -0.838 41.232 42.059 0.018 0.000 0.889 95 L HN 0.168 nan 8.230 nan 0.000 0.433 96 A N -0.372 122.461 122.820 0.023 0.000 1.858 96 A HA -0.156 4.164 4.320 0.000 0.000 0.216 96 A C 2.305 179.901 177.584 0.021 0.000 1.190 96 A CA 1.683 53.731 52.037 0.020 0.000 0.617 96 A CB -1.006 18.005 19.000 0.019 0.000 0.827 96 A HN 0.163 nan 8.150 nan 0.000 0.443 97 V N 0.039 119.967 119.914 0.024 0.000 2.636 97 V HA -0.264 3.857 4.120 0.000 0.000 0.258 97 V C 2.359 178.467 176.094 0.023 0.000 1.092 97 V CA 1.942 64.255 62.300 0.023 0.000 1.110 97 V CB -0.605 31.234 31.823 0.026 0.000 0.685 97 V HN 0.523 nan 8.190 nan 0.000 0.481 98 L N -1.333 119.903 121.223 0.023 0.000 2.121 98 L HA 0.014 4.354 4.340 0.000 0.000 0.200 98 L C 2.581 179.462 176.870 0.019 0.000 1.077 98 L CA 0.901 55.753 54.840 0.020 0.000 0.766 98 L CB -0.605 41.464 42.059 0.016 0.000 0.931 98 L HN 0.125 nan 8.230 nan 0.000 0.452 99 R N 0.256 120.766 120.500 0.016 0.000 2.204 99 R HA -0.169 4.171 4.340 0.000 0.000 0.253 99 R C 1.737 178.048 176.300 0.018 0.000 1.172 99 R CA 1.563 57.672 56.100 0.014 0.000 0.994 99 R CB -0.772 29.536 30.300 0.012 0.000 0.874 99 R HN 0.165 nan 8.270 nan 0.000 0.462 100 V N -0.622 119.304 119.914 0.020 0.000 2.278 100 V HA -0.032 4.088 4.120 0.000 0.000 0.231 100 V C 2.037 178.149 176.094 0.030 0.000 1.048 100 V CA 1.843 64.157 62.300 0.023 0.000 1.015 100 V CB -0.896 30.941 31.823 0.022 0.000 0.652 100 V HN 0.511 nan 8.190 nan 0.000 0.466 101 A N -0.867 121.972 122.820 0.032 0.000 1.974 101 A HA 0.492 4.812 4.320 0.000 0.000 0.219 101 A C 1.653 179.263 177.584 0.043 0.000 1.479 101 A CA 1.241 53.304 52.037 0.043 0.000 0.615 101 A CB -0.498 18.523 19.000 0.035 0.000 1.130 101 A HN 1.394 nan 8.150 nan 0.000 0.497 102 G N -1.672 107.148 108.800 0.033 0.000 2.925 102 G HA2 0.324 4.284 3.960 0.000 0.000 0.224 102 G HA3 0.324 4.284 3.960 0.000 0.000 0.224 102 G C -0.189 174.724 174.900 0.023 0.000 1.015 102 G CA 0.566 45.684 45.100 0.030 0.000 1.026 102 G HN 1.062 nan 8.290 nan 0.000 0.608 103 S N -0.967 114.744 115.700 0.017 0.000 2.661 103 S HA 0.891 5.362 4.470 0.000 0.000 0.285 103 S C -0.905 173.709 174.600 0.022 0.000 1.138 103 S CA -0.638 57.569 58.200 0.012 0.000 0.855 103 S CB 1.339 64.535 63.200 -0.007 0.000 1.136 103 S HN 0.342 nan 8.310 nan 0.000 0.484 104 L N 2.420 123.662 121.223 0.031 0.000 2.375 104 L HA 0.644 4.984 4.340 0.000 0.000 0.268 104 L C -0.257 176.631 176.870 0.029 0.000 1.058 104 L CA -0.161 54.706 54.840 0.045 0.000 0.803 104 L CB 1.377 43.482 42.059 0.077 0.000 1.212 104 L HN 0.601 nan 8.230 nan 0.000 0.451 105 Q N 1.183 121.001 119.800 0.030 0.000 2.321 105 Q HA 0.226 4.566 4.340 0.000 0.000 0.270 105 Q C -0.624 175.386 176.000 0.016 0.000 1.032 105 Q CA -0.781 55.031 55.803 0.016 0.000 0.784 105 Q CB 1.828 30.574 28.738 0.012 