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 3ise_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.888 174.900 -0.020 0.000 0.946 3 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 4 D N 1.905 122.303 120.400 -0.004 0.000 2.662 4 D HA -0.070 4.570 4.640 0.001 0.000 0.233 4 D C 1.476 177.804 176.300 0.047 0.000 1.129 4 D CA 0.213 54.227 54.000 0.024 0.000 0.851 4 D CB 1.122 41.945 40.800 0.039 0.000 1.152 4 D HN 0.534 nan 8.370 nan 0.000 0.507 5 K N 3.583 124.000 120.400 0.029 0.000 2.089 5 K HA -0.249 4.071 4.320 0.001 0.000 0.210 5 K C 1.499 178.106 176.600 0.011 0.000 1.048 5 K CA 1.587 57.881 56.287 0.011 0.000 0.926 5 K CB 0.175 32.672 32.500 -0.005 0.000 0.714 5 K HN 0.293 nan 8.250 nan 0.000 0.448 6 K N -0.273 120.149 120.400 0.037 0.000 2.167 6 K HA -0.017 4.303 4.320 0.001 0.000 0.203 6 K C 1.913 178.556 176.600 0.073 0.000 1.052 6 K CA 0.820 57.078 56.287 -0.049 0.000 0.956 6 K CB 0.112 32.490 32.500 -0.203 0.000 0.735 6 K HN -0.065 nan 8.250 nan 0.000 0.451 7 V N 1.718 121.786 119.914 0.257 0.000 2.287 7 V HA -0.279 3.841 4.120 0.001 0.000 0.248 7 V C 2.062 178.254 176.094 0.162 0.000 1.053 7 V CA 1.810 64.282 62.300 0.286 0.000 1.027 7 V CB -0.357 31.578 31.823 0.186 0.000 0.646 7 V HN 0.288 nan 8.190 nan 0.000 0.447 8 I N -0.626 119.996 120.570 0.087 0.000 2.361 8 I HA -0.290 3.880 4.170 0.001 0.000 0.251 8 I C 2.615 178.746 176.117 0.023 0.000 1.133 8 I CA 1.428 62.758 61.300 0.049 0.000 1.413 8 I CB -0.371 37.643 38.000 0.023 0.000 1.073 8 I HN 0.415 nan 8.210 nan 0.000 0.424 9 Q N -0.327 119.462 119.800 -0.018 0.000 2.079 9 Q HA -0.190 4.151 4.340 0.001 0.000 0.200 9 Q C 2.266 178.214 176.000 -0.086 0.000 0.974 9 Q CA 1.124 56.874 55.803 -0.087 0.000 0.840 9 Q CB -0.152 28.480 28.738 -0.177 0.000 0.898 9 Q HN 0.578 nan 8.270 nan 0.000 0.430 10 H N 0.617 119.676 119.070 -0.018 0.000 2.352 10 H HA -0.104 4.452 4.556 0.001 0.000 0.299 10 H C 2.200 177.535 175.328 0.011 0.000 1.097 10 H CA 1.235 57.280 56.048 -0.005 0.000 1.311 10 H CB -0.074 29.697 29.762 0.016 0.000 1.377 10 H HN 0.221 nan 8.280 nan 0.000 0.504 11 L N 0.373 121.682 121.223 0.143 0.000 2.093 11 L HA -0.165 4.175 4.340 0.001 0.000 0.208 11 L C 2.379 179.283 176.870 0.058 0.000 1.085 11 L CA 0.766 55.660 54.840 0.091 0.000 0.755 11 L CB -0.358 41.749 42.059 0.080 0.000 0.904 11 L HN 0.215 nan 8.230 nan 0.000 0.435 12 N N 0.386 119.108 118.700 0.037 0.000 2.244 12 N HA -0.197 4.543 4.740 0.001 0.000 0.183 12 N C 1.808 177.326 175.510 0.012 0.000 1.016 12 N CA 1.149 54.208 53.050 0.016 0.000 0.866 12 N CB 0.010 38.496 38.487 -0.002 0.000 0.980 12 N HN 0.328 nan 8.380 nan 0.000 0.430 13 K N 0.809 121.217 120.400 0.014 0.000 2.026 13 K HA -0.062 4.258 4.320 0.001 0.000 0.208 13 K C 1.870 178.490 176.600 0.033 0.000 1.048 13 K CA 0.863 57.159 56.287 0.014 0.000 0.929 13 K CB 0.039 32.546 32.500 0.012 0.000 0.713 13 K HN -0.050 nan 8.250 nan 0.000 0.439 14 I N 1.678 122.281 120.570 0.054 0.000 2.127 14 I HA -0.275 3.895 4.170 0.001 0.000 0.241 14 I C 2.397 178.539 176.117 0.040 0.000 1.075 14 I CA 0.973 62.303 61.300 0.050 0.000 1.334 14 I CB -1.541 36.491 38.000 0.053 0.000 1.040 14 I HN 0.292 nan 8.210 nan 0.000 0.405 15 L N 1.855 123.100 121.223 0.037 0.000 2.051 15 L HA -0.165 4.175 4.340 0.001 0.000 0.214 15 L C 2.406 179.284 176.870 0.014 0.000 1.076 15 L CA 2.357 57.215 54.840 0.029 0.000 0.758 15 L CB -1.480 40.593 42.059 0.024 0.000 0.890 15 L HN 0.277 nan 8.230 nan 0.000 0.433 16 G N -0.968 107.838 108.800 0.009 0.000 2.422 16 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 16 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 16 G C 1.433 176.328 174.900 -0.008 0.000 1.146 16 G CA 0.824 45.922 45.100 -0.004 0.000 0.769 16 G HN 0.499 nan 8.290 nan 0.000 0.547 17 N N 0.823 119.526 118.700 0.006 0.000 2.142 17 N HA -0.056 4.685 4.740 0.001 0.000 0.186 17 N C 2.087 177.591 175.510 -0.010 0.000 1.023 17 N CA 0.874 53.926 53.050 0.004 0.000 0.852 17 N CB -0.285 38.219 38.487 0.029 0.000 0.998 17 N HN 0.261 nan 8.380 nan 0.000 0.424 18 E N 1.036 121.243 120.200 0.013 0.000 2.118 18 E HA -0.102 4.248 4.350 0.001 0.000 0.195 18 E C 2.191 178.764 176.600 -0.045 0.000 0.992 18 E CA 0.482 56.891 56.400 0.014 0.000 0.804 18 E CB -0.247 29.492 29.700 0.064 0.000 0.741 18 E HN 0.403 nan 8.360 nan 0.000 0.458 19 L N 0.303 121.501 121.223 -0.043 0.000 2.056 19 L HA -0.121 4.219 4.340 0.001 0.000 0.207 19 L C 2.532 179.345 176.870 -0.095 0.000 1.078 19 L CA 0.757 55.559 54.840 -0.062 0.000 0.749 19 L CB -0.361 41.671 42.059 -0.045 0.000 0.901 19 L HN 0.076 nan 8.230 nan 0.000 0.433 20 I N -0.098 120.415 120.570 -0.096 0.000 2.179 20 I HA -0.298 3.872 4.170 0.001 0.000 0.242 20 I C 2.845 178.828 176.117 -0.224 0.000 1.088 20 I CA 1.190 62.416 61.300 -0.123 0.000 1.357 20 I CB -0.582 37.364 38.000 -0.090 0.000 1.051 20 I HN 0.210 nan 8.210 nan 0.000 0.409 21 A N 1.519 124.158 122.820 -0.301 0.000 1.851 21 A HA -0.216 4.105 4.320 0.001 0.000 0.216 21 A C 2.319 179.514 177.584 -0.649 0.000 1.195 21 A CA 1.720 53.338 52.037 -0.698 0.000 0.622 21 A CB -1.011 17.641 19.000 -0.580 0.000 0.831 21 A HN 0.354 nan 8.150 nan 0.000 0.444 22 I N 0.020 120.411 120.570 -0.298 0.000 2.103 22 I HA -0.416 3.754 4.170 0.001 0.000 0.241 22 I C 2.191 178.260 176.117 -0.081 0.000 1.036 22 I CA 2.105 63.325 61.300 -0.134 0.000 1.300 22 