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 2aw7_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.001 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 R N 1.771 122.271 120.500 0.001 0.000 0.815 3 R HA 0.253 4.593 4.340 -0.000 0.000 0.063 3 R C -0.076 176.224 176.300 0.001 0.000 0.638 3 R CA 0.260 56.360 56.100 0.001 0.000 2.117 3 R CB -0.287 30.013 30.300 0.001 0.000 0.568 3 R HN 0.496 nan 8.270 nan 0.000 0.775 4 R N 1.299 121.799 120.500 0.001 0.000 2.488 4 R HA 0.022 4.362 4.340 -0.000 0.000 0.317 4 R C -0.192 176.108 176.300 0.001 0.000 0.941 4 R CA -0.104 55.996 56.100 0.001 0.000 1.076 4 R CB -0.043 30.258 30.300 0.000 0.000 0.917 4 R HN 0.117 nan 8.270 nan 0.000 0.407 5 V N 5.772 125.687 119.914 0.001 0.000 2.872 5 V HA 0.049 4.169 4.120 -0.000 0.000 0.307 5 V C 0.940 177.034 176.094 0.000 0.000 1.072 5 V CA 0.406 62.706 62.300 0.001 0.000 1.148 5 V CB 0.455 32.279 31.823 0.001 0.000 0.954 5 V HN 0.568 nan 8.190 nan 0.000 0.490 6 I N 1.852 122.422 120.570 0.000 0.000 2.797 6 I HA 0.713 4.883 4.170 -0.000 0.000 0.307 6 I C 0.830 176.947 176.117 -0.001 0.000 1.033 6 I CA -0.312 60.988 61.300 -0.000 0.000 1.071 6 I CB 2.013 40.012 38.000 -0.001 0.000 1.255 6 I HN 0.744 nan 8.210 nan 0.000 0.445 7 G N 1.703 110.502 108.800 -0.001 0.000 3.008 7 G HA2 0.424 4.384 3.960 -0.000 0.000 0.181 7 G HA3 0.424 4.384 3.960 -0.000 0.000 0.181 7 G C -0.886 174.013 174.900 -0.002 0.000 1.309 7 G CA -0.200 44.900 45.100 -0.001 0.000 1.009 7 G HN 0.518 nan 8.290 nan 0.000 0.584 8 Q N -0.330 119.468 119.800 -0.002 0.000 2.312 8 Q HA 0.448 4.788 4.340 -0.000 0.000 0.236 8 Q C 0.006 176.005 176.000 -0.002 0.000 0.965 8 Q CA -0.234 55.567 55.803 -0.003 0.000 0.894 8 Q CB 0.665 29.401 28.738 -0.003 0.000 1.225 8 Q HN 0.534 nan 8.270 nan 0.000 0.478 9 R N 1.634 122.132 120.500 -0.002 0.000 2.402 9 R HA 0.456 4.796 4.340 -0.000 0.000 0.290 9 R C -0.806 175.494 176.300 -0.000 0.000 1.321 9 R CA -0.901 55.198 56.100 -0.001 0.000 1.283 9 R CB 0.485 30.784 30.300 -0.002 0.000 1.111 9 R HN 0.343 nan 8.270 nan 0.000 0.578 10 K N 2.001 122.402 120.400 0.001 0.000 2.586 10 K HA -0.054 4.266 4.320 -0.000 0.000 0.280 10 K C -0.176 176.426 176.600 0.005 0.000 0.972 10 K CA 0.784 57.072 56.287 0.003 0.000 1.040 10 K CB 0.244 32.746 32.500 0.004 0.000 0.870 10 K HN 0.438 nan 8.250 nan 0.000 0.497 11 I N 1.939 122.513 120.570 0.006 0.000 2.863 11 I HA 0.213 4.383 4.170 -0.000 0.000 0.311 11 I C -0.227 175.899 176.117 0.014 0.000 1.026 11 I CA -0.947 60.358 61.300 0.009 0.000 1.077 11 I CB 0.759 38.765 38.000 0.009 0.000 1.262 11 I HN 0.348 nan 8.210 nan 0.000 0.461 12 L N 5.977 127.211 121.223 0.018 0.000 2.499 12 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 12 L C -1.816 175.073 176.870 0.032 