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 2p8i_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTFRDTSAI ASWHAHVYFD ASSRDAAWTL REQIEAHWSG KLQLGRFHER DATA SEQUENCE PVGPHPXWSY QLAFTQEQFA DLVGWLTLNH GALDIFLHPN TGDALRDHRD DATA SEQUENCE AAVWIGHSHE LVLSALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 0 G C 0.000 174.910 174.900 0.017 0.000 0.946 0 G CA 0.000 45.117 45.100 0.029 0.000 0.502 3 F N 2.639 122.587 119.950 -0.004 0.000 2.471 3 F HA 0.532 5.074 4.527 0.025 0.000 0.353 3 F C 1.364 177.158 175.800 -0.011 0.000 1.113 3 F CA -0.094 57.903 58.000 -0.005 0.000 1.262 3 F CB 0.712 39.711 39.000 -0.002 0.000 1.146 3 F HN 0.233 nan 8.300 nan 0.000 0.578 4 R N 1.658 122.220 120.500 0.103 0.000 2.778 4 R HA 0.352 4.707 4.340 0.025 0.000 0.277 4 R C -1.081 175.257 176.300 0.064 0.000 0.977 4 R CA -1.107 55.025 56.100 0.053 0.000 0.950 4 R CB 1.441 31.733 30.300 -0.012 0.000 1.165 4 R HN 0.509 nan 8.270 nan 0.000 0.474 5 D N 0.254 120.676 120.400 0.036 0.000 2.312 5 D HA 0.036 4.692 4.640 0.025 0.000 0.248 5 D C 1.094 177.392 176.300 -0.002 0.000 1.086 5 D CA 0.060 54.076 54.000 0.025 0.000 0.948 5 D CB 1.655 42.465 40.800 0.017 0.000 1.162 5 D HN 0.616 nan 8.370 nan 0.000 0.446 6 T N -2.621 111.932 114.554 -0.002 0.000 3.007 6 T HA -0.156 4.209 4.350 0.025 0.000 0.270 6 T C 1.699 176.376 174.700 -0.038 0.000 1.107 6 T CA 1.085 63.172 62.100 -0.022 0.000 1.118 6 T CB -0.205 68.659 68.868 -0.007 0.000 0.889 6 T HN 0.329 nan 8.240 nan 0.000 0.506 7 S N 1.856 117.541 115.700 -0.025 0.000 2.469 7 S HA 0.099 4.584 4.470 0.025 0.000 0.238 7 S C 2.279 176.847 174.600 -0.053 0.000 0.998 7 S CA 0.584 58.765 58.200 -0.031 0.000 0.957 7 S CB -0.761 62.429 63.200 -0.017 0.000 0.764 7 S HN 0.722 nan 8.310 nan 0.000 0.514 8 A N 1.198 123.979 122.820 -0.064 0.000 2.125 8 A HA 0.273 4.608 4.320 0.025 0.000 0.219 8 A C 1.000 178.501 177.584 -0.140 0.000 1.156 8 A CA 0.433 52.417 52.037 -0.087 0.000 0.671 8 A CB -0.625 18.326 19.000 -0.082 0.000 0.794 8 A HN 0.650 nan 8.150 nan 0.000 0.459 9 I N -0.092 120.376 120.570 -0.170 0.000 2.312 9 I HA 0.241 4.427 4.170 0.025 0.000 0.291 9 I C 1.368 177.351 176.117 -0.222 0.000 1.031 9 I CA -0.286 60.845 61.300 -0.282 0.000 1.293 9 I CB 1.517 39.287 38.000 -0.384 0.000 1.403 9 I HN 0.188 nan 8.210 nan 0.000 0.484 10 A N 4.913 127.595 122.820 -0.231 0.000 1.975 10 A HA 0.115 4.450 4.320 0.025 0.000 0.215 10 A C 0.945 178.429 177.584 -0.166 0.000 1.170 10 A CA 1.210 53.151 52.037 -0.160 0.000 0.656 10 A CB -0.029 18.888 19.000 -0.138 0.000 0.821 10 A HN 0.763 nan 8.150 nan 0.000 0.449 11 S N -4.113 111.414 115.700 -0.289 0.000 2.656 11 S HA 0.537 5.022 4.470 0.025 0.000 0.265 11 S C -1.693 172.586 174.600 -0.535 0.000 1.132 11 S CA -0.953 57.088 58.200 -0.265 0.000 0.819 11 S CB 0.183 63.272 63.200 -0.185 0.000 1.119 11 S HN 0.414 nan 8.310 nan 0.000 0.476 12 W N 0.053 120.984 121.300 -0.614 0.000 2.864 12 W HA 0.664 5.340 4.660 0.026 0.000 0.343 12 W C -0.180 175.849 176.519 -0.818 0.000 1.109 12 W CA -0.425 56.425 57.345 -0.826 0.000 1.192 12 W CB 1.494 30.301 29.460 -1.088 0.000 1.426 12 W HN 0.733 nan 8.180 nan 0.000 0.529 13 H N 0.868 119.566 119.070 -0.621 0.000 2.538 13 H HA 0.741 5.312 4.556 0.024 0.000 0.353 13 H C -0.598 174.472 175.328 -0.429 0.000 1.109 13 H CA -1.061 54.669 56.048 -0.529 0.000 1.192 13 H CB 1.854 31.330 29.762 -0.477 0.000 1.555 13 H HN 0.477 nan 8.280 nan 0.000 0.518 14 A N 3.130 125.860 122.820 -0.149 0.000 2.374 14 A HA 0.446 4.781 4.320 0.025 0.000 0.317 14 A C -1.151 176.174 177.584 -0.431 0.000 1.094 14 A CA -0.699 51.220 52.037 -0.197 0.000 0.765 14 A CB 1.137 20.119 19.000 -0.031 0.000 1.268 14 A HN 0.789 nan 8.150 nan 0.000 0.438 15 H N 1.406 120.385 119.070 -0.151 0.000 2.658 15 H HA 0.336 4.906 4.556 0.024 0.000 0.337 15 H C -1.061 174.183 175.328 -0.140 0.000 1.009 15 H CA -0.485 