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 2wc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAEVMSHVTA HFGKTLEEcR EESGLSVDIL DEFKHFWSDD FDVVHRELGc DATA SEQUENCE AIIcMSNKFS LMDDDVRMHH VNMDEYIKSF PNGQVLAEKM VKLIHNcEKQ DATA SEQUENCE FDTETDDcTR VVKVAAcFKE DSRKEGIAPE VAMVEAVIEK Y 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.660 174.700 -0.066 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 2 A N 0.101 122.866 122.820 -0.092 0.000 1.969 2 A HA 0.077 4.398 4.320 0.001 0.000 0.218 2 A C 2.101 179.610 177.584 -0.126 0.000 1.169 2 A CA 2.075 54.020 52.037 -0.153 0.000 0.635 2 A CB -1.076 17.832 19.000 -0.154 0.000 0.810 2 A HN 0.982 nan 8.150 nan 0.000 0.445 3 E N -0.065 120.099 120.200 -0.061 0.000 2.051 3 E HA -0.136 4.214 4.350 0.001 0.000 0.192 3 E C 1.788 178.426 176.600 0.064 0.000 0.991 3 E CA 1.533 57.932 56.400 -0.002 0.000 0.799 3 E CB -0.142 29.571 29.700 0.022 0.000 0.748 3 E HN 0.295 nan 8.360 nan 0.000 0.449 4 V N 0.987 120.912 119.914 0.018 0.000 2.407 4 V HA -0.265 3.856 4.120 0.001 0.000 0.248 4 V C 2.434 178.508 176.094 -0.034 0.000 1.055 4 V CA 1.857 64.163 62.300 0.011 0.000 1.049 4 V CB -0.467 31.343 31.823 -0.020 0.000 0.662 4 V HN 0.401 nan 8.190 nan 0.000 0.455 5 M N 1.242 120.798 119.600 -0.073 0.000 2.229 5 M HA -0.116 4.364 4.480 0.001 0.000 0.264 5 M C 2.356 178.577 176.300 -0.132 0.000 1.063 5 M CA 2.024 57.260 55.300 -0.106 0.000 1.114 5 M CB -0.571 31.922 32.600 -0.178 0.000 1.387 5 M HN 0.503 nan 8.290 nan 0.000 0.420 6 S N -1.212 114.405 115.700 -0.139 0.000 2.383 6 S HA -0.180 4.290 4.470 0.001 0.000 0.227 6 S C 2.037 176.554 174.600 -0.138 0.000 1.026 6 S CA 1.215 59.326 58.200 -0.148 0.000 0.981 6 S CB -1.027 62.073 63.200 -0.167 0.000 0.818 6 S HN 0.623 nan 8.310 nan 0.000 0.472 7 H N 0.771 119.747 119.070 -0.157 0.000 2.357 7 H HA 0.061 4.620 4.556 0.004 0.000 0.301 7 H C 2.413 177.419 175.328 -0.538 0.000 1.082 7 H CA 1.682 57.611 56.048 -0.199 0.000 1.342 7 H CB -0.289 29.397 29.762 -0.127 0.000 1.389 7 H HN 0.322 nan 8.280 nan 0.000 0.511 8 V N 0.776 120.311 119.914 -0.631 0.000 2.295 8 V HA -0.242 3.878 4.120 0.001 0.000 0.246 8 V C 2.490 178.483 176.094 -0.169 0.000 1.049 8 V CA 2.185 63.955 62.300 -0.884 0.000 1.024 8 V CB -0.820 30.680 31.823 -0.537 0.000 0.648 8 V HN 0.470 nan 8.190 nan 0.000 0.447 9 T N 0.580 115.164 114.554 0.049 0.000 2.684 9 T HA -0.196 4.155 4.350 0.001 0.000 0.267 9 T C 2.074 176.963 174.700 0.315 0.000 1.036 9 T CA 1.704 63.998 62.100 0.322 0.000 1.148 9 T CB -0.508 68.638 68.868 0.464 0.000 0.863 9 T HN 0.580 nan 8.240 nan 0.000 0.436 10 A N 1.269 124.190 122.820 0.168 0.000 1.940 10 A HA -0.206 4.114 4.320 0.001 0.000 0.219 10 A C 2.187 179.898 177.584 0.211 0.000 1.176 10 A CA 1.825 53.962 52.037 0.167 0.000 0.631 10 A CB -0.815 18.241 19.000 0.094 0.000 0.814 10 A HN 0.685 nan 8.150 nan 0.000 0.446 11 H N -2.020 117.144 119.070 0.157 0.000 2.317 11 H HA -0.082 4.482 4.556 0.014 0.000 0.304 11 H C 1.981 177.467 175.328 0.263 0.000 1.067 11 H CA 1.696 57.876 56.048 0.221 0.000 1.352 11 H CB -0.482 29.496 29.762 0.359 0.000 1.398 11 H HN 0.424 nan 8.280 nan 0.000 0.510 12 F N 1.701 121.830 119.950 0.299 0.000 2.120 12 F HA -0.116 4.415 4.527 0.007 0.000 0.300 12 F C 2.545 178.287 175.800 -0.097 0.000 1.095 12 F CA 1.912 60.047 58.000 0.224 0.000 1.249 12 F CB -0.693 38.406 39.000 0.165 0.000 0.995 12 F HN 0.230 nan 8.300 nan 0.000 0.480 13 G N -0.169 108.644 108.800 0.022 0.000 2.509 13 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 13 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 13 G C 1.629 176.447 174.900 -0.137 0.000 1.124 13 G CA 0.578 45.604 45.100 -0.124 0.000 0.776 13 G HN 0.373 nan 8.290 nan 0.000 0.547 14 K N 0.393 120.715 120.400 -0.131 0.000 2.281 14 K HA -0.083 4.237 4.320 0.001 0.000 0.203 14 K C 2.389 178.885 176.600 -0.174 0.000 1.046 14 K CA 1.475 57.679 56.287 -0.139 0.000 0.938 14 K CB -0.141 32.260 32.500 -0.164 0.000 0.737 14 K HN 0.459 nan 8.250 nan 0.000 0.458 15 T N -0.969 113.427 114.554 -0.265 0.000 3.169 15 T HA 0.069 4.420 4.350 0.001 0.000 0.250 15 T C 1.510 176.045 174.700 -0.276 0.000 1.111 15 T CA -0.164 61.760 62.100 -0.293 0.000 1.010 15 T CB -0.010 68.611 68.868 -0.413 0.000 0.984 15 T HN -0.023 nan 8.240 nan 0.000 0.537 16 L N 1.891 122.975 121.223 -0.231 0.000 1.971 16 L HA -0.068 4.273 4.340 0.001 0.000 0.215 16 L C 2.431 179.246 176.870 -0.092 0.000 1.072 16 L CA 1.947 56.702 54.840 -0.141 0.000 0.758 16 L CB -0.727 41.320 42.059 -0.021 0.000 0.889 16 L HN 0.126 nan 8.230 nan 0.000 0.433 17 E N 0.154 120.310 120.200 -0.074 0.000 2.051 17 E HA -0.260 4.091 4.350 0.001 0.000 0.192 17 E C 2.012 178.572 176.600 -0.067 0.000 0.991 17 E CA 1.516 57.885 56.400 -0.052 0.000 0.799 17 E CB -0.462 29.214 29.700 -0.041 0.000 0.748 17 E HN 0.817 nan 8.360 nan 0.000 0.449 18 E N -0.102 120.044 120.200 -0.091 0.000 2.333 18 E HA -0.147 4.204 4.350 0.001 0.000 0.198 18 E C 1.541 178.080 176.600 -0.102 0.000 1.007 18 E CA 1.070 57.413 56.400 -0.096 0.000 0.845 18 E CB -0.197 29.434 29.700 -0.115 0.000 0.766 18 E HN 0.113 nan 8.360 nan 0.000 0.507 19 c N 0.404 118.936 118.600 -0.113 0.000 2.926 19 c HA 0.273 4.844 4.570 0.001 0.000 0.272 19 c C 2.415 176.465 174.090 -0.066 0.000 1.249 19 c CA -0.308 55.957 56.329 -0.107 0.000 1.691 19 c CB -0.906 41.514 42.510 -0.149 0.000 1.983 19 c HN 0.472 nan 8.230 nan 0.000 0.615 20 R N 1.607 122.076 120.500 -0.050 0.000 2.083 20 R HA -0.137 4.204 4.340 0.001 0.000 0.237 20 R C 2.008 178.297 176.300 -0.019 0.000 1.137 20 R CA 1.645 57.730 56.100 -0.024 0.000 0.951 20 R CB -0.069 30.221 30.300 -0.017 0.000 0.851 20 R HN 0.456 nan 8.270 nan 0.000 0.434 21 E N 0.807 120.992 120.200 -0.025 0.000 2.051 21 E HA -0.224 4.127 4.350 0.001 0.000 0.192 21 E C 1.830 178.419 176.600 -0.018 0.000 0.991 21 E CA 1.859 58.248 56.400 -0.019 0.000 0.799 21 E CB -0.293 29.393 29.700 -0.022 0.000 0.748 21 E HN 0.679 nan 8.360 nan 0.000 0.449 22 E N 0.657 120.841 120.200 -0.026 0.000 2.268 22 E HA -0.048 4.302 4.350 0.001 0.000 0.195 22 E C 1.786 178.377 176.600 -0.015 0.000 0.995 22 E CA 1.044 57.430 56.400 -0.023 0.000 0.836 22 E CB -0.097 29.583 29.700 -0.034 0.000 0.763 22 E HN -0.034 nan 8.360 nan 0.000 0.491 23 S N 0.263 115.955 115.700 -0.012 0.000 2.470 23 S HA 0.162 4.632 4.470 0.001 0.000 0.225 23 S C 1.506 176.113 174.600 0.012 0.000 1.006 23 S CA 0.462 58.663 58.200 0.002 0.000 0.934 23 S CB 0.327 63.531 63.200 0.006 0.000 0.778 23 S HN 0.625 nan 8.310 nan 0.000 0.517 24 G N 1.347 110.150 108.800 0.006 0.000 2.176 24 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 24 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 24 G C -0.165 174.741 174.900 0.011 0.000 1.024 24 G CA 0.183 45.288 45.100 0.009 0.000 0.755 24 G HN 0.478 nan 8.290 nan 0.000 0.507 25 L N 1.765 122.995 121.223 0.010 0.000 2.288 25 L HA 0.724 5.065 4.340 0.001 0.000 0.283 25 L C 0.846 177.716 176.870 0.000 0.000 1.072 25 L CA -0.110 54.736 54.840 0.010 0.000 0.862 25 L CB 0.963 43.041 42.059 0.032 0.000 1.245 25 L HN 0.261 nan 8.230 nan 0.000 0.432 26 S N 2.482 118.173 115.700 -0.015 0.000 2.558 26 S HA 0.027 4.497 4.470 0.001 0.000 0.287 26 S C 1.653 176.250 174.600 -0.004 0.000 1.321 26 S CA 0.009 58.202 58.200 -0.012 0.000 1.048 26 S CB 0.727 63.914 63.200 -0.022 0.000 0.844 26 S HN 0.692 nan 8.310 nan 0.000 0.512 27 V N 1.753 121.670 119.914 0.006 0.000 2.688 27 V HA -0.082 4.039 4.120 0.001 0.000 0.256 27 V C 1.700 177.804 176.094 0.017 0.000 1.084 27 V CA 1.955 64.265 62.300 0.017 0.000 1.103 27 V CB -0.803 31.030 31.823 0.017 0.000 0.688 27 V HN 0.744 nan 8.190 nan 0.000 0.480 28 D N 0.509 120.911 120.400 0.004 0.000 2.183 28 D HA 0.037 4.678 4.640 0.001 0.000 0.203 28 D C 2.074 178.376 176.300 0.003 0.000 0.969 28 D CA 1.409 55.412 54.000 0.005 0.000 0.842 28 D CB -0.012 40.787 40.800 -0.001 0.000 0.957 28 D HN 0.517 nan 8.370 nan 0.000 0.484 29 I N -0.400 120.149 120.570 -0.036 0.000 2.235 29 I HA -0.086 4.084 4.170 0.001 0.000 0.241 29 I C 0.456 176.646 176.117 0.120 0.000 1.085 29 I CA 0.497 61.748 61.300 -0.081 0.000 1.378 29 I CB 0.294 38.117 38.000 -0.295 0.000 1.076 29 I HN -0.058 nan 8.210 nan 0.000 0.415 30 L N 0.859 122.132 121.223 0.083 0.000 2.562 30 L HA 0.237 4.578 4.340 0.001 0.000 0.266 30 L C -0.166 176.738 176.870 0.056 0.000 0.949 30 L CA -0.329 54.551 54.840 0.067 0.000 0.879 30 L CB 1.245 43.336 42.059 0.053 0.000 1.278 30 L HN 0.060 nan 8.230 nan 0.000 0.404 31 D N 2.169 122.611 120.400 0.070 0.000 2.262 31 D HA 0.075 4.715 4.640 0.001 0.000 0.212 31 D C -0.437 175.920 176.300 0.094 0.000 0.964 31 D CA 0.655 54.704 54.000 0.082 0.000 0.875 31 D CB 0.382 41.234 40.800 0.087 0.000 0.996 31 D HN 0.546 nan 8.370 nan 0.000 0.497 32 E N -0.925 119.348 120.200 0.122 0.000 2.292 32 E HA 0.163 4.514 4.350 0.001 0.000 0.272 32 E C -0.557 176.053 176.600 0.017 0.000 0.881 32 E CA -0.731 55.705 56.400 0.059 0.000 0.754 32 E CB 2.110 31.797 29.700 -0.021 0.000 1.201 32 E HN -0.078 nan 8.360 nan 0.000 0.425 33 F N 3.965 123.884 119.950 -0.052 0.000 2.269 33 F HA -0.146 4.370 4.527 -0.018 0.000 0.301 33 F C 2.300 178.094 175.800 -0.009 0.000 1.082 33 F CA 1.676 59.663 58.000 -0.022 0.000 1.360 33 F CB 0.098 39.113 39.000 0.025 0.000 1.041 33 F HN 0.435 nan 8.300 nan 0.000 0.512 34 K N -0.586 119.790 120.400 -0.039 0.000 2.160 34 K HA -0.277 4.043 4.320 0.001 0.000 0.206 34 K C 1.412 177.912 176.600 -0.166 0.000 1.047 34 K CA 2.363 58.609 56.287 -0.068 0.000 0.930 34 K CB -1.333 31.086 32.500 -0.134 0.000 0.720 34 K HN 0.421 nan 8.250 nan 0.000 0.450 35 H N -0.622 118.348 119.070 -0.168 0.000 2.561 35 H HA -0.026 4.530 4.556 -0.000 0.000 0.278 35 H C 1.527 176.534 175.328 -0.534 0.000 1.014 35 H CA 0.761 56.642 56.048 -0.278 0.000 1.211 35 H CB -0.163 29.406 29.762 -0.321 