0.000 1.195 12 L CA -0.939 53.916 54.840 0.025 0.000 0.882 12 L CB 0.039 42.116 42.059 0.029 0.000 1.133 12 L HN 0.479 nan 8.230 nan 0.000 0.483 13 P HA -0.064 nan 4.420 nan 0.000 0.272 13 P C -0.545 176.795 177.300 0.065 0.000 1.243 13 P CA -0.375 62.749 63.100 0.040 0.000 0.803 13 P CB 0.429 32.151 31.700 0.037 0.000 0.974 14 D N 1.193 121.642 120.400 0.081 0.000 2.401 14 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 14 D C -1.424 174.991 176.300 0.191 0.000 1.192 14 D CA -1.450 52.636 54.000 0.144 0.000 0.885 14 D CB 0.294 41.191 40.800 0.162 0.000 1.147 14 D HN 0.178 nan 8.370 nan 0.000 0.478 15 P HA 0.026 nan 4.420 nan 0.000 0.269 15 P C 0.333 177.720 177.300 0.144 0.000 1.601 15 P CA 0.225 63.431 63.100 0.177 0.000 0.831 15 P CB 0.384 32.196 31.700 0.186 0.000 1.688 16 K N -1.684 118.838 120.400 0.204 0.000 1.602 16 K HA 0.093 4.413 4.320 -0.000 0.000 0.104 16 K C 0.356 176.934 176.600 -0.038 0.000 2.223 16 K CA 0.336 56.662 56.287 0.064 0.000 1.027 16 K CB -0.292 32.218 32.500 0.018 0.000 2.408 16 K HN -0.021 nan 8.250 nan 0.000 0.369 17 F N 0.741 120.725 119.950 0.055 0.000 2.784 17 F HA 0.353 4.880 4.527 -0.000 0.000 0.323 17 F C 0.929 176.728 175.800 -0.001 0.000 1.085 17 F CA 0.354 58.366 58.000 0.020 0.000 1.196 17 F CB 0.922 39.929 39.000 0.011 0.000 1.053 17 F HN 0.127 nan 8.300 nan 0.000 0.578 18 G N 2.292 111.201 108.800 0.182 0.000 2.381 18 G HA2 0.000 3.960 3.960 -0.000 0.000 0.281 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.281 18 G C -0.142 174.800 174.900 0.071 0.000 0.984 18 G CA 0.510 45.667 45.100 0.094 0.000 1.339 18 G HN 0.776 nan 8.290 nan 0.000 0.485 19 S N -0.577 115.155 115.700 0.054 0.000 2.563 19 S HA 0.537 5.007 4.470 -0.000 0.000 0.279 19 S C 0.520 175.112 174.600 -0.014 0.000 1.155 19 S CA 0.090 58.294 58.200 0.008 0.000 0.928 19 S CB 1.485 64.673 63.200 -0.019 0.000 1.107 19 S HN 0.373 nan 8.310 nan 0.000 0.462 20 E N 2.226 122.419 120.200 -0.013 0.000 2.268 20 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 20 E C 1.468 178.051 176.600 -0.029 0.000 0.995 20 E CA 1.258 57.651 56.400 -0.011 0.000 0.836 20 E CB -0.566 29.131 29.700 -0.005 0.000 0.763 20 E HN 0.688 nan 8.360 nan 0.000 0.491 21 L N 0.298 121.487 121.223 -0.058 0.000 1.951 21 L HA -0.273 4.067 4.340 -0.000 0.000 0.222 21 L C 2.357 179.147 176.870 -0.132 0.000 1.078 21 L CA 1.324 56.108 54.840 -0.094 0.000 0.778 21 L CB -0.758 41.210 42.059 -0.151 0.000 0.893 21 L HN 0.127 nan 8.230 nan 0.000 0.436 22 L N -0.314 120.752 121.223 -0.261 0.000 2.217 22 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 22 L C 2.767 179.618 176.870 -0.031 0.000 1.107 22 L CA 1.280 55.940 54.840 -0.300 0.000 0.783 22 L CB -0.846 40.899 42.059 -0.523 0.000 0.919 22 L HN 0.239 nan 8.230 