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 2ptu_1_A DATA FIRST_RESID 5 DATA SEQUENCE DSSEEVVGVS GKPVQLRPSN IQTKDVSVQW KKTEQGSHRK IEILNWYNDG DATA SEQUENCE PSWSNVSFSD IYGFDYGDFA LSIKSAKLQD SGHYLLEITN TGGKVCNKNF DATA SEQUENCE QLLILD 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.281 176.300 -0.031 0.000 2.045 5 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 5 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 6 S N -0.585 115.087 115.700 -0.046 0.000 2.542 6 S HA 0.634 5.112 4.470 0.014 0.000 0.276 6 S C -1.711 172.827 174.600 -0.105 0.000 1.148 6 S CA -0.238 57.915 58.200 -0.079 0.000 0.886 6 S CB 1.532 64.667 63.200 -0.109 0.000 1.109 6 S HN 0.004 nan 8.310 nan 0.000 0.458 7 S N 2.201 117.844 115.700 -0.095 0.000 2.566 7 S HA 0.785 5.264 4.470 0.014 0.000 0.298 7 S C -1.570 172.950 174.600 -0.133 0.000 1.083 7 S CA -0.358 57.783 58.200 -0.098 0.000 0.978 7 S CB 1.616 64.814 63.200 -0.004 0.000 1.073 7 S HN 0.745 nan 8.310 nan 0.000 0.491 8 E N 1.564 121.681 120.200 -0.138 0.000 2.343 8 E HA 0.194 4.553 4.350 0.014 0.000 0.286 8 E C -1.574 175.073 176.600 0.077 0.000 0.915 8 E CA -0.340 56.006 56.400 -0.090 0.000 0.784 8 E CB 1.622 31.164 29.700 -0.263 0.000 1.251 8 E HN 0.700 nan 8.360 nan 0.000 0.407 9 E N 1.680 121.940 120.200 0.100 0.000 2.231 9 E HA 0.498 4.856 4.350 0.014 0.000 0.277 9 E C -0.881 175.809 176.600 0.151 0.000 0.999 9 E CA -0.707 55.776 56.400 0.138 0.000 0.827 9 E CB 2.354 32.112 29.700 0.097 0.000 1.101 9 E HN 0.092 nan 8.360 nan 0.000 0.393 10 V N 2.891 122.900 119.914 0.158 0.000 2.808 10 V HA 0.318 4.446 4.120 0.014 0.000 0.308 10 V C -0.553 175.589 176.094 0.080 0.000 1.099 10 V CA -0.792 61.579 62.300 0.120 0.000 0.920 10 V CB 2.186 34.088 31.823 0.132 0.000 1.014 10 V HN 0.398 nan 8.190 nan 0.000 0.425 11 V N 2.613 122.557 119.914 0.051 0.000 2.769 11 V HA 1.029 5.158 4.120 0.014 0.000 0.312 11 V C 0.465 176.568 176.094 0.014 0.000 1.061 11 V CA -0.045 62.277 62.300 0.036 0.000 0.931 11 V CB 1.764 33.608 31.823 0.035 0.000 1.010 11 V HN 1.069 nan 8.190 nan 0.000 0.433 12 G N 1.379 110.183 108.800 0.007 0.000 2.721 12 G HA2 0.668 4.637 3.960 0.014 0.000 0.296 12 G HA3 0.668 4.637 3.960 0.014 0.000 0.296 12 G C -1.818 173.077 174.900 -0.008 0.000 1.383 12 G CA -0.591 44.504 45.100 -0.009 0.000 0.788 12 G HN 0.568 nan 8.290 nan 0.000 0.500 13 V N 0.481 120.385 119.914 -0.017 0.000 2.459 13 V HA 0.542 4.670 4.120 0.014 0.000 0.295 13 V C 0.921 177.001 176.094 -0.023 0.000 1.029 13 V CA -0.752 61.539 62.300 -0.015 0.000 0.874 13 V CB 1.393 33.207 31.823 -0.015 0.000 0.985 13 V HN 0.877 nan 8.190 nan 0.000 0.438 14 S N 3.391 119.079 115.700 -0.020 0.000 2.599 14 S HA 0.245 4.723 4.470 0.014 0.000 0.303 14 S C 1.405 175.986 174.600 -0.032 0.000 1.267 14 S CA 1.282 59.467 58.200 -0.026 0.000 1.055 14 S CB -0.195 62.993 63.200 -0.019 0.000 0.790 14 S HN 2.142 nan 8.310 nan 0.000 0.500 15 G N 3.423 112.197 108.800 -0.042 0.000 2.148 15 G HA2 -0.238 3.730 3.960 0.014 0.000 0.254 15 G HA3 -0.238 3.730 3.960 0.014 0.000 0.254 15 G C -0.098 174.774 174.900 -0.048 0.000 0.981 15 G CA 0.724 45.797 45.100 -0.045 0.000 0.670 15 G HN 0.754 nan 8.290 nan 0.000 0.528 16 K N 0.433 120.803 120.400 -0.051 0.000 2.435 16 K HA 0.571 4.899 4.320 0.014 0.000 0.251 16 K C -2.553 174.008 176.600 -0.065 0.000 0.954 16 K CA -2.162 54.094 56.287 -0.051 0.000 0.820 16 K CB 2.966 35.443 32.500 -0.039 0.000 1.292 16 K HN -0.027 nan 8.250 nan 0.000 0.436 17 P HA 0.094 nan 4.420 nan 0.000 0.272 17 P C -1.086 176.166 177.300 -0.081 0.000 1.230 17 P CA -0.397 62.653 63.100 -0.084 0.000 0.788 17 P CB 1.088 32.742 31.700 -0.077 0.000 0.949 