0.000 1.264 105 Q HN 0.516 nan 8.270 nan 0.000 0.448 106 K N 0.363 120.767 120.400 0.007 0.000 2.036 106 K HA 0.069 4.389 4.320 0.000 0.000 0.246 106 K C 0.099 176.700 176.600 0.001 0.000 1.148 106 K CA 0.097 56.385 56.287 0.001 0.000 1.200 106 K CB -0.008 32.489 32.500 -0.005 0.000 0.964 106 K HN 0.350 nan 8.250 nan 0.000 0.364 107 S N 3.144 118.846 115.700 0.004 0.000 2.516 107 S HA 0.001 4.471 4.470 0.000 0.000 0.282 107 S C 0.785 175.383 174.600 -0.003 0.000 1.286 107 S CA -0.459 57.743 58.200 0.004 0.000 1.066 107 S CB 0.939 64.145 63.200 0.011 0.000 0.884 107 S HN 0.613 nan 8.310 nan 0.000 0.491 108 T N 4.589 119.142 114.554 -0.001 0.000 2.951 108 T HA -0.024 4.326 4.350 0.000 0.000 0.268 108 T C 1.653 176.353 174.700 -0.000 0.000 1.073 108 T CA 0.861 62.960 62.100 -0.003 0.000 1.134 108 T CB -0.133 68.735 68.868 -0.000 0.000 0.884 108 T HN 0.623 nan 8.240 nan 0.000 0.479 109 E N 1.050 121.252 120.200 0.005 0.000 2.028 109 E HA -0.025 4.325 4.350 0.000 0.000 0.191 109 E C 1.626 178.231 176.600 0.009 0.000 0.988 109 E CA 0.624 57.030 56.400 0.011 0.000 0.799 109 E CB -0.762 28.947 29.700 0.015 0.000 0.755 109 E HN 0.493 nan 8.360 nan 0.000 0.447 116 S N 0.064 115.639 115.700 -0.209 0.000 2.631 116 S HA 0.174 4.644 4.470 0.000 0.000 0.217 116 S C 1.074 175.474 174.600 -0.334 0.000 0.958 116 S CA 0.276 58.278 58.200 -0.331 0.000 0.920 116 S CB 0.378 63.213 63.200 -0.609 0.000 0.776 116 S HN 0.295 nan 8.310 nan 0.000 0.517 117 L N 1.513 122.613 121.223 -0.205 0.000 2.577 117 L HA 0.349 4.689 4.340 0.000 0.000 0.225 117 L C 2.033 178.854 176.870 -0.082 0.000 1.053 117 L CA 0.649 55.414 54.840 -0.125 0.000 0.866 117 L CB -0.060 41.952 42.059 -0.079 0.000 1.132 117 L HN 0.365 nan 8.230 nan 0.000 0.486 118 V N -1.512 118.353 119.914 -0.082 0.000 3.383 118 V HA -0.105 4.015 4.120 0.000 0.000 0.272 118 V C 1.790 177.850 176.094 -0.056 0.000 1.181 118 V CA 1.465 63.728 62.300 -0.063 0.000 1.171 118 V CB -1.437 30.349 31.823 -0.062 0.000 0.800 118 V HN 0.622 nan 8.190 nan 0.000 0.515 119 K N 0.803 121.164 120.400 -0.066 0.000 2.370 119 K HA 0.312 4.633 4.320 0.000 0.000 0.194 119 K C 1.024 177.599 176.600 -0.042 0.000 1.070 119 K CA -0.192 56.062 56.287 -0.054 0.000 0.998 119 K CB 0.242 32.704 32.500 -0.063 0.000 0.911 119 K HN 0.508 nan 8.250 nan 0.000 0.533 120 I N 2.789 123.334 120.570 -0.043 0.000 2.775 120 I HA -0.007 4.163 4.170 0.000 0.000 0.290 120 I C -1.727 174.379 176.117 -0.020 0.000 1.203 120 I CA -1.648 59.638 61.300 -0.024 0.000 1.433 120 I CB 0.971 38.963 38.000 -0.014 0.000 1.354 120 I HN 0.027 nan 8.210 nan 0.000 0.579 121 P HA -0.257 nan 4.420 nan 0.000 0.207 121 P C 0.732 178.024 177.300 -0.013 0.000 0.926 121 P CA 1.997 65.090 63.100 -0.013 0.000 0.982 121 P CB -0.055 31.639 31.700 -0.010 0.000 0.686 122 E N -0.090 120.103 