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 2atv_1_A DATA FIRST_RESID 5 DATA SEQUENCE AEVKLAIFGR AGVGKSALVV RFLTKRFIWE YDPTLESTYR HQATIDDEVV DATA SEQUENCE SMEILDTAGQ EDTIQREGHM RWGEGFVLVY DITDRGSFEE VLPLKNILDE DATA SEQUENCE IKKPKNVTLI LVGNKADLDH SRQVSTEEGE KLATELACAF YECSACTGEG DATA SEQUENCE NITEIFYELC REVRRRRM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.570 177.584 -0.024 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 5 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 6 E N 0.734 120.922 120.200 -0.020 0.000 2.384 6 E HA 0.397 4.744 4.350 -0.005 0.000 0.266 6 E C -0.406 176.161 176.600 -0.055 0.000 1.012 6 E CA -0.104 56.286 56.400 -0.016 0.000 0.901 6 E CB 0.764 30.470 29.700 0.011 0.000 0.967 6 E HN 0.471 nan 8.360 nan 0.000 0.435 7 V N 5.332 125.221 119.914 -0.043 0.000 2.488 7 V HA 0.102 4.219 4.120 -0.005 0.000 0.277 7 V C -0.039 175.978 176.094 -0.128 0.000 1.046 7 V CA -0.004 62.246 62.300 -0.084 0.000 0.986 7 V CB 0.987 32.786 31.823 -0.040 0.000 0.989 7 V HN 0.608 nan 8.190 nan 0.000 0.475 8 K N 6.270 126.491 120.400 -0.298 0.000 2.316 8 K HA 0.623 4.940 4.320 -0.005 0.000 0.267 8 K C -1.055 175.258 176.600 -0.479 0.000 1.025 8 K CA -0.256 55.699 56.287 -0.554 0.000 0.896 8 K CB 1.150 32.921 32.500 -1.215 0.000 1.124 8 K HN 0.528 nan 8.250 nan 0.000 0.451 9 L N 2.109 123.223 121.223 -0.182 0.000 2.334 9 L HA 0.743 5.081 4.340 -0.005 0.000 0.276 9 L C -0.372 176.548 176.870 0.083 0.000 1.014 9 L CA -1.051 53.721 54.840 -0.114 0.000 0.815 9 L CB 1.924 43.989 42.059 0.011 0.000 1.268 9 L HN 0.614 nan 8.230 nan 0.000 0.428 10 A N 3.722 126.531 122.820 -0.018 0.000 2.393 10 A HA 0.809 5.126 4.320 -0.005 0.000 0.306 10 A C -0.923 176.689 177.584 0.047 0.000 1.050 10 A CA -0.498 51.589 52.037 0.084 0.000 0.724 10 A CB 1.383 20.554 19.000 0.285 0.000 1.248 10 A HN 0.477 nan 8.150 nan 0.000 0.424 11 I N 2.062 122.554 120.570 -0.130 0.000 2.339 11 I HA 0.535 4.702 4.170 -0.005 0.000 0.290 11 I C -0.955 175.000 176.117 -0.271 0.000 0.994 11 I CA -0.376 60.882 61.300 -0.070 0.000 1.191 11 I CB 0.319 38.315 38.000 -0.006 0.000 1.343 11 I HN 0.499 nan 8.210 nan 0.000 0.458 12 F N 2.617 122.658 119.950 0.153 0.000 2.611 12 F HA 0.883 5.408 4.527 -0.004 0.000 0.324 12 F C 0.658 176.524 175.800 0.110 0.000 1.061 12 F CA -0.452 57.627 58.000 0.131 0.000 0.954 12 F CB 2.443 41.522 39.000 0.132 0.000 1.301 12 F HN 0.628 nan 8.300 nan 0.000 0.482 13 G N 0.986 109.982 108.800 0.326 0.000 2.337 13 G HA2 0.201 4.158 3.960 -0.005 0.000 0.310 13 G HA3 0.201 4.158 3.960 -0.005 0.000 0.310 13 G C -1.831 173.178 174.900 0.183 0.000 1.534 13 G CA -1.340 43.893 45.100 0.222 0.000 0.982 13 G HN 0.719 nan 8.290 nan 0.000 0.672 14 R N 0.519 121.114 120.500 0.158 0.000 2.698 14 R HA 0.495 4.832 4.340 -0.005 0.000 0.266 14 R C 1.015 177.388 176.300 0.121 0.000 1.026 14 R CA 0.319 56.498 56.100 0.132 0.000 1.102 14 R CB 0.363 30.736 30.300 0.123 0.000 0.978 14 R HN 1.451 nan 8.270 nan 0.000 0.436 15 A N 2.260 125.144 122.820 0.108 0.000 2.565 15 A HA 0.298 4.615 4.320 -0.005 0.000 0.237 15 A C 1.252 178.893 177.584 0.095 0.000 1.053 15 A CA 0.820 52.915 52.037 0.098 0.000 0.755 15 A CB -0.321 18.730 19.000 0.085 0.000 0.980 15 A HN 1.135 nan 8.150 nan 0.000 0.506 16 G N 0.291 109.148 108.800 0.095 0.000 2.175 16 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.244 16 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.244 16 G C 0.907 175.859 174.900 0.086 0.000 0.982 16 G CA 0.702 45.857 45.100 0.091 0.000 0.641 16 G HN 2.166 nan 8.290 nan 0.000 0.527 17 V N -2.097 117.869 119.914 0.086 0.000 3.041 17 V HA 0.544 4.661 4.120 -0.005 0.000 0.260 17 V C 1.864 177.976 176.094 0.030 0.000 1.105 17 V CA 1.733 64.078 62.300 0.074 0.000 1.125 17 V CB -0.072 31.812 31.823 0.102 0.000 0.730 17 V HN 2.266 nan 8.190 nan 0.000 0.479 18 G N 0.174 108.989 108.800 0.024 0.000 2.155 18 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.135 18 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.135 18 G C 0.481 175.346 174.900 -0.059 0.000 1.023 18 G CA 0.236 45.312 45.100 -0.039 0.000 0.688 18 G HN 0.460 nan 8.290 nan 0.000 0.499 19 K N 0.431 120.831 120.400 -0.001 0.000 2.032 19 K HA -0.058 4.259 4.320 -0.005 0.000 0.209 19 K C 2.586 179.165 176.600 -0.035 0.000 1.048 19 K CA 1.801 58.089 56.287 0.001 0.000 0.927 19 K CB -0.221 32.301 32.500 0.036 0.000 0.712 19 K HN 0.302 nan 8.250 nan 0.000 0.441 20 S N 0.777 116.468 115.700 -0.014 0.000 2.383 20 S HA -0.097 4.371 4.470 -0.005 0.000 0.227 20 S C 2.129 176.610 174.600 -0.198 0.000 1.026 20 S CA 1.061 59.218 58.200 -0.072 0.000 0.981 20 S CB -0.184 63.073 63.200 0.095 0.000 0.818 20 S HN 0.427 nan 8.310 nan 0.000 0.472 21 A N 1.481 124.137 122.820 -0.273 0.000 1.902 21 A HA -0.022 4.295 4.320 -0.005 0.000 0.217 21 A C 2.114 179.382 177.584 -0.526 0.000 1.181 21 A CA 1.157 52.754 52.037 -0.733 0.000 0.623 21 A CB -0.705 17.594 19.000 -1.167 0.000 0.818 21 A HN 0.441 nan 8.150 nan 0.000 0.443 22 L N -0.694 120.353 121.223 -0.294 0.000 2.027 22 L HA -0.151 4.186 4.340 -0.005 0.000 0.206 22 L C 2.571 179.385 176.870 -0.094 0.000 1.074 22 L CA 1.093 55.849 54.840 -0.140 0.000 0.745 22 L CB -0.511 41.529 42.059 -0.033 0.000 0.898 22 L HN 0.250 nan 8.230 nan 0.000 0.433 23 V N -0.723 119.114 119.914 -0.128 0.000 2.287 23 V HA -0.270 3.848 4.120 -0.005 0.000 0.248 23 V C 2.364 178.242 176.094 -0.360 0.000 1.053 23 V CA 1.659 63.811 62.300 -0.247 0.000 1.027 23 V CB -0.321 31.348 31.823 -0.257 0.000 0.646 23 V HN 0.211 nan 8.190 nan 0.000 0.447 24 V N -0.208 119.502 119.914 -0.340 0.000 2.515 24 V HA -0.213 3.905 4.120 -0.005 0.000 0.250 24 V C 2.560 178.542 176.094 -0.186 0.000 1.058 24 V CA 2.085 64.213 62.300 -0.287 0.000 1.064 24 V CB -0.751 30.979 31.823 -0.154 0.000 0.675 24 V HN 0.476 nan 8.190 nan 0.000 0.461 25 R N 0.049 120.451 120.500 -0.164 0.000 2.081 25 R HA -0.194 4.143 4.340 -0.005 0.000 