55.507 56.048 -0.094 0.000 1.231 15 H CB 1.728 31.501 29.762 0.018 0.000 1.508 15 H HN 0.379 nan 8.280 nan 0.000 0.517 16 V N 5.000 124.814 119.914 -0.166 0.000 2.455 16 V HA -0.002 4.133 4.120 0.025 0.000 0.273 16 V C -0.176 176.072 176.094 0.257 0.000 1.045 16 V CA -0.166 62.040 62.300 -0.156 0.000 0.976 16 V CB -0.272 31.179 31.823 -0.620 0.000 0.993 16 V HN 0.508 nan 8.190 nan 0.000 0.475 17 Y N 6.234 126.621 120.300 0.145 0.000 2.334 17 Y HA 0.752 5.317 4.550 0.024 0.000 0.328 17 Y C 0.095 176.181 175.900 0.309 0.000 1.130 17 Y CA -1.674 56.514 58.100 0.147 0.000 1.163 17 Y CB 1.465 39.933 38.460 0.012 0.000 1.207 17 Y HN 0.689 nan 8.280 nan 0.000 0.471 18 F N -0.317 119.711 119.950 0.130 0.000 2.877 18 F HA 0.703 5.242 4.527 0.021 0.000 0.319 18 F C -1.578 174.127 175.800 -0.157 0.000 1.174 18 F CA -1.322 56.716 58.000 0.063 0.000 0.903 18 F CB 1.397 40.498 39.000 0.169 0.000 1.357 18 F HN 0.334 nan 8.300 nan 0.000 0.472 19 D N -0.157 120.121 120.400 -0.203 0.000 2.895 19 D HA 0.561 5.216 4.640 0.025 0.000 0.320 19 D C 0.604 176.444 176.300 -0.767 0.000 1.249 19 D CA -0.142 53.263 54.000 -0.991 0.000 0.997 19 D CB 0.766 41.131 40.800 -0.725 0.000 1.430 19 D HN 0.814 nan 8.370 nan 0.000 0.558 20 A N -0.005 122.170 122.820 -1.074 0.000 1.940 20 A HA -0.113 4.222 4.320 0.025 0.000 0.219 20 A C 2.036 179.584 177.584 -0.060 0.000 1.176 20 A CA 2.976 54.784 52.037 -0.381 0.000 0.631 20 A CB -1.316 17.580 19.000 -0.172 0.000 0.814 20 A HN 0.718 nan 8.150 nan 0.000 0.446 21 S N 0.075 115.717 115.700 -0.096 0.000 2.419 21 S HA -0.098 4.387 4.470 0.025 0.000 0.233 21 S C 1.543 176.177 174.600 0.058 0.000 1.016 21 S CA 1.610 59.806 58.200 -0.007 0.000 0.974 21 S CB -0.544 62.640 63.200 -0.027 0.000 0.786 21 S HN 0.951 nan 8.310 nan 0.000 0.492 22 S N -0.088 115.672 115.700 0.100 0.000 2.650 22 S HA 0.379 4.864 4.470 0.025 0.000 0.240 22 S C 1.328 176.084 174.600 0.260 0.000 1.007 22 S CA -0.535 57.768 58.200 0.171 0.000 0.984 22 S CB 0.051 63.363 63.200 0.187 0.000 0.910 22 S HN 0.480 nan 8.310 nan 0.000 0.509 23 R N 2.064 122.761 120.500 0.328 0.000 2.073 23 R HA -0.136 4.219 4.340 0.025 0.000 0.234 23 R C 0.767 177.265 176.300 0.330 0.000 1.134 23 R CA 2.118 58.493 56.100 0.460 0.000 0.952 23 R CB -0.478 30.182 30.300 0.601 0.000 0.850 23 R HN 0.314 nan 8.270 nan 0.000 0.433 24 D N 0.439 120.983 120.400 0.240 0.000 2.117 24 D HA -0.125 4.530 4.640 0.025 0.000 0.197 24 D C 1.761 178.181 176.300 0.201 0.000 0.987 24 D CA 1.560 55.678 54.000 0.198 0.000 0.829 24 D CB -0.312 40.566 40.800 0.129 0.000 0.961 24 D HN 0.391 nan 8.370 nan 0.000 0.460 25 A N 0.994 123.911 122.820 0.163 0.000 1.933 25 A HA -0.035 4.300 4.320 0.025 0.000 0.218 25 A C 2.308 179.983 177.584 0.152 0.000 1.175 25 A CA 2.131 54.249 52.037 0.135 0.000 0.628 25 A CB -0.661 18.406 19.000 0.113 0.000 0.814 25 A HN 0.236 nan 8.150 nan 0.000 0.444 26 A N -1.312 121.603 122.820 0.158 0.000 1.933 26 A HA -0.174 4.161 4.320 0.025 0.000 0.218 26 A C 2.106 179.846 177.584 0.260 0.000 1.175 26 A CA 1.321 53.454 52.037 0.159 0.000 0.628 26 A CB -0.841 17.959 19.000 -0.334 0.000 0.814 26 A HN 0.857 nan 8.150 nan 0.000 0.444 27 W N 1.081 122.392 121.300 0.019 0.000 2.379 27 W HA -0.148 4.527 4.660 0.024 0.000 0.307 27 W C 1.793 178.238 176.519 -0.123 0.000 1.200 27 W CA 2.145 59.354 57.345 -0.227 0.000 1.297 27 W CB -0.610 28.646 29.460 -0.340 0.000 1.140 27 W HN 0.367 nan 8.180 nan 0.000 0.507 28 T N 2.051 116.637 114.554 0.054 0.000 2.746 28 T HA -0.257 4.109 4.350 0.025 0.000 0.267 28 T C 1.742 176.420 174.700 -0.037 0.000 1.039 28 T CA 1.713 63.814 62.100 0.001 0.000 1.142 28 T CB -0.713 68.204 68.868 0.082 0.000 0.866 28 T HN 0.099 nan 8.240 nan 0.000 0.444 29 L N 1.398 122.641 121.223 0.034 0.000 2.046 29 L HA 0.036 4.391 4.340 0.025 0.000 0.208 29 L C 2.490 179.403 176.870 0.072 0.000 1.077 29 L CA 