0.000 1.365 35 H HN 0.323 nan 8.280 nan 0.000 0.594 36 F N -0.143 119.361 119.950 -0.743 0.000 2.161 36 F HA -0.253 4.273 4.527 -0.003 0.000 0.300 36 F C 1.061 176.590 175.800 -0.452 0.000 1.089 36 F CA 1.282 58.780 58.000 -0.836 0.000 1.282 36 F CB -0.187 38.060 39.000 -1.255 0.000 1.010 36 F HN 0.134 nan 8.300 nan 0.000 0.485 37 W N 0.544 121.843 121.300 -0.002 0.000 2.905 37 W HA 0.179 4.835 4.660 -0.006 0.000 0.251 37 W C 1.486 177.999 176.519 -0.010 0.000 1.305 37 W CA 0.428 57.777 57.345 0.007 0.000 1.465 37 W CB -0.619 28.888 29.460 0.078 0.000 1.122 37 W HN -0.144 nan 8.180 nan 0.000 0.659 38 S N 1.360 117.175 115.700 0.191 0.000 2.563 38 S HA -0.139 4.331 4.470 0.001 0.000 0.294 38 S C 1.528 176.206 174.600 0.131 0.000 1.279 38 S CA -0.067 58.235 58.200 0.170 0.000 1.069 38 S CB 0.472 63.775 63.200 0.172 0.000 0.828 38 S HN 0.178 nan 8.310 nan 0.000 0.497 39 D N 2.364 122.824 120.400 0.101 0.000 2.170 39 D HA -0.182 4.459 4.640 0.001 0.000 0.193 39 D C 0.811 177.134 176.300 0.038 0.000 1.004 39 D CA 1.845 55.882 54.000 0.061 0.000 0.860 39 D CB -0.072 40.756 40.800 0.046 0.000 0.931 39 D HN 0.900 nan 8.370 nan 0.000 0.448 40 D N -1.258 119.173 120.400 0.052 0.000 2.501 40 D HA -0.020 4.621 4.640 0.001 0.000 0.226 40 D C -0.076 176.253 176.300 0.048 0.000 1.198 40 D CA -0.580 53.434 54.000 0.024 0.000 0.830 40 D CB -1.134 39.674 40.800 0.014 0.000 1.014 40 D HN 0.071 nan 8.370 nan 0.000 0.496 41 F N 1.987 121.892 119.950 -0.075 0.000 2.424 41 F HA 0.285 4.821 4.527 0.015 0.000 0.356 41 F C -0.229 175.490 175.800 -0.135 0.000 1.110 41 F CA -0.861 57.082 58.000 -0.096 0.000 1.161 41 F CB 0.687 39.626 39.000 -0.102 0.000 1.115 41 F HN -0.244 nan 8.300 nan 0.000 0.507 42 D N 5.943 125.888 120.400 -0.758 0.000 2.295 42 D HA 0.150 4.791 4.640 0.001 0.000 0.248 42 D C -0.459 175.361 176.300 -0.800 0.000 1.154 42 D CA 0.032 53.681 54.000 -0.585 0.000 0.857 42 D CB 2.055 42.631 40.800 -0.373 0.000 1.117 42 D HN 0.228 nan 8.370 nan 0.000 0.468 43 V N 3.861 123.501 119.914 -0.456 0.000 2.299 43 V HA 0.054 4.175 4.120 0.001 0.000 0.255 43 V C 1.316 177.312 176.094 -0.162 0.000 1.100 43 V CA -0.066 62.092 62.300 -0.238 0.000 0.938 43 V CB 0.629 32.332 31.823 -0.201 0.000 1.139 43 V HN 0.533 nan 8.190 nan 0.000 0.490 44 V N 0.876 120.703 119.914 -0.145 0.000 3.294 44 V HA 0.356 4.476 4.120 0.001 0.000 0.255 44 V C 0.582 176.586 176.094 -0.150 0.000 1.528 44 V CA -0.033 62.152 62.300 -0.192 0.000 1.086 44 V CB -0.335 31.302 31.823 -0.310 0.000 0.906 44 V HN 0.676 nan 8.190 nan 0.000 0.433 45 H N 1.597 120.643 119.070 -0.040 0.000 2.722 45 H HA 0.504 5.063 4.556 0.006 0.000 0.328 45 H C 1.409 176.748 175.328 0.017 0.000 1.067 45 H CA 0.547 56.591 56.048 -0.006 0.000 1.447 45 H CB 1.323 31.098 29.762 0.022 0.000 1.469 45 H HN 0.233 nan 8.280 nan 0.000 0.544 46 R N 2.334 122.897 120.500 0.105 0.000 2.133 46 R HA -0.242 4.099 4.340 0.001 0.000 0.247 46 R C 0.911 177.268 176.300 0.096 0.000 1.151 46 R CA 2.000 58.145 56.100 0.076 0.000 0.971 46 R CB 0.119 30.447 30.300 0.047 0.000 0.866 46 R HN 0.707 nan 8.270 nan 0.000 0.447 47 E N 0.389 120.659 120.200 0.117 0.000 2.160 47 E HA -0.203 4.148 4.350 0.001 0.000 0.195 47 E C 1.709 178.373 176.600 0.107 0.000 0.991 47 E CA 1.128 57.582 56.400 0.091 0.000 0.810 47 E CB -0.203 29.539 29.700 0.070 0.000 0.742 47 E HN 0.249 nan 8.360 nan 0.000 0.466 48 L N 0.135 121.454 121.223 0.160 0.000 2.156 48 L HA 0.081 4.421 4.340 0.001 0.000 0.208 48 L C 2.018 178.997 176.870 0.182 0.000 1.095 48 L CA 1.998 56.960 54.840 0.203 0.000 0.770 48 L CB -0.861 41.372 42.059 0.290 0.000 0.914 48 L HN 0.138 nan 8.230 nan 0.000 0.439 49 G N -1.045 107.839 108.800 0.139 0.000 2.418 49 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 49 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 49 G C 1.552 176.499 174.900 0.078 0.000 1.158 49 G CA 1.020 46.181 45.100 0.101 0.000 0.771 49 G HN 0.530 nan 8.290 nan 0.000 0.545 50 c N 0.961 119.600 118.600 0.065 0.000 2.429 50 c HA 0.189 4.759 4.570 0.001 0.000 0.277 50 c C 3.540 177.646 174.090 0.026 0.000 1.262 50 c CA 0.727 57.079 56.329 0.037 0.000 1.733 50 c CB -1.011 41.517 42.510 0.029 0.000 2.010 50 c HN 0.569 nan 8.230 nan 0.000 0.483 51 A N 0.608 123.454 122.820 0.044 0.000 1.908 51 A HA -0.159 4.162 4.320 0.001 0.000 0.218 51 A C 2.023 179.608 177.584 0.002 0.000 1.181 51 A CA 1.750 53.799 52.037 0.019 0.000 0.627 51 A CB -0.641 18.395 19.000 0.061 0.000 0.818 51 A HN 0.614 nan 8.150 nan 0.000 0.445 52 I N -0.397 120.221 120.570 0.080 0.000 2.286 52 I HA -0.245 3.926 4.170 0.001 0.000 0.248 52 I C 2.239 178.398 176.117 0.070 0.000 1.115 52 I CA 1.085 62.457 61.300 0.120 0.000 1.392 52 I CB -0.269 37.845 38.000 0.189 0.000 1.065 52 I HN 0.332 nan 8.210 nan 0.000 0.418 53 I N -0.066 120.525 120.570 0.035 0.000 2.179 53 I HA -0.377 3.793 4.170 0.001 0.000 0.242 53 I C 2.853 178.942 176.117 -0.047 0.000 1.088 53 I CA 1.253 62.558 61.300 0.008 0.000 1.357 53 I CB -0.503 37.502 38.000 0.008 0.000 1.051 53 I HN 0.437 nan 8.210 nan 0.000 0.409 54 c N 1.151 119.706 118.600 -0.075 0.000 2.413 54 c HA -0.189 4.382 4.570 0.001 0.000 0.276 54 c C 2.891 176.844 174.090 -0.229 0.000 1.248 54 c CA 1.115 57.365 56.329 -0.130 0.000 1.742 54 c CB -0.709 41.731 42.510 -0.117 0.000 2.017 54 c HN 0.427 nan 8.230 nan 0.000 0.481 55 M N 0.286 119.716 119.600 -0.284 0.000 2.254 55 M HA -0.078 4.403 4.480 0.001 0.000 0.265 55 M C 2.438 178.459 176.300 -0.465 0.000 1.066 55 M CA 1.641 56.616 55.300 -0.541 0.000 1.123 55 M CB -0.312 31.756 32.600 -0.887 0.000 1.388 55 M HN 0.351 nan 8.290 nan 0.000 0.425 56 S N 0.639 116.264 115.700 -0.126 0.000 2.368 56 S HA -0.087 4.383 4.470 0.001 0.000 0.224 56 S C 1.594 176.135 174.600 -0.099 0.000 1.029 56 S CA 1.089 59.327 58.200 0.065 0.000 0.988 56 S CB -0.452 62.813 63.200 0.109 0.000 0.838 56 S HN 0.449 nan 8.310 nan 0.000 0.462 57 N N 1.602 120.218 118.700 -0.140 0.000 2.192 57 N HA -0.083 4.658 4.740 0.001 0.000 0.188 57 N C 1.482 176.835 175.510 -0.262 0.000 1.013 57 N CA 0.848 53.803 53.050 -0.159 0.000 0.863 57 N CB -0.247 38.161 38.487 -0.131 0.000 0.990 57 N HN 0.285 nan 8.380 nan 0.000 0.430 58 K N 0.077 120.202 120.400 -0.457 0.000 2.103 58 K HA -0.079 4.241 4.320 0.001 0.000 0.207 58 K C 0.647 176.773 176.600 -0.791 0.000 1.048 58 K CA 0.904 56.748 56.287 -0.739 0.000 0.930 58 K CB -0.267 31.539 32.500 -1.157 0.000 0.716 58 K HN 0.272 nan 8.250 nan 0.000 0.444 59 F N 0.691 120.562 119.950 -0.132 0.000 2.772 59 F HA 0.222 4.744 4.527 -0.009 0.000 0.302 59 F C 0.305 176.015 175.800 -0.149 0.000 1.136 59 F CA -0.779 57.134 58.000 -0.144 0.000 1.322 59 F CB -0.284 38.549 39.000 -0.279 0.000 0.967 59 F HN -0.213 nan 8.300 nan 0.000 0.513 60 S N 0.748 116.415 115.700 -0.055 0.000 3.549 60 S HA -0.222 4.249 4.470 0.001 0.000 0.366 60 S C 1.099 175.644 174.600 -0.092 0.000 1.012 60 S CA 0.482 58.630 58.200 -0.088 0.000 1.141 60 S CB -1.819 61.309 63.200 -0.121 0.000 0.910 60 S HN 0.496 nan 8.310 nan 0.000 0.471 61 L N -1.174 120.031 121.223 -0.030 0.000 2.567 61 L HA 0.182 4.523 4.340 0.001 0.000 0.225 61 L C 0.907 177.826 176.870 0.081 0.000 1.119 61 L CA 0.381 55.232 54.840 0.018 0.000 0.871 61 L CB -0.134 41.933 42.059 0.013 0.000 1.036 61 L HN 0.393 nan 8.230 nan 0.000 0.459 62 M N 0.938 120.576 119.600 0.063 0.000 2.300 62 M HA 0.225 4.705 4.480 0.001 0.000 0.348 62 M C -0.319 176.066 176.300 0.142 0.000 1.151 62 M CA -0.615 54.741 55.300 0.094 0.000 1.046 62 M CB 1.448 34.078 32.600 0.050 0.000 1.647 62 M HN -0.010 nan 8.290 nan 0.000 0.451 63 D N 1.430 121.928 120.400 0.163 0.000 2.478 63 D HA 0.112 4.752 4.640 0.001 0.000 0.269 63 D C 0.173 176.528 176.300 0.092 0.000 1.232 63 D CA -0.234 53.864 54.000 0.164 0.000 1.059 63 D CB 0.574 41.419 40.800 0.075 0.000 1.104 63 D HN 0.397 nan 8.370 nan 0.000 0.566 64 D N -1.129 119.312 120.400 0.069 0.000 2.221 64 D HA -0.129 4.512 4.640 0.001 0.000 0.204 64 D C 0.713 177.035 176.300 0.038 0.000 0.982 64 D CA 1.059 55.086 54.000 0.045 0.000 0.857 64 D CB -0.104 40.715 40.800 0.032 0.000 0.934 64 D HN 0.423 nan 8.370 nan 0.000 0.475 65 D N -0.696 119.729 120.400 0.042 0.000 2.342 65 D HA 0.001 4.642 4.640 0.001 0.000 0.221 65 D C 0.150 176.481 176.300 0.051 0.000 1.101 65 D CA -0.117 53.908 54.000 0.042 0.000 0.837 65 D CB 0.297 41.123 40.800 0.043 0.000 0.938 65 D HN -0.203 nan 8.370 nan 0.000 0.508 66 V N -0.169 119.777 119.914 0.053 0.000 5.306 66 V HA -0.336 3.785 4.120 0.001 0.000 0.296 66 V C 0.476 176.612 176.094 0.070 0.000 0.463 66 V CA 0.801 63.133 62.300 0.054 0.000 0.715 66 V CB -2.036 29.812 31.823 0.041 0.000 0.548 66 V HN 0.197 nan 8.190 nan 0.000 1.307 67 R N -0.446 120.106 120.500 0.087 0.000 2.856 67 R HA 0.768 5.109 4.340 0.001 0.000 0.258 67 R C 0.199 176.574 176.300 0.124 0.000 1.066 67 R CA -1.013 55.156 56.100 0.114 0.000 1.045 67 R CB 0.868 31.254 30.300 0.144 0.000 1.178 67 R HN 0.460 nan 8.270 nan 0.000 0.499 68 M N 2.380 122.061 119.600 0.135 0.000 2.290 68 M HA -0.062 4.419 4.480 0.001 0.000 0.356 68 M C -0.460 175.978 176.300 0.230 0.000 1.448 68 M CA 0.638 56.021 55.300 0.138 0.000 0.993 68 M CB 0.285 32.924 32.600 0.065 0.000 1.934 68 M HN 0.458 nan 8.290 nan 0.000 0.461 69 H N 5.677 124.813 119.070 0.110 0.000 2.782 69 H HA 0.110 4.667 4.556 0.002 0.000 0.285 69 H C 0.385 175.811 175.328 0.164 0.000 1.093 69 H CA 0.490 56.606 56.048 0.113 0.000 1.410 69 H CB 0.275 30.073 29.762 0.061 0.000 1.439 69 H HN 0.879 nan 8.280 nan 0.000 0.469 70 H N 2.911 121.946 119.070 -0.058 0.000 2.321 70 H HA -0.126 4.431 4.556 0.001 0.000 0.300 70 H C 1.968 177.349 175.328 0.087 0.000 1.087 70 H CA 1.266 57.304 56.048 -0.017 0.000 1.319 70 H CB 0.679 30.373 29.762 -0.113 0.000 1.379 70 H HN 0.356 nan 8.280 nan 0.000 0.501 71 V N 1.695 121.765 119.914 0.259 0.000 2.295 