120.200 -0.012 0.000 1.969 122 E HA -0.216 4.135 4.350 0.000 0.000 0.222 122 E C 0.906 177.499 176.600 -0.012 0.000 0.996 122 E CA 0.662 57.056 56.400 -0.011 0.000 0.886 122 E CB -1.620 28.074 29.700 -0.011 0.000 0.810 122 E HN 0.150 nan 8.360 nan 0.000 0.545 123 I N 1.847 122.410 120.570 -0.012 0.000 2.943 123 I HA -0.137 4.033 4.170 0.000 0.000 0.296 123 I C -0.353 175.754 176.117 -0.017 0.000 1.220 123 I CA 0.640 61.933 61.300 -0.012 0.000 1.409 123 I CB 0.094 38.089 38.000 -0.010 0.000 1.374 123 I HN 0.544 nan 8.210 nan 0.000 0.545 124 Q N 5.007 124.795 119.800 -0.019 0.000 1.466 124 Q HA 0.302 4.642 4.340 0.000 0.000 0.156 124 Q C 0.955 176.940 176.000 -0.025 0.000 0.637 124 Q CA 0.249 56.036 55.803 -0.026 0.000 0.669 124 Q CB -0.790 27.932 28.738 -0.026 0.000 1.155 124 Q HN 0.502 nan 8.270 nan 0.000 0.356 125 A N 1.547 124.356 122.820 -0.018 0.000 1.854 125 A HA 0.093 4.414 4.320 0.000 0.000 0.214 125 A C 1.621 179.197 177.584 -0.014 0.000 1.192 125 A CA 1.708 53.737 52.037 -0.014 0.000 0.611 125 A CB -0.964 18.031 19.000 -0.009 0.000 0.832 125 A HN 0.534 nan 8.150 nan 0.000 0.442 129 E N 0.848 121.021 120.200 -0.045 0.000 2.107 129 E HA -0.041 4.309 4.350 0.000 0.000 0.191 129 E C 1.464 178.029 176.600 -0.059 0.000 0.982 129 E CA 1.082 57.463 56.400 -0.031 0.000 0.809 129 E CB 0.176 29.872 29.700 -0.007 0.000 0.756 129 E HN 0.348 nan 8.360 nan 0.000 0.459 130 L N 0.112 121.273 121.223 -0.103 0.000 2.072 130 L HA -0.109 4.231 4.340 0.000 0.000 0.205 130 L C 2.689 179.362 176.870 -0.327 0.000 1.079 130 L CA 0.985 55.684 54.840 -0.236 0.000 0.752 130 L CB -0.436 41.482 42.059 -0.236 0.000 0.906 130 L HN 0.131 nan 8.230 nan 0.000 0.436 131 S N -0.203 115.366 115.700 -0.219 0.000 2.392 131 S HA -0.293 4.178 4.470 0.000 0.000 0.232 131 S C 2.066 176.559 174.600 -0.178 0.000 1.041 131 S CA 1.914 59.994 58.200 -0.199 0.000 1.026 131 S CB -0.067 63.056 63.200 -0.129 0.000 0.845 131 S HN 0.317 nan 8.310 nan 0.000 0.465 132 K N 0.534 120.856 120.400 -0.129 0.000 2.005 132 K HA 0.032 4.352 4.320 0.000 0.000 0.206 132 K C 0.909 177.467 176.600 -0.070 0.000 1.044 132 K CA 0.646 56.886 56.287 -0.079 0.000 0.942 132 K CB -0.181 32.294 32.500 -0.041 0.000 0.727 132 K HN 0.458 nan 8.250 nan 0.000 0.439 137 A N 1.218 124.116 122.820 0.130 0.000 2.172 137 A HA 0.290 4.610 4.320 0.000 0.000 0.216 137 A C 1.237 178.881 177.584 0.100 0.000 1.154 137 A CA 1.439 53.573 52.037 0.162 0.000 0.701 137 A CB -0.549 18.655 19.000 0.340 0.000 0.789 137 A HN 0.866 nan 8.150 nan 0.000 0.465 138 G N -0.390 108.447 108.800 0.061 0.000 2.325 138 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 138 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 138 G C 0.394 175.310 174.900 0.026 0.000 1.108 138 G CA 0.286 45.405 45.100 0.031 0.000 0.881 138 G HN 1.461 