0.235 25 R C 2.085 178.299 176.300 -0.142 0.000 1.131 25 R CA 1.926 57.960 56.100 -0.110 0.000 0.960 25 R CB -0.699 29.534 30.300 -0.111 0.000 0.856 25 R HN 0.452 nan 8.270 nan 0.000 0.436 26 F N 0.451 120.184 119.950 -0.361 0.000 2.102 26 F HA -0.100 4.424 4.527 -0.005 0.000 0.298 26 F C 1.592 177.080 175.800 -0.519 0.000 1.105 26 F CA 1.613 59.305 58.000 -0.514 0.000 1.239 26 F CB -0.349 38.060 39.000 -0.984 0.000 0.991 26 F HN 0.018 nan 8.300 nan 0.000 0.474 27 L N -0.504 120.289 121.223 -0.716 0.000 2.109 27 L HA -0.122 4.215 4.340 -0.005 0.000 0.207 27 L C 2.233 178.858 176.870 -0.408 0.000 1.086 27 L CA 1.798 56.198 54.840 -0.734 0.000 0.760 27 L CB -0.908 40.832 42.059 -0.531 0.000 0.910 27 L HN 0.371 nan 8.230 nan 0.000 0.437 28 T N -6.169 108.224 114.554 -0.267 0.000 3.010 28 T HA 0.119 4.466 4.350 -0.005 0.000 0.257 28 T C 0.677 175.322 174.700 -0.093 0.000 1.020 28 T CA -0.393 61.634 62.100 -0.123 0.000 0.938 28 T CB 0.403 69.253 68.868 -0.031 0.000 1.049 28 T HN 0.042 nan 8.240 nan 0.000 0.522 29 K N 1.270 121.591 120.400 -0.131 0.000 3.160 29 K HA -0.167 4.150 4.320 -0.005 0.000 0.280 29 K C 0.103 176.681 176.600 -0.037 0.000 1.154 29 K CA 1.246 57.478 56.287 -0.091 0.000 0.822 29 K CB -2.219 30.228 32.500 -0.089 0.000 1.239 29 K HN 0.929 nan 8.250 nan 0.000 0.489 30 R N -1.854 118.645 120.500 -0.002 0.000 2.728 30 R HA 0.652 4.989 4.340 -0.005 0.000 0.274 30 R C -1.479 174.917 176.300 0.159 0.000 1.030 30 R CA -1.106 55.019 56.100 0.041 0.000 0.876 30 R CB 0.932 31.234 30.300 0.004 0.000 1.259 30 R HN -0.071 nan 8.270 nan 0.000 0.468 31 F N 2.495 122.407 119.950 -0.063 0.000 2.941 31 F HA 0.434 4.963 4.527 0.004 0.000 0.359 31 F C -0.438 175.307 175.800 -0.092 0.000 1.231 31 F CA -1.312 56.662 58.000 -0.043 0.000 1.089 31 F CB 1.114 40.096 39.000 -0.031 0.000 1.407 31 F HN 0.670 nan 8.300 nan 0.000 0.538 32 I N 1.009 121.354 120.570 -0.375 0.000 4.730 32 I HA 0.358 4.526 4.170 -0.005 0.000 0.332 32 I C -0.715 174.982 176.117 -0.701 0.000 1.299 32 I CA -0.071 60.859 61.300 -0.616 0.000 1.294 32 I CB 0.495 38.057 38.000 -0.731 0.000 1.317 32 I HN 0.176 nan 8.210 nan 0.000 0.457 33 W N 3.457 124.602 121.300 -0.259 0.000 2.702 33 W HA 0.504 5.161 4.660 -0.005 0.000 0.331 33 W C 0.022 176.482 176.519 -0.098 0.000 1.049 33 W CA -0.420 56.845 57.345 -0.134 0.000 1.230 33 W CB 1.540 31.000 29.460 0.001 0.000 1.408 33 W HN -0.084 nan 8.180 nan 0.000 0.492 34 E N 1.247 121.553 120.200 0.176 0.000 2.392 34 E HA 0.088 4.435 4.350 -0.005 0.000 0.256 34 E C -1.361 175.447 176.600 0.347 0.000 1.145 34 E CA -0.179 56.358 56.400 0.228 0.000 0.929 34 E CB 1.511 31.296 29.700 0.141 0.000 0.998 34 E HN 0.365 nan 8.360 nan 0.000 0.442 35 Y N 0.930 121.348 120.300 0.196 0.000 2.386 35 Y HA 0.082 4.628 4.550 -0.006 0.000 0.334 35 Y C -0.413 175.555 175.900 0.113 0.000 1.002 35 Y CA -1.017 57.176 58.100 0.155 0.000 1.068 35 Y CB 1.264 39.838 38.460 0.189 0.000 1.203 35 Y HN 0.369 nan 8.280 nan 0.000 0.443 36 D N 7.728 127.868 120.400 -0.433 0.000 2.662 36 D HA -0.046 4.591 4.640 -0.005 0.000 0.233 36 D C -1.723 174.451 176.300 -0.210 0.000 1.129 36 D CA -0.302 53.505 54.000 -0.320 0.000 0.851 36 D CB 1.534 42.106 40.800 -0.380 0.000 1.152 36 D HN 0.438 nan 8.370 nan 0.000 0.507 37 P HA -0.096 nan 4.420 nan 0.000 0.222 37 P C 1.105 178.419 177.300 0.023 0.000 1.147 37 P CA 1.188 64.310 63.100 0.036 0.000 0.790 37 P CB 0.085 31.811 31.700 0.044 0.000 0.780 38 T N -4.724 109.815 114.554 -0.026 0.000 3.060 38 T HA 0.158 4.506 4.350 -0.005 0.000 0.249 38 T C 0.629 175.319 174.700 -0.018 0.000 1.079 38 T CA -0.064 62.030 62.100 -0.011 0.000 1.013 38 T CB -0.568 68.287 68.868 -0.020 0.000 0.975 38 T HN -0.052 nan 8.240 nan 0.000 0.518 39 L N 2.125 123.311 121.223 -0.062 0.000 2.319 39 L HA 0.463 4.801 4.340 -0.005 0.000 0.280 39 L C 0.158 177.076 176.870 0.079 0.000 1.099 39 L CA -0.446 54.368 54.840 -0.043 0.000 0.828 39 L CB 1.104 43.046 42.059 -0.194 0.000 1.150 39 L HN 0.330 nan 8.230 nan 0.000 0.442 40 E N 3.100 123.326 120.200 0.043 0.000 2.171 40 E HA 0.556 4.903 4.350 -0.005 0.000 0.271 40 E C -1.115 175.466 176.600 -0.032 0.000 0.916 40 E CA -0.450 55.962 56.400 0.021 0.000 0.774 40 E CB 1.474 31.174 29.700 0.001 0.000 1.128 40 E HN 0.621 nan 8.360 nan 0.000 0.403 41 S N 2.061 117.715 115.700 -0.078 0.000 2.596 41 S HA 0.534 5.001 4.470 -0.005 0.000 0.270 41 S C -0.891 173.526 174.600 -0.305 0.000 1.155 41 S CA -0.965 57.109 58.200 -0.210 0.000 0.827 41 S CB 1.824 64.860 63.200 -0.272 0.000 1.130 41 S HN 0.330 nan 8.310 nan 0.000 0.467 42 T N 2.161 116.490 114.554 -0.374 0.000 2.797 42 T HA 0.604 4.951 4.350 -0.005 0.000 0.279 42 T C -1.573 172.915 174.700 -0.353 0.000 0.991 42 T CA -0.191 61.738 62.100 -0.285 0.000 0.979 42 T CB 0.376 69.103 68.868 -0.235 0.000 0.943 42 T HN 0.533 nan 8.240 nan 0.000 0.444 43 Y N 1.197 121.498 120.300 0.001 0.000 2.409 43 Y HA 0.596 5.143 4.550 -0.005 0.000 0.339 43 Y C 0.626 176.571 175.900 0.074 0.000 1.033 43 Y CA -1.122 56.991 58.100 0.022 0.000 1.094 43 Y CB 1.536 39.995 38.460 -0.003 0.000 1.210 43 Y HN 0.375 nan 8.280 nan 0.000 0.456 44 R N 1.531 122.169 120.500 0.229 0.000 2.460 44 R HA 0.468 4.805 4.340 -0.005 0.000 0.303 44 R C -1.681 174.756 176.300 0.229 0.000 0.968 44 R CA -0.798 55.420 56.100 0.196 0.000 0.889 44 R CB 0.847 31.221 30.300 0.122 0.000 1.123 44 R HN 0.846 nan 8.270 nan 0.000 0.455 45 H N 1.339 120.465 119.070 0.094 0.000 2.865 45 H HA 0.246 4.799 4.556 -0.004 0.000 0.362 45 H C -1.445 173.914 175.328 0.052 0.000 1.114 45 H CA -0.487 55.593 56.048 0.053 0.000 1.208 45 H CB 1.541 31.337 29.762 0.056 0.000 1.727 45 H HN 0.466 nan 8.280 nan 0.000 0.534 46 Q N 2.836 122.401 119.800 -0.390 0.000 2.293 46 Q HA 0.757 5.094 4.340 -0.005 0.000 0.261 46 Q C -1.241 174.507 176.000 -0.419 0.000 0.960 46 Q CA -1.075 54.564 55.803 -0.274 0.000 0.882 46 Q CB 2.430 31.064 28.738 -0.174 0.000 1.275 46 Q