I CB -0.624 37.318 38.000 -0.096 0.000 1.010 22 I HN 0.372 nan 8.210 nan 0.000 0.406 23 N N 0.021 118.651 118.700 -0.117 0.000 2.188 23 N HA -0.189 4.551 4.740 0.001 0.000 0.184 23 N C 1.715 177.181 175.510 -0.074 0.000 1.018 23 N CA 0.888 53.897 53.050 -0.068 0.000 0.858 23 N CB -0.291 38.143 38.487 -0.088 0.000 0.989 23 N HN 0.449 nan 8.380 nan 0.000 0.426 24 Q N -0.638 119.044 119.800 -0.196 0.000 2.016 24 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 24 Q C 1.218 177.116 176.000 -0.169 0.000 0.978 24 Q CA 1.196 56.837 55.803 -0.269 0.000 0.833 24 Q CB -0.054 28.503 28.738 -0.302 0.000 0.895 24 Q HN 0.348 nan 8.270 nan 0.000 0.427 25 Y N -0.567 119.699 120.300 -0.057 0.000 2.200 25 Y HA -0.179 4.371 4.550 0.001 0.000 0.290 25 Y C 2.026 177.958 175.900 0.055 0.000 1.137 25 Y CA 0.482 58.610 58.100 0.047 0.000 1.163 25 Y CB -1.104 37.407 38.460 0.085 0.000 0.988 25 Y HN 0.188 nan 8.280 nan 0.000 0.518 26 F N -0.071 119.942 119.950 0.105 0.000 2.126 26 F HA -0.238 4.289 4.527 0.001 0.000 0.299 26 F C 2.297 178.120 175.800 0.039 0.000 1.096 26 F CA 1.167 59.209 58.000 0.070 0.000 1.255 26 F CB -0.480 38.530 39.000 0.016 0.000 0.997 26 F HN 0.052 nan 8.300 nan 0.000 0.479 27 L N 0.021 121.335 121.223 0.152 0.000 2.017 27 L HA -0.230 4.110 4.340 0.001 0.000 0.208 27 L C 2.328 179.173 176.870 -0.042 0.000 1.073 27 L CA 2.103 56.962 54.840 0.033 0.000 0.745 27 L CB -1.394 40.644 42.059 -0.036 0.000 0.894 27 L HN 0.249 nan 8.230 nan 0.000 0.432 28 H N -1.781 117.217 119.070 -0.120 0.000 2.352 28 H HA -0.165 4.392 4.556 0.001 0.000 0.299 28 H C 2.440 177.585 175.328 -0.306 0.000 1.097 28 H CA 1.117 56.948 56.048 -0.361 0.000 1.311 28 H CB 0.064 29.639 29.762 -0.313 0.000 1.377 28 H HN 0.449 nan 8.280 nan 0.000 0.504 29 S N 0.380 116.126 115.700 0.077 0.000 2.353 29 S HA -0.191 4.280 4.470 0.001 0.000 0.222 29 S C 2.148 176.734 174.600 -0.023 0.000 1.035 29 S CA 1.322 59.589 58.200 0.113 0.000 1.025 29 S CB 0.023 63.185 63.200 -0.062 0.000 0.902 29 S HN 0.226 nan 8.310 nan 0.000 0.440 30 R N 0.493 120.899 120.500 -0.158 0.000 2.189 30 R HA 0.241 4.581 4.340 0.001 0.000 0.223 30 R C 2.257 178.424 176.300 -0.223 0.000 1.092 30 R CA 1.059 57.065 56.100 -0.157 0.000 0.989 30 R CB -0.630 29.604 30.300 -0.111 0.000 0.876 30 R HN 0.513 nan 8.270 nan 0.000 0.457 31 M N -1.702 117.687 119.600 -0.351 0.000 2.123 31 M HA -0.143 4.337 4.480 0.001 0.000 0.263 31 M C 1.399 177.219 176.300 -0.800 0.000 1.069 31 M CA 1.319 56.175 55.300 -0.741 0.000 1.133 31 M CB -0.215 31.837 32.600 -0.912 0.000 1.356 31 M HN 0.160 nan 8.290 nan 0.000 0.415 32 W N 1.167 122.267 121.300 -0.334 0.000 2.363 32 W HA -0.125 4.535 4.660 0.000 0.000 0.296 32 W C 1.946 178.445 176.519 -0.033 0.000 1.212 32 W CA 1.276 58.589 57.345 -0.053 0.000 1.260 32 W CB -1.466 28.040 29.460 0.076 0.000 1.131 32 W HN 0.431 nan 8.180 nan 0.000 0.530 33 N N 0.376 119.146 118.700 0.117 0.000 2.084 33 N HA -0.222 4.518 4.740 0.001 0.000 0.190 33 N C 1.339 176.871 175.510 0.038 0.000 1.030 33 N CA 1.720 54.810 53.050 0.067 0.000 0.849 33 N CB -0.613 37.872 38.487 -0.003 0.000 1.012 33 N HN -0.003 nan 8.380 nan 0.000 0.423 34 D N 0.232 120.587 120.400 -0.075 0.000 2.158 34 D HA -0.188 4.453 4.640 0.001 0.000 0.197 34 D C 1.121 177.472 176.300 0.085 0.000 0.995 34 D CA 1.054 55.013 54.000 -0.069 0.000 0.846 34 D CB -0.012 40.664 40.800 -0.207 0.000 0.941 34 D HN 0.327 nan 8.370 nan 0.000 0.456 35 W N 0.036 121.389 121.300 0.088 0.000 2.937 35 W HA 0.352 5.013 4.660 0.000 0.000 0.245 35 W C 1.734 178.310 176.519 0.094 0.000 1.306 35 W CA 1.046 58.449 57.345 0.096 0.000 1.470 35 W CB -0.709 28.832 29.460 0.135 0.000 1.132 35 W HN 0.274 nan 8.180 nan 0.000 0.675 36 G N 0.337 109.309 108.800 0.287 0.000 2.131 36 G HA2 -0.278 3.683 3.960 0.001 0.000 0.223 36 G HA3 -0.278 3.683 3.960 0.001 0.000 0.223 36 G C 0.001 175.004 174.900 0.171 0.000 0.990 36 G CA -0.265 44.948 45.100 0.189 0.000 0.671 36 G HN 0.186 nan 8.290 nan 0.000 0.521 37 L N 0.447 121.815 121.223 0.242 0.000 2.556 37 L HA 0.361 4.702 4.340 0.001 0.000 0.245 37 L C 1.704 178.649 176.870 0.125 0.000 1.174 37 L CA -0.517 54.422 54.840 0.165 0.000 1.117 37 L CB 0.516 42.706 42.059 0.217 0.000 1.409 37 L HN 0.092 nan 8.230 nan 0.000 0.411 38 K N 0.342 120.799 120.400 0.094 0.000 2.288 38 K HA -0.084 4.236 4.320 0.001 0.000 0.201 38 K C 2.002 178.644 176.600 0.070 0.000 1.048 38 K CA 0.739 57.077 56.287 0.084 0.000 0.956 38 K CB 0.181 32.726 32.500 0.076 0.000 0.746 38 K HN 0.358 nan 8.250 nan 0.000 0.461 39 R N 0.983 121.515 120.500 0.053 0.000 2.073 39 R HA -0.013 4.327 4.340 0.001 0.000 0.229 39 R C 2.121 178.477 176.300 0.094 0.000 1.120 39 R CA 0.860 57.000 56.100 0.066 0.000 0.967 39 R CB -0.057 30.250 30.300 0.013 0.000 0.862 39 R HN 0.098 nan 8.270 nan 0.000 0.436 40 L N -0.600 120.609 121.223 -0.023 0.000 2.093 40 L HA -0.039 4.302 4.340 0.001 0.000 0.208 40 L C 2.458 179.341 176.870 0.021 0.000 1.085 40 L CA 1.329 56.021 54.840 -0.246 0.000 0.755 40 L CB -0.541 40.932 42.059 -0.976 0.000 0.904 40 L HN 0.429 nan 8.230 nan 0.000 0.435 41 G N -0.634 108.258 108.800 0.154 0.000 2.418 41 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 41 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 41 G C 1.696 176.691 174.900 0.159 0.000 1.158 41 G CA 0.798 46.050 45.100 0.254 0.000 0.771 41 G HN 0.475 