18 V N 1.215 121.068 119.914 -0.103 0.000 3.114 18 V HA 0.438 4.566 4.120 0.014 0.000 0.308 18 V C -1.310 174.700 176.094 -0.139 0.000 1.168 18 V CA -0.679 61.559 62.300 -0.102 0.000 1.015 18 V CB 2.255 34.019 31.823 -0.098 0.000 1.050 18 V HN 0.592 nan 8.190 nan 0.000 0.433 19 Q N 3.187 122.907 119.800 -0.132 0.000 2.356 19 Q HA 0.635 4.983 4.340 0.014 0.000 0.270 19 Q C -1.852 174.028 176.000 -0.199 0.000 1.058 19 Q CA -0.713 54.991 55.803 -0.165 0.000 0.802 19 Q CB 2.075 30.751 28.738 -0.102 0.000 1.303 19 Q HN 0.786 nan 8.270 nan 0.000 0.444 20 L N 3.795 124.805 121.223 -0.354 0.000 2.283 20 L HA 0.550 4.899 4.340 0.014 0.000 0.281 20 L C -0.149 176.543 176.870 -0.296 0.000 1.033 20 L CA -0.389 54.135 54.840 -0.526 0.000 0.848 20 L CB 0.908 42.339 42.059 -1.046 0.000 1.226 20 L HN 0.344 nan 8.230 nan 0.000 0.429 21 R N 5.504 126.010 120.500 0.011 0.000 2.288 21 R HA 0.455 4.804 4.340 0.014 0.000 0.326 21 R C -2.495 174.032 176.300 0.378 0.000 0.959 21 R CA -1.502 54.698 56.100 0.168 0.000 0.834 21 R CB 1.639 31.999 30.300 0.101 0.000 1.157 21 R HN 0.267 nan 8.270 nan 0.000 0.470 22 P HA 0.111 nan 4.420 nan 0.000 0.274 22 P C -1.074 176.345 177.300 0.199 0.000 1.237 22 P CA -0.235 63.118 63.100 0.421 0.000 0.793 22 P CB 1.323 33.248 31.700 0.375 0.000 0.977 23 S N -0.712 115.064 115.700 0.126 0.000 2.570 23 S HA 0.420 4.898 4.470 0.014 0.000 0.286 23 S C -0.418 174.198 174.600 0.025 0.000 1.099 23 S CA -0.889 57.346 58.200 0.059 0.000 0.913 23 S CB 0.587 63.818 63.200 0.050 0.000 1.085 23 S HN 0.494 nan 8.310 nan 0.000 0.480 24 N N 0.164 118.865 118.700 0.001 0.000 2.714 24 N HA -0.153 4.595 4.740 0.014 0.000 0.253 24 N C -0.414 175.087 175.510 -0.014 0.000 1.024 24 N CA 0.989 54.032 53.050 -0.012 0.000 0.726 24 N CB -1.460 37.021 38.487 -0.009 0.000 0.908 24 N HN 0.807 nan 8.380 nan 0.000 0.542 25 I N -3.305 117.249 120.570 -0.026 0.000 2.693 25 I HA 0.371 4.549 4.170 0.014 0.000 0.303 25 I C 0.310 176.386 176.117 -0.068 0.000 1.025 25 I CA -1.058 60.225 61.300 -0.028 0.000 1.086 25 I CB 1.747 39.750 38.000 0.004 0.000 1.268 25 I HN 0.008 nan 8.210 nan 0.000 0.440 26 Q N 2.660 122.432 119.800 -0.046 0.000 2.313 26 Q HA 0.185 4.534 4.340 0.014 0.000 0.266 26 Q C 0.243 176.194 176.000 -0.081 0.000 0.989 26 Q CA 0.343 56.109 55.803 -0.061 0.000 0.890 26 Q CB 1.001 29.718 28.738 -0.036 0.000 1.200 26 Q HN 0.944 nan 8.270 nan 0.000 0.396 27 T N 0.107 114.563 114.554 -0.164 0.000 3.091 27 T HA 0.320 4.678 4.350 0.014 0.000 0.277 27 T C -0.093 174.555 174.700 -0.086 0.000 0.996 27 T CA -0.354 61.595 62.100 -0.252 0.000 0.897 27 T CB 0.381 68.860 68.868 -0.648 0.000 1.109 27 T HN 0.391 nan 8.240 nan 0.000 0.534 28 K N 1.824 122.174 120.400 -0.082 0.000 2.358 28 K HA 0.421 4.750 4.320 0.014 0.000 0.260 28 K C -1.162 175.384 176.600 -0.089 0.000 0.956 28 K CA -0.593 55.645 56.287 -0.083 0.000 0.834 28 K CB 1.348 33.809 32.500 -0.065 0.000 1.102 28 K HN 0.030 nan 8.250 nan 0.000 0.431 29 D N 0.951 121.276 120.400 -0.125 0.000 2.760 29 D HA -0.142 4.506 4.640 0.014 0.000 0.244 29 D C -1.099 175.116 176.300 -0.143 0.000 1.096 29 D CA 0.853 54.778 54.000 -0.125 0.000 0.716 29 D CB -0.584 40.168 40.800 -0.080 0.000 1.075 29 D HN 0.260 nan 8.370 nan 0.000 0.434 30 V N -2.638 117.150 119.914 -0.210 0.000 3.130 30 V HA 0.929 5.058 4.120 0.014 0.000 0.310 30 V C 0.327 176.185 176.094 -0.393 0.000 1.158 30 V CA -0.233 61.932 62.300 -0.225 0.000 1.029 30 V CB 2.246 33.993 31.823 -0.127 0.000 1.057 30 V HN 0.320 nan 8.190 nan 0.000 0.436 31 S N 0.488 115.918 115.700 -0.450 0.000 2.608 31 S HA 0.916 5.394 4.470 0.014 0.000 0.291 31 S C -0.605 173.666 174.600 -0.549 