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 2hzt_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLVEATLEVI GGKWKXVILX HLTHGKKRTS ELKRLXPNIT QKXLTQQLRE DATA SEQUENCE LEADGVINRI VYNQXXXKVE YELSEYGRSL EGILDXLXAW GANHINR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 L N 0.803 122.020 121.223 -0.010 0.000 2.046 3 L HA -0.013 4.328 4.340 0.001 0.000 0.208 3 L C 2.708 179.570 176.870 -0.013 0.000 1.077 3 L CA 1.532 56.367 54.840 -0.008 0.000 0.747 3 L CB -0.570 41.484 42.059 -0.008 0.000 0.896 3 L HN 0.679 nan 8.230 nan 0.000 0.432 4 V N 0.121 120.022 119.914 -0.021 0.000 2.407 4 V HA -0.280 3.840 4.120 0.001 0.000 0.248 4 V C 2.312 178.389 176.094 -0.028 0.000 1.055 4 V CA 1.981 64.263 62.300 -0.030 0.000 1.049 4 V CB -0.158 31.641 31.823 -0.040 0.000 0.662 4 V HN 0.491 nan 8.190 nan 0.000 0.455 5 E N 0.053 120.240 120.200 -0.023 0.000 2.106 5 E HA -0.142 4.209 4.350 0.001 0.000 0.192 5 E C 2.290 178.882 176.600 -0.013 0.000 0.984 5 E CA 1.198 57.586 56.400 -0.020 0.000 0.806 5 E CB -0.372 29.319 29.700 -0.016 0.000 0.750 5 E HN 0.713 nan 8.360 nan 0.000 0.458 6 A N 0.820 123.635 122.820 -0.007 0.000 1.877 6 A HA -0.197 4.124 4.320 0.001 0.000 0.216 6 A C 2.381 179.968 177.584 0.004 0.000 1.186 6 A CA 1.937 53.975 52.037 0.002 0.000 0.620 6 A CB -0.902 18.103 19.000 0.008 0.000 0.822 6 A HN 0.172 nan 8.150 nan 0.000 0.443 7 T N 0.372 114.923 114.554 -0.005 0.000 2.821 7 T HA -0.042 4.309 4.350 0.001 0.000 0.267 7 T C 1.737 176.425 174.700 -0.021 0.000 1.046 7 T CA 1.324 63.417 62.100 -0.012 0.000 1.139 7 T CB -0.344 68.509 68.868 -0.025 0.000 0.871 7 T HN 0.354 nan 8.240 nan 0.000 0.454 8 L N 1.282 122.490 121.223 -0.026 0.000 2.275 8 L HA -0.081 4.260 4.340 0.001 0.000 0.215 8 L C 2.836 179.694 176.870 -0.021 0.000 1.119 8 L CA 1.215 56.036 54.840 -0.032 0.000 0.790 8 L CB -0.576 41.460 42.059 -0.038 0.000 0.919 8 L HN 0.516 nan 8.230 nan 0.000 0.443 9 E N -0.149 120.045 120.200 -0.010 0.000 2.204 9 E HA -0.139 4.212 4.350 0.001 0.000 0.194 9 E C 1.893 178.495 176.600 0.004 0.000 0.989 9 E CA 1.227 57.626 56.400 -0.002 0.000 0.824 9 E CB -0.023 29.680 29.700 0.005 0.000 0.756 9 E HN 0.327 nan 8.360 nan 0.000 0.477 10 V N 1.867 121.783 119.914 0.004 0.000 2.426 10 V HA -0.061 4.060 4.120 0.001 0.000 0.242 10 V C 2.316 178.406 176.094 -0.006 0.000 1.036 10 V CA 1.443 63.748 62.300 0.008 0.000 1.044 10 V CB -0.177 31.656 31.823 0.017 0.000 0.688 10 V HN 0.501 nan 8.190 nan 0.000 0.462 11 I N -2.075 118.482 120.570 -0.022 0.000 4.025 11 I HA 0.461 4.632 4.170 0.001 0.000 0.336 11 I C 1.687 177.782 176.117 -0.038 