1.706 56.606 54.840 0.099 0.000 0.747 29 L CB -0.533 41.627 42.059 0.168 0.000 0.896 29 L HN 0.060 nan 8.230 nan 0.000 0.432 30 R N -0.347 120.096 120.500 -0.096 0.000 2.096 30 R HA -0.190 4.165 4.340 0.025 0.000 0.235 30 R C 2.101 178.170 176.300 -0.386 0.000 1.127 30 R CA 1.895 57.771 56.100 -0.374 0.000 0.968 30 R CB -0.208 29.528 30.300 -0.939 0.000 0.861 30 R HN 0.555 nan 8.270 nan 0.000 0.440 31 E N -0.244 119.679 120.200 -0.463 0.000 2.110 31 E HA -0.197 4.168 4.350 0.025 0.000 0.193 31 E C 2.164 178.704 176.600 -0.099 0.000 0.988 31 E CA 0.881 57.082 56.400 -0.331 0.000 0.804 31 E CB 0.065 29.582 29.700 -0.305 0.000 0.745 31 E HN 0.308 nan 8.360 nan 0.000 0.458 32 Q N 0.283 120.090 119.800 0.013 0.000 2.123 32 Q HA -0.061 4.294 4.340 0.025 0.000 0.199 32 Q C 2.229 178.381 176.000 0.254 0.000 0.966 32 Q CA 0.871 56.780 55.803 0.176 0.000 0.845 32 Q CB -0.057 28.851 28.738 0.283 0.000 0.907 32 Q HN 0.395 nan 8.270 nan 0.000 0.439 33 I N 0.697 121.404 120.570 0.228 0.000 2.226 33 I HA -0.263 3.923 4.170 0.025 0.000 0.245 33 I C 2.360 178.570 176.117 0.156 0.000 1.100 33 I CA 1.165 62.596 61.300 0.218 0.000 1.374 33 I CB -0.164 37.901 38.000 0.108 0.000 1.057 33 I HN 0.136 nan 8.210 nan 0.000 0.413 34 E N 1.572 121.784 120.200 0.020 0.000 2.077 34 E HA -0.200 4.165 4.350 0.025 0.000 0.193 34 E C 2.113 178.710 176.600 -0.004 0.000 0.989 34 E CA 1.831 58.221 56.400 -0.017 0.000 0.800 34 E CB -0.262 29.378 29.700 -0.099 0.000 0.746 34 E HN 0.401 nan 8.360 nan 0.000 0.452 35 A N -0.696 122.124 122.820 0.001 0.000 1.902 35 A HA -0.199 4.136 4.320 0.025 0.000 0.217 35 A C 2.162 179.706 177.584 -0.067 0.000 1.181 35 A CA 2.023 54.049 52.037 -0.019 0.000 0.623 35 A CB -0.822 18.187 19.000 0.014 0.000 0.818 35 A HN 0.504 nan 8.150 nan 0.000 0.443 36 H N -3.966 115.004 119.070 -0.168 0.000 2.497 36 H HA 0.068 4.641 4.556 0.028 0.000 0.282 36 H C 0.438 175.321 175.328 -0.742 0.000 1.003 36 H CA 0.920 56.679 56.048 -0.481 0.000 1.307 36 H CB 0.112 29.489 29.762 -0.642 0.000 1.437 36 H HN 0.610 nan 8.280 nan 0.000 0.544 37 W N 1.035 122.228 121.300 -0.179 0.000 2.407 37 W HA 0.255 4.930 4.660 0.025 0.000 0.370 37 W C 0.096 176.529 176.519 -0.144 0.000 0.928 37 W CA -0.242 56.983 57.345 -0.201 0.000 2.005 37 W CB 0.237 29.543 29.460 -0.256 0.000 1.171 37 W HN -0.001 nan 8.180 nan 0.000 0.572 38 S N 0.277 115.976 115.700 -0.001 0.000 2.537 38 S HA 0.420 4.905 4.470 0.025 0.000 0.286 38 S C 1.360 175.960 174.600 -0.001 0.000 1.299 38 S CA 0.792 58.990 58.200 -0.003 0.000 1.067 38 S CB 1.002 64.178 63.200 -0.040 0.000 0.864 38 S HN 0.950 nan 8.310 nan 0.000 0.494 39 G N 3.471 112.285 108.800 0.023 0.000 2.179 39 G HA2 -0.279 3.696 3.960 0.025 0.000 0.260 39 G HA3 -0.279 3.696 3.960 0.025 0.000 0.260 39 G C 0.594 175.527 174.900 0.055 0.000 0.977 39 G CA 0.596 45.712 45.100 0.026 0.000 0.641 39 G HN 0.728 nan 8.290 nan 0.000 0.533 40 K N -0.748 119.711 120.400 0.099 0.000 2.360 40 K HA 0.485 4.820 4.320 0.025 0.000 0.196 40 K C 0.434 177.120 176.600 0.143 0.000 1.049 40 K CA 0.929 57.308 56.287 0.152 0.000 1.049 40 K CB 0.472 33.144 32.500 0.286 0.000 0.881 40 K HN 0.680 nan 8.250 nan 0.000 0.542 41 L N -2.894 118.395 121.223 0.110 0.000 2.775 41 L HA 0.406 4.761 4.340 0.025 0.000 0.263 41 L C -1.790 175.124 176.870 0.073 0.000 1.017 41 L CA -1.126 53.773 54.840 0.097 0.000 0.891 41 L CB 1.440 43.507 42.059 0.012 0.000 1.482 41 L HN -0.259 nan 8.230 nan 0.000 0.410 42 Q N 1.276 121.121 119.800 0.075 0.000 2.290 42 Q HA 0.691 5.046 4.340 0.025 0.000 0.259 42 Q C -1.340 174.681 176.000 0.035 0.000 0.941 42 Q CA -0.626 55.208 55.803 0.050 0.000 0.912 42 Q CB 2.395 31.163 28.738 0.051 0.000 1.244 42 Q HN 0.592 nan 8.270 nan 0.000 0.441 43 L N 2.345 123.584 121.223 0.027 0.000 2.296 43 L HA 0.644 4.999 4.340 0.025 0.000 0.286 43 L C 0.008 176.903 176.870 0.040 0.000 1.023 43 L