0.000 1.146 31 S CA -0.711 57.036 58.200 -0.755 0.000 1.043 31 S CB 1.644 64.040 63.200 -1.340 0.000 1.037 31 S HN 1.242 nan 8.310 nan 0.000 0.520 32 V N 1.880 121.486 119.914 -0.513 0.000 2.709 32 V HA 0.519 4.647 4.120 0.014 0.000 0.308 32 V C -0.898 175.102 176.094 -0.157 0.000 1.062 32 V CA -0.644 61.452 62.300 -0.339 0.000 0.901 32 V CB 1.663 33.194 31.823 -0.487 0.000 1.003 32 V HN 0.993 nan 8.190 nan 0.000 0.425 33 Q N 2.920 122.634 119.800 -0.145 0.000 2.323 33 Q HA 0.471 4.819 4.340 0.014 0.000 0.271 33 Q C -1.783 174.147 176.000 -0.118 0.000 1.048 33 Q CA -0.460 55.321 55.803 -0.036 0.000 0.792 33 Q CB 2.940 31.712 28.738 0.057 0.000 1.280 33 Q HN 0.723 nan 8.270 nan 0.000 0.441 34 W N 2.272 123.550 121.300 -0.036 0.000 2.478 34 W HA 0.456 5.123 4.660 0.010 0.000 0.318 34 W C -0.183 176.343 176.519 0.013 0.000 1.062 34 W CA -0.321 57.022 57.345 -0.004 0.000 1.210 34 W CB 1.507 30.936 29.460 -0.052 0.000 1.325 34 W HN 0.316 nan 8.180 nan 0.000 0.496 35 K N 2.773 123.373 120.400 0.333 0.000 2.477 35 K HA 0.480 4.808 4.320 0.014 0.000 0.255 35 K C -1.076 175.617 176.600 0.155 0.000 0.952 35 K CA -1.296 55.110 56.287 0.198 0.000 0.826 35 K CB 2.777 35.352 32.500 0.124 0.000 1.331 35 K HN 0.185 nan 8.250 nan 0.000 0.437 36 K N 1.394 121.804 120.400 0.016 0.000 2.345 36 K HA 0.267 4.595 4.320 0.014 0.000 0.255 36 K C -0.839 175.711 176.600 -0.085 0.000 0.934 36 K CA -0.434 55.724 56.287 -0.215 0.000 0.801 36 K CB 1.804 34.058 32.500 -0.411 0.000 1.137 36 K HN 0.560 nan 8.250 nan 0.000 0.424 37 T N 2.735 117.258 114.554 -0.051 0.000 2.934 37 T HA -0.055 4.304 4.350 0.014 0.000 0.306 37 T C -0.165 174.540 174.700 0.007 0.000 1.042 37 T CA 0.518 62.645 62.100 0.046 0.000 1.145 37 T CB 0.323 69.283 68.868 0.153 0.000 0.982 37 T HN 0.512 nan 8.240 nan 0.000 0.544 38 E N 2.968 123.185 120.200 0.029 0.000 2.101 38 E HA 0.126 4.484 4.350 0.014 0.000 0.260 38 E C -0.266 176.343 176.600 0.014 0.000 0.897 38 E CA -0.489 55.924 56.400 0.022 0.000 0.744 38 E CB 0.571 30.292 29.700 0.035 0.000 1.140 38 E HN 0.545 nan 8.360 nan 0.000 0.419 39 Q N 2.040 121.844 119.800 0.007 0.000 2.286 39 Q HA 0.062 4.410 4.340 0.014 0.000 0.290 39 Q C 0.905 176.895 176.000 -0.018 0.000 1.049 39 Q CA 1.539 57.339 55.803 -0.006 0.000 0.923 39 Q CB 0.851 29.588 28.738 -0.002 0.000 1.183 39 Q HN 0.991 nan 8.270 nan 0.000 0.383 40 G N 2.327 111.103 108.800 -0.041 0.000 2.498 40 G HA2 -0.298 3.671 3.960 0.014 0.000 0.229 40 G HA3 -0.298 3.671 3.960 0.014 0.000 0.229 40 G C 0.362 175.211 174.900 -0.085 0.000 1.156 40 G CA 0.220 45.284 45.100 -0.060 0.000 0.680 40 G HN 0.586 nan 8.290 nan 0.000 0.512 41 S N 0.338 116.010 115.700 -0.046 0.000 2.593 41 S HA 0.481 4.959 4.470 0.014 0.000 0.269 41 S C 1.148 175.727 174.600 -0.035 0.000 1.334 41 S CA -0.161 58.024 58.200 -0.024 0.000 1.015 41 S CB 0.917 64.130 63.200 0.022 0.000 0.912 41 S HN 0.376 nan 8.310 nan 0.000 0.541 42 H N 1.043 120.124 119.070 0.018 0.000 2.355 42 H HA 0.186 4.751 4.556 0.014 0.000 0.303 42 H C 1.022 176.365 175.328 0.024 0.000 1.061 42 H CA 0.902 56.961 56.048 0.019 0.000 1.368 42 H CB 0.201 29.972 29.762 0.015 0.000 1.412 42 H HN 0.378 nan 8.280 nan 0.000 0.523 43 R N 1.752 122.350 120.500 0.162 0.000 2.410 43 R HA 0.162 4.510 4.340 0.014 0.000 0.288 43 R C -0.267 176.085 176.300 0.086 0.000 1.051 43 R CA -0.397 55.767 56.100 0.105 0.000 1.021 43 R CB 0.874 31.219 30.300 0.076 0.000 1.032 43 R HN 0.076 nan 8.270 nan 0.000 0.481 44 K N 2.829 123.278 120.400 0.082 0.000 2.202 44 K HA 0.162 4.490 4.320 0.014 0.000 0.264 44 K C -0.159 176.489 176.600 0.079 0.000 1.010 44 K CA -0.174 56.159 56.287 0.077 0.000 0.940 