0.000 1.390 11 I CA 0.695 61.976 61.300 -0.031 0.000 1.099 11 I CB -0.026 37.945 38.000 -0.047 0.000 1.049 11 I HN 0.104 nan 8.210 nan 0.000 0.394 12 G N 1.236 110.015 108.800 -0.035 0.000 2.539 12 G HA2 0.170 4.130 3.960 0.001 0.000 0.215 12 G HA3 0.170 4.130 3.960 0.001 0.000 0.215 12 G C 0.989 175.861 174.900 -0.048 0.000 1.141 12 G CA 0.348 45.419 45.100 -0.048 0.000 0.806 12 G HN 0.507 nan 8.290 nan 0.000 0.533 13 G N 0.949 109.735 108.800 -0.024 0.000 2.414 13 G HA2 0.328 4.289 3.960 0.001 0.000 0.236 13 G HA3 0.328 4.289 3.960 0.001 0.000 0.236 13 G C 0.327 175.212 174.900 -0.026 0.000 1.293 13 G CA -0.395 44.699 45.100 -0.010 0.000 0.869 13 G HN 0.597 nan 8.290 nan 0.000 0.556 14 K N 1.166 121.529 120.400 -0.061 0.000 2.491 14 K HA -0.014 4.306 4.320 0.001 0.000 0.279 14 K C -0.140 176.418 176.600 -0.070 0.000 1.026 14 K CA -0.008 56.138 56.287 -0.236 0.000 1.070 14 K CB 0.253 32.547 32.500 -0.344 0.000 0.887 14 K HN 0.785 nan 8.250 nan 0.000 0.481 15 W N -0.242 121.047 121.300 -0.019 0.000 0.999 15 W HA -0.270 4.390 4.660 0.001 0.000 0.229 15 W C 0.069 176.573 176.519 -0.026 0.000 0.956 15 W CA 0.755 58.090 57.345 -0.016 0.000 0.366 15 W CB -1.326 28.126 29.460 -0.013 0.000 1.957 15 W HN 0.524 nan 8.180 nan 0.000 1.176 19 I N 1.082 121.716 120.570 0.107 0.000 2.127 19 I HA -0.180 3.991 4.170 0.001 0.000 0.241 19 I C 1.412 177.550 176.117 0.036 0.000 1.075 19 I CA 1.600 62.965 61.300 0.108 0.000 1.334 19 I CB -0.148 37.883 38.000 0.052 0.000 1.040 19 I HN 0.216 nan 8.210 nan 0.000 0.405 23 L N 0.943 122.184 121.223 0.030 0.000 2.291 23 L HA -0.038 4.303 4.340 0.001 0.000 0.214 23 L C 2.046 178.933 176.870 0.028 0.000 1.120 23 L CA 1.409 56.281 54.840 0.052 0.000 0.799 23 L CB -0.412 41.685 42.059 0.063 0.000 0.925 23 L HN 0.128 nan 8.230 nan 0.000 0.446 24 T N -1.536 112.982 114.554 -0.059 0.000 2.897 24 T HA -0.198 4.153 4.350 0.001 0.000 0.271 24 T C 1.324 176.106 174.700 0.137 0.000 1.084 24 T CA 1.278 63.371 62.100 -0.012 0.000 1.123 24 T CB -0.375 68.442 68.868 -0.085 0.000 0.865 24 T HN 0.537 nan 8.240 nan 0.000 0.496 25 H N -0.328 118.777 119.070 0.058 0.000 2.526 25 H HA 0.452 5.009 4.556 0.001 0.000 0.274 25 H C 1.163 176.526 175.328 0.057 0.000 0.999 25 H CA -0.512 55.571 56.048 0.058 0.000 1.157 25 H CB 0.397 30.204 29.762 0.075 0.000 1.407 25 H HN 0.420 nan 8.280 nan 0.000 0.568 26 G N 0.971 109.869 108.800 0.163 0.000 2.392 26 G HA2 -0.143 3.818 3.960 0.001 0.000 0.677 26 G HA3 -0.143 3.818 3.960 0.001 0.000 0.677 26 G C -1.169 173.795 174.900 0.107 0.000 1.334 26 G CA -1.245 43.925 45.100 0.117 0.000 0.961 