nan 8.290 nan 0.000 0.545 42 A N -0.053 122.842 122.820 0.125 0.000 1.970 42 A HA 0.046 4.366 4.320 0.001 0.000 0.216 42 A C 2.034 179.769 177.584 0.251 0.000 1.170 42 A CA 1.797 53.913 52.037 0.130 0.000 0.645 42 A CB -0.581 18.499 19.000 0.133 0.000 0.816 42 A HN 0.548 nan 8.150 nan 0.000 0.447 43 H N -0.735 118.416 119.070 0.135 0.000 2.428 43 H HA -0.043 4.513 4.556 0.001 0.000 0.296 43 H C 1.966 177.315 175.328 0.035 0.000 1.062 43 H CA 1.732 57.826 56.048 0.077 0.000 1.350 43 H CB 0.102 29.836 29.762 -0.047 0.000 1.403 43 H HN 0.477 nan 8.280 nan 0.000 0.533 44 E N -0.482 119.850 120.200 0.219 0.000 2.107 44 E HA -0.187 4.164 4.350 0.001 0.000 0.191 44 E C 1.843 178.487 176.600 0.072 0.000 0.982 44 E CA 1.042 57.571 56.400 0.214 0.000 0.809 44 E CB -0.492 29.513 29.700 0.508 0.000 0.756 44 E HN 0.638 nan 8.360 nan 0.000 0.459 45 Y N 0.041 120.281 120.300 -0.100 0.000 2.224 45 Y HA -0.230 4.320 4.550 0.001 0.000 0.289 45 Y C 1.766 177.503 175.900 -0.272 0.000 1.146 45 Y CA 2.428 60.377 58.100 -0.252 0.000 1.182 45 Y CB -0.369 37.870 38.460 -0.368 0.000 0.983 45 Y HN 0.238 nan 8.280 nan 0.000 0.524 46 H N -0.598 118.364 119.070 -0.181 0.000 2.470 46 H HA -0.062 4.494 4.556 0.001 0.000 0.289 46 H C 2.037 177.151 175.328 -0.357 0.000 1.033 46 H CA 1.165 57.025 56.048 -0.313 0.000 1.331 46 H CB 0.188 29.796 29.762 -0.256 0.000 1.414 46 H HN 0.306 nan 8.280 nan 0.000 0.545 47 E N 0.086 120.114 120.200 -0.288 0.000 2.072 47 E HA -0.152 4.198 4.350 0.001 0.000 0.191 47 E C 2.344 178.898 176.600 -0.078 0.000 0.985 47 E CA 0.818 57.021 56.400 -0.328 0.000 0.801 47 E CB -0.267 29.108 29.700 -0.542 0.000 0.750 47 E HN 0.267 nan 8.360 nan 0.000 0.452 48 S N 0.493 116.195 115.700 0.003 0.000 2.368 48 S HA -0.099 4.372 4.470 0.001 0.000 0.225 48 S C 1.995 176.553 174.600 -0.070 0.000 1.030 48 S CA 0.654 58.908 58.200 0.090 0.000 0.999 48 S CB -0.056 63.227 63.200 0.138 0.000 0.844 48 S HN 0.132 nan 8.310 nan 0.000 0.459 49 I N 1.725 122.154 120.570 -0.235 0.000 2.315 49 I HA -0.122 4.048 4.170 0.001 0.000 0.248 49 I C 1.912 177.910 176.117 -0.197 0.000 1.117 49 I CA 1.293 62.453 61.300 -0.234 0.000 1.404 49 I CB -1.258 36.551 38.000 -0.319 0.000 1.071 49 I HN 0.281 nan 8.210 nan 0.000 0.419 50 D N 0.865 121.134 120.400 -0.218 0.000 2.178 50 D HA -0.155 4.486 4.640 0.001 0.000 0.201 50 D C 2.141 178.133 176.300 -0.514 0.000 0.980 50 D CA 0.951 54.757 54.000 -0.323 0.000 0.842 50 D CB -0.028 40.608 40.800 -0.273 0.000 0.948 50 D HN 0.327 nan 8.370 nan 0.000 0.472 51 E N -0.117 119.924 120.200 -0.265 0.000 2.158 51 E HA -0.002 4.348 4.350 0.001 0.000 0.191 51 E C 2.228 178.755 176.600 -0.122 0.000 0.982 51 E CA 0.228 56.531 56.400 -0.163 0.000 0.823 51 E CB -0.122 29.585 29.700 0.011 0.000 0.766 51 E HN 0.416 nan 8.360 nan 0.000 0.468 52 M N 0.545 120.074 119.600 -0.119 0.000 2.149 52 M HA -0.180 4.301 4.480 0.001 0.000 0.261 52 M C 2.068 178.319 176.300 -0.081 0.000 1.064 52 M CA 1.503 56.751 55.300 -0.087 0.000 1.102 52 M CB -0.346 32.201 32.600 -0.088 0.000 1.369 52 M HN -0.055 nan 8.290 nan 0.000 0.408 53 K N -0.671 119.644 120.400 -0.141 0.000 2.155 53 K HA -0.089 4.231 4.320 0.001 0.000 0.203 53 K C 1.650 178.257 176.600 0.011 0.000 1.052 53 K CA 1.132 57.366 56.287 -0.088 0.000 0.948 53 K CB -0.240 32.188 32.500 -0.121 0.000 0.728 53 K HN 0.549 nan 8.250 nan 0.000 0.448 54 H N 0.220 119.292 119.070 0.004 0.000 2.357 54 H HA -0.044 4.513 4.556 0.001 0.000 0.301 54 H C 2.232 177.565 175.328 0.009 0.000 1.082 54 H CA 0.666 56.721 56.048 0.012 0.000 1.342 54 H CB 0.012 29.787 29.762 0.023 0.000 1.389 54 H HN 0.237 nan 8.280 nan 0.000 0.511 55 A N 1.153 124.041 122.820 0.113 0.000 1.892 55 A HA -0.294 4.026 4.320 0.001 0.000 0.218 55 A C 2.025 179.636 177.584 0.044 0.000 1.188 55 A CA 2.215 54.285 52.037 0.057 0.000 0.631 55 A CB -0.535 18.473 19.000 0.014 0.000 0.822 55 A HN 0.415 nan 8.150 nan 0.000 0.447 56 D N -0.676 119.744 120.400 0.034 0.000 2.097 56 D HA -0.129 4.512 4.640 0.001 0.000 0.195 56 D C 1.928 178.251 176.300 0.039 0.000 0.989 56 D CA 1.293 55.308 54.000 0.025 0.000 0.827 56 D CB -0.115 40.691 40.800 0.011 0.000 0.966 56 D HN 0.212 nan 8.370 nan 0.000 0.456 57 K N -0.014 120.419 120.400 0.056 0.000 2.147 57 K HA -0.080 4.241 4.320 0.001 0.000 0.205 57 K C 2.355 178.986 176.600 0.052 0.000 1.049 57 K CA 0.411 56.730 56.287 0.054 0.000 0.936 57 K CB -0.359 32.184 32.500 0.072 0.000 0.722 57 K HN 0.317 nan 8.250 nan 0.000 0.446 58 L N 0.330 121.589 121.223 0.060 0.000 2.044 58 L HA -0.120 4.220 4.340 0.001 0.000 0.205 58 L C 2.415 179.316 176.870 0.052 0.000 1.075 58 L CA 0.876 55.749 54.840 0.055 0.000 0.747 58 L CB -0.370 41.722 42.059 0.056 0.000 0.903 58 L HN 0.061 nan 8.230 nan 0.000 0.435 59 I N -0.151 120.445 120.570 0.044 0.000 2.194 59 I HA -0.323 3.847 4.170 0.001 0.000 0.246 59 I C 2.434 178.581 176.117 0.050 0.000 1.093 59 I CA 1.461 62.785 61.300 0.039 0.000 1.355 59 I CB -0.264 37.752 38.000 0.027 0.000 1.046 59 I HN 0.315 nan 8.210 nan 0.000 0.413 60 E N 0.108 120.338 120.200 0.050 0.000 2.072 60 E HA -0.262 4.089 4.350 0.001 0.000 0.191 60 E C 2.228 178.887 176.600 0.100 0.000 0.985 60 E CA 0.890 57.325 56.400 0.060 0.000 0.801 60 E CB -0.093 29.628 29.700 0.035 0.000 0.750 60 E HN 0.213 nan 8.360 nan 0.000 0.452 61 R N 1.323 121.879 120.500 0.093 0.000 2.081 61 R HA -0.095 4.246 4.340 