71 V HA -0.250 3.871 4.120 0.001 0.000 0.246 71 V C 1.930 178.190 176.094 0.276 0.000 1.049 71 V CA 1.740 64.186 62.300 0.244 0.000 1.024 71 V CB -0.332 31.615 31.823 0.206 0.000 0.648 71 V HN 0.486 nan 8.190 nan 0.000 0.447 72 N N -0.486 118.465 118.700 0.419 0.000 2.188 72 N HA -0.142 4.599 4.740 0.001 0.000 0.184 72 N C 1.675 177.284 175.510 0.164 0.000 1.018 72 N CA 1.486 54.611 53.050 0.126 0.000 0.858 72 N CB -0.433 37.943 38.487 -0.185 0.000 0.989 72 N HN 0.419 nan 8.380 nan 0.000 0.426 73 M N 1.356 121.073 119.600 0.195 0.000 2.086 73 M HA -0.146 4.334 4.480 0.001 0.000 0.261 73 M C 1.606 178.022 176.300 0.193 0.000 1.067 73 M CA 1.661 57.070 55.300 0.182 0.000 1.116 73 M CB -0.658 32.008 32.600 0.110 0.000 1.348 73 M HN 0.035 nan 8.290 nan 0.000 0.407 74 D N -0.535 119.953 120.400 0.147 0.000 2.133 74 D HA -0.209 4.432 4.640 0.001 0.000 0.195 74 D C 1.762 178.129 176.300 0.112 0.000 0.997 74 D CA 1.862 55.931 54.000 0.114 0.000 0.840 74 D CB -0.072 40.786 40.800 0.097 0.000 0.947 74 D HN 0.619 nan 8.370 nan 0.000 0.452 75 E N -1.278 118.995 120.200 0.121 0.000 2.106 75 E HA -0.194 4.157 4.350 0.001 0.000 0.192 75 E C 1.779 178.439 176.600 0.100 0.000 0.984 75 E CA 0.621 57.074 56.400 0.088 0.000 0.806 75 E CB -0.204 29.545 29.700 0.081 0.000 0.750 75 E HN 0.472 nan 8.360 nan 0.000 0.458 76 Y N 1.354 121.670 120.300 0.025 0.000 2.163 76 Y HA -0.176 4.371 4.550 -0.004 0.000 0.288 76 Y C 1.973 177.946 175.900 0.122 0.000 1.136 76 Y CA 1.315 59.431 58.100 0.027 0.000 1.147 76 Y CB -0.218 38.300 38.460 0.096 0.000 0.987 76 Y HN -0.076 nan 8.280 nan 0.000 0.509 77 I N 0.163 120.830 120.570 0.161 0.000 2.226 77 I HA -0.317 3.854 4.170 0.001 0.000 0.245 77 I C 2.117 178.295 176.117 0.102 0.000 1.100 77 I CA 1.641 63.019 61.300 0.131 0.000 1.374 77 I CB -0.368 37.700 38.000 0.114 0.000 1.057 77 I HN 0.115 nan 8.210 nan 0.000 0.413 78 K N 0.500 120.917 120.400 0.029 0.000 2.442 78 K HA -0.081 4.239 4.320 0.001 0.000 0.198 78 K C 2.003 178.536 176.600 -0.111 0.000 1.042 78 K CA 1.252 57.527 56.287 -0.020 0.000 0.958 78 K CB -0.122 32.372 32.500 -0.011 0.000 0.766 78 K HN 0.352 nan 8.250 nan 0.000 0.474 79 S N 0.150 115.709 115.700 -0.235 0.000 2.603 79 S HA -0.009 4.462 4.470 0.001 0.000 0.229 79 S C 0.317 174.494 174.600 -0.705 0.000 0.972 79 S CA 0.063 57.983 58.200 -0.468 0.000 0.935 79 S CB -0.215 62.636 63.200 -0.580 0.000 0.769 79 S HN 0.002 nan 8.310 nan 0.000 0.536 80 F N 1.806 121.615 119.950 -0.236 0.000 2.483 80 F HA 0.581 5.106 4.527 -0.002 0.000 0.329 80 F C -2.428 173.243 175.800 -0.215 0.000 1.064 80 F CA -2.823 55.039 58.000 -0.230 0.000 0.986 80 F CB 0.359 39.220 39.000 -0.231 0.000 1.218 80 F HN -0.130 nan 8.300 nan 0.000 0.484 81 P HA 0.038 nan 4.420 nan 0.000 0.263 81 P C -0.248 176.976 177.300 -0.127 0.000 1.195 81 P CA 0.506 63.511 63.100 -0.159 0.000 0.762 81 P CB 0.220 31.754 31.700 -0.277 0.000 0.799 82 N N 1.759 120.411 118.700 -0.080 0.000 2.713 82 N HA -0.180 4.560 4.740 0.001 0.000 0.251 82 N C 1.403 176.896 175.510 -0.028 0.000 1.117 82 N CA 1.328 54.347 53.050 -0.051 0.000 0.770 82 N CB -1.626 36.830 38.487 -0.052 0.000 1.137 82 N HN 0.665 nan 8.380 nan 0.000 0.566 83 G N 0.586 109.378 108.800 -0.013 0.000 2.475 83 G HA2 -0.343 3.618 3.960 0.001 0.000 0.220 83 G HA3 -0.343 3.618 3.960 0.001 0.000 0.220 83 G C 1.239 176.148 174.900 0.014 0.000 1.125 83 G CA 1.419 46.531 45.100 0.020 0.000 0.755 83 G HN 0.561 nan 8.290 nan 0.000 0.565 84 Q N 0.185 119.985 119.800 0.001 0.000 2.234 84 Q HA -0.096 4.245 4.340 0.001 0.000 0.206 84 Q C 2.651 178.657 176.000 0.010 0.000 0.980 84 Q CA 1.658 57.465 55.803 0.007 0.000 0.869 84 Q CB -0.211 28.527 28.738 0.000 0.000 0.912 84 Q HN 0.516 nan 8.270 nan 0.000 0.436 85 V N -1.521 118.395 119.914 0.004 0.000 2.759 85 V HA -0.128 3.993 4.120 0.001 0.000 0.256 85 V C 1.726 177.829 176.094 0.014 0.000 1.080 85 V CA 1.416 63.719 62.300 0.006 0.000 1.101 85 V CB -0.305 31.516 31.823 -0.002 0.000 0.698 85 V HN 0.405 nan 8.190 nan 0.000 0.477 86 L N 0.413 121.648 121.223 0.021 0.000 2.537 86 L HA 0.604 4.944 4.340 0.001 0.000 0.224 86 L C 2.455 179.354 176.870 0.049 0.000 1.065 86 L CA 1.584 56.444 54.840 0.033 0.000 0.860 86 L CB -0.585 41.492 42.059 0.029 0.000 1.086 86 L HN 0.192 nan 8.230 nan 0.000 0.482 87 A N -0.208 122.639 122.820 0.045 0.000 1.883 87 A HA -0.182 4.139 4.320 0.001 0.000 0.217 87 A C 2.131 179.745 177.584 0.050 0.000 1.186 87 A CA 1.865 53.934 52.037 0.054 0.000 0.624 87 A CB -0.527 18.504 19.000 0.052 0.000 0.822 87 A HN 0.496 nan 8.150 nan 0.000 0.444 88 E N -0.333 119.893 120.200 0.043 0.000 2.031 88 E HA -0.215 4.136 4.350 0.001 0.000 0.193 88 E C 2.093 178.722 176.600 0.048 0.000 0.994 88 E CA 1.553 57.978 56.400 0.042 0.000 0.800 88 E CB -0.354 29.369 29.700 0.039 0.000 0.752 88 E HN 0.742 nan 8.360 nan 0.000 0.447 89 K N 0.628 121.061 120.400 0.054 0.000 2.057 89 K HA -0.127 