26 G HN 0.120 nan 8.290 nan 0.000 0.616 27 K N 0.354 120.810 120.400 0.094 0.000 2.494 27 K HA 0.381 4.702 4.320 0.001 0.000 0.273 27 K C 0.116 176.769 176.600 0.088 0.000 0.970 27 K CA 0.457 56.803 56.287 0.098 0.000 0.963 27 K CB 0.348 32.905 32.500 0.095 0.000 0.913 27 K HN 0.545 nan 8.250 nan 0.000 0.502 28 K N 1.281 121.743 120.400 0.102 0.000 2.557 28 K HA 0.194 4.514 4.320 0.001 0.000 0.261 28 K C -1.129 175.536 176.600 0.109 0.000 0.932 28 K CA -0.914 55.421 56.287 0.080 0.000 0.829 28 K CB 2.455 35.000 32.500 0.075 0.000 1.358 28 K HN 0.520 nan 8.250 nan 0.000 0.430 29 R N 0.428 120.959 120.500 0.051 0.000 2.528 29 R HA 0.237 4.578 4.340 0.001 0.000 0.271 29 R C 0.398 176.756 176.300 0.096 0.000 1.056 29 R CA -0.015 56.123 56.100 0.062 0.000 1.117 29 R CB 0.795 31.081 30.300 -0.024 0.000 1.085 29 R HN 0.604 nan 8.270 nan 0.000 0.530 30 T N 0.727 115.368 114.554 0.145 0.000 2.737 30 T HA -0.223 4.128 4.350 0.001 0.000 0.269 30 T C 1.698 176.398 174.700 0.001 0.000 1.040 30 T CA 2.209 64.359 62.100 0.084 0.000 1.142 30 T CB -0.297 68.630 68.868 0.098 0.000 0.861 30 T HN 0.802 nan 8.240 nan 0.000 0.456 31 S N 0.977 116.673 115.700 -0.005 0.000 2.402 31 S HA -0.062 4.409 4.470 0.001 0.000 0.229 31 S C 1.948 176.519 174.600 -0.048 0.000 1.021 31 S CA 0.721 58.901 58.200 -0.032 0.000 0.974 31 S CB -0.213 62.969 63.200 -0.030 0.000 0.800 31 S HN 0.273 nan 8.310 nan 0.000 0.484 32 E N 1.747 121.922 120.200 -0.042 0.000 2.047 32 E HA 0.040 4.391 4.350 0.001 0.000 0.191 32 E C 2.085 178.624 176.600 -0.102 0.000 0.987 32 E CA 0.970 57.335 56.400 -0.059 0.000 0.799 32 E CB -0.488 29.188 29.700 -0.039 0.000 0.752 32 E HN 0.582 nan 8.360 nan 0.000 0.449 33 L N 0.642 121.808 121.223 -0.095 0.000 2.042 33 L HA -0.214 4.127 4.340 0.001 0.000 0.210 33 L C 2.590 179.360 176.870 -0.167 0.000 1.076 33 L CA 1.286 56.034 54.840 -0.154 0.000 0.749 33 L CB -0.439 41.562 42.059 -0.098 0.000 0.893 33 L HN 0.056 nan 8.230 nan 0.000 0.432 34 K N 0.612 120.936 120.400 -0.127 0.000 2.063 34 K HA -0.223 4.098 4.320 0.001 0.000 0.208 34 K C 2.224 178.752 176.600 -0.119 0.000 1.048 34 K CA 1.516 57.724 56.287 -0.130 0.000 0.928 34 K CB -0.194 32.247 32.500 -0.099 0.000 0.713 34 K HN 0.051 nan 8.250 nan 0.000 0.442 35 R N -0.326 120.113 120.500 -0.102 0.000 2.115 35 R HA 0.041 4.382 4.340 0.001 0.000 0.226 35 R C 0.383 176.627 176.300 -0.093 0.000 1.100 35 R CA 0.516 56.566 56.100 -0.083 0.000 0.980 35 R CB -0.093 30.167 30.300 -0.066 0.000 0.875 35 R HN 0.112 nan 8.270 nan 0.000 0.445 39 N N 0.763 119.430 118.700 -0.055 0.000 2.236 39 N HA 0.208 4.948 