HN 0.681 nan 8.270 nan 0.000 0.445 47 A N 1.592 124.305 122.820 -0.179 0.000 2.475 47 A HA 0.617 4.934 4.320 -0.005 0.000 0.301 47 A C -0.691 176.805 177.584 -0.146 0.000 1.059 47 A CA -0.719 51.250 52.037 -0.113 0.000 0.710 47 A CB 1.665 20.721 19.000 0.092 0.000 1.288 47 A HN 0.571 nan 8.150 nan 0.000 0.408 48 T N 2.325 116.806 114.554 -0.122 0.000 2.737 48 T HA 0.479 4.826 4.350 -0.005 0.000 0.296 48 T C -0.147 174.410 174.700 -0.237 0.000 0.922 48 T CA 0.640 62.662 62.100 -0.129 0.000 1.079 48 T CB -0.476 68.355 68.868 -0.063 0.000 0.892 48 T HN 0.378 nan 8.240 nan 0.000 0.514 49 I N 3.774 124.188 120.570 -0.261 0.000 2.418 49 I HA 0.258 4.425 4.170 -0.005 0.000 0.287 49 I C 0.180 176.218 176.117 -0.131 0.000 1.008 49 I CA -0.687 60.425 61.300 -0.314 0.000 1.104 49 I CB 1.625 39.391 38.000 -0.390 0.000 1.264 49 I HN 0.590 nan 8.210 nan 0.000 0.438 50 D N 3.608 123.968 120.400 -0.066 0.000 3.996 50 D HA -0.351 4.286 4.640 -0.005 0.000 0.140 50 D C 1.254 177.538 176.300 -0.027 0.000 0.829 50 D CA 1.983 55.969 54.000 -0.024 0.000 1.111 50 D CB -0.711 40.078 40.800 -0.018 0.000 0.516 50 D HN 0.708 nan 8.370 nan 0.000 0.517 51 D N 0.489 120.873 120.400 -0.026 0.000 2.103 51 D HA 0.141 4.778 4.640 -0.005 0.000 0.199 51 D C 1.027 177.306 176.300 -0.035 0.000 0.978 51 D CA 2.258 56.244 54.000 -0.023 0.000 0.829 51 D CB -0.275 40.514 40.800 -0.018 0.000 0.981 51 D HN 0.563 nan 8.370 nan 0.000 0.464 52 E N -1.326 118.846 120.200 -0.047 0.000 2.222 52 E HA 0.515 4.862 4.350 -0.005 0.000 0.267 52 E C -0.159 176.400 176.600 -0.069 0.000 0.963 52 E CA -0.453 55.917 56.400 -0.049 0.000 0.837 52 E CB 1.066 30.741 29.700 -0.041 0.000 1.183 52 E HN 0.661 nan 8.360 nan 0.000 0.403 53 V N 1.552 121.430 119.914 -0.060 0.000 2.555 53 V HA 0.448 4.566 4.120 -0.005 0.000 0.286 53 V C -0.536 175.519 176.094 -0.064 0.000 1.044 53 V CA -0.039 62.219 62.300 -0.070 0.000 1.026 53 V CB 0.717 32.505 31.823 -0.060 0.000 0.981 53 V HN 0.727 nan 8.190 nan 0.000 0.480 54 V N 6.199 126.070 119.914 -0.073 0.000 2.540 54 V HA 0.498 4.615 4.120 -0.005 0.000 0.302 54 V C 0.087 176.169 176.094 -0.019 0.000 1.035 54 V CA -0.402 61.871 62.300 -0.046 0.000 0.873 54 V CB 2.311 34.101 31.823 -0.055 0.000 0.992 54 V HN 0.957 nan 8.190 nan 0.000 0.428 55 S N 6.571 122.270 115.700 -0.001 0.000 2.462 55 S HA 0.756 5.223 4.470 -0.005 0.000 0.294 55 S C -0.285 174.350 174.600 0.059 0.000 1.144 55 S CA -0.615 57.600 58.200 0.024 0.000 1.088 55 S CB 0.979 64.188 63.200 0.016 0.000 1.009 55 S HN 0.763 nan 8.310 nan 0.000 0.484 56 M N 1.462 121.132 119.600 0.116 0.000 2.572 56 M HA 0.665 5.142 4.480 -0.005 0.000 0.299 56 M C -1.338 175.070 176.300 0.179 0.000 1.205 56 M CA -0.668 54.716 55.300 0.140 0.000 0.876 56 M CB 2.012 34.726 32.600 0.190 0.000 1.728 56 M HN 0.334 nan 8.290 nan 0.000 0.458 57 E N 2.490 122.801 120.200 0.185 0.000 2.187 57 E HA 0.659 5.006 4.350 -0.005 0.000 0.268 57 E C -1.493 175.306 176.600 0.332 0.000 0.896 57 E CA -0.639 55.930 56.400 0.281 0.000 0.766 57 E CB 3.007 32.950 29.700 0.406 0.000 1.142 57 E HN 0.653 nan 8.360 nan 0.000 0.408 58 I N 3.689 124.446 120.570 0.310 0.000 2.418 58 I HA 0.215 4.382 4.170 -0.005 0.000 0.287 58 I C -0.914 175.340 176.117 0.228 0.000 1.008 58 I CA -0.926 60.538 61.300 0.274 0.000 1.104 58 I CB 1.340 39.458 38.000 0.197 0.000 1.264 58 I HN 0.265 nan 8.210 nan 0.000 0.438 59 L N 6.434 127.754 121.223 0.163 0.000 2.257 59 L HA 0.434 4.771 4.340 -0.005 0.000 0.290 59 L C -0.466 176.357 176.870 -0.078 0.000 1.044 59 L CA 0.147 54.941 54.840 -0.076 0.000 0.810 59 L CB 0.906 42.794 42.059 -0.286 0.000 1.193 59 L HN 0.461 nan 8.230 nan 0.000 0.425 60 D N 3.445 123.821 120.400 -0.041 0.000 2.428 60 D HA 0.257 4.894 4.640 -0.005 0.000 0.221 60 D C -0.207 176.040 176.300 -0.089 0.000 1.123 60 D CA -0.159 53.834 54.000 -0.011 0.000 0.869 60 D CB 0.758 41.639 40.800 0.134 0.000 1.032 60 D HN 0.687 nan 8.370 nan 0.000 0.506 61 T N 0.414 114.859 114.554 -0.182 0.000 2.882 61 T HA 0.658 5.005 4.350 -0.005 0.000 0.287 61 T C 0.721 175.415 174.700 -0.010 0.000 1.014 61 T CA -0.259 61.741 62.100 -0.167 0.000 1.049 61 T CB 1.947 70.641 68.868 -0.291 0.000 1.001 61 T HN 0.278 nan 8.240 nan 0.000 0.525 62 A N 2.085 124.931 122.820 0.044 0.000 2.083 62 A HA 0.757 5.074 4.320 -0.005 0.000 0.210 62 A C 1.462 179.104 177.584 0.096 0.000 2.137 62 A CA 0.166 52.250 52.037 0.077 0.000 1.008 62 A CB -0.623 18.419 19.000 0.070 0.000 1.306 62 A HN 1.194 nan 8.150 nan 0.000 0.632 63 G N 0.247 109.105 108.800 0.097 0.000 2.340 63 G HA2 0.399 4.356 3.960 -0.005 0.000 0.245 63 G HA3 0.399 4.356 3.960 -0.005 0.000 0.245 63 G C 0.014 175.002 174.900 0.146 0.000 1.294 63 G CA -0.134 45.028 45.100 0.104 0.000 0.896 63 G HN 0.303 nan 8.290 nan 0.000 0.522 64 Q N 1.161 121.044 119.800 0.138 0.000 2.220 64 Q HA 0.082 4.419 4.340 -0.005 0.000 0.205 64 Q C 0.219 176.292 176.000 0.121 0.000 0.865 64 Q CA 0.084 55.990 55.803 0.170 0.000 0.960 64 Q CB 0.645 29.479 28.738 0.159 0.000 1.097 64 Q HN 0.727 nan 8.270 nan 0.000 0.493 65 E N 1.199 121.457 120.200 0.096 0.000 2.398 65 E HA 0.174 4.522 4.350 -0.005 0.000 0.263 65 E C 0.043 176.675 176.600 0.053 0.000 1.046 65 E CA 0.360 56.796 56.400 0.061 0.000 0.908 65 E CB 0.279 30.008 29.700 0.049 0.000 0.963 65 E HN 0.268 nan 8.360 nan 0.000 0.431 66 D N 2.288 122.703 120.400 0.025 0.000 2.416 66 D HA 0.295 4.933 4.640 -0.005 0.000 0.240 66 D C 0.078 176.382 176.300 0.006 0.000 1.250 66 D CA -0.065 53.939 54.000 0.006 0.000 0.967 66 D CB -0.299 nan 40.800 nan 0.000 1.059 66 D HN 0.377 nan 8.370 nan 0.000 0.512 67 T N -2.908 111.653 114.554 0.011 0.000 2.888 67 T HA 0.516 4.863 4.350 -0.005 0.000 0.288 67 T C 1.574 176.268 174.700 -0.010 0.000 1.063 67 T CA -0.140 61.961 62.100 0.002 0.000 1.010 67 T CB 1.173 70.045 68.868 0.007 0.000 1.214 67 T HN 0.527 nan 8.240 nan 0.000 0.533 68 I N -1.678 118.882 120.570 -0.017 0.000 2.394 68 I