44 K CB 0.759 33.309 32.500 0.083 0.000 0.983 44 K HN 0.453 nan 8.250 nan 0.000 0.475 45 I N 2.830 123.450 120.570 0.082 0.000 2.436 45 I HA -0.021 4.158 4.170 0.014 0.000 0.289 45 I C 0.437 176.641 176.117 0.145 0.000 1.083 45 I CA 0.187 61.560 61.300 0.120 0.000 1.372 45 I CB 0.348 38.433 38.000 0.141 0.000 1.408 45 I HN 0.419 nan 8.210 nan 0.000 0.516 46 E N 5.926 126.220 120.200 0.156 0.000 2.376 46 E HA 0.118 4.476 4.350 0.014 0.000 0.266 46 E C 0.583 177.355 176.600 0.287 0.000 1.009 46 E CA 0.112 56.615 56.400 0.172 0.000 0.902 46 E CB 1.352 31.122 29.700 0.118 0.000 0.972 46 E HN 0.588 nan 8.360 nan 0.000 0.439 47 I N 2.524 123.241 120.570 0.246 0.000 3.194 47 I HA 0.085 4.264 4.170 0.014 0.000 0.271 47 I C 0.092 176.407 176.117 0.331 0.000 1.150 47 I CA 0.183 61.645 61.300 0.270 0.000 1.440 47 I CB 0.536 38.445 38.000 -0.152 0.000 1.276 47 I HN 0.325 nan 8.210 nan 0.000 0.457 48 L N 1.297 122.597 121.223 0.127 0.000 2.526 48 L HA 0.503 4.851 4.340 0.014 0.000 0.263 48 L C -2.024 174.793 176.870 -0.089 0.000 0.943 48 L CA -0.302 54.458 54.840 -0.133 0.000 0.859 48 L CB 1.976 43.730 42.059 -0.508 0.000 1.313 48 L HN 0.086 nan 8.230 nan 0.000 0.406 49 N N 4.041 122.679 118.700 -0.103 0.000 2.314 49 N HA 0.404 5.152 4.740 0.014 0.000 0.304 49 N C -1.745 173.812 175.510 0.078 0.000 1.073 49 N CA -0.308 52.780 53.050 0.063 0.000 0.822 49 N CB 2.344 40.902 38.487 0.119 0.000 1.280 49 N HN 0.600 nan 8.380 nan 0.000 0.489 50 W N 4.062 125.322 121.300 -0.066 0.000 2.466 50 W HA 0.357 5.021 4.660 0.007 0.000 0.303 50 W C -1.426 175.000 176.519 -0.154 0.000 0.999 50 W CA -0.752 56.507 57.345 -0.144 0.000 1.437 50 W CB -0.301 28.978 29.460 -0.302 0.000 1.274 50 W HN 0.558 nan 8.180 nan 0.000 0.417 51 Y N 2.193 122.652 120.300 0.266 0.000 2.603 51 Y HA 0.170 4.728 4.550 0.015 0.000 0.165 51 Y C 2.175 178.166 175.900 0.153 0.000 1.186 51 Y CA 0.750 58.915 58.100 0.109 0.000 1.600 51 Y CB -0.049 38.438 38.460 0.046 0.000 1.092 51 Y HN 0.288 nan 8.280 nan 0.000 0.430 52 N N -0.476 118.400 118.700 0.293 0.000 2.299 52 N HA -0.034 4.714 4.740 0.014 0.000 0.187 52 N C -0.427 175.186 175.510 0.172 0.000 1.099 52 N CA 0.825 53.986 53.050 0.186 0.000 0.867 52 N CB -0.015 38.548 38.487 0.127 0.000 0.974 52 N HN 0.436 nan 8.380 nan 0.000 0.477 53 D N 0.627 121.131 120.400 0.175 0.000 2.463 53 D HA 0.259 4.907 4.640 0.014 0.000 0.224 53 D C 0.630 176.971 176.300 0.069 0.000 1.174 53 D CA 0.256 54.317 54.000 0.101 0.000 0.829 53 D CB 0.568 41.403 40.800 0.058 0.000 0.993 53 D HN 0.420 nan 8.370 nan 0.000 0.497 54 G N 2.701 111.585 108.800 0.140 0.000 2.829 54 G HA2 -0.194 3.774 3.960 0.014 0.000 0.628 54 G HA3 -0.194 3.774 3.960 0.014 0.000 0.628 54 G C -2.786 171.849 174.900 -0.441 0.000 1.412 54 G CA -1.135 43.898 45.100 -0.112 0.000 0.864 54 G HN -0.034 nan 8.290 nan 0.000 0.544 55 P HA 0.364 nan 4.420 nan 0.000 0.271 55 P C -0.189 176.740 177.300 -0.618 0.000 1.233 55 P CA 0.322 62.873 63.100 -0.915 0.000 0.764 55 P CB 0.782 31.825 31.700 -1.095 0.000 0.825 56 S N 2.557 117.964 115.700 -0.489 0.000 2.561 56 S HA 0.419 4.897 4.470 0.014 0.000 0.303 56 S C -0.754 173.664 174.600 -0.303 0.000 1.110 56 S CA -0.830 57.166 58.200 -0.339 0.000 1.034 56 S CB 0.485 63.610 63.200 -0.126 0.000 1.010 56 S HN 0.312 nan 8.310 nan 0.000 0.482 57 W N 1.714 123.002 121.300 -0.020 0.000 2.210 57 W HA 0.262 4.928 4.660 0.009 0.000 0.330 57 W C 1.265 177.795 176.519 0.017 0.000 1.334 57 W CA -0.476 56.902 57.345 0.055 0.000 1.227 57 W CB 0.352 29.889 29.460 0.128 0.000 1.178 57 W HN 0.728 nan 8.180 nan 0.000 0.560 58 S N 1.650 117.522 115.700 0.287 0.000 2.453 58 S HA -0.067 4.411 