0.001 0.000 0.235 61 R C 2.017 178.418 176.300 0.168 0.000 1.131 61 R CA 1.232 57.416 56.100 0.141 0.000 0.960 61 R CB -0.577 29.782 30.300 0.098 0.000 0.856 61 R HN 0.169 nan 8.270 nan 0.000 0.436 62 I N -0.032 120.602 120.570 0.106 0.000 2.127 62 I HA -0.300 3.870 4.170 0.001 0.000 0.241 62 I C 1.728 177.888 176.117 0.070 0.000 1.075 62 I CA 0.969 62.315 61.300 0.077 0.000 1.334 62 I CB -0.353 37.677 38.000 0.051 0.000 1.040 62 I HN 0.156 nan 8.210 nan 0.000 0.405 63 L N -0.079 121.191 121.223 0.078 0.000 2.127 63 L HA -0.237 4.103 4.340 0.001 0.000 0.211 63 L C 2.285 179.213 176.870 0.096 0.000 1.089 63 L CA 1.802 56.683 54.840 0.069 0.000 0.757 63 L CB -1.345 40.758 42.059 0.072 0.000 0.899 63 L HN 0.231 nan 8.230 nan 0.000 0.434 64 F N -0.280 119.676 119.950 0.010 0.000 2.234 64 F HA -0.113 4.415 4.527 0.001 0.000 0.299 64 F C 1.868 177.674 175.800 0.011 0.000 1.087 64 F CA 1.167 59.173 58.000 0.011 0.000 1.340 64 F CB -0.080 38.928 39.000 0.013 0.000 1.031 64 F HN -0.015 nan 8.300 nan 0.000 0.500 65 L N 0.339 121.494 121.223 -0.114 0.000 2.629 65 L HA 0.114 4.455 4.340 0.001 0.000 0.230 65 L C 0.432 177.219 176.870 -0.138 0.000 1.151 65 L CA 0.381 55.105 54.840 -0.194 0.000 0.924 65 L CB -0.747 41.296 42.059 -0.026 0.000 1.137 65 L HN 0.171 nan 8.230 nan 0.000 0.457 66 E N -0.463 119.668 120.200 -0.116 0.000 2.868 66 E HA -0.164 4.186 4.350 0.001 0.000 0.278 66 E C 0.716 177.290 176.600 -0.043 0.000 1.009 66 E CA 0.311 56.662 56.400 -0.081 0.000 0.856 66 E CB -1.186 28.447 29.700 -0.111 0.000 1.428 66 E HN 0.649 nan 8.360 nan 0.000 0.423 67 G N -0.159 108.627 108.800 -0.023 0.000 2.557 67 G HA2 0.669 4.630 3.960 0.001 0.000 0.302 67 G HA3 0.669 4.630 3.960 0.001 0.000 0.302 67 G C -0.400 174.498 174.900 -0.004 0.000 1.311 67 G CA -0.778 44.315 45.100 -0.011 0.000 1.030 67 G HN 0.045 nan 8.290 nan 0.000 0.509 68 L N 1.426 122.647 121.223 -0.004 0.000 2.294 68 L HA 0.303 4.644 4.340 0.001 0.000 0.283 68 L C -2.176 174.694 176.870 0.001 0.000 1.015 68 L CA -1.598 53.240 54.840 -0.002 0.000 0.831 68 L CB 2.146 44.200 42.059 -0.008 0.000 1.217 68 L HN 0.266 nan 8.230 nan 0.000 0.420 69 P HA 0.033 nan 4.420 nan 0.000 0.268 69 P C -0.774 176.525 177.300 -0.000 0.000 1.204 69 P CA -0.173 62.931 63.100 0.007 0.000 0.768 69 P CB 0.484 32.192 31.700 0.012 0.000 0.842 70 N N 3.072 121.770 118.700 -0.003 0.000 2.609 70 N HA 0.162 4.903 4.740 0.001 0.000 0.234 70 N C -0.459 175.046 175.510 -0.010 0.000 1.001 70 N CA -0.224 52.821 53.050 -0.008 0.000 0.926 70 N CB -0.013 38.467 38.487 -0.011 0.000 1.130 70 N HN 0.127 nan 8.380 nan 0.000 0.510 71 L N 2.670 123.885 121.223 -0.013 0.000 2.741 71 L HA 0.276 4.616 4.340 0.001 0.000 0.237 71 L C 1.814 178.671 176.870 -0.022 0.000 1.178 71 L CA 0.178 55.007 54.840 -0.018 0.000 0.973 71 L CB 0.282 42.330 42.059 -0.019 0.000 1.255 71 L HN 0.500 nan 8.230 nan 0.000 0.498 72 Q N -0.065 119.723 119.800 -0.019 0.000 2.165 72 Q HA 0.039 4.379 4.340 0.001 0.000 0.197 72 Q C -0.025 175.962 176.000 -0.022 0.000 0.952 72 Q CA 0.974 56.765 55.803 -0.021 0.000 0.848 72 Q CB 0.491 29.218 28.738 -0.018 0.000 0.931 72 Q HN 0.249 nan 8.270 nan 0.000 0.470 73 D N 1.236 121.623 120.400 -0.021 0.000 2.365 73 D HA 0.171 4.812 4.640 0.001 0.000 0.237 73 D C -0.996 175.289 176.300 -0.024 0.000 1.190 73 D CA -0.160 53.827 54.000 -0.021 0.000 0.867 73 D CB 0.949 41.737 40.800 -0.020 0.000 1.050 73 D HN 0.145 nan 8.370 nan 0.000 0.491 74 L N 2.854 124.061 121.223 -0.027 0.000 2.265 74 L HA 0.488 4.828 4.340 0.001 0.000 0.289 74 L C 0.823 177.676 176.870 -0.028 0.000 1.033 74 L CA -0.281 54.540 54.840 -0.031 0.000 0.814 74 L CB 1.163 43.200 42.059 -0.037 0.000 1.203 74 L HN 0.358 nan 8.230 nan 0.000 0.423 75 G N 3.379 112.163 108.800 -0.027 0.000 2.529 75 G HA2 0.087 4.047 3.960 0.001 0.000 0.277 75 G HA3 0.087 4.047 3.960 0.001 0.000 0.277 75 G C -0.680 174.205 174.900 -0.025 0.000 1.383 75 G CA -0.552 44.535 45.100 -0.022 0.000 1.050 75 G HN 0.692 nan 8.290 nan 0.000 0.526 76 K N -0.700 119.689 120.400 -0.018 0.000 2.258 76 K HA 0.375 4.696 4.320 0.001 0.000 0.284 76 K C -0.506 176.082 176.600 -0.021 0.000 1.051 76 K CA -0.506 55.771 56.287 -0.016 0.000 0.923 76 K CB 0.625 33.122 32.500 -0.005 0.000 1.046 76 K HN 0.071 nan 8.250 nan 0.000 0.474 77 L N 5.612 126.818 121.223 -0.029 0.000 2.360 77 L HA 0.220 4.560 4.340 0.001 0.000 0.276 77 L C -0.319 176.544 176.870 -0.011 0.000 1.121 77 L CA 0.321 55.136 54.840 -0.042 0.000 0.845 77 L CB 0.563 42.587 42.059 -0.058 0.000 1.143 77 L HN 0.602 nan 8.230 nan 0.000 0.452 78 L N 5.492 126.718 121.223 0.005 0.000 2.352 78 L HA 0.337 4.678 4.340 0.001 0.000 0.272 78 L C -0.358 176.576 176.870 0.107 0.000 1.109 78 L CA -0.402 54.474 54.840 0.060 0.000 0.952 78 L CB 0.024 42.136 42.059 0.088 0.000 1.314 78 L HN 0.356 nan 8.230 nan 0.000 0.427 79 I N 1.757 122.388 120.570 0.101 0.000 2.395 79 I HA 0.353 4.524 4.170 0.001 0.000 0.289 79 I C 1.030 177.287 176.117 0.232 0.000 1.023 79 I CA 0.066 61.494 61.300 0.213 0.000 1.350 79 I CB 1.165 39.217 38.000 0.088 0.000 1.409 79 I HN 0.381 nan 8.210 nan 0.000 0.507 80 G N 4.751 113.718 108.800 0.278 0.000 2.511 80 G HA2 0.514 4.475 3.960 0.001 0.000 0.316 80 G HA3 0.514 4.475 3.960 0.001 0.000 0.316 80 G C 0.422 175.362 174.900 0.067 0.000 1.210 80 G CA -0.307 44.841 45.100 0.081 0.000 0.969 80 G HN 0.749 nan 