nan 8.290 nan 0.000 0.494 139 I N -2.630 117.948 120.570 0.014 0.000 4.050 139 I HA 0.578 4.749 4.170 0.000 0.000 0.327 139 I C -0.278 175.822 176.117 -0.028 0.000 1.473 139 I CA -0.527 60.775 61.300 0.003 0.000 1.124 139 I CB 0.146 38.163 38.000 0.028 0.000 1.129 139 I HN 0.012 nan 8.210 nan 0.000 0.428 140 I N 1.031 121.578 120.570 -0.039 0.000 3.074 140 I HA 0.618 4.788 4.170 0.000 0.000 0.310 140 I C -0.465 175.630 176.117 -0.036 0.000 1.153 140 I CA -0.356 60.914 61.300 -0.050 0.000 0.993 140 I CB 1.975 39.925 38.000 -0.083 0.000 1.237 140 I HN 0.227 nan 8.210 nan 0.000 0.443 165 I N 0.222 120.787 120.570 -0.008 0.000 2.399 165 I HA -0.200 3.970 4.170 0.000 0.000 0.254 165 I C 1.163 177.296 176.117 0.028 0.000 1.146 165 I CA 2.171 63.478 61.300 0.012 0.000 1.412 165 I CB -0.160 37.847 38.000 0.013 0.000 1.076 165 I HN 0.008 nan 8.210 nan 0.000 0.432 166 D N 0.745 121.148 120.400 0.006 0.000 2.197 166 D HA 0.011 4.651 4.640 0.000 0.000 0.212 166 D C 2.306 178.588 176.300 -0.030 0.000 0.963 166 D CA 0.647 54.666 54.000 0.031 0.000 0.864 166 D CB -0.101 40.696 40.800 -0.004 0.000 1.009 166 D HN 0.203 nan 8.370 nan 0.000 0.479 167 R N 0.379 120.769 120.500 -0.184 0.000 2.112 167 R HA -0.140 4.200 4.340 0.000 0.000 0.242 167 R C 2.234 178.488 176.300 -0.077 0.000 1.137 167 R CA 1.165 57.076 56.100 -0.314 0.000 0.944 167 R CB -0.489 29.697 30.300 -0.191 0.000 0.857 167 R HN 0.251 nan 8.270 nan 0.000 0.435 168 I N 0.920 121.501 120.570 0.018 0.000 2.264 168 I HA -0.271 3.899 4.170 0.000 0.000 0.248 168 I C 1.747 177.960 176.117 0.160 0.000 1.111 168 I CA 1.102 62.447 61.300 0.076 0.000 1.382 168 I CB -0.263 37.766 38.000 0.048 0.000 1.060 168 I HN 0.165 nan 8.210 nan 0.000 0.418 169 L N 0.460 121.817 121.223 0.224 0.000 2.749 169 L HA -0.078 4.263 4.340 0.000 0.000 0.245 169 L C -0.245 176.835 176.870 0.351 0.000 1.156 169 L CA 0.202 55.193 54.840 0.251 0.000 0.890 169 L CB -0.545 41.648 42.059 0.225 0.000 1.036 169 L HN 0.119 nan 8.230 nan 0.000 0.441 170 F N 0.916 120.869 119.950 0.004 0.000 2.310 170 F HA 0.219 4.746 4.527 0.000 0.000 0.365 170 F C 0.861 176.663 175.800 0.004 0.000 1.080 170 F CA -1.105 56.898 58.000 0.004 0.000 1.187 170 F CB 0.243 39.245 39.000 0.004 0.000 1.465 170 F HN 0.137 nan 8.300 nan 0.000 0.496 171 E N 1.748 121.999 120.200 0.086 0.000 2.634 171 E HA 0.115 4.465 4.350 0.000 0.000 0.129 171 E C -0.308 176.289 176.600 -0.006 0.000 0.836 171 E CA 0.004 56.430 56.400 0.043 0.000 1.403 171 E CB -0.739 28.992 29.700 0.051 0.000 0.980 171 E HN 0.508 nan 8.360 nan 0.000 0.456 172 I N 0.000 120.536 120.570 -0.056 0.000 2.984 172 I HA 0.000 4.170 4.170 0.000 0.000 0.288 172 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 172 I CB 0.000 37.932 38.000 -0.114 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494