4.470 0.014 0.000 0.231 58 S C 0.245 174.761 174.600 -0.140 0.000 1.005 58 S CA 0.621 58.855 58.200 0.057 0.000 0.949 58 S CB -0.309 62.944 63.200 0.089 0.000 0.774 58 S HN 0.447 nan 8.310 nan 0.000 0.510 59 N N -0.377 118.145 118.700 -0.297 0.000 2.284 59 N HA 0.265 5.014 4.740 0.014 0.000 0.289 59 N C 0.455 175.861 175.510 -0.172 0.000 1.179 59 N CA -0.336 52.466 53.050 -0.413 0.000 0.774 59 N CB 2.159 40.084 38.487 -0.937 0.000 1.548 59 N HN -0.197 nan 8.380 nan 0.000 0.473 60 V N 0.856 120.709 119.914 -0.102 0.000 2.490 60 V HA -0.210 3.918 4.120 0.014 0.000 0.250 60 V C 2.161 178.241 176.094 -0.023 0.000 1.061 60 V CA 2.242 64.528 62.300 -0.025 0.000 1.064 60 V CB -0.629 31.180 31.823 -0.023 0.000 0.670 60 V HN 0.791 nan 8.190 nan 0.000 0.461 61 S N -0.937 114.744 115.700 -0.033 0.000 2.496 61 S HA -0.016 4.462 4.470 0.014 0.000 0.224 61 S C 1.768 176.423 174.600 0.091 0.000 0.996 61 S CA 0.507 58.719 58.200 0.021 0.000 0.927 61 S CB -0.476 62.750 63.200 0.043 0.000 0.774 61 S HN 0.393 nan 8.310 nan 0.000 0.524 62 F N 3.565 123.436 119.950 -0.133 0.000 2.333 62 F HA -0.013 4.523 4.527 0.014 0.000 0.300 62 F C 2.789 178.134 175.800 -0.758 0.000 1.083 62 F CA 0.207 58.086 58.000 -0.202 0.000 1.395 62 F CB -1.113 37.921 39.000 0.057 0.000 1.056 62 F HN 0.452 nan 8.300 nan 0.000 0.529 63 S N -1.487 113.828 115.700 -0.640 0.000 2.461 63 S HA -0.073 4.405 4.470 0.014 0.000 0.228 63 S C 1.475 175.815 174.600 -0.433 0.000 1.005 63 S CA 0.862 58.528 58.200 -0.889 0.000 0.942 63 S CB -0.194 62.763 63.200 -0.404 0.000 0.776 63 S HN 0.249 nan 8.310 nan 0.000 0.514 64 D N 1.213 121.442 120.400 -0.285 0.000 2.305 64 D HA 0.263 4.912 4.640 0.014 0.000 0.206 64 D C 1.698 177.844 176.300 -0.257 0.000 0.974 64 D CA 0.490 54.368 54.000 -0.203 0.000 0.871 64 D CB 0.050 40.773 40.800 -0.128 0.000 0.947 64 D HN 0.456 nan 8.370 nan 0.000 0.516 65 I N -0.635 119.717 120.570 -0.363 0.000 2.429 65 I HA -0.099 4.079 4.170 0.014 0.000 0.247 65 I C 0.414 176.119 176.117 -0.686 0.000 1.099 65 I CA 0.583 61.559 61.300 -0.541 0.000 1.422 65 I CB 0.146 37.719 38.000 -0.712 0.000 1.112 65 I HN -0.161 nan 8.210 nan 0.000 0.430 66 Y N 0.222 120.206 120.300 -0.527 0.000 2.568 66 Y HA 0.686 5.243 4.550 0.012 0.000 0.327 66 Y C 0.571 176.253 175.900 -0.363 0.000 1.163 66 Y CA -1.038 56.766 58.100 -0.493 0.000 1.219 66 Y CB 1.158 39.260 38.460 -0.597 0.000 1.308 66 Y HN -0.156 nan 8.280 nan 0.000 0.503 67 G N 0.254 109.139 108.800 0.141 0.000 2.667 67 G HA2 0.562 4.531 3.960 0.014 0.000 0.298 67 G HA3 0.562 4.531 3.960 0.014 0.000 0.298 67 G C -2.477 172.648 174.900 0.374 0.000 1.377 67 G CA -0.576 44.659 45.100 0.224 0.000 0.964 67 G HN 0.390 nan 8.290 nan 0.000 0.493 68 F N 1.600 121.621 119.950 0.119 0.000 2.569 68 F HA 0.541 5.083 4.527 0.024 0.000 0.312 68 F C -1.313 174.326 175.800 -0.269 0.000 1.109 68 F CA -1.193 56.754 58.000 -0.090 0.000 0.919 68 F CB 2.542 41.384 39.000 -0.263 0.000 1.211 68 F HN 0.386 nan 8.300 nan 0.000 0.446 69 D N 5.035 124.861 120.400 -0.956 0.000 2.373 69 D HA 0.112 4.760 4.640 0.014 0.000 0.227 69 D C 0.318 176.137 176.300 -0.802 0.000 1.091 69 D CA -0.111 53.464 54.000 -0.709 0.000 0.840 69 D CB 0.830 41.435 40.800 -0.325 0.000 1.060 69 D HN 0.592 nan 8.370 nan 0.000 0.502 70 Y N 2.362 122.512 120.300 -0.251 0.000 2.274 70 Y HA -0.029 4.522 4.550 0.002 0.000 0.290 70 Y C 2.427 178.525 175.900 0.331 0.000 1.145 70 Y CA 1.178 59.360 58.100 0.136 0.000 1.203 70 Y CB -0.348 38.214 38.460 0.169 0.000 0.984 70 Y HN 0.534 nan 8.280 nan 0.000 0.533 71 G N 0.089 109.027 108.800 0.230 0.000 2.395 71 G HA2 -0.196 3.772 3.960 0.014 0.000 0.214 71 G HA3 -0.196 3.772 