4.194 4.320 0.001 0.000 0.207 89 K C 2.274 178.930 176.600 0.094 0.000 1.049 89 K CA 1.369 57.696 56.287 0.067 0.000 0.931 89 K CB -0.138 32.398 32.500 0.060 0.000 0.714 89 K HN 0.043 nan 8.250 nan 0.000 0.440 90 M N 0.455 120.118 119.600 0.104 0.000 2.132 90 M HA -0.134 4.347 4.480 0.001 0.000 0.263 90 M C 1.734 178.098 176.300 0.106 0.000 1.065 90 M CA 1.290 56.686 55.300 0.160 0.000 1.122 90 M CB 0.143 32.839 32.600 0.160 0.000 1.365 90 M HN 0.015 nan 8.290 nan 0.000 0.411 91 V N 0.913 120.847 119.914 0.032 0.000 2.343 91 V HA -0.289 3.832 4.120 0.001 0.000 0.247 91 V C 2.394 178.462 176.094 -0.044 0.000 1.051 91 V CA 2.196 64.451 62.300 -0.074 0.000 1.036 91 V CB -0.856 30.897 31.823 -0.116 0.000 0.654 91 V HN 0.550 nan 8.190 nan 0.000 0.451 92 K N -0.094 120.324 120.400 0.030 0.000 2.026 92 K HA -0.201 4.120 4.320 0.001 0.000 0.208 92 K C 2.264 178.934 176.600 0.118 0.000 1.048 92 K CA 1.841 58.177 56.287 0.081 0.000 0.929 92 K CB -0.256 32.292 32.500 0.080 0.000 0.713 92 K HN 0.399 nan 8.250 nan 0.000 0.439 93 L N 1.168 122.471 121.223 0.133 0.000 1.989 93 L HA -0.190 4.150 4.340 0.001 0.000 0.211 93 L C 2.294 179.296 176.870 0.221 0.000 1.071 93 L CA 1.366 56.315 54.840 0.181 0.000 0.749 93 L CB -0.208 41.983 42.059 0.220 0.000 0.890 93 L HN 0.268 nan 8.230 nan 0.000 0.431 94 I N -0.968 119.727 120.570 0.208 0.000 2.163 94 I HA -0.377 3.794 4.170 0.001 0.000 0.243 94 I C 2.537 178.748 176.117 0.157 0.000 1.085 94 I CA 1.535 62.921 61.300 0.144 0.000 1.347 94 I CB -0.541 37.436 38.000 -0.038 0.000 1.044 94 I HN 0.388 nan 8.210 nan 0.000 0.408 95 H N 0.970 120.038 119.070 -0.004 0.000 2.387 95 H HA -0.183 4.373 4.556 0.001 0.000 0.299 95 H C 1.938 177.312 175.328 0.077 0.000 1.090 95 H CA 1.958 58.020 56.048 0.023 0.000 1.332 95 H CB -0.290 29.463 29.762 -0.015 0.000 1.386 95 H HN 0.258 nan 8.280 nan 0.000 0.516 96 N N -0.659 118.086 118.700 0.075 0.000 2.104 96 N HA -0.149 4.591 4.740 0.001 0.000 0.190 96 N C 1.881 177.412 175.510 0.035 0.000 1.024 96 N CA 1.654 54.712 53.050 0.013 0.000 0.853 96 N CB -0.600 37.923 38.487 0.061 0.000 1.008 96 N HN 0.357 nan 8.380 nan 0.000 0.424 97 c N 0.550 119.226 118.600 0.126 0.000 2.432 97 c HA -0.021 4.549 4.570 0.001 0.000 0.277 97 c C 2.381 176.614 174.090 0.238 0.000 1.249 97 c CA 0.470 56.927 56.329 0.213 0.000 1.725 97 c CB -1.107 41.575 42.510 0.286 0.000 2.028 97 c HN 0.562 nan 8.230 nan 0.000 0.477 98 E N 0.785 121.088 120.200 0.172 0.000 2.097 98 E HA -0.243 4.107 4.350 0.001 0.000 0.196 98 E C 2.136 178.781 176.600 0.075 0.000 1.000 98 E CA 1.277 57.775 56.400 0.162 0.000 0.804 98 E CB -0.169 29.634 29.700 0.171 0.000 0.740 98 E HN 0.633 nan 8.360 nan 0.000 0.454 99 K N 0.574 120.936 120.400 -0.064 0.000 2.147 99 K HA -0.179 4.141 4.320 0.001 0.000 0.205 99 K C 2.146 178.685 176.600 -0.101 0.000 1.049 99 K CA 1.155 57.377 56.287 -0.108 0.000 0.936 99 K CB -0.072 32.320 32.500 -0.179 0.000 0.722 99 K HN 0.189 nan 8.250 nan 0.000 0.446 100 Q N -0.674 119.039 119.800 -0.146 0.000 2.297 100 Q HA -0.045 4.296 4.340 0.001 0.000 0.204 100 Q C 0.546 176.170 176.000 -0.626 0.000 0.962 100 Q CA 0.848 56.417 55.803 -0.389 0.000 0.879 100 Q CB 0.214 28.645 28.738 -0.512 0.000 0.947 100 Q HN 0.261 nan 8.270 nan 0.000 0.462 101 F N -0.802 119.154 119.950 0.010 0.000 2.735 101 F HA 0.151 4.681 4.527 0.004 0.000 0.304 101 F C 0.885 176.695 175.800 0.018 0.000 1.119 101 F CA -0.497 57.513 58.000 0.017 0.000 1.280 101 F CB 0.513 39.530 39.000 0.029 0.000 0.994 101 F HN -0.062 nan 8.300 nan 0.000 0.520 102 D N 0.241 120.697 120.400 0.093 0.000 2.309 102 D HA -0.145 4.496 4.640 0.001 0.000 0.212 102 D C 2.162 178.503 176.300 0.067 0.000 0.968 102 D CA 1.693 55.738 54.000 0.076 0.000 0.882 102 D CB 0.222 41.041 40.800 0.031 0.000 0.918 102 D HN 0.237 nan 8.370 nan 0.000 0.503 103 T N -2.848 111.744 114.554 0.063 0.000 3.107 103 T HA 0.066 4.416 4.350 0.001 0.000 0.249 103 T C 0.629 175.374 174.700 0.075 0.000 1.096 103 T CA -0.404 61.728 62.100 0.053 0.000 1.012 103 T CB 0.080 68.965 68.868 0.029 0.000 0.977 103 T HN -0.097 nan 8.240 nan 0.000 0.527 104 E N 2.695 122.964 120.200 0.114 0.000 2.052 104 E HA 0.263 4.614 4.350 0.001 0.000 0.283 104 E C 1.218 177.864 176.600 0.076 0.000 1.071 104 E CA -0.134 56.329 56.400 0.104 0.000 0.851 104 E CB 0.988 30.773 29.700 0.142 0.000 1.066 104 E HN 0.362 nan 8.360 nan 0.000 0.396 105 T N 0.374 114.961 114.554 0.055 0.000 3.054 105 T HA 0.012 4.362 4.350 0.001 0.000 0.259 105 T C 0.592 175.315 174.700 0.039 0.000 1.092 105 T CA 0.169 62.296 62.100 0.045 0.000 1.121 105 T CB -0.202 68.687 68.868 0.035 0.000 0.912 105 T HN 0.438 nan 8.240 nan 0.000 0.489 106 D N 1.911 122.333 120.400 0.036 0.000 2.412 106 D HA 0.050 4.691 4.640 0.001 0.000 0.257 106 D C 0.649 176.967 176.300 0.031 0.000 1.217 106 D CA -0.006 54.012 54.000 0.029 0.000 0.897 106 D CB 0.488 41.303 40.800 0.024 0.000 1.132 