CA 0.055 54.913 54.840 0.030 0.000 0.812 43 L CB 1.210 43.266 42.059 -0.006 0.000 1.223 43 L HN 0.645 nan 8.230 nan 0.000 0.421 44 G N 3.767 112.616 108.800 0.082 0.000 2.543 44 G HA2 0.465 4.441 3.960 0.025 0.000 0.290 44 G HA3 0.465 4.441 3.960 0.025 0.000 0.290 44 G C -0.390 174.561 174.900 0.086 0.000 1.310 44 G CA -0.821 44.340 45.100 0.102 0.000 1.025 44 G HN 0.604 nan 8.290 nan 0.000 0.502 45 R N -1.502 119.013 120.500 0.025 0.000 2.679 45 R HA 0.263 4.618 4.340 0.025 0.000 0.269 45 R C -0.515 175.741 176.300 -0.073 0.000 1.076 45 R CA -0.383 55.675 56.100 -0.070 0.000 1.160 45 R CB 0.326 30.518 30.300 -0.180 0.000 1.054 45 R HN 0.322 nan 8.270 nan 0.000 0.507 46 F N 3.654 123.564 119.950 -0.067 0.000 2.464 46 F HA 0.125 4.666 4.527 0.024 0.000 0.353 46 F C -0.126 175.745 175.800 0.118 0.000 1.191 46 F CA -0.160 57.946 58.000 0.177 0.000 1.147 46 F CB 0.024 39.214 39.000 0.317 0.000 1.294 46 F HN 0.354 nan 8.300 nan 0.000 0.583 47 H N 5.871 125.039 119.070 0.162 0.000 2.705 47 H HA 0.126 4.696 4.556 0.024 0.000 0.291 47 H C 0.166 175.327 175.328 -0.279 0.000 1.085 47 H CA -0.116 55.918 56.048 -0.023 0.000 1.357 47 H CB 0.606 30.361 29.762 -0.012 0.000 1.419 47 H HN 0.663 nan 8.280 nan 0.000 0.462 48 E N 4.000 123.999 120.200 -0.336 0.000 2.304 48 E HA 0.097 4.463 4.350 0.025 0.000 0.212 48 E C 0.315 175.890 176.600 -1.708 0.000 1.185 48 E CA -0.234 55.549 56.400 -1.027 0.000 1.326 48 E CB 0.270 29.559 29.700 -0.685 0.000 1.283 48 E HN 0.592 nan 8.360 nan 0.000 0.440 49 R N -1.419 118.451 120.500 -1.050 0.000 2.716 49 R HA 0.453 4.808 4.340 0.025 0.000 0.271 49 R C -3.312 172.840 176.300 -0.246 0.000 1.028 49 R CA -2.245 53.448 56.100 -0.678 0.000 0.883 49 R CB 0.223 30.321 30.300 -0.338 0.000 1.250 49 R HN -0.243 nan 8.270 nan 0.000 0.465 50 P HA 0.074 nan 4.420 nan 0.000 0.271 50 P C -0.648 176.609 177.300 -0.071 0.000 1.226 50 P CA -0.420 62.657 63.100 -0.038 0.000 0.765 50 P CB 1.031 32.724 31.700 -0.011 0.000 0.835 51 V N 0.546 120.417 119.914 -0.071 0.000 2.769 51 V HA 0.917 5.052 4.120 0.025 0.000 0.312 51 V C 0.647 176.717 176.094 -0.040 0.000 1.061 51 V CA 0.113 62.358 62.300 -0.090 0.000 0.931 51 V CB 1.085 32.761 31.823 -0.244 0.000 1.010 51 V HN 0.875 nan 8.190 nan 0.000 0.433 52 G N 3.870 112.626 108.800 -0.073 0.000 2.583 52 G HA2 -0.217 3.758 3.960 0.025 0.000 0.292 52 G HA3 -0.217 3.758 3.960 0.025 0.000 0.292 52 G C -1.068 173.702 174.900 -0.217 0.000 1.203 52 G CA 0.437 45.467 45.100 -0.116 0.000 0.987 52 G HN 1.037 nan 8.290 nan 0.000 0.554 53 P HA 0.160 nan 4.420 nan 0.000 0.255 53 P C -0.104 176.945 177.300 -0.420 0.000 1.248 53 P CA 0.431 63.281 63.100 -0.417 0.000 0.807 53 P CB -0.002 31.403 31.700 -0.492 0.000 1.150 54 H N 2.421 121.449 119.070 -0.070 0.000 2.562 54 H HA 0.288 4.859 4.556 0.024 0.000 0.314 54 H C -1.927 173.276 175.328 -0.208 0.000 1.079 54 H CA -2.058 53.916 56.048 -0.124 0.000 1.349 54 H CB 0.736 30.406 29.762 -0.153 0.000 1.432 54 H HN 0.242 nan 8.280 nan 0.000 0.479 58 S N 0.437 115.967 115.700 -0.283 0.000 2.567 58 S HA 0.881 5.366 4.470 0.025 0.000 0.270 58 S C -1.680 173.243 174.600 0.538 0.000 1.152 58 S CA -0.942 57.372 58.200 0.191 0.000 0.835 58 S CB 2.385 65.640 63.200 0.092 0.000 1.115 58 S HN 0.919 nan 8.310 nan 0.000 0.459 59 Y N -0.660 119.933 120.300 0.488 0.000 2.581 59 Y HA 0.779 5.345 4.550 0.028 0.000 0.345 59 Y C -0.689 175.348 175.900 0.228 0.000 1.036 59 Y CA -1.069 57.254 58.100 0.371 0.000 1.042 59 Y CB 1.232 39.892 38.460 0.334 0.000 1.289 59 Y HN 0.922 nan 8.280 nan 0.000 0.471 60 Q N 2.395 122.365 119.800 0.284 0.000 2.274 60 Q HA 0.687 5.042 4.340 0.025 0.000 0.260 60 Q C -1.864 174.114 176.000 -0.037 0.000 0.974 60 Q CA -0.887 54.851 55.803 -0.109 0.000 0.876 60 Q CB 1.490 30.141 28.738 -0.145 0.000 1.297 60 Q HN 0.890 nan 8.270 nan 0.000 0.446 61 L N 2.472 123.609 121.223 -0.143 