3.960 0.014 0.000 0.214 71 G C 0.899 175.726 174.900 -0.121 0.000 1.177 71 G CA 1.193 46.346 45.100 0.088 0.000 0.794 71 G HN 0.515 nan 8.290 nan 0.000 0.532 72 D N -2.150 118.179 120.400 -0.118 0.000 2.433 72 D HA 0.132 4.780 4.640 0.014 0.000 0.211 72 D C 1.062 177.324 176.300 -0.064 0.000 1.114 72 D CA -0.738 53.149 54.000 -0.188 0.000 0.837 72 D CB -0.552 40.199 40.800 -0.081 0.000 0.984 72 D HN 0.428 nan 8.370 nan 0.000 0.505 73 F N -1.014 118.889 119.950 -0.080 0.000 2.794 73 F HA -0.272 4.263 4.527 0.015 0.000 0.335 73 F C 0.743 176.665 175.800 0.205 0.000 0.653 73 F CA -0.255 57.762 58.000 0.029 0.000 1.266 73 F CB -1.653 37.543 39.000 0.327 0.000 1.666 73 F HN 0.175 nan 8.300 nan 0.000 0.314 74 A N 1.540 124.457 122.820 0.163 0.000 2.546 74 A HA 0.368 4.696 4.320 0.014 0.000 0.243 74 A C -0.264 177.291 177.584 -0.049 0.000 1.063 74 A CA 0.111 52.207 52.037 0.099 0.000 0.757 74 A CB 0.404 19.390 19.000 -0.023 0.000 0.991 74 A HN 0.345 nan 8.150 nan 0.000 0.503 75 L N 3.347 124.370 121.223 -0.333 0.000 2.307 75 L HA 0.671 5.019 4.340 0.014 0.000 0.282 75 L C 0.384 176.985 176.870 -0.448 0.000 1.051 75 L CA 0.549 55.013 54.840 -0.626 0.000 0.804 75 L CB 1.697 42.717 42.059 -1.732 0.000 1.197 75 L HN 0.832 nan 8.230 nan 0.000 0.431 76 S N 4.807 120.370 115.700 -0.230 0.000 2.570 76 S HA 0.733 5.211 4.470 0.014 0.000 0.286 76 S C -0.737 173.792 174.600 -0.119 0.000 1.099 76 S CA -0.820 57.269 58.200 -0.185 0.000 0.913 76 S CB 1.259 64.383 63.200 -0.126 0.000 1.085 76 S HN 0.515 nan 8.310 nan 0.000 0.480 77 I N 2.716 123.185 120.570 -0.168 0.000 2.362 77 I HA 0.369 4.548 4.170 0.014 0.000 0.289 77 I C 0.963 176.962 176.117 -0.197 0.000 0.994 77 I CA -0.775 60.393 61.300 -0.220 0.000 1.158 77 I CB 1.808 39.668 38.000 -0.234 0.000 1.315 77 I HN 0.791 nan 8.210 nan 0.000 0.451 78 K N 2.186 122.455 120.400 -0.219 0.000 2.097 78 K HA -0.020 4.308 4.320 0.014 0.000 0.205 78 K C 0.671 177.189 176.600 -0.137 0.000 1.050 78 K CA 0.984 57.174 56.287 -0.161 0.000 0.938 78 K CB 0.101 32.502 32.500 -0.165 0.000 0.718 78 K HN 0.466 nan 8.250 nan 0.000 0.442 79 S N 0.048 115.655 115.700 -0.155 0.000 2.381 79 S HA 0.430 4.908 4.470 0.014 0.000 0.193 79 S C -1.140 173.385 174.600 -0.125 0.000 1.287 79 S CA -0.786 57.343 58.200 -0.119 0.000 1.199 79 S CB 0.659 63.795 63.200 -0.107 0.000 1.214 79 S HN 0.285 nan 8.310 nan 0.000 0.444 80 A N 5.068 127.823 122.820 -0.109 0.000 2.567 80 A HA 0.383 4.712 4.320 0.014 0.000 0.240 80 A C 0.509 178.051 177.584 -0.071 0.000 1.053 80 A CA 0.308 52.288 52.037 -0.095 0.000 0.755 80 A CB 0.123 19.080 19.000 -0.072 0.000 0.978 80 A HN 0.762 nan 8.150 nan 0.000 0.507 81 K N 2.341 122.702 120.400 -0.066 0.000 2.280 81 K HA 0.504 4.832 4.320 0.014 0.000 0.234 81 K C 0.048 176.639 176.600 -0.015 0.000 1.028 81 K CA -1.040 55.223 56.287 -0.040 0.000 0.882 81 K CB 0.409 32.883 32.500 -0.043 0.000 1.194 81 K HN 0.282 nan 8.250 nan 0.000 0.458 82 L N 1.795 123.014 121.223 -0.005 0.000 2.042 82 L HA -0.206 4.143 4.340 0.014 0.000 0.210 82 L C 2.619 179.503 176.870 0.024 0.000 1.076 82 L CA 1.923 56.769 54.840 0.010 0.000 0.749 82 L CB -1.335 40.728 42.059 0.008 0.000 0.893 82 L HN 0.818 nan 8.230 nan 0.000 0.432 83 Q N -1.676 118.135 119.800 0.018 0.000 2.515 83 Q HA -0.195 4.153 4.340 0.014 0.000 0.215 83 Q C 0.779 176.810 176.000 0.052 0.000 0.983 83 Q CA 1.431 57.251 55.803 0.029 0.000 0.905 83 Q CB -0.376 28.372 28.738 0.017 0.000 0.961 83 Q HN 0.449 nan 8.270 nan 0.000 0.503 84 D N 0.995 121.431 120.400 0.060 0.000 2.347 84 D HA 0.053 4.701 4.640 0.014 0.000 0.213 84 D C -0.044 176.391 176.300 0.224 0.000 0.985 84 D CA 0.229 54.307 