4.740 0.001 0.000 0.196 39 N C 0.481 175.854 175.510 -0.229 0.000 1.114 39 N CA 0.067 53.117 53.050 -0.001 0.000 0.859 39 N CB 1.722 40.369 38.487 0.268 0.000 0.982 39 N HN 0.431 nan 8.380 nan 0.000 0.493 40 I N 1.658 121.865 120.570 -0.605 0.000 2.437 40 I HA 0.130 4.301 4.170 0.001 0.000 0.298 40 I C 0.454 176.327 176.117 -0.406 0.000 0.984 40 I CA -0.426 60.362 61.300 -0.854 0.000 1.214 40 I CB 1.356 38.522 38.000 -1.390 0.000 1.365 40 I HN -0.023 nan 8.210 nan 0.000 0.469 41 T N 2.819 117.203 114.554 -0.283 0.000 2.816 41 T HA 0.166 4.517 4.350 0.001 0.000 0.282 41 T C 0.777 175.380 174.700 -0.162 0.000 0.993 41 T CA -0.486 61.517 62.100 -0.161 0.000 0.994 41 T CB 1.389 70.205 68.868 -0.086 0.000 1.025 41 T HN 0.585 nan 8.240 nan 0.000 0.529 42 Q N 0.334 120.070 119.800 -0.108 0.000 2.124 42 Q HA 0.033 4.374 4.340 0.001 0.000 0.202 42 Q C 0.917 176.871 176.000 -0.077 0.000 0.977 42 Q CA 1.351 57.100 55.803 -0.089 0.000 0.850 42 Q CB -0.266 28.437 28.738 -0.058 0.000 0.901 42 Q HN 0.662 nan 8.270 nan 0.000 0.429 46 T N -1.878 112.618 114.554 -0.097 0.000 2.788 46 T HA -0.209 4.142 4.350 0.001 0.000 0.268 46 T C 1.592 176.262 174.700 -0.050 0.000 1.044 46 T CA 1.857 63.916 62.100 -0.067 0.000 1.139 46 T CB -0.430 68.420 68.868 -0.029 0.000 0.867 46 T HN 0.549 nan 8.240 nan 0.000 0.454 47 Q N 0.152 119.930 119.800 -0.037 0.000 2.079 47 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 47 Q C 2.500 178.492 176.000 -0.014 0.000 0.974 47 Q CA 1.176 56.971 55.803 -0.013 0.000 0.840 47 Q CB -0.080 28.659 28.738 0.002 0.000 0.898 47 Q HN 0.471 nan 8.270 nan 0.000 0.430 48 Q N 0.248 120.035 119.800 -0.021 0.000 2.119 48 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 48 Q C 2.207 178.175 176.000 -0.054 0.000 0.972 48 Q CA 0.910 56.707 55.803 -0.009 0.000 0.847 48 Q CB -0.181 28.572 28.738 0.026 0.000 0.903 48 Q HN 0.439 nan 8.270 nan 0.000 0.433 49 L N 0.062 121.209 121.223 -0.127 0.000 2.093 49 L HA -0.137 4.204 4.340 0.001 0.000 0.208 49 L C 2.523 179.333 176.870 -0.100 0.000 1.085 49 L CA 1.015 55.718 54.840 -0.228 0.000 0.755 49 L CB -0.250 41.504 42.059 -0.508 0.000 0.904 49 L HN 0.143 nan 8.230 nan 0.000 0.435 50 R N -0.019 120.457 120.500 -0.039 0.000 2.081 50 R HA -0.152 4.189 4.340 0.001 0.000 0.235 50 R C 2.150 178.464 176.300 0.023 0.000 1.131 50 R CA 1.324 57.435 56.100 0.018 0.000 0.960 50 R CB -0.247 30.066 30.300 0.022 0.000 0.856 50 R HN 0.420 nan 8.270 nan 0.000 0.436 51 E N 0.633 120.840 120.200 0.011 0.000 2.106 51 E HA -0.131 4.220 4.350 0.001 0.000 0.192 51 E C 2.014 178.630 176.600 0.026 0.000 0.984 