HA -0.101 4.066 4.170 -0.005 0.000 0.251 68 I C 2.490 178.576 176.117 -0.051 0.000 1.136 68 I CA 1.325 62.611 61.300 -0.024 0.000 1.425 68 I CB -0.918 37.072 38.000 -0.018 0.000 1.079 68 I HN 0.595 nan 8.210 nan 0.000 0.425 69 Q N 1.805 121.559 119.800 -0.078 0.000 2.084 69 Q HA -0.221 4.116 4.340 -0.005 0.000 0.202 69 Q C 2.574 178.398 176.000 -0.293 0.000 0.978 69 Q CA 2.045 57.737 55.803 -0.186 0.000 0.844 69 Q CB -0.716 27.931 28.738 -0.152 0.000 0.898 69 Q HN 0.709 nan 8.270 nan 0.000 0.426 70 R N -0.313 120.133 120.500 -0.090 0.000 2.081 70 R HA -0.151 4.186 4.340 -0.005 0.000 0.235 70 R C 2.585 178.941 176.300 0.094 0.000 1.131 70 R CA 1.994 58.139 56.100 0.076 0.000 0.960 70 R CB -0.449 29.936 30.300 0.141 0.000 0.856 70 R HN 0.663 nan 8.270 nan 0.000 0.436 71 E N -0.169 120.045 120.200 0.025 0.000 2.110 71 E HA -0.113 4.235 4.350 -0.005 0.000 0.193 71 E C 1.927 178.578 176.600 0.086 0.000 0.988 71 E CA 1.325 57.748 56.400 0.039 0.000 0.804 71 E CB -1.331 28.375 29.700 0.010 0.000 0.745 71 E HN 0.673 nan 8.360 nan 0.000 0.458 72 G N -0.117 108.703 108.800 0.033 0.000 2.440 72 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.218 72 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.218 72 G C 1.693 176.729 174.900 0.227 0.000 1.154 72 G CA 1.160 46.301 45.100 0.069 0.000 0.767 72 G HN 0.608 nan 8.290 nan 0.000 0.552 73 H N 0.126 119.345 119.070 0.249 0.000 2.387 73 H HA 0.065 4.618 4.556 -0.004 0.000 0.299 73 H C 2.703 178.383 175.328 0.587 0.000 1.090 73 H CA 1.219 57.488 56.048 0.367 0.000 1.332 73 H CB -0.351 29.631 29.762 0.366 0.000 1.386 73 H HN 0.360 nan 8.280 nan 0.000 0.516 74 M N -0.189 119.770 119.600 0.597 0.000 2.254 74 M HA -0.086 4.391 4.480 -0.005 0.000 0.265 74 M C 2.324 178.898 176.300 0.457 0.000 1.066 74 M CA 1.192 56.792 55.300 0.500 0.000 1.123 74 M CB -0.050 32.615 32.600 0.108 0.000 1.388 74 M HN 0.115 nan 8.290 nan 0.000 0.425 75 R N -0.897 119.806 120.500 0.339 0.000 2.092 75 R HA -0.174 4.164 4.340 -0.005 0.000 0.231 75 R C 1.977 178.462 176.300 0.308 0.000 1.119 75 R CA 1.600 57.860 56.100 0.265 0.000 0.970 75 R CB -0.357 30.057 30.300 0.190 0.000 0.864 75 R HN 0.510 nan 8.270 nan 0.000 0.440 76 W N 1.776 123.197 121.300 0.202 0.000 2.381 76 W HA 0.034 4.691 4.660 -0.004 0.000 0.301 76 W C 0.878 177.474 176.519 0.129 0.000 1.205 76 W CA 1.084 58.523 57.345 0.157 0.000 1.285 76 W CB -0.387 29.175 29.460 0.171 0.000 1.133 76 W HN -0.054 nan 8.180 nan 0.000 0.521 77 G N 0.800 109.747 108.800 0.245 0.000 2.483 77 G HA2 0.114 4.072 3.960 -0.005 0.000 0.248 77 G HA3 0.114 4.072 3.960 -0.005 0.000 0.248 77 G C 0.132 174.817 174.900 -0.359 0.000 1.248 77 G CA -0.222 44.710 45.100 -0.281 0.000 0.838 77 G HN 0.418 nan 8.290 nan 0.000 0.566 78 E N 0.651 120.519 120.200 -0.552 0.000 2.330 78 E HA 0.174 4.521 4.350 -0.005 0.000 0.200 78 E C 1.221 177.615 176.600 -0.343 0.000 0.922 78 E CA 0.283 56.491 56.400 -0.320 0.000 0.935 78 E CB 0.828 30.367 29.700 -0.268 0.000 0.917 78 E HN 0.533 nan 8.360 nan 0.000 0.491 79 G N 0.436 108.889 108.800 -0.577 0.000 2.571 79 G HA2 0.570 4.527 3.960 -0.005 0.000 0.304 79 G HA3 0.570 4.527 3.960 -0.005 0.000 0.304 79 G C -1.350 173.130 174.900 -0.700 0.000 1.314 79 G CA -0.533 44.316 45.100 -0.418 0.000 0.975 79 G HN -0.068 nan 8.290 nan 0.000 0.485 80 F N 0.472 120.463 119.950 0.068 0.000 2.556 80 F HA 0.509 5.033 4.527 -0.005 0.000 0.314 80 F C -0.048 175.795 175.800 0.071 0.000 1.106 80 F CA -0.952 57.126 58.000 0.129 0.000 0.911 80 F CB 2.815 41.931 39.000 0.192 0.000 1.190 80 F HN 0.256 nan 8.300 nan 0.000 0.448 81 V N 4.717 124.759 119.914 0.213 0.000 2.347 81 V HA 0.385 4.502 4.120 -0.005 0.000 0.280 81 V C -0.222 175.991 176.094 0.198 0.000 1.021 81 V CA -0.690 61.663 62.300 0.087 0.000 0.847 81 V CB 1.353 33.111 31.823 -0.108 0.000 0.990 81 V HN 0.540 nan 8.190 nan 0.000 0.444 82 L N 5.839 127.180 121.223 0.197 0.000 2.265 82 L HA 0.590 4.928 4.340 -0.005 0.000 0.289 82 L C -0.521 176.474 176.870 0.208 0.000 1.033 82 L CA -0.571 54.403 54.840 0.223 0.000 0.814 82 L CB 1.611 43.783 42.059 0.189 0.000 1.203 82 L HN 0.363 nan 8.230 nan 0.000 0.423 83 V N 3.896 123.928 119.914 0.198 0.000 2.459 83 V HA 0.454 4.572 4.120 -0.005 0.000 0.295 83 V C -0.500 175.742 176.094 0.247 0.000 1.029 83 V CA -0.636 61.753 62.300 0.148 0.000 0.874 83 V CB 1.400 33.264 31.823 0.069 0.000 0.985 83 V HN 0.625 nan 8.190 nan 0.000 0.438 84 Y N 1.047 121.440 120.300 0.154 0.000 2.662 84 Y HA 0.850 5.397 4.550 -0.004 0.000 0.335 84 Y C -0.781 175.203 175.900 0.140 0.000 1.066 84 Y CA -1.514 56.688 58.100 0.169 0.000 1.116 84 Y CB 1.486 40.102 38.460 0.260 0.000 1.308 84 Y HN 0.508 nan 8.280 nan 0.000 0.502 85 D N 1.320 121.860 120.400 0.232 0.000 2.344 85 D HA 0.192 4.829 4.640 -0.005 0.000 0.239 85 D C 0.645 177.066 176.300 0.202 0.000 1.064 85 D CA -0.720 53.341 54.000 0.101 0.000 0.829 85 D CB 1.405 42.276 40.800 0.119 0.000 1.129 85 D HN 0.769 nan 8.370 nan 0.000 0.506 86 I N 1.386 122.002 120.570 0.076 0.000 2.916 86 I HA -0.057 4.110 4.170 -0.005 0.000 0.267 86 I C 1.390 177.570 176.117 0.105 0.000 1.263 86 I CA 1.261 62.647 61.300 0.143 0.000 1.471 86 I CB -0.442 37.596 38.000 0.063 0.000 1.089 86 I HN 0.344 nan 8.210 nan 0.000 0.468 87 T N -3.053 111.554 114.554 0.089 0.000 3.086 87 T HA 0.113 4.460 4.350 -0.005 0.000 0.250 87 T C 0.390 175.139 174.700 0.083 0.000 1.074 87 T CA -0.107 62.036 62.100 0.071 0.000 0.988 87 T CB -0.317 68.587 68.868 0.060 0.000 0.988 87 T HN 0.403 nan 8.240 nan 0.000 0.530 88 D N 0.698 121.170 120.400 0.120 0.000 2.389 88 D HA 0.316 4.954 4.640 -0.005 0.000 0.256 88 D C 0.900 177.291 176.300 0.152 0.000 1.239 88 D CA -0.721 53.354 54.000 0.124 0.000 0.925 88 D CB 1.581 42.459 40.800 0.131 0.000 1.145 88 D HN 0.058 nan 8.370 nan 0.000 0.542 89 R N 2.235 122.798 120.500 0.105 0.000 2.096 89 R HA -0.048 4.289 4.340 -0.005 0.000 0.235 89 R C 1.943 178.335 176.300 