8.290 nan 0.000 0.492 81 E N -1.777 118.470 120.200 0.079 0.000 2.539 81 E HA 0.109 4.459 4.350 0.001 0.000 0.215 81 E C 0.024 176.726 176.600 0.169 0.000 0.965 81 E CA -0.256 56.229 56.400 0.142 0.000 1.019 81 E CB 0.206 29.965 29.700 0.097 0.000 1.059 81 E HN 0.498 nan 8.360 nan 0.000 0.496 82 N N -0.951 117.805 118.700 0.094 0.000 2.525 82 N HA 0.169 4.910 4.740 0.001 0.000 0.270 82 N C 0.265 175.852 175.510 0.128 0.000 1.321 82 N CA -0.456 52.615 53.050 0.036 0.000 0.797 82 N CB 1.369 39.827 38.487 -0.047 0.000 1.529 82 N HN -0.273 nan 8.380 nan 0.000 0.491 83 T N -0.326 114.373 114.554 0.240 0.000 2.653 83 T HA -0.278 4.072 4.350 0.001 0.000 0.268 83 T C 1.424 176.261 174.700 0.229 0.000 1.035 83 T CA 2.058 64.428 62.100 0.450 0.000 1.154 83 T CB -0.455 68.680 68.868 0.446 0.000 0.862 83 T HN 0.653 nan 8.240 nan 0.000 0.441 84 Q N 0.481 120.332 119.800 0.084 0.000 2.061 84 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 84 Q C 2.329 178.345 176.000 0.027 0.000 0.984 84 Q CA 1.657 57.468 55.803 0.012 0.000 0.846 84 Q CB -0.053 28.670 28.738 -0.025 0.000 0.902 84 Q HN 0.592 nan 8.270 nan 0.000 0.421 85 E N -0.547 119.672 120.200 0.031 0.000 2.106 85 E HA -0.185 4.165 4.350 0.001 0.000 0.192 85 E C 1.983 178.598 176.600 0.025 0.000 0.984 85 E CA 1.238 57.655 56.400 0.028 0.000 0.806 85 E CB -0.004 29.712 29.700 0.028 0.000 0.750 85 E HN 0.433 nan 8.360 nan 0.000 0.458 86 M N 0.226 119.802 119.600 -0.038 0.000 2.099 86 M HA -0.168 4.313 4.480 0.001 0.000 0.262 86 M C 2.253 178.586 176.300 0.055 0.000 1.067 86 M CA 1.325 56.476 55.300 -0.248 0.000 1.124 86 M CB -0.207 31.945 32.600 -0.748 0.000 1.353 86 M HN 0.089 nan 8.290 nan 0.000 0.410 87 L N -0.333 120.988 121.223 0.164 0.000 2.046 87 L HA -0.239 4.101 4.340 0.001 0.000 0.208 87 L C 2.702 179.633 176.870 0.103 0.000 1.077 87 L CA 1.191 56.131 54.840 0.167 0.000 0.747 87 L CB -0.625 41.476 42.059 0.071 0.000 0.896 87 L HN 0.314 nan 8.230 nan 0.000 0.432 88 Q N -0.448 119.392 119.800 0.066 0.000 2.119 88 Q HA -0.177 4.163 4.340 0.001 0.000 0.201 88 Q C 2.288 178.342 176.000 0.090 0.000 0.972 88 Q CA 1.949 57.782 55.803 0.050 0.000 0.847 88 Q CB -0.502 28.252 28.738 0.027 0.000 0.903 88 Q HN 0.498 nan 8.270 nan 0.000 0.433 89 C N 0.682 120.063 119.300 0.135 0.000 2.429 89 C HA -0.102 4.358 4.460 0.001 0.000 0.277 89 C C 2.047 177.179 174.990 0.236 0.000 1.262 89 C CA 0.846 59.974 59.018 0.184 0.000 1.733 89 C CB -0.946 26.951 27.740 0.263 0.000 2.010 89 C HN 0.568 nan 8.230 nan 0.000 0.483 90 D N 0.615 121.199 120.400 0.306 0.000 2.117 90 D HA -0.104 4.536 4.640 0.001 0.000 0.197 90 D C 1.891 178.307 176.300 0.193 0.000 0.987 90 D CA 0.806 55.027 54.000 0.369 0.000 0.829 90 D CB -0.514 40.487 40.800 0.335 0.000 0.961 90 D HN 0.306 nan 8.370 nan 0.000 0.460 91 L N 1.125 122.406 121.223 0.097 0.000 2.027 91 L HA -0.100 4.241 4.340 0.001 0.000 0.206 91 L C 1.515 178.417 176.870 0.053 0.000 1.074 91 L CA 1.673 56.529 54.840 0.027 0.000 0.745 91 L CB -0.823 41.237 42.059 0.003 0.000 0.898 91 L HN -0.086 nan 8.230 nan 0.000 0.433 92 N N -0.165 118.578 118.700 0.071 0.000 2.104 92 N HA -0.224 4.516 4.740 0.001 0.000 0.190 92 N C 1.863 177.421 175.510 0.080 0.000 1.024 92 N CA 1.724 54.814 53.050 0.066 0.000 0.853 92 N CB -0.604 37.923 38.487 0.066 0.000 1.008 92 N HN 0.328 nan 8.380 nan 0.000 0.424 93 L N 1.797 123.090 121.223 0.115 0.000 2.131 93 L HA -0.092 4.249 4.340 0.001 0.000 0.210 93 L C 1.934 178.883 176.870 0.131 0.000 1.092 93 L CA 1.653 56.566 54.840 0.123 0.000 0.759 93 L CB -0.250 41.908 42.059 0.164 0.000 0.903 93 L HN 0.068 nan 8.230 nan 0.000 0.435 94 E N -0.754 119.530 120.200 0.140 0.000 2.230 94 E HA -0.074 4.276 4.350 0.001 0.000 0.192 94 E C 2.249 178.900 176.600 0.085 0.000 0.987 94 E CA 0.841 57.320 56.400 0.132 0.000 0.841 94 E CB -0.061 29.689 29.700 0.083 0.000 0.783 94 E HN 0.509 nan 8.360 nan 0.000 0.481 95 L N 0.841 122.101 121.223 0.062 0.000 2.072 95 L HA -0.147 4.194 4.340 0.001 0.000 0.205 95 L C 2.501 179.400 176.870 0.049 0.000 1.079 95 L CA 0.984 55.853 54.840 0.048 0.000 0.752 95 L CB -0.378 41.703 42.059 0.036 0.000 0.906 95 L HN -0.002 nan 8.230 nan 0.000 0.436 96 K N 1.030 121.462 120.400 0.053 0.000 2.057 96 K HA -0.120 4.200 4.320 0.001 0.000 0.207 96 K C 2.021 178.653 176.600 0.054 0.000 1.049 96 K CA 1.752 58.068 56.287 0.048 0.000 0.931 96 K CB -0.473 32.055 32.500 0.046 0.000 0.714 96 K HN 0.192 nan 8.250 nan 0.000 0.440 97 A N -0.343 122.517 122.820 0.068 0.000 1.902 97 A HA -0.139 4.181 4.320 0.001 0.000 0.217 97 A C 2.371 179.994 177.584 0.065 0.000 1.181 97 A CA 2.266 54.347 52.037 0.074 0.000 0.623 97 A CB -1.218 17.845 19.000 0.106 0.000 0.818 97 A HN 0.451 nan 8.150 nan 0.000 0.443 98 T N -1.093 113.500 114.554 0.064 0.000 2.962 98 T HA -0.080 4.271 4.350 0.001 0.000 0.270 98 T C 1.930 176.654 174.700 0.040 0.000 1.088 98 T CA 1.784 63.915 62.100 0.052 0.000 1.127 98 T CB -0.124 68.776 68.868 0.053 0.000 0.883 98 T HN 0.625 nan 8.240 nan 0.000 0.493 99 K N 0.605 121.030 120.400 0.041 0.000 2.098 99 K HA -0.038 4.283 4.320 0.001 0.000 0.203 99 K C 1.727 178.350 176.600 0.039 0.000 1.051 99 K CA 1.191 57.499 56.287 0.036 0.000 0.957 99 K CB 0.056 32.577 32.500 0.035 0.000 0.738 99 K HN 0.077 nan 8.250 nan 0.000 0.447 100 D N 0.848 121.277 120.400 0.048 0.000 2.117 100 D HA -0.161 4.479 4.640 0.001 