54.000 0.130 0.000 0.879 84 D CB 0.241 41.074 40.800 0.055 0.000 0.919 84 D HN 0.141 nan 8.370 nan 0.000 0.526 85 S N 0.094 115.881 115.700 0.146 0.000 2.560 85 S HA 0.470 4.948 4.470 0.014 0.000 0.284 85 S C 0.752 175.453 174.600 0.169 0.000 1.327 85 S CA 0.166 58.463 58.200 0.162 0.000 1.055 85 S CB 1.385 64.644 63.200 0.098 0.000 0.868 85 S HN 0.429 nan 8.310 nan 0.000 0.506 86 G N 1.146 110.073 108.800 0.210 0.000 2.368 86 G HA2 0.111 4.080 3.960 0.014 0.000 0.302 86 G HA3 0.111 4.080 3.960 0.014 0.000 0.302 86 G C -1.563 173.468 174.900 0.217 0.000 1.329 86 G CA -1.006 44.173 45.100 0.132 0.000 0.935 86 G HN 0.749 nan 8.290 nan 0.000 0.590 87 H N -0.097 118.984 119.070 0.018 0.000 2.562 87 H HA 0.604 5.169 4.556 0.015 0.000 0.314 87 H C -1.058 174.247 175.328 -0.037 0.000 1.079 87 H CA -0.015 56.092 56.048 0.097 0.000 1.349 87 H CB 0.759 30.562 29.762 0.068 0.000 1.432 87 H HN 0.374 nan 8.280 nan 0.000 0.479 88 Y N 3.821 124.027 120.300 -0.156 0.000 2.468 88 Y HA 0.298 4.858 4.550 0.016 0.000 0.342 88 Y C -0.549 175.327 175.900 -0.039 0.000 1.021 88 Y CA -0.933 57.177 58.100 0.015 0.000 1.079 88 Y CB 1.878 40.467 38.460 0.215 0.000 1.226 88 Y HN 0.512 nan 8.280 nan 0.000 0.460 89 L N 4.009 125.364 121.223 0.221 0.000 2.410 89 L HA 0.563 4.911 4.340 0.014 0.000 0.270 89 L C -1.927 174.910 176.870 -0.055 0.000 0.983 89 L CA -0.627 54.269 54.840 0.094 0.000 0.822 89 L CB 1.583 43.660 42.059 0.031 0.000 1.285 89 L HN 0.674 nan 8.230 nan 0.000 0.409 90 L N 4.942 125.963 121.223 -0.336 0.000 2.265 90 L HA 0.520 4.868 4.340 0.014 0.000 0.289 90 L C -0.760 175.918 176.870 -0.321 0.000 1.033 90 L CA -0.280 54.108 54.840 -0.753 0.000 0.814 90 L CB 1.134 42.611 42.059 -0.970 0.000 1.203 90 L HN 0.760 nan 8.230 nan 0.000 0.423 91 E N 6.178 126.227 120.200 -0.252 0.000 2.158 91 E HA 0.467 4.825 4.350 0.014 0.000 0.271 91 E C -1.014 175.502 176.600 -0.140 0.000 0.911 91 E CA -0.518 55.804 56.400 -0.130 0.000 0.767 91 E CB 2.604 32.269 29.700 -0.059 0.000 1.120 91 E HN 0.514 nan 8.360 nan 0.000 0.405 92 I N 2.433 122.946 120.570 -0.094 0.000 2.389 92 I HA 0.231 4.409 4.170 0.014 0.000 0.288 92 I C -0.051 176.023 176.117 -0.072 0.000 0.999 92 I CA -0.633 60.618 61.300 -0.080 0.000 1.129 92 I CB 1.882 39.885 38.000 0.005 0.000 1.288 92 I HN 0.437 nan 8.210 nan 0.000 0.444 93 T N 2.374 116.864 114.554 -0.107 0.000 2.829 93 T HA 0.519 4.877 4.350 0.014 0.000 0.280 93 T C -0.399 174.245 174.700 -0.094 0.000 0.999 93 T CA -0.883 61.169 62.100 -0.080 0.000 0.983 93 T CB 1.628 70.464 68.868 -0.054 0.000 0.968 93 T HN 0.589 nan 8.240 nan 0.000 0.446 94 N N 1.260 119.922 118.700 -0.063 0.000 2.538 94 N HA 0.239 4.987 4.740 0.014 0.000 0.292 94 N C 1.428 176.905 175.510 -0.054 0.000 1.262 94 N CA -0.124 52.888 53.050 -0.062 0.000 0.976 94 N CB -0.256 38.204 38.487 -0.045 0.000 1.161 94 N HN 0.731 nan 8.380 nan 0.000 0.598 95 T N -5.071 109.454 114.554 -0.049 0.000 2.929 95 T HA 0.007 4.366 4.350 0.014 0.000 0.271 95 T C 1.718 176.404 174.700 -0.023 0.000 1.085 95 T CA 1.009 63.087 62.100 -0.036 0.000 1.125 95 T CB -1.108 67.740 68.868 -0.033 0.000 0.874 95 T HN 0.650 nan 8.240 nan 0.000 0.494 96 G N 0.705 109.492 108.800 -0.023 0.000 2.484 96 G HA2 0.360 4.328 3.960 0.014 0.000 0.218 96 G HA3 0.360 4.328 3.960 0.014 0.000 0.218 96 G C 1.310 176.203 174.900 -0.012 0.000 1.130 96 G CA 0.164 45.254 45.100 -0.016 0.000 0.784 96 G HN 1.278 nan 8.290 nan 0.000 0.543 97 G N -0.590 108.201 108.800 -0.014 0.000 2.176 97 G HA2 -0.225 3.743 3.960 0.014 0.000 0.232 97 G HA3 -0.225 3.743 3.960 0.014 0.000 0.232 97 G C 0.320 175.215 174.900 -0.008 0.000 0.986 97 G CA 0.106 45.202 