nan 0.000 0.442 23 A N 0.292 123.097 122.820 -0.026 0.000 1.870 23 A HA -0.389 3.931 4.320 -0.000 0.000 0.219 23 A C 2.391 179.999 177.584 0.041 0.000 1.224 23 A CA 2.614 54.660 52.037 0.016 0.000 0.650 23 A CB -0.771 18.236 19.000 0.012 0.000 0.836 23 A HN 0.405 nan 8.150 nan 0.000 0.454 24 K N -1.688 118.741 120.400 0.048 0.000 2.020 24 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 24 K C 1.860 178.508 176.600 0.079 0.000 1.050 24 K CA 2.053 58.369 56.287 0.049 0.000 0.929 24 K CB -0.440 32.088 32.500 0.047 0.000 0.714 24 K HN 0.392 nan 8.250 nan 0.000 0.443 25 F N 1.553 121.507 119.950 0.006 0.000 2.115 25 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 25 F C 2.017 177.817 175.800 0.000 0.000 1.092 25 F CA 1.978 60.005 58.000 0.045 0.000 1.245 25 F CB -0.502 38.614 39.000 0.192 0.000 0.995 25 F HN 0.031 nan 8.300 nan 0.000 0.481 26 V N -0.459 119.488 119.914 0.055 0.000 2.490 26 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 26 V C 1.998 178.031 176.094 -0.102 0.000 1.061 26 V CA 2.313 64.579 62.300 -0.057 0.000 1.064 26 V CB -0.876 30.944 31.823 -0.006 0.000 0.670 26 V HN 0.408 nan 8.190 nan 0.000 0.461 27 N N 0.855 119.513 118.700 -0.070 0.000 2.270 27 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 27 N C 1.796 177.242 175.510 -0.106 0.000 1.016 27 N CA 1.802 54.813 53.050 -0.066 0.000 0.870 27 N CB -0.226 38.240 38.487 -0.035 0.000 0.979 27 N HN 0.464 nan 8.380 nan 0.000 0.431 28 I N 1.266 121.740 120.570 -0.159 0.000 2.202 28 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 28 I C 2.094 178.077 176.117 -0.224 0.000 1.091 28 I CA 0.801 61.989 61.300 -0.188 0.000 1.368 28 I CB -1.268 36.592 38.000 -0.234 0.000 1.058 28 I HN 0.067 nan 8.210 nan 0.000 0.410 29 L N -0.295 120.725 121.223 -0.339 0.000 2.610 29 L HA 0.014 4.354 4.340 -0.000 0.000 0.232 29 L C 1.339 178.114 176.870 -0.157 0.000 1.149 29 L CA -0.052 54.618 54.840 -0.282 0.000 0.872 29 L CB -0.110 41.711 42.059 -0.397 0.000 0.992 29 L HN 0.248 nan 8.230 nan 0.000 0.447 30 M N -0.637 118.887 119.600 -0.127 0.000 2.114 30 M HA 0.349 4.829 4.480 -0.000 0.000 0.293 30 M C -0.772 175.494 176.300 -0.056 0.000 1.201 30 M CA 0.229 55.486 55.300 -0.073 0.000 1.107 30 M CB 1.454 34.021 32.600 -0.056 0.000 1.405 30 M HN -0.169 nan 8.290 nan 0.000 0.486 31 V N 1.366 121.259 119.914 -0.036 0.000 3.036 31 V HA 0.166 4.286 4.120 -0.000 0.000 0.280 31 V C -1.280 174.804 176.094 -0.016 0.000 1.497 31 V CA -0.360 61.923 62.300 -0.027 0.000 0.982 31 V CB 2.071 33.878 31.823 -0.027 0.000 1.171 31 V HN 1.052 nan 8.190 nan 0.000 0.444 32 D N 3.711 124.103 120.400 -0.013 0.000 3.018 32 D HA -0.206 4.434 4.640 -0.000 0.000 0.224 32 D C 0.918 177.214 176.300 -0.006 0.000 1.185 32 D CA 1.749 55.744 54.000 -0.008 0.000 