0.000 0.197 100 D C 1.801 178.130 176.300 0.049 0.000 0.987 100 D CA 0.706 54.744 54.000 0.063 0.000 0.829 100 D CB -0.165 40.676 40.800 0.069 0.000 0.961 100 D HN 0.096 nan 8.370 nan 0.000 0.460 101 L N 1.146 122.390 121.223 0.035 0.000 1.990 101 L HA -0.161 4.180 4.340 0.001 0.000 0.213 101 L C 2.401 179.269 176.870 -0.003 0.000 1.072 101 L CA 1.609 56.458 54.840 0.015 0.000 0.755 101 L CB -0.807 41.261 42.059 0.016 0.000 0.889 101 L HN -0.027 nan 8.230 nan 0.000 0.432 102 R N -0.650 119.853 120.500 0.005 0.000 2.083 102 R HA -0.202 4.138 4.340 0.001 0.000 0.237 102 R C 2.127 178.414 176.300 -0.022 0.000 1.137 102 R CA 1.746 57.844 56.100 -0.002 0.000 0.951 102 R CB -0.329 29.977 30.300 0.010 0.000 0.851 102 R HN 0.480 nan 8.270 nan 0.000 0.434 103 E N -0.032 120.158 120.200 -0.017 0.000 2.153 103 E HA -0.177 4.173 4.350 0.001 0.000 0.194 103 E C 1.898 178.377 176.600 -0.202 0.000 0.988 103 E CA 1.114 57.490 56.400 -0.041 0.000 0.811 103 E CB -0.047 29.674 29.700 0.035 0.000 0.746 103 E HN 0.390 nan 8.360 nan 0.000 0.466 104 A N 0.490 123.174 122.820 -0.228 0.000 2.014 104 A HA -0.097 4.223 4.320 0.001 0.000 0.218 104 A C 2.033 179.489 177.584 -0.213 0.000 1.163 104 A CA 0.779 52.568 52.037 -0.413 0.000 0.652 104 A CB -0.244 18.673 19.000 -0.138 0.000 0.808 104 A HN 0.141 nan 8.150 nan 0.000 0.449 105 I N -1.123 119.383 120.570 -0.105 0.000 2.400 105 I HA -0.127 4.043 4.170 0.001 0.000 0.248 105 I C 2.292 178.383 176.117 -0.043 0.000 1.109 105 I CA 0.494 61.764 61.300 -0.050 0.000 1.425 105 I CB -0.142 37.847 38.000 -0.018 0.000 1.094 105 I HN 0.118 nan 8.210 nan 0.000 0.425 106 V N 0.808 120.698 119.914 -0.041 0.000 2.278 106 V HA -0.393 3.727 4.120 0.001 0.000 0.251 106 V C 2.535 178.616 176.094 -0.022 0.000 1.062 106 V CA 2.567 64.857 62.300 -0.017 0.000 1.038 106 V CB -0.846 30.976 31.823 -0.002 0.000 0.646 106 V HN 0.505 nan 8.190 nan 0.000 0.447 107 H N -0.817 118.164 119.070 -0.150 0.000 2.321 107 H HA -0.178 4.378 4.556 0.001 0.000 0.300 107 H C 2.292 177.567 175.328 -0.088 0.000 1.087 107 H CA 2.282 58.258 56.048 -0.119 0.000 1.319 107 H CB -0.628 29.030 29.762 -0.172 0.000 1.379 107 H HN 0.456 nan 8.280 nan 0.000 0.501 108 C N 0.502 119.701 119.300 -0.167 0.000 2.401 108 C HA -0.155 4.305 4.460 0.001 0.000 0.276 108 C C 2.684 177.547 174.990 -0.210 0.000 1.233 108 C CA 1.586 60.495 59.018 -0.181 0.000 1.753 108 C CB -0.786 26.909 27.740 -0.074 0.000 2.029 108 C HN 0.705 nan 8.230 nan 0.000 0.478 109 E N 0.811 120.945 120.200 -0.110 0.000 2.077 109 E HA -0.226 4.124 4.350 0.001 0.000 0.193 109 E C 2.235 178.814 176.600 -0.035 0.000 0.989 109 E CA 1.638 58.025 56.400 -0.022 0.000 0.800 109 E CB -0.536 29.203 29.700 0.064 0.000 0.746 109 E HN 0.732 nan 8.360 nan 0.000 0.452 110 Q N 0.095 119.824 119.800 -0.118 0.000 2.084 110 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 110 Q C 1.784 177.612 176.000 -0.287 0.000 0.978 110 Q CA 2.112 57.834 55.803 -0.135 0.000 0.844 110 Q CB -0.036 28.622 28.738 -0.134 0.000 0.898 110 Q HN 0.355 nan 8.270 nan 0.000 0.426 111 V N -3.038 116.624 119.914 -0.421 0.000 3.577 111 V HA 0.143 4.264 4.120 0.001 0.000 0.294 111 V C -0.245 175.576 176.094 -0.455 0.000 1.317 111 V CA 0.630 62.641 62.300 -0.482 0.000 1.169 111 V CB -1.314 30.251 31.823 -0.430 0.000 1.011 111 V HN 0.587 nan 8.190 nan 0.000 0.426 112 H N -0.840 117.962 119.070 -0.448 0.000 2.862 112 H HA -0.166 4.390 4.556 0.001 0.000 0.290 112 H C 0.122 174.965 175.328 -0.809 0.000 1.211 112 H CA 0.630 56.171 56.048 -0.844 0.000 1.140 112 H CB -1.267 28.233 29.762 -0.436 0.000 1.341 112 H HN 0.628 nan 8.280 nan 0.000 0.392 113 D N 0.183 120.324 120.400 -0.431 0.000 2.631 113 D HA 0.051 4.692 4.640 0.001 0.000 0.227 113 D C 0.624 176.836 176.300 -0.146 0.000 1.146 113 D CA -0.258 53.616 54.000 -0.211 0.000 1.009 113 D CB -0.199 40.540 40.800 -0.101 0.000 1.057 113 D HN 0.316 nan 8.370 nan 0.000 0.509 114 Y N 0.640 120.965 120.300 0.041 0.000 2.352 114 Y HA -0.119 4.432 4.550 0.001 0.000 0.292 114 Y C 2.287 178.198 175.900 0.018 0.000 1.136 114 Y CA 0.413 58.526 58.100 0.021 0.000 1.227 114 Y CB -0.185 38.281 38.460 0.010 0.000 0.991 114 Y HN 0.207 nan 8.280 nan 0.000 0.545 115 V N -1.690 118.315 119.914 0.152 0.000 2.535 115 V HA -0.163 3.958 4.120 0.001 0.000 0.246 115 V C 2.141 178.276 176.094 0.067 0.000 1.045 115 V CA 1.656 64.014 62.300 0.096 0.000 1.058 115 V CB -0.528 31.343 31.823 0.081 0.000 0.689 115 V HN 0.284 nan 8.190 nan 0.000 0.461 116 S N 0.028 115.767 115.700 0.065 0.000 2.368 116 S HA -0.227 4.244 4.470 0.001 0.000 0.225 116 S C 2.089 176.712 174.600 0.039 0.000 1.030 116 S CA 1.752 59.984 58.200 0.052 0.000 0.999 116 S CB -0.393 62.838 63.200 0.052 0.000 0.844 116 S HN 0.571 nan 8.310 nan 0.000 0.459 117 R N 1.271 121.796 120.500 0.042 0.000 2.091 117 R HA -0.185 4.156 4.340 0.001 0.000 0.238 117 R C 1.750 178.074 176.300 0.040 0.000 1.136 117 R CA 2.056 58.181 56.100 0.042 0.000 0.959 117 R CB -0.501 29.844 30.300 0.075 0.000 0.856 117 R HN 0.299 nan 8.270 nan 0.000 0.437 118 D N 0.312 120.743 120.400 0.051 0.000 2.097 118 D HA -0.153 4.487 4.640 0.001 0.000 0.195 118 D C 2.023 178.332 176.300 0.015 0.000 0.989 118 D CA 1.029 55.049 54.000 0.033 0.000 0.827 118 D CB -0.062 40.758 40.800 0.035 0.000 0.966 118 D HN 0.198 nan 8.370 nan 0.000 0.456 119 L N 0.185 121.418 121.223 0.016 