51 E CA 0.828 57.240 56.400 0.020 0.000 0.806 51 E CB -0.011 29.700 29.700 0.019 0.000 0.750 51 E HN 0.271 nan 8.360 nan 0.000 0.458 52 L N 0.850 122.082 121.223 0.015 0.000 2.093 52 L HA -0.179 4.162 4.340 0.001 0.000 0.208 52 L C 2.598 179.501 176.870 0.054 0.000 1.085 52 L CA 1.104 55.959 54.840 0.024 0.000 0.755 52 L CB -0.222 41.835 42.059 -0.003 0.000 0.904 52 L HN 0.169 nan 8.230 nan 0.000 0.435 53 E N 0.232 120.469 120.200 0.063 0.000 2.072 53 E HA -0.214 4.137 4.350 0.001 0.000 0.191 53 E C 2.236 178.884 176.600 0.080 0.000 0.985 53 E CA 1.020 57.478 56.400 0.097 0.000 0.801 53 E CB 0.024 29.803 29.700 0.132 0.000 0.750 53 E HN 0.448 nan 8.360 nan 0.000 0.452 54 A N 1.174 124.032 122.820 0.062 0.000 1.972 54 A HA -0.178 4.143 4.320 0.001 0.000 0.219 54 A C 1.577 179.195 177.584 0.057 0.000 1.169 54 A CA 1.703 53.771 52.037 0.051 0.000 0.635 54 A CB -0.261 18.762 19.000 0.039 0.000 0.810 54 A HN 0.227 nan 8.150 nan 0.000 0.446 55 D N -1.279 119.164 120.400 0.070 0.000 2.349 55 D HA 0.229 4.870 4.640 0.001 0.000 0.224 55 D C 1.412 177.805 176.300 0.156 0.000 1.029 55 D CA 1.033 55.091 54.000 0.096 0.000 0.879 55 D CB -0.021 40.833 40.800 0.089 0.000 0.906 55 D HN 0.586 nan 8.370 nan 0.000 0.528 56 G N 0.955 109.836 108.800 0.136 0.000 2.148 56 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 56 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 56 G C 1.259 176.317 174.900 0.263 0.000 0.981 56 G CA 0.727 45.934 45.100 0.179 0.000 0.670 56 G HN 0.417 nan 8.290 nan 0.000 0.528 57 V N -1.359 118.662 119.914 0.177 0.000 3.406 57 V HA 0.586 4.706 4.120 0.001 0.000 0.263 57 V C 1.199 177.338 176.094 0.076 0.000 1.172 57 V CA 1.198 63.550 62.300 0.087 0.000 1.140 57 V CB -0.626 31.189 31.823 -0.012 0.000 0.784 57 V HN 1.135 nan 8.190 nan 0.000 0.467 58 I N -2.070 118.562 120.570 0.104 0.000 2.969 58 I HA 0.634 4.805 4.170 0.001 0.000 0.307 58 I C -1.244 174.962 176.117 0.149 0.000 1.149 58 I CA -1.062 60.313 61.300 0.125 0.000 1.008 58 I CB 2.304 40.389 38.000 0.143 0.000 1.232 58 I HN -0.033 nan 8.210 nan 0.000 0.435 59 N N 2.337 121.127 118.700 0.149 0.000 2.321 59 N HA 0.473 5.214 4.740 0.001 0.000 0.299 59 N C -1.240 174.322 175.510 0.088 0.000 1.048 59 N CA -0.930 52.184 53.050 0.107 0.000 0.836 59 N CB 2.183 40.706 38.487 0.061 0.000 1.269 59 N HN 0.519 nan 8.380 nan 0.000 0.486 60 R N 2.789 123.303 120.500 0.023 0.000 2.254 60 R HA 0.422 4.763 4.340 0.001 0.000 0.318 60 R C -1.032 175.156 176.300 -0.186 0.000 1.031 60 R CA -0.312 55.661 56.100 -0.212 0.000 0.905 60 R CB 0.471 30.700 30.300 -0.119 0.000 1.050 60 