45.100 -0.007 0.000 0.643 97 G HN 0.552 nan 8.290 nan 0.000 0.522 98 K N 0.916 121.308 120.400 -0.014 0.000 2.339 98 K HA 0.486 4.814 4.320 0.014 0.000 0.286 98 K C 0.485 177.075 176.600 -0.017 0.000 1.050 98 K CA 0.023 56.302 56.287 -0.013 0.000 0.956 98 K CB 2.361 34.853 32.500 -0.014 0.000 0.990 98 K HN 0.625 nan 8.250 nan 0.000 0.475 99 V N 2.294 122.200 119.914 -0.012 0.000 2.394 99 V HA 0.271 4.399 4.120 0.014 0.000 0.282 99 V C -0.326 175.758 176.094 -0.016 0.000 1.031 99 V CA -0.900 61.391 62.300 -0.016 0.000 0.881 99 V CB 1.113 32.931 31.823 -0.009 0.000 0.982 99 V HN 0.973 nan 8.190 nan 0.000 0.451 100 C N 8.234 127.520 119.300 -0.022 0.000 2.246 100 C HA 0.544 5.012 4.460 0.014 0.000 0.329 100 C C -0.012 174.962 174.990 -0.028 0.000 1.221 100 C CA -0.588 58.418 59.018 -0.020 0.000 1.697 100 C CB -1.090 26.641 27.740 -0.016 0.000 2.312 100 C HN 0.967 nan 8.230 nan 0.000 0.509 101 N N 5.137 123.824 118.700 -0.022 0.000 2.426 101 N HA 0.305 5.054 4.740 0.014 0.000 0.275 101 N C -0.804 174.686 175.510 -0.033 0.000 1.019 101 N CA -0.132 52.904 53.050 -0.023 0.000 0.941 101 N CB 1.331 39.820 38.487 0.004 0.000 1.123 101 N HN 0.641 nan 8.380 nan 0.000 0.486 102 K N 2.427 122.798 120.400 -0.048 0.000 2.449 102 K HA 0.326 4.654 4.320 0.014 0.000 0.257 102 K C -0.563 175.993 176.600 -0.073 0.000 0.989 102 K CA -0.536 55.704 56.287 -0.078 0.000 0.916 102 K CB 1.363 33.862 32.500 -0.002 0.000 1.136 102 K HN 0.448 nan 8.250 nan 0.000 0.439 103 N N 2.450 121.057 118.700 -0.155 0.000 2.509 103 N HA 0.451 5.199 4.740 0.014 0.000 0.287 103 N C -0.752 174.596 175.510 -0.270 0.000 1.121 103 N CA -0.065 52.960 53.050 -0.042 0.000 0.977 103 N CB 0.930 39.525 38.487 0.179 0.000 1.167 103 N HN 0.231 nan 8.380 nan 0.000 0.476 104 F N 0.291 120.313 119.950 0.119 0.000 2.581 104 F HA 0.190 4.725 4.527 0.014 0.000 0.311 104 F C 0.031 175.980 175.800 0.250 0.000 1.113 104 F CA -0.864 57.249 58.000 0.189 0.000 0.935 104 F CB 2.069 41.208 39.000 0.232 0.000 1.232 104 F HN 0.229 nan 8.300 nan 0.000 0.445 105 Q N 2.995 123.034 119.800 0.398 0.000 2.348 105 Q HA 0.584 4.932 4.340 0.014 0.000 0.265 105 Q C -1.772 174.406 176.000 0.296 0.000 0.998 105 Q CA -0.680 55.333 55.803 0.350 0.000 0.831 105 Q CB 1.667 30.557 28.738 0.253 0.000 1.251 105 Q HN 0.642 nan 8.270 nan 0.000 0.456 106 L N 5.458 126.874 121.223 0.321 0.000 2.264 106 L HA 0.553 4.901 4.340 0.014 0.000 0.289 106 L C -1.777 175.195 176.870 0.170 0.000 1.044 106 L CA -0.210 54.758 54.840 0.214 0.000 0.807 106 L CB 0.858 43.026 42.059 0.183 0.000 1.192 106 L HN 0.707 nan 8.230 nan 0.000 0.425 107 L N 6.745 128.035 121.223 0.112 0.000 2.319 107 L HA 0.510 4.858 4.340 0.014 0.000 0.281 107 L C -0.746 176.157 176.870 0.056 0.000 1.005 107 L CA -0.367 54.523 54.840 0.084 0.000 0.828 107 L CB 1.475 43.578 42.059 0.074 0.000 1.227 107 L HN 0.389 nan 8.230 nan 0.000 0.415 108 I N 4.464 125.063 120.570 0.048 0.000 2.312 108 I HA 0.273 4.451 4.170 0.014 0.000 0.290 108 I C -0.216 175.914 176.117 0.021 0.000 1.008 108 I CA -0.639 60.677 61.300 0.026 0.000 1.226 108 I CB 1.506 39.517 38.000 0.019 0.000 1.371 108 I HN 0.377 nan 8.210 nan 0.000 0.468 109 L N 6.495 127.726 121.223 0.014 0.000 2.278 109 L HA 0.260 4.608 4.340 0.014 0.000 0.287 109 L C 0.718 177.590 176.870 0.004 0.000 1.072 109 L CA 0.330 55.177 54.840 0.011 0.000 0.819 109 L CB 0.160 42.225 42.059 0.010 0.000 1.176 109 L HN 0.513 nan 8.230 nan 0.000 0.435 110 D N 0.000 120.402 120.400 0.003 0.000 6.856 110 D HA 0.000 4.648 4.640 0.014 0.000 0.175 110 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 110 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683