0.152 0.000 1.127 89 R CA 2.028 58.194 56.100 0.110 0.000 0.968 89 R CB -0.292 30.047 30.300 0.064 0.000 0.861 89 R HN 0.467 nan 8.270 nan 0.000 0.440 90 G N -0.435 108.435 108.800 0.115 0.000 2.442 90 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.219 90 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.219 90 G C 1.460 176.429 174.900 0.114 0.000 1.141 90 G CA 1.007 46.165 45.100 0.097 0.000 0.763 90 G HN 0.534 nan 8.290 nan 0.000 0.554 91 S N 0.013 115.808 115.700 0.158 0.000 2.402 91 S HA -0.060 4.407 4.470 -0.005 0.000 0.229 91 S C 2.124 176.851 174.600 0.211 0.000 1.021 91 S CA 1.211 59.526 58.200 0.191 0.000 0.974 91 S CB -0.466 62.876 63.200 0.236 0.000 0.800 91 S HN 0.301 nan 8.310 nan 0.000 0.484 92 F N 2.628 122.580 119.950 0.004 0.000 2.186 92 F HA 0.103 4.627 4.527 -0.005 0.000 0.299 92 F C 2.193 177.891 175.800 -0.171 0.000 1.090 92 F CA 1.527 59.374 58.000 -0.254 0.000 1.307 92 F CB -0.395 38.371 39.000 -0.390 0.000 1.019 92 F HN 0.228 nan 8.300 nan 0.000 0.489 93 E N -0.125 120.042 120.200 -0.054 0.000 2.338 93 E HA -0.160 4.187 4.350 -0.005 0.000 0.197 93 E C 1.708 178.231 176.600 -0.127 0.000 1.007 93 E CA 0.945 57.266 56.400 -0.131 0.000 0.849 93 E CB -0.171 29.521 29.700 -0.013 0.000 0.774 93 E HN 0.607 nan 8.360 nan 0.000 0.506 94 E N 0.189 120.346 120.200 -0.072 0.000 2.435 94 E HA -0.056 4.291 4.350 -0.005 0.000 0.195 94 E C 1.864 178.416 176.600 -0.079 0.000 1.029 94 E CA 0.167 56.539 56.400 -0.047 0.000 0.865 94 E CB 0.408 30.119 29.700 0.018 0.000 0.833 94 E HN 0.096 nan 8.360 nan 0.000 0.510 95 V N 1.252 121.081 119.914 -0.142 0.000 2.323 95 V HA -0.221 3.896 4.120 -0.005 0.000 0.244 95 V C 2.193 178.196 176.094 -0.152 0.000 1.041 95 V CA 1.161 63.383 62.300 -0.130 0.000 1.025 95 V CB -0.283 31.424 31.823 -0.194 0.000 0.656 95 V HN 0.227 nan 8.190 nan 0.000 0.451 96 L N 0.793 121.893 121.223 -0.206 0.000 2.046 96 L HA -0.032 4.305 4.340 -0.005 0.000 0.208 96 L C -0.161 176.631 176.870 -0.130 0.000 1.077 96 L CA 2.347 57.087 54.840 -0.167 0.000 0.747 96 L CB -1.794 40.154 42.059 -0.184 0.000 0.896 96 L HN 0.258 nan 8.230 nan 0.000 0.432 97 P HA -0.178 nan 4.420 nan 0.000 0.216 97 P C 2.197 179.425 177.300 -0.120 0.000 1.150 97 P CA 1.408 64.446 63.100 -0.103 0.000 0.837 97 P CB 0.003 31.653 31.700 -0.084 0.000 0.786 98 L N -0.682 120.462 121.223 -0.132 0.000 2.012 98 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 98 L C 2.542 179.285 176.870 -0.213 0.000 1.073 98 L CA 1.626 56.354 54.840 -0.187 0.000 0.748 98 L CB -0.694 41.265 42.059 -0.167 0.000 0.891 98 L HN -0.089 nan 8.230 nan 0.000 0.431 99 K N 0.486 120.788 120.400 -0.163 0.000 2.074 99 K HA -0.206 4.111 4.320 -0.005 0.000 0.209 99 K C 1.793 178.306 176.600 -0.145 0.000 1.048 99 K CA 1.722 57.919 56.287 -0.151 0.000 0.926 99 K CB -0.278 32.158 32.500 -0.107 0.000 0.713 99 K HN 0.220 nan 8.250 nan 0.000 0.444 100 N N 0.610 119.235 118.700 -0.125 0.000 2.166 100 N HA -0.136 4.601 4.740 -0.005 0.000 0.186 100 N C 1.645 177.086 175.510 -0.115 0.000 1.019 100 N CA 1.470 54.457 53.050 -0.105 0.000 0.856 100 N CB -0.202 38.232 38.487 -0.089 0.000 0.993 100 N HN 0.213 nan 8.380 nan 0.000 0.426 101 I N 1.176 121.661 120.570 -0.142 0.000 2.202 101 I HA -0.176 3.992 4.170 -0.005 0.000 0.242 101 I C 2.267 178.276 176.117 -0.180 0.000 1.091 101 I CA 0.743 61.952 61.300 -0.151 0.000 1.368 101 I CB -1.017 36.877 38.000 -0.176 0.000 1.058 101 I HN 0.092 nan 8.210 nan 0.000 0.410 102 L N 0.410 121.482 121.223 -0.252 0.000 2.042 102 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 102 L C 2.307 179.069 176.870 -0.181 0.000 1.076 102 L CA 1.378 56.035 54.840 -0.304 0.000 0.749 102 L CB -0.678 41.104 42.059 -0.463 0.000 0.893 102 L HN 0.219 nan 8.230 nan 0.000 0.432 103 D N -0.533 119.785 120.400 -0.136 0.000 2.116 103 D HA -0.220 4.418 4.640 -0.005 0.000 0.193 103 D C 2.159 178.422 176.300 -0.062 0.000 0.998 103 D CA 1.494 55.445 54.000 -0.082 0.000 0.836 103 D CB -0.166 40.593 40.800 -0.069 0.000 0.951 103 D HN 0.200 nan 8.370 nan 0.000 0.449 104 E N 0.068 120.226 120.200 -0.069 0.000 2.077 104 E HA -0.111 4.236 4.350 -0.005 0.000 0.193 104 E C 2.338 178.914 176.600 -0.039 0.000 0.989 104 E CA 0.575 56.945 56.400 -0.050 0.000 0.800 104 E CB -0.439 29.229 29.700 -0.054 0.000 0.746 104 E HN 0.438 nan 8.360 nan 0.000 0.452 105 I N -0.002 120.537 120.570 -0.052 0.000 2.353 105 I HA -0.113 4.055 4.170 -0.005 0.000 0.248 105 I C 2.455 178.571 176.117 -0.001 0.000 1.119 105 I CA 1.104 62.389 61.300 -0.026 0.000 1.417 105 I CB -0.105 37.873 38.000 -0.035 0.000 1.078 105 I HN 0.069 nan 8.210 nan 0.000 0.421 106 K N 1.192 121.586 120.400 -0.009 0.000 2.459 106 K HA 0.027 4.344 4.320 -0.005 0.000 0.193 106 K C 0.670 177.279 176.600 0.014 0.000 1.030 106 K CA 0.068 56.368 56.287 0.022 0.000 1.026 106 K CB -0.351 32.170 32.500 0.036 0.000 0.809 106 K HN 0.258 nan 8.250 nan 0.000 0.504 107 K N 3.120 123.520 120.400 -0.001 0.000 2.550 107 K HA -0.077 4.240 4.320 -0.005 0.000 0.280 107 K C -1.436 175.168 176.600 0.006 0.000 0.987 107 K CA -0.337 55.949 56.287 -0.001 0.000 1.048 107 K CB 0.584 33.079 32.500 -0.008 0.000 0.879 107 K HN -0.099 nan 8.250 nan 0.000 0.491 108 P HA 0.029 nan 4.420 nan 0.000 0.255 108 P C -0.640 176.664 177.300 0.007 0.000 1.248 108 P CA -0.056 63.047 63.100 0.004 0.000 0.807 108 P CB 0.448 32.150 31.700 0.004 0.000 1.150 109 K N 0.668 121.076 120.400 0.013 0.000 2.168 109 K HA 0.196 4.513 4.320 -0.005 0.000 0.258 109 K C 0.585 177.197 176.600 0.019 0.000 1.010 109 K CA -0.564 55.733 56.287 0.018 0.000 0.929 109 K CB 0.177 32.692 32.500 0.026 0.000 0.998 109 K HN 0.154 nan 8.250 nan 0.000 0.479 110 N N 0.368 119.081 118.700 0.022 0.000 2.525 110 N HA 0.157 4.894 4.740 -0.005 0.000 0.271 110 N C -0.526 175.012 175.510 0.046 0.000 1.194 110 N CA -0.145 52.920 53.050 0.024 0.000 0.964 110 N CB 1.042 39.541 38.487 0.021 0.000 1.126 110 N HN 0.216 