R HN 0.559 nan 8.270 nan 0.000 0.456 61 I N 5.311 125.734 120.570 -0.245 0.000 2.355 61 I HA 0.228 4.399 4.170 0.001 0.000 0.288 61 I C -0.603 175.471 176.117 -0.071 0.000 0.999 61 I CA -1.022 60.203 61.300 -0.125 0.000 1.163 61 I CB 1.927 39.906 38.000 -0.036 0.000 1.316 61 I HN 0.305 nan 8.210 nan 0.000 0.454 62 V N 7.127 126.987 119.914 -0.090 0.000 2.350 62 V HA 0.219 4.339 4.120 0.001 0.000 0.276 62 V C -0.685 175.386 176.094 -0.038 0.000 1.028 62 V CA -0.519 61.769 62.300 -0.021 0.000 0.860 62 V CB 0.590 32.391 31.823 -0.037 0.000 0.990 62 V HN 0.389 nan 8.190 nan 0.000 0.453 63 Y N 3.632 123.898 120.300 -0.056 0.000 2.454 63 Y HA 0.316 4.866 4.550 0.001 0.000 0.345 63 Y C 1.161 177.044 175.900 -0.029 0.000 0.970 63 Y CA -0.930 57.147 58.100 -0.038 0.000 1.204 63 Y CB 0.430 38.869 38.460 -0.035 0.000 1.122 63 Y HN 0.546 nan 8.280 nan 0.000 0.514 64 N N 6.403 125.143 118.700 0.067 0.000 2.543 64 N HA -0.025 4.716 4.740 0.001 0.000 0.289 64 N C -0.235 175.309 175.510 0.056 0.000 1.223 64 N CA 0.246 53.322 53.050 0.043 0.000 1.080 64 N CB 0.020 38.513 38.487 0.008 0.000 1.450 64 N HN 0.772 nan 8.380 nan 0.000 0.501 70 V N 3.588 123.494 119.914 -0.015 0.000 2.531 70 V HA 0.480 4.601 4.120 0.001 0.000 0.301 70 V C -0.550 175.483 176.094 -0.101 0.000 1.034 70 V CA -0.683 61.594 62.300 -0.038 0.000 0.865 70 V CB 1.707 33.493 31.823 -0.062 0.000 0.995 70 V HN 0.772 nan 8.190 nan 0.000 0.424 71 E N 2.940 123.059 120.200 -0.136 0.000 2.299 71 E HA 0.671 5.022 4.350 0.001 0.000 0.265 71 E C -1.852 174.537 176.600 -0.351 0.000 0.911 71 E CA -0.804 55.533 56.400 -0.105 0.000 0.789 71 E CB 2.815 32.543 29.700 0.046 0.000 1.246 71 E HN 0.605 nan 8.360 nan 0.000 0.427 72 Y N 0.453 120.791 120.300 0.063 0.000 2.462 72 Y HA 0.277 4.828 4.550 0.001 0.000 0.346 72 Y C -0.076 175.858 175.900 0.056 0.000 0.976 72 Y CA -0.826 57.307 58.100 0.055 0.000 1.044 72 Y CB 2.071 40.554 38.460 0.040 0.000 1.230 72 Y HN 0.486 nan 8.280 nan 0.000 0.455 73 E N 1.769 122.079 120.200 0.184 0.000 2.367 73 E HA 0.509 4.860 4.350 0.001 0.000 0.273 73 E C -1.916 174.753 176.600 0.116 0.000 0.903 73 E CA -1.233 55.243 56.400 0.127 0.000 0.764 73 E CB 2.243 31.996 29.700 0.087 0.000 1.252 73 E HN 0.480 nan 8.360 nan 0.000 0.446 74 L N 2.817 124.091 121.223 0.086 0.000 2.462 74 L HA 0.168 4.508 4.340 0.001 0.000 0.272 74 L C 0.068 176.976 176.870 0.064 0.000 1.166 74 L CA 0.476 55.354 54.840 0.063 0.000 0.880 74 L CB 0.827 42.910 42.059 0.039 0.000 1.142 74 L HN 0.753 nan 8.230 nan 0.000 0.473 75 S N 2.805 118.548 115.700 0.071 0.000 2.634 75 S HA 0.152 4.623 4.470 