106 D HN 0.051 nan 8.370 nan 0.000 0.493 107 D N 2.763 123.181 120.400 0.029 0.000 2.097 107 D HA -0.156 4.485 4.640 0.001 0.000 0.195 107 D C 1.930 178.247 176.300 0.029 0.000 0.989 107 D CA 0.872 54.891 54.000 0.032 0.000 0.827 107 D CB -0.316 40.502 40.800 0.029 0.000 0.966 107 D HN 0.515 nan 8.370 nan 0.000 0.456 108 c N 0.650 119.265 118.600 0.026 0.000 2.425 108 c HA -0.089 4.482 4.570 0.001 0.000 0.277 108 c C 2.865 176.968 174.090 0.022 0.000 1.280 108 c CA 1.008 57.354 56.329 0.029 0.000 1.744 108 c CB -0.987 41.542 42.510 0.032 0.000 1.989 108 c HN 0.402 nan 8.230 nan 0.000 0.491 109 T N 0.057 114.619 114.554 0.012 0.000 2.770 109 T HA -0.150 4.201 4.350 0.001 0.000 0.263 109 T C 2.030 176.706 174.700 -0.041 0.000 1.039 109 T CA 1.128 63.222 62.100 -0.009 0.000 1.142 109 T CB -0.307 68.559 68.868 -0.002 0.000 0.868 109 T HN 0.534 nan 8.240 nan 0.000 0.435 110 R N 0.619 121.113 120.500 -0.011 0.000 2.103 110 R HA -0.118 4.222 4.340 0.001 0.000 0.242 110 R C 2.254 178.525 176.300 -0.048 0.000 1.142 110 R CA 1.434 57.527 56.100 -0.011 0.000 0.960 110 R CB -0.527 29.805 30.300 0.054 0.000 0.858 110 R HN 0.239 nan 8.270 nan 0.000 0.439 111 V N -0.173 119.737 119.914 -0.007 0.000 2.453 111 V HA -0.165 3.956 4.120 0.001 0.000 0.247 111 V C 2.214 178.311 176.094 0.005 0.000 1.048 111 V CA 1.426 63.733 62.300 0.012 0.000 1.049 111 V CB -0.064 31.782 31.823 0.039 0.000 0.672 111 V HN 0.252 nan 8.190 nan 0.000 0.457 112 V N -0.265 119.648 119.914 -0.003 0.000 2.427 112 V HA -0.248 3.872 4.120 0.001 0.000 0.248 112 V C 2.471 178.506 176.094 -0.098 0.000 1.051 112 V CA 2.112 64.418 62.300 0.011 0.000 1.048 112 V CB -0.308 31.537 31.823 0.037 0.000 0.666 112 V HN 0.553 nan 8.190 nan 0.000 0.456 113 K N -0.767 119.472 120.400 -0.269 0.000 2.057 113 K HA -0.108 4.212 4.320 0.001 0.000 0.206 113 K C 1.958 178.194 176.600 -0.606 0.000 1.050 113 K CA 1.529 57.442 56.287 -0.624 0.000 0.935 113 K CB -0.338 31.463 32.500 -1.165 0.000 0.715 113 K HN 0.389 nan 8.250 nan 0.000 0.439 114 V N 1.449 121.156 119.914 -0.346 0.000 2.343 114 V HA -0.277 3.843 4.120 0.001 0.000 0.247 114 V C 2.330 178.488 176.094 0.108 0.000 1.051 114 V CA 2.053 64.336 62.300 -0.028 0.000 1.036 114 V CB -0.720 31.142 31.823 0.065 0.000 0.654 114 V HN 0.374 nan 8.190 nan 0.000 0.451 115 A N 0.047 122.935 122.820 0.114 0.000 1.908 115 A HA -0.173 4.148 4.320 0.001 0.000 0.218 115 A C 2.422 180.195 177.584 0.315 0.000 1.181 115 A CA 2.288 54.502 52.037 0.295 0.000 0.627 115 A CB -0.794 18.410 19.000 0.340 0.000 0.818 115 A HN 0.588 nan 8.150 nan 0.000 0.445 116 A N -1.273 121.611 122.820 0.107 0.000 1.930 116 A HA -0.172 4.148 4.320 0.001 0.000 0.217 116 A C 2.405 180.029 177.584 0.067 0.000 1.175 116 A CA 1.637 53.682 52.037 0.012 0.000 0.627 116 A CB -1.370 17.589 19.000 -0.068 0.000 0.815 116 A HN 0.852 nan 8.150 nan 0.000 0.443 117 c N -1.284 117.396 118.600 0.133 0.000 2.429 117 c HA -0.091 4.479 4.570 0.001 0.000 0.277 117 c C 2.443 176.668 174.090 0.224 0.000 1.262 117 c CA 1.204 57.659 56.329 0.211 0.000 1.733 117 c CB -1.548 41.174 42.510 0.352 0.000 2.010 117 c HN 0.662 nan 8.230 nan 0.000 0.483 118 F N 2.161 122.192 119.950 0.136 0.000 2.134 118 F HA -0.067 4.459 4.527 -0.002 0.000 0.299 118 F C 2.307 178.228 175.800 0.203 0.000 1.097 118 F CA 2.369 60.468 58.000 0.164 0.000 1.264 118 F CB -0.756 38.341 39.000 0.161 0.000 1.001 118 F HN 0.251 nan 8.300 nan 0.000 0.479 119 K N 0.496 120.862 120.400 -0.056 0.000 2.002 119 K HA -0.275 4.045 4.320 0.001 0.000 0.209 119 K C 2.302 178.876 176.600 -0.043 0.000 1.048 119 K CA 1.909 58.095 56.287 -0.169 0.000 0.930 119 K CB -0.525 31.788 32.500 -0.311 0.000 0.714 119 K HN 0.524 nan 8.250 nan 0.000 0.438 120 E N 0.104 120.295 120.200 -0.016 0.000 2.110 120 E HA -0.212 4.139 4.350 0.001 0.000 0.193 120 E C 1.181 177.792 176.600 0.017 0.000 0.988 120 E CA 1.687 58.093 56.400 0.010 0.000 0.804 120 E CB 0.043 29.757 29.700 0.024 0.000 0.745 120 E HN 0.338 nan 8.360 nan 0.000 0.458 121 D N -0.158 120.256 120.400 0.024 0.000 2.183 121 D HA -0.046 4.595 4.640 0.001 0.000 0.203 121 D C 2.022 178.319 176.300 -0.004 0.000 0.969 121 D CA 0.603 54.621 54.000 0.031 0.000 0.842 121 D CB -0.166 40.682 40.800 0.079 0.000 0.957 121 D HN 0.040 nan 8.370 nan 0.000 0.484 122 S N 0.539 116.190 115.700 -0.081 0.000 2.359 122 S HA -0.142 4.328 4.470 0.001 0.000 0.224 122 S C 1.915 176.495 174.600 -0.034 0.000 1.035 122 S CA 0.943 59.084 58.200 -0.098 0.000 1.018 122 S CB 0.049 63.141 63.200 -0.180 0.000 0.876 122 S HN 0.263 nan 8.310 nan 0.000 0.448 123 R N 1.201 121.708 120.500 0.010 0.000 2.083 123 R HA -0.094 4.247 4.340 0.001 0.000 0.237 123 R C 2.451 178.749 176.300 -0.002 0.000 1.137 123 R CA 1.555 57.660 56.100 0.008 0.000 0.951 123 R CB -0.326 29.993 30.300 0.032 0.000 0.851 123 R HN 0.335 nan 8.270 nan 0.000 0.434 124 K N 0.894 121.297 120.400 0.005 0.000 2.103 124 