nan 8.380 nan 0.000 0.452 111 V N 2.006 121.948 119.914 0.046 0.000 2.583 111 V HA 0.108 4.225 4.120 -0.005 0.000 0.287 111 V C 0.520 176.685 176.094 0.118 0.000 1.051 111 V CA -0.020 62.334 62.300 0.091 0.000 1.010 111 V CB 1.265 33.103 31.823 0.025 0.000 0.988 111 V HN 0.574 nan 8.190 nan 0.000 0.478 112 T N 7.510 122.175 114.554 0.184 0.000 2.743 112 T HA 0.684 5.031 4.350 -0.005 0.000 0.292 112 T C -0.365 174.463 174.700 0.213 0.000 0.972 112 T CA -0.204 61.983 62.100 0.144 0.000 0.967 112 T CB 0.373 69.292 68.868 0.085 0.000 0.926 112 T HN 0.649 nan 8.240 nan 0.000 0.459 113 L N 2.096 123.415 121.223 0.158 0.000 2.568 113 L HA 0.874 5.212 4.340 -0.005 0.000 0.257 113 L C -1.421 175.524 176.870 0.125 0.000 1.024 113 L CA -1.475 53.473 54.840 0.181 0.000 0.854 113 L CB 1.844 44.020 42.059 0.195 0.000 1.460 113 L HN 0.655 nan 8.230 nan 0.000 0.409 114 I N -0.453 120.193 120.570 0.125 0.000 2.934 114 I HA 0.712 4.879 4.170 -0.005 0.000 0.306 114 I C -1.669 174.549 176.117 0.169 0.000 1.110 114 I CA -1.069 60.317 61.300 0.144 0.000 1.019 114 I CB 2.260 40.353 38.000 0.155 0.000 1.227 114 I HN 0.633 nan 8.210 nan 0.000 0.434 115 L N 4.944 126.306 121.223 0.231 0.000 2.296 115 L HA 0.687 5.024 4.340 -0.005 0.000 0.286 115 L C -1.071 175.994 176.870 0.325 0.000 1.023 115 L CA -0.366 54.666 54.840 0.319 0.000 0.812 115 L CB 1.621 43.929 42.059 0.415 0.000 1.223 115 L HN 0.532 nan 8.230 nan 0.000 0.421 116 V N 4.597 124.640 119.914 0.215 0.000 2.407 116 V HA 0.606 4.723 4.120 -0.005 0.000 0.291 116 V C 0.486 176.465 176.094 -0.193 0.000 1.018 116 V CA -0.490 61.816 62.300 0.010 0.000 0.842 116 V CB 1.513 33.293 31.823 -0.071 0.000 0.996 116 V HN 0.895 nan 8.190 nan 0.000 0.426 117 G N 3.118 111.698 108.800 -0.367 0.000 2.404 117 G HA2 0.370 4.327 3.960 -0.005 0.000 0.316 117 G HA3 0.370 4.327 3.960 -0.005 0.000 0.316 117 G C -0.297 174.351 174.900 -0.419 0.000 1.074 117 G CA -0.270 44.327 45.100 -0.839 0.000 0.989 117 G HN 0.613 nan 8.290 nan 0.000 0.430 118 N N 1.288 119.778 118.700 -0.350 0.000 2.458 118 N HA 0.286 5.024 4.740 -0.005 0.000 0.271 118 N C 0.667 176.102 175.510 -0.125 0.000 1.210 118 N CA -0.483 52.455 53.050 -0.187 0.000 0.978 118 N CB 0.482 38.885 38.487 -0.139 0.000 1.206 118 N HN 0.508 nan 8.380 nan 0.000 0.536 119 K N -0.802 119.550 120.400 -0.080 0.000 3.251 119 K HA -0.177 4.140 4.320 -0.005 0.000 0.282 119 K C 0.320 176.898 176.600 -0.037 0.000 1.201 119 K CA 0.593 56.857 56.287 -0.038 0.000 0.827 119 K CB -2.067 30.427 32.500 -0.009 0.000 1.286 119 K HN 0.532 nan 8.250 nan 0.000 0.503 120 A N 1.582 124.369 122.820 -0.055 0.000 2.125 120 A HA -0.200 4.118 4.320 -0.005 0.000 0.219 120 A C 1.893 179.449 177.584 -0.047 0.000 1.156 120 A CA 1.789 53.797 52.037 -0.049 0.000 0.671 120 A CB -0.275 18.690 19.000 -0.059 0.000 0.794 120 A HN 0.621 nan 8.150 nan 0.000 0.459 121 D N 0.066 120.441 120.400 -0.041 0.000 2.310 121 D HA -0.097 4.540 4.640 -0.005 0.000 0.212 121 D C 0.927 177.195 176.300 -0.053 0.000 0.965 121 D CA 0.552 54.525 54.000 -0.044 0.000 0.879 121 D CB -0.324 40.463 40.800 -0.022 0.000 0.921 121 D HN 0.488 nan 8.370 nan 0.000 0.510 122 L N 1.164 122.367 121.223 -0.034 0.000 3.001 122 L HA 0.145 4.483 4.340 -0.005 0.000 0.234 122 L C 1.181 178.033 176.870 -0.031 0.000 1.321 122 L CA -0.364 54.464 54.840 -0.020 0.000 1.138 122 L CB 0.077 42.145 42.059 0.015 0.000 1.503 122 L HN -0.201 nan 8.230 nan 0.000 0.487 123 D N 0.103 120.444 120.400 -0.099 0.000 2.190 123 D HA -0.246 4.391 4.640 -0.005 0.000 0.200 123 D C 1.989 178.274 176.300 -0.026 0.000 0.992 123 D CA 1.512 55.454 54.000 -0.097 0.000 0.854 123 D CB 0.265 40.962 40.800 -0.173 0.000 0.936 123 D HN 0.325 nan 8.370 nan 0.000 0.462 124 H N -1.158 117.919 119.070 0.012 0.000 2.524 124 H HA 0.120 4.672 4.556 -0.006 0.000 0.282 124 H C 1.566 176.902 175.328 0.013 0.000 1.016 124 H CA 1.251 57.305 56.048 0.011 0.000 1.270 124 H CB -0.059 29.709 29.762 0.010 0.000 1.394 124 H HN 0.194 nan 8.280 nan 0.000 0.568 125 S N -0.165 115.607 115.700 0.120 0.000 2.602 125 S HA 0.122 4.590 4.470 -0.005 0.000 0.240 125 S C 0.797 175.431 174.600 0.057 0.000 0.992 125 S CA -0.692 57.555 58.200 0.078 0.000 0.971 125 S CB 0.590 63.831 63.200 0.068 0.000 0.855 125 S HN 0.155 nan 8.310 nan 0.000 0.481 126 R N 1.526 122.058 120.500 0.053 0.000 2.538 126 R HA 0.090 4.427 4.340 -0.005 0.000 0.282 126 R C 0.506 176.823 176.300 0.028 0.000 1.009 126 R CA 0.470 56.592 56.100 0.038 0.000 1.063 126 R CB 0.277 30.596 30.300 0.031 0.000 0.945 126 R HN 0.462 nan 8.270 nan 0.000 0.414 127 Q N 2.323 122.135 119.800 0.019 0.000 2.353 127 Q HA 0.143 4.480 4.340 -0.005 0.000 0.240 127 Q C -0.370 175.596 176.000 -0.056 0.000 0.868 127 Q CA 0.184 55.985 55.803 -0.003 0.000 0.944 127 Q CB 1.289 30.035 28.738 0.014 0.000 1.104 127 Q HN 0.381 nan 8.270 nan 0.000 0.531 128 V N 2.269 122.137 119.914 -0.077 0.000 2.384 128 V HA 0.222 4.339 4.120 -0.005 0.000 0.287 128 V C 0.151 176.171 176.094 -0.122 0.000 1.020 128 V CA -0.768 61.400 62.300 -0.220 0.000 0.850 128 V CB 1.496 33.083 31.823 -0.393 0.000 0.987 128 V HN 0.223 nan 8.190 nan 0.000 0.436 129 S N 2.989 118.608 115.700 -0.136 0.000 2.593 129 S HA 0.107 4.575 4.470 -0.005 0.000 0.269 129 S C 1.264 175.854 174.600 -0.016 0.000 1.334 129 S CA 0.230 58.397 58.200 -0.055 0.000 1.015 129 S CB 1.149 64.318 63.200 -0.052 0.000 0.912 129 S HN 0.719 nan 8.310 nan 0.000 0.541 130 T N 1.105 115.693 114.554 0.057 0.000 2.720 130 T HA -0.147 4.200 4.350 -0.005 0.000 0.268 130 T C 1.896 176.626 174.700 0.051 0.000 1.037 130 T CA 1.678 63.868 62.100 0.150 0.000 1.144 130 T CB -0.628 68.335 68.868 0.159 0.000 0.864 130 T HN 0.766 nan 8.240 nan 0.000 0.444 131 E N 1.171 121.369 120.200 -0.002 0.000 2.085 131 E HA -0.197 4.151 4.350 -0.005 0.000 0.194 131 E C 2.127 178.665 176.600 -0.103 0.000 0.994 131 E CA 1.587 57.961 56.400 -0.043 0.000 0.801 131 E CB -0.390 29.294 