0.001 0.000 0.261 75 S C 0.994 175.640 174.600 0.078 0.000 1.271 75 S CA 0.038 58.288 58.200 0.084 0.000 0.985 75 S CB 0.571 63.841 63.200 0.116 0.000 0.968 75 S HN 0.766 nan 8.310 nan 0.000 0.568 76 E N -0.240 120.014 120.200 0.091 0.000 2.085 76 E HA -0.229 4.121 4.350 0.001 0.000 0.194 76 E C 1.704 178.374 176.600 0.118 0.000 0.994 76 E CA 1.325 57.777 56.400 0.087 0.000 0.801 76 E CB -0.308 29.442 29.700 0.084 0.000 0.743 76 E HN 0.826 nan 8.360 nan 0.000 0.453 77 Y N 0.638 120.948 120.300 0.017 0.000 2.224 77 Y HA -0.044 4.506 4.550 0.001 0.000 0.289 77 Y C 2.094 178.003 175.900 0.015 0.000 1.146 77 Y CA 1.783 59.892 58.100 0.014 0.000 1.182 77 Y CB -0.756 37.712 38.460 0.013 0.000 0.983 77 Y HN 0.076 nan 8.280 nan 0.000 0.524 78 G N -0.083 108.666 108.800 -0.085 0.000 2.432 78 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 78 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 78 G C 1.735 176.555 174.900 -0.133 0.000 1.135 78 G CA 0.648 45.652 45.100 -0.160 0.000 0.767 78 G HN 0.379 nan 8.290 nan 0.000 0.550 79 R N 0.874 121.337 120.500 -0.063 0.000 2.241 79 R HA -0.032 4.309 4.340 0.001 0.000 0.224 79 R C 2.723 178.987 176.300 -0.060 0.000 1.101 79 R CA 1.140 57.217 56.100 -0.039 0.000 0.995 79 R CB -0.107 30.194 30.300 0.001 0.000 0.870 79 R HN 0.485 nan 8.270 nan 0.000 0.463 80 S N 0.053 115.689 115.700 -0.107 0.000 2.603 80 S HA 0.001 4.472 4.470 0.001 0.000 0.229 80 S C 1.557 176.087 174.600 -0.117 0.000 0.972 80 S CA 0.599 58.740 58.200 -0.099 0.000 0.935 80 S CB -0.056 63.079 63.200 -0.109 0.000 0.769 80 S HN 0.273 nan 8.310 nan 0.000 0.536 81 L N 0.388 121.530 121.223 -0.135 0.000 2.585 81 L HA 0.268 4.609 4.340 0.001 0.000 0.226 81 L C 2.344 179.172 176.870 -0.069 0.000 1.113 81 L CA 0.210 54.982 54.840 -0.112 0.000 0.876 81 L CB -0.198 41.781 42.059 -0.133 0.000 1.072 81 L HN 0.307 nan 8.230 nan 0.000 0.468 82 E N 0.601 120.769 120.200 -0.052 0.000 2.118 82 E HA -0.179 4.172 4.350 0.001 0.000 0.195 82 E C 2.181 178.770 176.600 -0.019 0.000 0.992 82 E CA 1.161 57.544 56.400 -0.028 0.000 0.804 82 E CB -0.111 29.582 29.700 -0.012 0.000 0.741 82 E HN 0.561 nan 8.360 nan 0.000 0.458 83 G N 1.366 110.154 108.800 -0.020 0.000 2.421 83 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 83 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 83 G C 1.595 176.487 174.900 -0.014 0.000 1.171 83 G CA 0.562 45.656 45.100 -0.011 0.000 0.775 83 G HN 0.125 nan 8.290 nan 0.000 0.543 84 I N 0.066 120.618 120.570 -0.029 0.000 2.208 84 I HA -0.149 4.022 4.170 0.001 0.000 0.245 84 I C 2.600 178.700 176.117 -0.029 0.000 