K HA -0.168 4.153 4.320 0.001 0.000 0.207 124 K C 1.342 177.945 176.600 0.004 0.000 1.048 124 K CA 1.505 57.797 56.287 0.007 0.000 0.930 124 K CB 0.198 32.706 32.500 0.015 0.000 0.716 124 K HN 0.082 nan 8.250 nan 0.000 0.444 125 E N -0.906 119.295 120.200 0.003 0.000 2.479 125 E HA 0.051 4.401 4.350 0.001 0.000 0.193 125 E C 0.698 177.294 176.600 -0.008 0.000 1.049 125 E CA 0.723 57.126 56.400 0.005 0.000 0.870 125 E CB 0.918 30.630 29.700 0.020 0.000 0.944 125 E HN 0.581 nan 8.360 nan 0.000 0.492 126 G N 2.473 111.260 108.800 -0.023 0.000 2.149 126 G HA2 -0.264 3.696 3.960 0.001 0.000 0.235 126 G HA3 -0.264 3.696 3.960 0.001 0.000 0.235 126 G C 0.730 175.593 174.900 -0.061 0.000 1.018 126 G CA 0.523 45.600 45.100 -0.039 0.000 0.728 126 G HN 0.431 nan 8.290 nan 0.000 0.508 127 I N -2.766 117.757 120.570 -0.078 0.000 4.009 127 I HA 0.761 4.931 4.170 0.001 0.000 0.331 127 I C 0.925 176.890 176.117 -0.254 0.000 1.462 127 I CA 0.002 61.235 61.300 -0.111 0.000 1.117 127 I CB 0.701 38.678 38.000 -0.038 0.000 1.091 127 I HN 0.354 nan 8.210 nan 0.000 0.410 128 A N 4.001 126.644 122.820 -0.295 0.000 2.309 128 A HA 0.668 4.989 4.320 0.001 0.000 0.290 128 A C -2.359 174.902 177.584 -0.538 0.000 1.206 128 A CA -1.258 50.430 52.037 -0.582 0.000 0.850 128 A CB -0.221 18.654 19.000 -0.209 0.000 1.118 128 A HN 0.219 nan 8.150 nan 0.000 0.523 129 P HA 0.285 nan 4.420 nan 0.000 0.276 129 P C -0.562 176.541 177.300 -0.328 0.000 1.252 129 P CA -0.315 62.487 63.100 -0.496 0.000 0.802 129 P CB 0.864 32.240 31.700 -0.540 0.000 1.035 130 E N 0.272 120.376 120.200 -0.160 0.000 2.318 130 E HA 0.087 4.437 4.350 0.001 0.000 0.265 130 E C 1.487 178.073 176.600 -0.023 0.000 1.069 130 E CA -0.733 55.638 56.400 -0.048 0.000 0.893 130 E CB 0.757 30.440 29.700 -0.028 0.000 1.076 130 E HN 0.079 nan 8.360 nan 0.000 0.414 131 V N 1.690 121.635 119.914 0.052 0.000 2.380 131 V HA -0.322 3.798 4.120 0.001 0.000 0.251 131 V C 2.146 178.246 176.094 0.010 0.000 1.063 131 V CA 2.520 64.852 62.300 0.054 0.000 1.055 131 V CB -0.857 31.023 31.823 0.094 0.000 0.657 131 V HN 0.795 nan 8.190 nan 0.000 0.455 132 A N -0.602 122.222 122.820 0.007 0.000 1.978 132 A HA -0.239 4.081 4.320 0.001 0.000 0.220 132 A C 2.226 179.792 177.584 -0.030 0.000 1.170 132 A CA 2.256 54.289 52.037 -0.006 0.000 0.636 132 A CB -0.454 18.545 19.000 -0.003 0.000 0.810 132 A HN 0.552 nan 8.150 nan 0.000 0.448 133 M N -0.900 118.670 119.600 -0.051 0.000 2.123 133 M HA -0.099 4.382 4.480 0.001 0.000 0.263 133 M C 2.094 178.335 176.300 -0.098 0.000 1.069 133 M CA 1.321 56.574 55.300 -0.080 0.000 1.133 133 M CB -0.535 32.004 32.600 -0.102 0.000 1.356 133 M HN 0.226 nan 8.290 nan 0.000 0.415 134 V N 0.817 120.684 119.914 -0.078 0.000 2.287 134 V HA -0.276 3.845 4.120 0.001 0.000 0.248 134 V C 2.063 178.138 176.094 -0.031 0.000 1.053 134 V CA 2.103 64.374 62.300 -0.047 0.000 1.027 134 V CB -0.957 30.880 31.823 0.024 0.000 0.646 134 V HN 0.482 nan 8.190 nan 0.000 0.447 135 E N 0.384 120.571 120.200 -0.023 0.000 2.085 135 E HA -0.237 4.114 4.350 0.001 0.000 0.194 135 E C 2.340 178.929 176.600 -0.017 0.000 0.994 135 E CA 1.398 57.791 56.400 -0.011 0.000 0.801 135 E CB -0.434 29.263 29.700 -0.005 0.000 0.743 135 E HN 0.606 nan 8.360 nan 0.000 0.453 136 A N 0.836 123.632 122.820 -0.040 0.000 1.948 136 A HA -0.195 4.125 4.320 0.001 0.000 0.220 136 A C 2.485 180.022 177.584 -0.080 0.000 1.177 136 A CA 1.513 53.519 52.037 -0.053 0.000 0.636 136 A CB -0.690 18.274 19.000 -0.061 0.000 0.815 136 A HN 0.133 nan 8.150 nan 0.000 0.449 137 V N 0.005 119.845 119.914 -0.124 0.000 2.270 137 V HA -0.254 3.867 4.120 0.001 0.000 0.245 137 V C 2.398 178.492 176.094 -0.001 0.000 1.043 137 V CA 1.964 64.174 62.300 -0.150 0.000 1.014 137 V CB -0.786 30.858 31.823 -0.298 0.000 0.645 137 V HN 0.572 nan 8.190 nan 0.000 0.447 138 I N 0.159 120.771 120.570 0.072 0.000 2.194 138 I HA -0.305 3.866 4.170 0.001 0.000 0.246 138 I C 2.407 178.639 176.117 0.192 0.000 1.093 138 I CA 1.797 63.211 61.300 0.191 0.000 1.355 138 I CB -0.427 37.639 38.000 0.110 0.000 1.046 138 I HN 0.387 nan 8.210 nan 0.000 0.413 139 E N 0.375 120.617 120.200 0.070 0.000 2.515 139 E HA -0.164 4.187 4.350 0.001 0.000 0.201 139 E C 1.865 178.463 176.600 -0.003 0.000 1.071 139 E CA 0.423 56.849 56.400 0.043 0.000 0.880 139 E CB 0.061 29.770 29.700 0.015 0.000 0.828 139 E HN 0.439 nan 8.360 nan 0.000 0.540 140 K N -0.163 120.180 120.400 -0.095 0.000 2.228 140 K HA -0.029 4.292 4.320 0.001 0.000 0.202 140 K C 0.291 176.739 176.600 -0.254 0.000 1.051 140 K CA 0.353 56.514 56.287 -0.211 0.000 0.960 140 K CB 0.102 32.416 32.500 -0.310 0.000 0.743 140 K HN 0.047 nan 8.250 nan 0.000 0.458 141 Y N 0.000 120.314 120.300 0.023 0.000 2.660 141 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 141 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 141 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758