0.000 2.333 61 L HA 0.802 5.158 4.340 0.025 0.000 0.280 61 L C -0.769 176.122 176.870 0.035 0.000 1.004 61 L CA -0.959 53.874 54.840 -0.012 0.000 0.820 61 L CB 1.855 43.908 42.059 -0.010 0.000 1.247 61 L HN 0.670 nan 8.230 nan 0.000 0.416 62 A N 3.881 126.746 122.820 0.075 0.000 2.331 62 A HA 0.941 5.276 4.320 0.025 0.000 0.320 62 A C -0.958 176.773 177.584 0.244 0.000 1.138 62 A CA -0.349 51.753 52.037 0.108 0.000 0.790 62 A CB 0.927 19.947 19.000 0.034 0.000 1.206 62 A HN 0.631 nan 8.150 nan 0.000 0.470 63 F N -0.511 119.492 119.950 0.089 0.000 2.713 63 F HA 0.761 5.302 4.527 0.024 0.000 0.311 63 F C -0.002 175.888 175.800 0.150 0.000 1.141 63 F CA -0.486 57.557 58.000 0.072 0.000 0.939 63 F CB 0.857 39.847 39.000 -0.016 0.000 1.325 63 F HN 0.587 nan 8.300 nan 0.000 0.453 64 T N -1.789 112.936 114.554 0.285 0.000 2.874 64 T HA 0.265 4.630 4.350 0.025 0.000 0.281 64 T C 0.744 175.657 174.700 0.355 0.000 0.994 64 T CA -0.033 62.199 62.100 0.220 0.000 1.015 64 T CB 1.597 70.568 68.868 0.171 0.000 1.028 64 T HN 0.907 nan 8.240 nan 0.000 0.523 65 Q N 0.398 120.377 119.800 0.299 0.000 2.197 65 Q HA -0.168 4.188 4.340 0.025 0.000 0.207 65 Q C 1.736 177.893 176.000 0.261 0.000 0.984 65 Q CA 1.949 57.944 55.803 0.320 0.000 0.869 65 Q CB -0.514 28.337 28.738 0.188 0.000 0.906 65 Q HN 0.839 nan 8.270 nan 0.000 0.426 66 E N -0.601 119.722 120.200 0.204 0.000 2.274 66 E HA -0.096 4.269 4.350 0.025 0.000 0.194 66 E C 1.434 178.142 176.600 0.179 0.000 0.996 66 E CA 0.769 57.266 56.400 0.162 0.000 0.840 66 E CB 0.095 29.866 29.700 0.118 0.000 0.772 66 E HN 0.370 nan 8.360 nan 0.000 0.491 67 Q N -1.178 118.763 119.800 0.236 0.000 2.356 67 Q HA 0.112 4.467 4.340 0.025 0.000 0.205 67 Q C 1.465 177.524 176.000 0.099 0.000 0.901 67 Q CA -0.084 55.826 55.803 0.177 0.000 0.938 67 Q CB 0.026 28.862 28.738 0.163 0.000 1.081 67 Q HN 0.322 nan 8.270 nan 0.000 0.517 68 F N 1.931 121.921 119.950 0.067 0.000 2.065 68 F HA -0.280 4.263 4.527 0.026 0.000 0.298 68 F C 2.119 177.816 175.800 -0.172 0.000 1.112 68 F CA 1.915 59.870 58.000 -0.075 0.000 1.212 68 F CB -0.132 38.765 39.000 -0.171 0.000 0.975 68 F HN 0.088 nan 8.300 nan 0.000 0.476 69 A N -0.087 122.807 122.820 0.122 0.000 1.877 69 A HA -0.190 4.145 4.320 0.025 0.000 0.216 69 A C 1.987 179.536 177.584 -0.059 0.000 1.186 69 A CA 1.974 54.027 52.037 0.026 0.000 0.620 69 A CB -1.064 18.007 19.000 0.118 0.000 0.822 69 A HN 0.475 nan 8.150 nan 0.000 0.443 70 D N -0.488 119.920 120.400 0.014 0.000 2.097 70 D HA -0.127 4.528 4.640 0.025 0.000 0.195 70 D C 1.879 178.233 176.300 0.090 0.000 0.989 70 D CA 1.511 55.584 54.000 0.122 0.000 0.827 70 D CB -0.409 40.532 40.800 0.234 0.000 0.966 70 D HN 0.372 nan 8.370 nan 0.000 0.456 71 L N 0.339 121.400 121.223 -0.270 0.000 2.095 71 L HA -0.055 4.300 4.340 0.025 0.000 0.204 71 L C 2.110 178.633 176.870 -0.580 0.000 1.080 71 L CA 1.119 55.490 54.840 -0.781 0.000 0.759 71 L CB -0.253 40.967 42.059 -1.399 0.000 0.914 71 L HN -0.151 nan 8.230 nan 0.000 0.439 72 V N 0.204 119.707 119.914 -0.684 0.000 2.427 72 V HA -0.124 4.012 4.120 0.025 0.000 0.248 72 V C 2.629 178.526 176.094 -0.327 0.000 1.051 72 V CA 1.588 63.501 62.300 -0.645 0.000 1.048 72 V CB -1.559 29.604 31.823 -1.100 0.000 0.666 72 V HN 0.609 nan 8.190 nan 0.000 0.456 73 G N -1.241 107.435 108.800 -0.208 0.000 2.446 73 G HA2 -0.337 3.639 3.960 0.025 0.000 0.217 73 G HA3 -0.337 3.639 3.960 0.025 0.000 0.217 73 G C 1.404 176.326 174.900 0.037 0.000 1.168 73 G CA 0.876 45.941 45.100 -0.059 0.000 0.771 73 G HN 0.636 nan 8.290 nan 0.000 0.551 74 W N 1.077 122.318 121.300 -0.099 0.000 2.381 74 W HA 0.050 4.731 4.660 0.035 0.000 0.301 74 W C 2.355 178.822 176.519 -0.086 0.000 1.205 74 W CA 1.052 58.375 57.345 -0.036 0.000 1.285 74 W CB -0.173 29.368 29.460 0.135 0.000 1.133 74 W HN 0.119 nan 8.180 nan 0.000 0.521 75 L N -0.199 121.094 121.223 