29.700 -0.027 0.000 0.743 131 E HN 0.779 nan 8.360 nan 0.000 0.453 132 E N -0.779 119.349 120.200 -0.120 0.000 2.110 132 E HA -0.085 4.262 4.350 -0.005 0.000 0.193 132 E C 2.349 178.868 176.600 -0.134 0.000 0.988 132 E CA 0.864 57.185 56.400 -0.131 0.000 0.804 132 E CB -0.452 29.098 29.700 -0.250 0.000 0.745 132 E HN 0.544 nan 8.360 nan 0.000 0.458 133 G N 1.261 109.894 108.800 -0.278 0.000 2.402 133 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.216 133 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.216 133 G C 1.300 175.541 174.900 -1.099 0.000 1.162 133 G CA 0.618 45.387 45.100 -0.552 0.000 0.777 133 G HN 0.196 nan 8.290 nan 0.000 0.539 134 E N 0.367 120.033 120.200 -0.890 0.000 2.058 134 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 134 E C 2.534 178.974 176.600 -0.267 0.000 0.997 134 E CA 1.027 57.121 56.400 -0.510 0.000 0.801 134 E CB -0.075 29.521 29.700 -0.173 0.000 0.746 134 E HN 0.358 nan 8.360 nan 0.000 0.450 135 K N 0.367 120.656 120.400 -0.184 0.000 2.097 135 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 135 K C 2.198 178.740 176.600 -0.097 0.000 1.049 135 K CA 0.774 57.000 56.287 -0.102 0.000 0.933 135 K CB -0.152 32.312 32.500 -0.061 0.000 0.717 135 K HN 0.043 nan 8.250 nan 0.000 0.442 136 L N 1.104 122.264 121.223 -0.104 0.000 2.056 136 L HA -0.095 4.242 4.340 -0.005 0.000 0.207 136 L C 2.187 178.991 176.870 -0.110 0.000 1.078 136 L CA 1.695 56.464 54.840 -0.118 0.000 0.749 136 L CB -0.662 41.301 42.059 -0.161 0.000 0.901 136 L HN 0.106 nan 8.230 nan 0.000 0.433 137 A N -1.504 121.240 122.820 -0.126 0.000 1.940 137 A HA -0.224 4.093 4.320 -0.005 0.000 0.219 137 A C 2.260 179.822 177.584 -0.037 0.000 1.176 137 A CA 2.341 54.351 52.037 -0.043 0.000 0.631 137 A CB -1.239 17.757 19.000 -0.006 0.000 0.814 137 A HN 0.519 nan 8.150 nan 0.000 0.446 138 T N -0.048 114.471 114.554 -0.057 0.000 2.684 138 T HA -0.133 4.215 4.350 -0.005 0.000 0.267 138 T C 1.789 176.466 174.700 -0.039 0.000 1.036 138 T CA 1.480 63.556 62.100 -0.041 0.000 1.148 138 T CB -0.273 68.569 68.868 -0.044 0.000 0.863 138 T HN 0.455 nan 8.240 nan 0.000 0.436 139 E N 0.906 121.074 120.200 -0.053 0.000 2.209 139 E HA -0.031 4.316 4.350 -0.005 0.000 0.196 139 E C 1.929 178.499 176.600 -0.051 0.000 0.993 139 E CA 0.771 57.137 56.400 -0.056 0.000 0.819 139 E CB -0.220 29.434 29.700 -0.077 0.000 0.745 139 E HN 0.500 nan 8.360 nan 0.000 0.477 140 L N -0.530 120.667 121.223 -0.043 0.000 2.585 140 L HA 0.244 4.581 4.340 -0.005 0.000 0.226 140 L C 0.825 177.689 176.870 -0.009 0.000 1.113 140 L CA 0.230 55.052 54.840 -0.029 0.000 0.876 140 L CB -0.022 42.027 42.059 -0.017 0.000 1.072 140 L HN -0.072 nan 8.230 nan 0.000 0.468 141 A N 0.441 123.256 122.820 -0.009 0.000 2.610 141 A HA -0.225 4.093 4.320 -0.005 0.000 0.299 141 A C 0.396 177.990 177.584 0.016 0.000 1.487 141 A CA 0.712 52.749 52.037 0.001 0.000 0.743 141 A CB -2.453 16.547 19.000 0.000 0.000 1.070 141 A HN 0.624 nan 8.150 nan 0.000 0.439 142 C N -2.395 116.919 119.300 0.024 0.000 3.285 142 C HA 0.987 5.445 4.460 -0.005 0.000 0.320 142 C C 0.679 175.691 174.990 0.037 0.000 1.411 142 C CA -0.457 58.586 59.018 0.043 0.000 1.429 142 C CB 1.199 28.980 27.740 0.068 0.000 1.812 142 C HN 2.248 nan 8.230 nan 0.000 0.454 143 A N 0.589 123.426 122.820 0.029 0.000 2.351 143 A HA 0.689 5.006 4.320 -0.005 0.000 0.257 143 A C -0.924 176.615 177.584 -0.076 0.000 1.087 143 A CA -0.041 51.951 52.037 -0.075 0.000 0.798 143 A CB 0.146 19.086 19.000 -0.099 0.000 1.033 143 A HN 1.457 nan 8.150 nan 0.000 0.488 144 F N 1.435 121.121 119.950 -0.440 0.000 2.520 144 F HA 0.722 5.246 4.527 -0.004 0.000 0.322 144 F C -1.603 173.832 175.800 -0.609 0.000 1.103 144 F CA -1.323 56.491 58.000 -0.309 0.000 0.926 144 F CB 1.381 40.308 39.000 -0.121 0.000 1.154 144 F HN 0.512 nan 8.300 nan 0.000 0.453 145 Y N 2.871 122.691 120.300 -0.800 0.000 2.492 145 Y HA 0.449 4.996 4.550 -0.005 0.000 0.346 145 Y C -0.538 174.792 175.900 -0.951 0.000 0.997 145 Y CA -1.042 56.601 58.100 -0.763 0.000 1.025 145 Y CB 1.898 40.134 38.460 -0.373 0.000 1.263 145 Y HN 0.492 nan 8.280 nan 0.000 0.454 146 E N 2.348 122.215 120.200 -0.554 0.000 2.191 146 E HA 0.689 5.036 4.350 -0.005 0.000 0.274 146 E C -0.955 175.542 176.600 -0.173 0.000 0.948 146 E CA -0.649 55.557 56.400 -0.323 0.000 0.802 146 E CB 1.665 31.246 29.700 -0.197 0.000 1.137 146 E HN 0.780 nan 8.360 nan 0.000 0.397 147 C N -0.183 119.026 119.300 -0.152 0.000 3.320 147 C HA 0.777 5.234 4.460 -0.005 0.000 0.335 147 C C -0.704 174.225 174.990 -0.101 0.000 1.430 147 C CA -0.944 58.005 59.018 -0.116 0.000 1.271 147 C CB 1.374 29.037 27.740 -0.129 0.000 1.609 147 C HN 0.593 nan 8.230 nan 0.000 0.457 148 S N -0.221 115.431 115.700 -0.081 0.000 2.779 148 S HA 0.627 5.095 4.470 -0.005 0.000 0.293 148 S C 0.697 175.256 174.600 -0.068 0.000 1.150 148 S CA 0.338 58.499 58.200 -0.065 0.000 1.057 148 S CB 1.257 64.434 63.200 -0.038 0.000 1.021 148 S HN 2.025 nan 8.310 nan 0.000 0.485 149 A N 3.743 126.496 122.820 -0.112 0.000 1.978 149 A HA -0.068 4.249 4.320 -0.005 0.000 0.220 149 A C 2.457 180.007 177.584 -0.056 0.000 1.170 149 A CA 1.857 53.785 52.037 -0.182 0.000 0.636 149 A CB -1.374 17.378 19.000 -0.414 0.000 0.810 149 A HN 1.016 nan 8.150 nan 0.000 0.448 150 C N -0.432 118.907 119.300 0.064 0.000 2.442 150 C HA -0.106 4.352 4.460 -0.005 0.000 0.279 150 C C 3.150 178.211 174.990 0.119 0.000 1.237 150 C CA 2.361 61.519 59.018 0.233 0.000 1.722 150 C CB -1.227 26.615 27.740 0.169 0.000 2.056 150 C HN 0.734 nan 8.230 nan 0.000 0.469 151 T N -3.012 111.569 114.554 0.046 0.000 3.057 151 T HA 0.307 4.654 4.350 -0.005 0.000 0.254 151 T C 1.543 176.244 174.700 0.001 0.000 1.094 151 T CA 1.454 63.564 62.100 0.016 0.000 1.088 151 T CB -0.147 68.719 68.868 -0.002 0.000 0.934 151 T HN 1.573 nan 8.240 nan 0.000 0.497 152 G N 0.668 109.464 108.800 -0.006 0.000 2.184 152 G HA2 -0.130 3.828 3.960 -0.005 