1.097 84 I CA 0.622 61.901 61.300 -0.035 0.000 1.363 84 I CB -0.213 37.756 38.000 -0.053 0.000 1.051 84 I HN 0.172 nan 8.210 nan 0.000 0.413 85 L N 0.618 121.822 121.223 -0.031 0.000 2.017 85 L HA -0.139 4.201 4.340 0.001 0.000 0.208 85 L C 1.056 177.925 176.870 -0.002 0.000 1.073 85 L CA 1.807 56.632 54.840 -0.026 0.000 0.745 85 L CB -0.692 41.345 42.059 -0.036 0.000 0.894 85 L HN 0.147 nan 8.230 nan 0.000 0.432 91 W N 1.752 123.055 121.300 0.005 0.000 2.381 91 W HA 0.103 4.763 4.660 0.001 0.000 0.301 91 W C 2.096 178.634 176.519 0.032 0.000 1.205 91 W CA 2.878 60.229 57.345 0.010 0.000 1.285 91 W CB -0.137 29.315 29.460 -0.013 0.000 1.133 91 W HN 0.348 nan 8.180 nan 0.000 0.521 92 G N 0.009 108.987 108.800 0.296 0.000 2.422 92 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 92 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 92 G C 1.560 176.485 174.900 0.042 0.000 1.146 92 G CA 1.218 46.431 45.100 0.188 0.000 0.769 92 G HN 0.429 nan 8.290 nan 0.000 0.547 93 A N 1.304 124.134 122.820 0.016 0.000 1.877 93 A HA -0.111 4.210 4.320 0.001 0.000 0.216 93 A C 2.141 179.678 177.584 -0.079 0.000 1.186 93 A CA 2.070 54.097 52.037 -0.017 0.000 0.620 93 A CB -0.655 18.343 19.000 -0.004 0.000 0.822 93 A HN 0.466 nan 8.150 nan 0.000 0.443 94 N N -1.036 117.579 118.700 -0.141 0.000 2.120 94 N HA -0.235 4.506 4.740 0.001 0.000 0.188 94 N C 1.673 177.024 175.510 -0.265 0.000 1.024 94 N CA 2.037 54.963 53.050 -0.206 0.000 0.852 94 N CB -0.417 37.908 38.487 -0.270 0.000 1.003 94 N HN 0.653 nan 8.380 nan 0.000 0.424 95 H N 0.356 119.133 119.070 -0.488 0.000 2.352 95 H HA -0.084 4.473 4.556 0.001 0.000 0.299 95 H C 1.912 177.103 175.328 -0.228 0.000 1.097 95 H CA 2.426 58.188 56.048 -0.477 0.000 1.311 95 H CB -0.292 29.104 29.762 -0.609 0.000 1.377 95 H HN 0.519 nan 8.280 nan 0.000 0.504 96 I N -2.448 118.022 120.570 -0.167 0.000 2.584 96 I HA -0.064 4.107 4.170 0.001 0.000 0.255 96 I C 1.235 177.265 176.117 -0.145 0.000 1.145 96 I CA 1.196 62.405 61.300 -0.152 0.000 1.462 96 I CB -0.244 37.736 38.000 -0.034 0.000 1.102 96 I HN 0.117 nan 8.210 nan 0.000 0.433 97 N N 1.734 120.358 118.700 -0.126 0.000 2.412 97 N HA 0.006 4.747 4.740 0.001 0.000 0.184 97 N C 1.039 176.475 175.510 -0.124 0.000 1.101 97 N CA 0.129 53.118 53.050 -0.102 0.000 0.881 97 N CB 0.110 38.551 38.487 -0.077 0.000 0.969 97 N HN 0.477 nan 8.380 nan 0.000 0.459 98 R N 0.000 120.394 120.500 -0.177 0.000 2.786 98 R HA 0.000 4.341 4.340 0.001 0.000 0.208 98 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 98 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535