0.117 0.000 2.083 75 L HA -0.239 4.116 4.340 0.025 0.000 0.209 75 L C 2.409 179.218 176.870 -0.103 0.000 1.083 75 L CA 1.760 56.568 54.840 -0.054 0.000 0.752 75 L CB -1.311 40.680 42.059 -0.114 0.000 0.899 75 L HN -0.082 nan 8.230 nan 0.000 0.433 76 T N 0.229 114.715 114.554 -0.114 0.000 2.746 76 T HA -0.141 4.224 4.350 0.025 0.000 0.267 76 T C 1.931 176.649 174.700 0.031 0.000 1.039 76 T CA 1.191 63.249 62.100 -0.069 0.000 1.142 76 T CB -0.178 68.634 68.868 -0.092 0.000 0.866 76 T HN 0.215 nan 8.240 nan 0.000 0.444 77 L N 0.748 121.924 121.223 -0.078 0.000 2.217 77 L HA 0.044 4.399 4.340 0.025 0.000 0.211 77 L C 1.799 178.543 176.870 -0.211 0.000 1.107 77 L CA 0.858 55.621 54.840 -0.128 0.000 0.783 77 L CB -0.215 41.743 42.059 -0.168 0.000 0.919 77 L HN 0.224 nan 8.230 nan 0.000 0.442 78 N N -1.413 117.095 118.700 -0.321 0.000 2.159 78 N HA 0.005 4.761 4.740 0.025 0.000 0.217 78 N C 1.262 176.595 175.510 -0.295 0.000 1.223 78 N CA 0.113 52.882 53.050 -0.467 0.000 0.896 78 N CB 0.230 38.101 38.487 -1.026 0.000 1.064 78 N HN 0.531 nan 8.380 nan 0.000 0.518 79 H N -0.657 118.275 119.070 -0.230 0.000 2.546 79 H HA 0.279 4.840 4.556 0.010 0.000 0.277 79 H C 1.404 176.701 175.328 -0.051 0.000 1.004 79 H CA 0.750 56.729 56.048 -0.115 0.000 1.231 79 H CB 0.035 29.758 29.762 -0.065 0.000 1.382 79 H HN 0.094 nan 8.280 nan 0.000 0.580 80 G N 0.815 109.305 108.800 -0.517 0.000 2.583 80 G HA2 -0.417 3.559 3.960 0.025 0.000 0.292 80 G HA3 -0.417 3.559 3.960 0.025 0.000 0.292 80 G C 1.036 175.668 174.900 -0.446 0.000 1.203 80 G CA 0.889 45.767 45.100 -0.370 0.000 0.987 80 G HN 1.083 nan 8.290 nan 0.000 0.554 81 A N -0.373 122.367 122.820 -0.132 0.000 2.379 81 A HA 0.671 5.006 4.320 0.025 0.000 0.236 81 A C 0.910 178.595 177.584 0.168 0.000 1.272 81 A CA 0.225 52.273 52.037 0.019 0.000 0.886 81 A CB -0.145 18.887 19.000 0.053 0.000 0.962 81 A HN 0.695 nan 8.150 nan 0.000 0.504 82 L N 1.607 122.951 121.223 0.201 0.000 2.281 82 L HA 0.226 4.581 4.340 0.025 0.000 0.285 82 L C -0.702 176.426 176.870 0.431 0.000 1.074 82 L CA -0.731 54.294 54.840 0.309 0.000 0.817 82 L CB 0.703 42.916 42.059 0.257 0.000 1.168 82 L HN 0.163 nan 8.230 nan 0.000 0.434 83 D N 4.449 125.093 120.400 0.406 0.000 2.382 83 D HA 0.402 5.057 4.640 0.025 0.000 0.245 83 D C -0.084 176.360 176.300 0.240 0.000 1.120 83 D CA 0.332 54.566 54.000 0.389 0.000 0.890 83 D CB 1.801 42.931 40.800 0.550 0.000 1.201 83 D HN 0.267 nan 8.370 nan 0.000 0.433 84 I N 1.973 122.622 120.570 0.132 0.000 2.466 84 I HA 0.187 4.372 4.170 0.025 0.000 0.289 84 I C -0.649 175.424 176.117 -0.073 0.000 1.026 84 I CA -1.052 60.227 61.300 -0.034 0.000 1.078 84 I CB 1.618 39.555 38.000 -0.104 0.000 1.249 84 I HN 0.135 nan 8.210 nan 0.000 0.429 85 F N 8.202 127.842 119.950 -0.517 0.000 2.411 85 F HA 0.683 5.223 4.527 0.021 0.000 0.350 85 F C -1.305 174.259 175.800 -0.393 0.000 1.114 85 F CA -0.805 56.677 58.000 -0.863 0.000 1.135 85 F CB 0.748 39.117 39.000 -1.052 0.000 1.120 85 F HN 0.185 nan 8.300 nan 0.000 0.495 86 L N 6.318 127.093 121.223 -0.747 0.000 2.381 86 L HA 0.568 4.924 4.340 0.025 0.000 0.268 86 L C -1.120 175.461 176.870 -0.482 0.000 0.997 86 L CA -0.681 53.852 54.840 -0.513 0.000 0.818 86 L CB 2.253 44.239 42.059 -0.122 0.000 1.310 86 L HN 0.809 nan 8.230 nan 0.000 0.416 87 H N 0.106 118.961 119.070 -0.358 0.000 3.046 87 H HA 0.681 5.251 4.556 0.024 0.000 0.363 87 H C -3.138 171.924 175.328 -0.444 0.000 1.203 87 H CA -2.053 53.800 56.048 -0.325 0.000 1.169 87 H CB 1.917 31.353 29.762 -0.544 0.000 1.851 87 H HN 0.271 nan 8.280 nan 0.000 0.546 88 P HA 0.141 nan 4.420 nan 0.000 0.276 88 P C -0.804 176.156 177.300 -0.566 0.000 1.252 88 P CA -0.554 61.788 63.100 -1.263 0.000 0.802 88 P CB 0.952 31.850 31.700 -1.337 0.000 1.035 89 N N 0.693 119.035 118.700 -0.597 0.000 2.511 89 N HA 0.189 4.944 4.740 0.025 0.000 0.249 89 N C 