0.000 0.264 152 G HA3 -0.130 3.828 3.960 -0.005 0.000 0.264 152 G C 0.099 174.978 174.900 -0.036 0.000 0.975 152 G CA 0.620 45.705 45.100 -0.024 0.000 0.642 152 G HN 1.172 nan 8.290 nan 0.000 0.536 153 E N -0.072 120.108 120.200 -0.035 0.000 2.413 153 E HA 0.586 4.933 4.350 -0.005 0.000 0.263 153 E C 1.908 178.476 176.600 -0.053 0.000 1.015 153 E CA 1.066 57.442 56.400 -0.039 0.000 0.916 153 E CB 0.169 29.847 29.700 -0.036 0.000 0.947 153 E HN 2.217 nan 8.360 nan 0.000 0.440 154 G N 1.375 110.144 108.800 -0.052 0.000 2.179 154 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.220 154 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.220 154 G C 0.569 175.418 174.900 -0.086 0.000 0.990 154 G CA 0.353 45.414 45.100 -0.064 0.000 0.646 154 G HN 1.378 nan 8.290 nan 0.000 0.517 155 N N -0.838 117.816 118.700 -0.077 0.000 2.708 155 N HA -0.165 4.572 4.740 -0.005 0.000 0.255 155 N C 1.427 176.853 175.510 -0.139 0.000 1.046 155 N CA 1.136 54.131 53.050 -0.092 0.000 0.715 155 N CB -1.103 37.339 38.487 -0.075 0.000 0.895 155 N HN 0.590 nan 8.380 nan 0.000 0.545 156 I N 0.111 120.621 120.570 -0.100 0.000 2.286 156 I HA -0.243 3.924 4.170 -0.005 0.000 0.248 156 I C 2.251 178.382 176.117 0.024 0.000 1.115 156 I CA 1.454 62.718 61.300 -0.060 0.000 1.392 156 I CB -0.179 37.826 38.000 0.009 0.000 1.065 156 I HN 0.270 nan 8.210 nan 0.000 0.418 157 T N 0.087 114.635 114.554 -0.010 0.000 2.684 157 T HA -0.164 4.183 4.350 -0.005 0.000 0.267 157 T C 1.808 176.289 174.700 -0.365 0.000 1.036 157 T CA 1.249 63.297 62.100 -0.087 0.000 1.148 157 T CB -0.165 68.546 68.868 -0.260 0.000 0.863 157 T HN 0.288 nan 8.240 nan 0.000 0.436 158 E N 0.711 120.747 120.200 -0.275 0.000 2.204 158 E HA 0.038 4.385 4.350 -0.005 0.000 0.194 158 E C 2.223 178.714 176.600 -0.182 0.000 0.989 158 E CA 0.430 56.722 56.400 -0.180 0.000 0.824 158 E CB -0.357 29.292 29.700 -0.084 0.000 0.756 158 E HN 0.533 nan 8.360 nan 0.000 0.477 159 I N 0.160 120.519 120.570 -0.351 0.000 2.127 159 I HA -0.291 3.876 4.170 -0.005 0.000 0.241 159 I C 2.159 178.016 176.117 -0.433 0.000 1.075 159 I CA 1.282 62.205 61.300 -0.628 0.000 1.334 159 I CB -0.359 37.130 38.000 -0.851 0.000 1.040 159 I HN -0.001 nan 8.210 nan 0.000 0.405 160 F N -0.255 119.442 119.950 -0.422 0.000 2.134 160 F HA -0.257 4.267 4.527 -0.005 0.000 0.299 160 F C 2.405 178.155 175.800 -0.083 0.000 1.097 160 F CA 1.443 59.179 58.000 -0.439 0.000 1.264 160 F CB -0.600 37.718 39.000 -1.138 0.000 1.001 160 F HN 0.028 nan 8.300 nan 0.000 0.479 161 Y N 0.090 120.414 120.300 0.040 0.000 2.224 161 Y HA -0.202 4.346 4.550 -0.004 0.000 0.289 161 Y C 2.460 178.371 175.900 0.017 0.000 1.146 161 Y CA 1.330 59.471 58.100 0.068 0.000 1.182 161 Y CB -1.131 37.386 38.460 0.096 0.000 0.983 161 Y HN 0.097 nan 8.280 nan 0.000 0.524 162 E N 0.269 120.558 120.200 0.149 0.000 2.106 162 E HA -0.136 4.211 4.350 -0.005 0.000 0.192 162 E C 2.105 178.737 176.600 0.053 0.000 0.984 162 E CA 0.554 57.008 56.400 0.091 0.000 0.806 162 E CB -0.546 29.208 29.700 0.090 0.000 0.750 162 E HN 0.285 nan 8.360 nan 0.000 0.458 163 L N -0.041 121.182 121.223 0.000 0.000 2.083 163 L HA -0.142 4.196 4.340 -0.005 0.000 0.209 163 L C 2.135 179.004 176.870 -0.001 0.000 1.083 163 L CA 1.633 56.459 54.840 -0.022 0.000 0.752 163 L CB -0.822 41.169 42.059 -0.113 0.000 0.899 163 L HN 0.279 nan 8.230 nan 0.000 0.433 164 C N -0.403 118.915 119.300 0.030 0.000 2.429 164 C HA -0.133 4.325 4.460 -0.005 0.000 0.277 164 C C 2.772 177.769 174.990 0.011 0.000 1.262 164 C CA 0.779 59.812 59.018 0.025 0.000 1.733 164 C CB -1.028 26.745 27.740 0.054 0.000 2.010 164 C HN 0.505 nan 8.230 nan 0.000 0.483 165 R N 0.650 121.166 120.500 0.026 0.000 2.091 165 R HA -0.173 4.164 4.340 -0.005 0.000 0.238 165 R C 2.130 178.439 176.300 0.015 0.000 1.136 165 R CA 1.743 57.855 56.100 0.019 0.000 0.959 165 R CB -0.405 29.917 30.300 0.036 0.000 0.856 165 R HN 0.508 nan 8.270 nan 0.000 0.437 166 E N 0.587 120.800 120.200 0.021 0.000 2.072 166 E HA -0.111 4.237 4.350 -0.005 0.000 0.191 166 E C 1.894 178.498 176.600 0.007 0.000 0.985 166 E CA 0.940 57.352 56.400 0.020 0.000 0.801 166 E CB -0.035 29.684 29.700 0.031 0.000 0.750 166 E HN 0.025 nan 8.360 nan 0.000 0.452 167 V N 0.725 120.635 119.914 -0.006 0.000 2.295 167 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 167 V C 2.379 178.460 176.094 -0.022 0.000 1.049 167 V CA 2.322 64.607 62.300 -0.024 0.000 1.024 167 V CB -0.441 31.349 31.823 -0.054 0.000 0.648 167 V HN 0.244 nan 8.190 nan 0.000 0.447 168 R N -0.536 119.953 120.500 -0.018 0.000 2.092 168 R HA -0.093 4.245 4.340 -0.005 0.000 0.231 168 R C 2.540 178.834 176.300 -0.009 0.000 1.119 168 R CA 1.281 57.371 56.100 -0.017 0.000 0.970 168 R CB -0.338 29.952 30.300 -0.017 0.000 0.864 168 R HN 0.450 nan 8.270 nan 0.000 0.440 169 R N 0.316 120.815 120.500 -0.002 0.000 2.081 169 R HA -0.085 4.252 4.340 -0.005 0.000 0.235 169 R C 2.241 178.542 176.300 0.002 0.000 1.131 169 R CA 1.436 57.537 56.100 0.002 0.000 0.960 169 R CB -0.123 30.182 30.300 0.008 0.000 0.856 169 R HN 0.189 nan 8.270 nan 0.000 0.436 170 R N -0.008 120.493 120.500 0.002 0.000 2.189 170 R HA 0.021 4.358 4.340 -0.005 0.000 0.218 170 R C 2.131 178.431 176.300 -0.000 0.000 1.074 170 R CA 0.577 56.679 56.100 0.004 0.000 0.991 170 R CB -0.024 30.282 30.300 0.010 0.000 0.883 170 R HN 0.179 nan 8.270 nan 0.000 0.457 171 R N -0.063 120.432 120.500 -0.007 0.000 2.193 171 R HA -0.018 4.319 4.340 -0.005 0.000 0.229 171 R C 0.360 176.656 176.300 -0.007 0.000 1.110 171 R CA 0.726 56.819 56.100 -0.011 0.000 0.988 171 R CB -0.062 30.226 30.300 -0.019 0.000 0.871 171 R HN 0.097 nan 8.270 nan 0.000 0.458 172 M N 0.000 119.597 119.600 -0.005 0.000 2.572 172 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 172 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 172 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 172 M HN 0.000 nan 8.290 nan 0.000 0.411