0.000 2.021 119 L HA -0.226 4.115 4.340 0.001 0.000 0.215 119 L C 2.125 178.984 176.870 -0.018 0.000 1.074 119 L CA 1.350 56.192 54.840 0.004 0.000 0.760 119 L CB -0.252 41.816 42.059 0.015 0.000 0.889 119 L HN 0.219 nan 8.230 nan 0.000 0.433 120 L N -0.437 120.779 121.223 -0.011 0.000 2.072 120 L HA -0.216 4.125 4.340 0.001 0.000 0.205 120 L C 2.720 179.570 176.870 -0.034 0.000 1.079 120 L CA 1.077 55.901 54.840 -0.026 0.000 0.752 120 L CB -0.592 41.462 42.059 -0.008 0.000 0.906 120 L HN 0.290 nan 8.230 nan 0.000 0.436 121 K N 0.279 120.671 120.400 -0.013 0.000 2.097 121 K HA -0.215 4.106 4.320 0.001 0.000 0.206 121 K C 1.490 178.080 176.600 -0.016 0.000 1.049 121 K CA 1.630 57.912 56.287 -0.008 0.000 0.933 121 K CB -0.063 32.441 32.500 0.007 0.000 0.717 121 K HN 0.313 nan 8.250 nan 0.000 0.442 122 D N 0.891 121.277 120.400 -0.023 0.000 2.117 122 D HA -0.134 4.507 4.640 0.001 0.000 0.197 122 D C 2.040 178.295 176.300 -0.075 0.000 0.987 122 D CA 1.086 55.070 54.000 -0.027 0.000 0.829 122 D CB -0.129 40.662 40.800 -0.014 0.000 0.961 122 D HN 0.307 nan 8.370 nan 0.000 0.460 123 I N 0.626 121.096 120.570 -0.168 0.000 2.286 123 I HA -0.233 3.938 4.170 0.001 0.000 0.248 123 I C 2.395 178.411 176.117 -0.170 0.000 1.115 123 I CA 0.368 61.445 61.300 -0.371 0.000 1.392 123 I CB -0.134 37.614 38.000 -0.420 0.000 1.065 123 I HN 0.015 nan 8.210 nan 0.000 0.418 124 L N 1.248 122.425 121.223 -0.076 0.000 1.994 124 L HA -0.247 4.094 4.340 0.001 0.000 0.208 124 L C 2.505 179.385 176.870 0.017 0.000 1.071 124 L CA 2.018 56.849 54.840 -0.014 0.000 0.745 124 L CB -0.880 41.177 42.059 -0.004 0.000 0.892 124 L HN 0.274 nan 8.230 nan 0.000 0.431 125 E N -1.280 118.928 120.200 0.014 0.000 2.118 125 E HA -0.269 4.081 4.350 0.001 0.000 0.195 125 E C 2.204 178.844 176.600 0.067 0.000 0.992 125 E CA 1.434 57.857 56.400 0.037 0.000 0.804 125 E CB -0.188 29.529 29.700 0.029 0.000 0.741 125 E HN 0.596 nan 8.360 nan 0.000 0.458 126 S N -0.126 115.617 115.700 0.071 0.000 2.428 126 S HA -0.099 4.372 4.470 0.001 0.000 0.230 126 S C 1.667 176.382 174.600 0.191 0.000 1.014 126 S CA 0.809 59.090 58.200 0.136 0.000 0.957 126 S CB -0.127 63.192 63.200 0.198 0.000 0.784 126 S HN 0.255 nan 8.310 nan 0.000 0.499 127 E N 1.402 121.704 120.200 0.170 0.000 2.152 127 E HA -0.065 4.285 4.350 0.001 0.000 0.192 127 E C 1.999 178.705 176.600 0.177 0.000 0.983 127 E CA 0.962 57.493 56.400 0.219 0.000 0.818 127 E CB -0.383 29.420 29.700 0.171 0.000 0.758 127 E HN 0.736 nan 8.360 nan 0.000 0.467 128 E N 1.022 121.295 120.200 0.122 0.000 2.072 128 E HA -0.155 4.195 4.350 0.001 0.000 0.191 128 E C 2.025 178.698 176.600 0.122 0.000 0.985 128 E CA 0.760 57.219 56.400 0.098 0.000 0.801 128 E CB -0.028 29.713 29.700 0.068 0.000 0.750 128 E HN 0.315 nan 8.360 nan 0.000 0.452 129 E N -0.061 120.221 120.200 0.138 0.000 2.097 129 E HA -0.249 4.101 4.350 0.001 0.000 0.196 129 E C 2.058 178.803 176.600 0.242 0.000 1.000 129 E CA 1.186 57.682 56.400 0.159 0.000 0.804 129 E CB -0.198 29.584 29.700 0.138 0.000 0.740 129 E HN 0.413 nan 8.360 nan 0.000 0.454 130 H N 0.097 119.250 119.070 0.139 0.000 2.462 130 H HA -0.010 4.547 4.556 0.001 0.000 0.292 130 H C 2.096 177.540 175.328 0.194 0.000 1.049 130 H CA 0.618 56.769 56.048 0.172 0.000 1.334 130 H CB 0.190 30.038 29.762 0.144 0.000 1.404 130 H HN 0.130 nan 8.280 nan 0.000 0.544 131 I N 0.693 121.297 120.570 0.057 0.000 2.394 131 I HA -0.222 3.948 4.170 0.001 0.000 0.251 131 I C 2.259 178.396 176.117 0.033 0.000 1.136 131 I CA 1.166 62.457 61.300 -0.015 0.000 1.425 131 I CB -0.199 37.808 38.000 0.012 0.000 1.079 131 I HN 0.293 nan 8.210 nan 0.000 0.425 132 D N 0.498 120.954 120.400 0.093 0.000 2.084 132 D HA -0.267 4.373 4.640 0.001 0.000 0.196 132 D C 2.095 178.454 176.300 0.100 0.000 0.985 132 D CA 1.414 55.465 54.000 0.085 0.000 0.826 132 D CB -0.250 40.614 40.800 0.106 0.000 0.978 132 D HN 0.324 nan 8.370 nan 0.000 0.456 133 Y N 0.680 121.019 120.300 0.065 0.000 2.040 133 Y HA -0.260 4.290 4.550 0.001 0.000 0.275 133 Y C 2.065 177.971 175.900 0.009 0.000 1.171 133 Y CA 1.554 59.690 58.100 0.059 0.000 1.123 133 Y CB -0.719 37.841 38.460 0.166 0.000 0.963 133 Y HN 0.010 nan 8.280 nan 0.000 0.493 134 L N 0.972 122.150 121.223 -0.074 0.000 1.990 134 L HA -0.248 4.092 4.340 0.001 0.000 0.213 134 L C 2.434 179.186 176.870 -0.196 0.000 1.072 134 L CA 2.185 56.916 54.840 -0.183 0.000 0.755 134 L CB -1.427 40.572 42.059 -0.100 0.000 0.889 134 L HN 0.396 nan 8.230 nan 0.000 0.432 135 E N -1.464 118.665 120.200 -0.119 0.000 2.051 135 E HA -0.205 4.146 4.350 0.001 0.000 0.192 135 E C 1.954 178.476 176.600 -0.130 0.000 0.991 135 E CA 1.744 58.083 56.400 -0.102 0.000 0.799 135 E CB -0.180 29.487 29.700 -0.054 0.000 0.748 135 E HN 0.500 nan 8.360 nan 0.000 0.449 136 T N 1.558 116.033 114.554 -0.131 0.000 2.665 136 T HA -0.192 4.159 4.350 0.001 0.000 0.268 136 T C 1.810 176.397 174.700 -0.187 0.000 1.035 136 T CA 1.260 63.285 62.100 -0.126 0.000 1.151 136 T CB -0.171 68.645 68.868 -0.087 0.000 0.862 136 T HN 0.100 nan 8.240 nan 0.000 0.438 137 Q N 0.425 120.031 119.800 -0.323 0.000 2.084 137 Q HA 0.029 4.369 4.340 0.001 0.000 0.202 137 Q C 2.418 178.149 176.000 -0.448 0.000 0.978 137 Q CA 0.889 56.468 55.803 -0.375 0.000 0.844 137 Q CB -0.785 27.644 28.738 -0.516 0.000 0.898 137 Q HN 0.357 nan 8.270 nan 0.000 0.426 138 L N 0.297 121.323 