0.659 175.990 175.510 -0.298 0.000 0.971 89 N CA -0.135 52.704 53.050 -0.351 0.000 0.938 89 N CB 0.979 39.233 38.487 -0.389 0.000 1.131 89 N HN 0.439 nan 8.380 nan 0.000 0.505 90 T N -2.436 111.992 114.554 -0.211 0.000 3.044 90 T HA 0.293 4.658 4.350 0.025 0.000 0.260 90 T C 1.076 175.710 174.700 -0.110 0.000 1.019 90 T CA 0.291 62.289 62.100 -0.169 0.000 0.921 90 T CB 0.282 69.056 68.868 -0.157 0.000 1.053 90 T HN 0.556 nan 8.240 nan 0.000 0.533 91 G N 1.134 109.879 108.800 -0.093 0.000 2.159 91 G HA2 -0.155 3.820 3.960 0.025 0.000 0.227 91 G HA3 -0.155 3.820 3.960 0.025 0.000 0.227 91 G C -0.315 174.559 174.900 -0.043 0.000 0.986 91 G CA 0.025 45.089 45.100 -0.060 0.000 0.651 91 G HN 0.682 nan 8.290 nan 0.000 0.523 92 D N -0.065 120.309 120.400 -0.043 0.000 2.363 92 D HA 0.671 5.326 4.640 0.025 0.000 0.258 92 D C 1.273 177.567 176.300 -0.011 0.000 1.259 92 D CA 0.489 54.472 54.000 -0.029 0.000 0.921 92 D CB 0.647 41.426 40.800 -0.035 0.000 1.201 92 D HN 0.375 nan 8.370 nan 0.000 0.524 93 A N 3.122 125.945 122.820 0.005 0.000 1.883 93 A HA -0.170 4.165 4.320 0.025 0.000 0.217 93 A C 1.909 179.535 177.584 0.069 0.000 1.186 93 A CA 1.110 53.180 52.037 0.055 0.000 0.624 93 A CB -0.357 18.652 19.000 0.015 0.000 0.822 93 A HN 0.531 nan 8.150 nan 0.000 0.444 94 L N -0.155 121.060 121.223 -0.013 0.000 2.017 94 L HA -0.129 4.226 4.340 0.025 0.000 0.208 94 L C 2.473 179.356 176.870 0.021 0.000 1.073 94 L CA 2.494 57.320 54.840 -0.024 0.000 0.745 94 L CB -0.688 41.346 42.059 -0.042 0.000 0.894 94 L HN 0.480 nan 8.230 nan 0.000 0.432 95 R N -0.631 119.872 120.500 0.005 0.000 2.083 95 R HA -0.187 4.168 4.340 0.025 0.000 0.237 95 R C 1.933 178.236 176.300 0.004 0.000 1.137 95 R CA 1.944 58.044 56.100 -0.001 0.000 0.951 95 R CB -0.370 29.917 30.300 -0.022 0.000 0.851 95 R HN 0.440 nan 8.270 nan 0.000 0.434 96 D N -0.527 119.868 120.400 -0.008 0.000 2.123 96 D HA -0.155 4.500 4.640 0.025 0.000 0.196 96 D C 1.838 178.095 176.300 -0.073 0.000 0.992 96 D CA 1.500 55.462 54.000 -0.063 0.000 0.833 96 D CB -0.347 40.389 40.800 -0.107 0.000 0.954 96 D HN 0.455 nan 8.370 nan 0.000 0.455 97 H N -0.232 118.767 119.070 -0.119 0.000 2.372 97 H HA 0.105 4.676 4.556 0.025 0.000 0.301 97 H C 2.113 177.471 175.328 0.050 0.000 1.065 97 H CA 1.056 57.090 56.048 -0.023 0.000 1.364 97 H CB 0.145 29.859 29.762 -0.080 0.000 1.406 97 H HN -0.029 nan 8.280 nan 0.000 0.521 98 R N 0.361 120.945 120.500 0.140 0.000 2.073 98 R HA -0.097 4.258 4.340 0.025 0.000 0.229 98 R C 0.500 176.856 176.300 0.094 0.000 1.120 98 R CA 1.831 57.988 56.100 0.096 0.000 0.967 98 R CB 0.302 30.631 30.300 0.048 0.000 0.862 98 R HN 0.286 nan 8.270 nan 0.000 0.436 99 D N -1.384 119.057 120.400 0.068 0.000 2.454 99 D HA 0.138 4.793 4.640 0.025 0.000 0.214 99 D C 0.110 176.443 176.300 0.055 0.000 1.088 99 D CA 0.562 54.592 54.000 0.049 0.000 0.855 99 D CB 1.264 42.071 40.800 0.010 0.000 1.025 99 D HN 0.263 nan 8.370 nan 0.000 0.502 100 A N 0.334 123.188 122.820 0.058 0.000 2.631 100 A HA 0.639 4.974 4.320 0.025 0.000 0.294 100 A C 0.583 178.231 177.584 0.106 0.000 1.156 100 A CA -0.294 51.772 52.037 0.047 0.000 0.963 100 A CB 0.043 19.020 19.000 -0.039 0.000 1.202 100 A HN 0.067 nan 8.150 nan 0.000 0.523 101 A N 0.149 123.081 122.820 0.186 0.000 2.440 101 A HA 0.571 4.907 4.320 0.025 0.000 0.251 101 A C -0.095 177.572 177.584 0.137 0.000 1.089 101 A CA 0.167 52.351 52.037 0.244 0.000 0.779 101 A CB 0.236 19.482 19.000 0.409 0.000 1.022 101 A HN 0.624 nan 8.150 nan 0.000 0.492 102 V N 1.560 121.432 119.914 -0.070 0.000 2.735 102 V HA 0.570 4.705 4.120 0.025 0.000 0.310 102 V C -1.100 174.808 176.094 -0.311 0.000 1.061 102 V CA -0.427 61.861 62.300 -0.020 0.000 0.913 102 V CB 1.741 33.624 31.823 0.101 0.000 1.005 102 V HN 0.974 nan 8.190 nan 0.000 0.428 103 W N 3.470 124.851 121.300 0.136 0.000 2.781 103 W HA 0.707 5.382 4.660 