121.223 -0.329 0.000 2.046 138 L HA -0.077 4.263 4.340 0.001 0.000 0.208 138 L C 2.340 179.080 176.870 -0.217 0.000 1.077 138 L CA 2.132 56.811 54.840 -0.268 0.000 0.747 138 L CB -1.608 40.348 42.059 -0.172 0.000 0.896 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 G N -1.369 107.333 108.800 -0.164 0.000 2.432 139 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 139 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 139 G C 1.750 176.586 174.900 -0.106 0.000 1.135 139 G CA 0.471 45.504 45.100 -0.112 0.000 0.767 139 G HN 0.348 nan 8.290 nan 0.000 0.550 140 L N -0.010 121.137 121.223 -0.127 0.000 2.291 140 L HA 0.159 4.499 4.340 0.001 0.000 0.214 140 L C 2.643 179.470 176.870 -0.073 0.000 1.120 140 L CA 0.262 55.072 54.840 -0.049 0.000 0.799 140 L CB -0.080 42.017 42.059 0.064 0.000 0.925 140 L HN 0.225 nan 8.230 nan 0.000 0.446 141 I N -1.074 119.346 120.570 -0.249 0.000 2.406 141 I HA -0.215 3.955 4.170 0.001 0.000 0.249 141 I C 2.406 178.457 176.117 -0.111 0.000 1.122 141 I CA 0.613 61.766 61.300 -0.245 0.000 1.431 141 I CB -0.114 37.646 38.000 -0.400 0.000 1.087 141 I HN 0.309 nan 8.210 nan 0.000 0.424 142 Q N 1.049 120.786 119.800 -0.105 0.000 2.119 142 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 142 Q C 2.096 178.073 176.000 -0.038 0.000 0.972 142 Q CA 1.413 57.178 55.803 -0.064 0.000 0.847 142 Q CB -0.251 28.451 28.738 -0.061 0.000 0.903 142 Q HN 0.524 nan 8.270 nan 0.000 0.433 143 K N 0.277 120.658 120.400 -0.031 0.000 2.062 143 K HA -0.043 4.277 4.320 0.001 0.000 0.205 143 K C 1.986 178.589 176.600 0.005 0.000 1.051 143 K CA 1.471 57.752 56.287 -0.010 0.000 0.941 143 K CB 0.107 32.604 32.500 -0.004 0.000 0.719 143 K HN 0.198 nan 8.250 nan 0.000 0.440 144 V N -2.279 117.649 119.914 0.023 0.000 3.578 144 V HA 0.368 4.488 4.120 0.001 0.000 0.290 144 V C 0.315 176.432 176.094 0.038 0.000 1.376 144 V CA 0.156 62.480 62.300 0.039 0.000 1.083 144 V CB -0.359 31.506 31.823 0.070 0.000 0.911 144 V HN 0.360 nan 8.190 nan 0.000 0.433 145 G N 0.372 109.185 108.800 0.021 0.000 2.721 145 G HA2 -0.132 3.828 3.960 0.001 0.000 0.686 145 G HA3 -0.132 3.828 3.960 0.001 0.000 0.686 145 G C -0.320 174.603 174.900 0.038 0.000 1.236 145 G CA -0.080 45.029 45.100 0.015 0.000 0.786 145 G HN 0.763 nan 8.290 nan 0.000 0.616 146 L N 0.996 122.228 121.223 0.014 0.000 1.989 146 L HA -0.014 4.326 4.340 0.001 0.000 0.211 146 L C 2.642 179.556 176.870 0.074 0.000 1.071 146 L CA 3.164 58.022 54.840 0.030 0.000 0.749 146 L CB -0.779 41.277 42.059 -0.005 0.000 0.890 146 L HN 0.836 nan 8.230 nan 0.000 0.431 147 E N -0.752 119.471 120.200 0.038 0.000 2.110 147 E HA -0.222 4.129 4.350 0.001 0.000 0.193 147 E C 1.906 178.530 176.600 0.040 0.000 0.988 147 E CA 1.215 57.633 56.400 0.030 0.000 0.804 147 E CB -0.246 29.458 29.700 0.008 0.000 0.745 147 E HN 0.548 nan 8.360 nan 0.000 0.458 148 N N 0.415 119.144 118.700 0.049 0.000 2.106 148 N HA -0.157 4.583 4.740 0.001 0.000 0.188 148 N C 1.620 177.172 175.510 0.069 0.000 1.029 148 N CA 0.876 53.951 53.050 0.042 0.000 0.848 148 N CB -0.497 38.014 38.487 0.041 0.000 1.007 148 N HN 0.246 nan 8.380 nan 0.000 0.423 149 Y N 1.746 122.048 120.300 0.004 0.000 2.097 149 Y HA -0.133 4.417 4.550 0.001 0.000 0.282 149 Y C 2.173 178.124 175.900 0.086 0.000 1.152 149 Y CA 1.501 59.623 58.100 0.037 0.000 1.136 149 Y CB -0.425 38.021 38.460 -0.023 0.000 0.975 149 Y HN -0.016 nan 8.280 nan 0.000 0.498 150 L N 0.288 121.606 121.223 0.158 0.000 2.012 150 L HA -0.298 4.043 4.340 0.001 0.000 0.210 150 L C 2.715 179.570 176.870 -0.024 0.000 1.073 150 L CA 2.009 56.883 54.840 0.057 0.000 0.748 150 L CB -0.876 41.230 42.059 0.079 0.000 0.891 150 L HN 0.391 nan 8.230 nan 0.000 0.431 151 Q N -0.084 119.697 119.800 -0.031 0.000 2.077 151 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 151 Q C 2.077 177.984 176.000 -0.154 0.000 0.989 151 Q CA 2.200 57.953 55.803 -0.083 0.000 0.853 151 Q CB -0.067 28.637 28.738 -0.057 0.000 0.907 151 Q HN 0.328 nan 8.270 nan 0.000 0.418 152 S N -0.660 114.941 115.700 -0.164 0.000 2.603 152 S HA -0.064 4.407 4.470 0.001 0.000 0.229 152 S C -0.083 174.209 174.600 -0.514 0.000 0.972 152 S CA 0.431 58.453 58.200 -0.297 0.000 0.935 152 S CB -0.111 62.900 63.200 -0.316 0.000 0.769 152 S HN 0.453 nan 8.310 nan 0.000 0.536 153 H N -0.832 118.042 119.070 -0.325 0.000 2.567 153 H HA 0.396 4.953 4.556 0.001 0.000 0.267 153 H C 1.302 176.504 175.328 -0.209 0.000 1.148 153 H CA -0.147 55.725 56.048 -0.293 0.000 1.031 153 H CB 0.112 29.631 29.762 -0.405 0.000 1.691 153 H HN 0.269 nan 8.280 nan 0.000 0.588 154 M N -0.655 118.824 119.600 -0.201 0.000 2.098 154 M HA 0.012 4.492 4.480 0.001 0.000 0.262 154 M C 0.226 176.437 176.300 -0.149 0.000 1.072 154 M CA 1.461 56.618 55.300 -0.239 0.000 1.133 154 M CB 0.037 32.337 32.600 -0.500 0.000 1.344 154 M HN 0.374 nan 8.290 nan 0.000 0.414 155 H N -0.416 118.635 119.070 -0.032 0.000 2.496 155 H HA 0.297 4.853 4.556 0.001 0.000 0.342 155 H C -0.570 174.733 175.328 -0.041 0.000 1.170 155 H CA -0.946 55.085 56.048 -0.029 0.000 1.274 155 H CB 1.174 30.915 29.762 -0.036 0.000 1.538 155 H HN 0.118 nan 8.280 nan 0.000 0.542 156 E N 0.000 120.265 120.200 0.108 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.429 56.400 0.049 0.000 0.976 156 E CB 0.000 29.728 29.700 0.047 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440