0.025 0.000 0.333 103 W C -0.612 175.896 176.519 -0.018 0.000 1.047 103 W CA -0.431 56.971 57.345 0.095 0.000 1.236 103 W CB 1.563 31.100 29.460 0.129 0.000 1.394 103 W HN 0.334 nan 8.180 nan 0.000 0.466 104 I N 4.481 125.103 120.570 0.087 0.000 2.301 104 I HA 0.579 4.764 4.170 0.025 0.000 0.292 104 I C 0.997 177.045 176.117 -0.116 0.000 1.046 104 I CA 0.618 61.830 61.300 -0.147 0.000 1.282 104 I CB 0.296 38.056 38.000 -0.401 0.000 1.409 104 I HN 0.800 nan 8.210 nan 0.000 0.484 105 G N 5.497 114.256 108.800 -0.069 0.000 3.035 105 G HA2 -0.174 3.801 3.960 0.025 0.000 0.242 105 G HA3 -0.174 3.801 3.960 0.025 0.000 0.242 105 G C -0.475 174.319 174.900 -0.177 0.000 1.524 105 G CA -0.508 44.571 45.100 -0.036 0.000 1.038 105 G HN 0.625 nan 8.290 nan 0.000 0.561 106 H N 0.911 120.068 119.070 0.145 0.000 2.529 106 H HA 0.689 5.254 4.556 0.015 0.000 0.348 106 H C 0.635 175.868 175.328 -0.158 0.000 1.152 106 H CA 0.032 56.073 56.048 -0.011 0.000 1.202 106 H CB 1.721 31.435 29.762 -0.081 0.000 1.562 106 H HN 0.745 nan 8.280 nan 0.000 0.515 107 S N 1.817 117.276 115.700 -0.401 0.000 2.592 107 S HA 0.267 4.752 4.470 0.025 0.000 0.271 107 S C -0.383 173.569 174.600 -1.080 0.000 1.326 107 S CA -0.708 56.687 58.200 -1.343 0.000 1.024 107 S CB 0.637 63.130 63.200 -1.179 0.000 0.921 107 S HN 0.652 nan 8.310 nan 0.000 0.527 108 H N 0.331 118.510 119.070 -1.485 0.000 2.622 108 H HA 0.341 4.913 4.556 0.026 0.000 0.363 108 H C -0.563 174.575 175.328 -0.316 0.000 1.151 108 H CA -0.787 54.923 56.048 -0.563 0.000 1.184 108 H CB 1.376 31.055 29.762 -0.138 0.000 1.643 108 H HN 0.652 nan 8.280 nan 0.000 0.531 109 E N 2.694 122.867 120.200 -0.045 0.000 2.217 109 E HA 0.118 4.484 4.350 0.025 0.000 0.279 109 E C 0.134 176.771 176.600 0.062 0.000 1.068 109 E CA -0.195 56.208 56.400 0.005 0.000 0.882 109 E CB 0.738 30.423 29.700 -0.024 0.000 1.039 109 E HN 0.330 nan 8.360 nan 0.000 0.418 110 L N 1.646 122.912 121.223 0.072 0.000 2.453 110 L HA 0.115 4.470 4.340 0.025 0.000 0.261 110 L C 0.651 177.506 176.870 -0.025 0.000 1.179 110 L CA -0.670 54.185 54.840 0.025 0.000 0.813 110 L CB 0.570 42.616 42.059 -0.022 0.000 1.110 110 L HN 0.206 nan 8.230 nan 0.000 0.466 111 V N 3.856 123.728 119.914 -0.071 0.000 2.055 111 V HA 0.008 4.143 4.120 0.025 0.000 0.248 111 V C 1.339 177.365 176.094 -0.113 0.000 1.476 111 V CA 0.127 62.376 62.300 -0.085 0.000 1.417 111 V CB -0.504 31.262 31.823 -0.095 0.000 1.465 111 V HN 0.629 nan 8.190 nan 0.000 0.502 112 L N 1.958 123.130 121.223 -0.085 0.000 2.201 112 L HA -0.125 4.230 4.340 0.025 0.000 0.212 112 L C 2.620 179.430 176.870 -0.100 0.000 1.105 112 L CA 1.502 56.283 54.840 -0.099 0.000 0.775 112 L CB -0.369 41.660 42.059 -0.050 0.000 0.913 112 L HN 0.769 nan 8.230 nan 0.000 0.440 113 S N 0.058 115.712 115.700 -0.077 0.000 2.469 113 S HA -0.129 4.356 4.470 0.025 0.000 0.238 113 S C 2.022 176.573 174.600 -0.081 0.000 0.998 113 S CA 0.763 58.922 58.200 -0.068 0.000 0.957 113 S CB -0.334 62.835 63.200 -0.052 0.000 0.764 113 S HN 0.364 nan 8.310 nan 0.000 0.514 114 A N 0.959 123.716 122.820 -0.105 0.000 2.168 114 A HA 0.381 4.716 4.320 0.025 0.000 0.215 114 A C 0.975 178.484 177.584 -0.125 0.000 1.152 114 A CA 0.247 52.217 52.037 -0.111 0.000 0.716 114 A CB -0.437 18.484 19.000 -0.131 0.000 0.794 114 A HN 0.571 nan 8.150 nan 0.000 0.465 115 L N -1.018 120.115 121.223 -0.149 0.000 2.399 115 L HA 0.311 4.666 4.340 0.025 0.000 0.265 115 L C 0.683 177.492 176.870 -0.102 0.000 1.089 115 L CA -0.605 54.139 54.840 -0.161 0.000 0.802 115 L CB 0.305 42.223 42.059 -0.236 0.000 1.180 115 L HN 0.475 nan 8.230 nan 0.000 0.454 116 N N 0.000 118.648 118.700 -0.086 0.000 1.763 116 N HA 0.000 4.755 4.740 0.025 0.000 0.220 116 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 116 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 116 N HN 0.000 nan 8.380 nan 0.000 0.667