0.858 32 D CB -1.124 39.672 40.800 -0.006 0.000 1.112 32 D HN 2.084 nan 8.370 nan 0.000 0.415 33 G N 0.480 109.275 108.800 -0.008 0.000 2.303 33 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 33 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 33 G C -0.107 174.792 174.900 -0.002 0.000 1.106 33 G CA 0.285 45.382 45.100 -0.005 0.000 0.900 33 G HN 0.400 nan 8.290 nan 0.000 0.495 34 K N -0.064 120.334 120.400 -0.004 0.000 2.478 34 K HA 0.318 4.638 4.320 -0.000 0.000 0.236 34 K C 1.124 177.727 176.600 0.005 0.000 1.021 34 K CA -0.633 55.656 56.287 0.002 0.000 1.010 34 K CB 1.123 33.623 32.500 0.001 0.000 1.331 34 K HN 0.203 nan 8.250 nan 0.000 0.470 35 K N 0.976 121.383 120.400 0.012 0.000 2.365 35 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 35 K C 1.773 178.396 176.600 0.039 0.000 1.042 35 K CA 1.063 57.362 56.287 0.021 0.000 0.987 35 K CB 0.362 32.877 32.500 0.024 0.000 0.779 35 K HN 0.487 nan 8.250 nan 0.000 0.484 36 S N -0.588 115.134 115.700 0.038 0.000 2.325 36 S HA -0.098 4.372 4.470 -0.000 0.000 0.214 36 S C 1.955 176.590 174.600 0.058 0.000 1.031 36 S CA 1.481 59.712 58.200 0.052 0.000 0.972 36 S CB -0.701 62.523 63.200 0.040 0.000 0.908 36 S HN 0.146 nan 8.310 nan 0.000 0.453 37 T N 2.857 117.435 114.554 0.039 0.000 2.737 37 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 37 T C 2.120 176.841 174.700 0.034 0.000 1.040 37 T CA 1.553 63.674 62.100 0.036 0.000 1.142 37 T CB -0.983 67.897 68.868 0.019 0.000 0.861 37 T HN 0.644 nan 8.240 nan 0.000 0.456 38 A N 1.357 124.188 122.820 0.020 0.000 1.908 38 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 38 A C 2.191 179.788 177.584 0.022 0.000 1.181 38 A CA 2.204 54.238 52.037 -0.005 0.000 0.627 38 A CB -0.676 18.311 19.000 -0.022 0.000 0.818 38 A HN 0.681 nan 8.150 nan 0.000 0.445 39 E N 0.009 120.260 120.200 0.085 0.000 2.047 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 39 E C 1.946 178.706 176.600 0.267 0.000 0.987 39 E CA 1.510 58.032 56.400 0.203 0.000 0.799 39 E CB -0.240 29.636 29.700 0.292 0.000 0.752 39 E HN 0.482 nan 8.360 nan 0.000 0.449 40 S N 0.104 115.911 115.700 0.178 0.000 2.440 40 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 40 S C 1.778 176.456 174.600 0.130 0.000 1.010 40 S CA 1.171 59.463 58.200 0.153 0.000 0.972 40 S CB -0.210 63.046 63.200 0.094 0.000 0.774 40 S HN 0.332 nan 8.310 nan 0.000 0.501 41 I N 0.084 120.710 120.570 0.093 0.000 2.512 41 I HA -0.025 4.145 4.170 -0.000 0.000 0.247 41 I C 2.110 178.277 176.117 0.082 0.000 1.094 41 I CA 0.399 61.740 61.300 0.069 0.000 1.427 41 I CB -0.540 37.475 38.000 0.025 0.000 1.149 41 I HN 0.081 nan 8.210 nan 0.000 0.438 42 V N 0.918 120.861 119.914 0.048 0.000 2.252 42 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 42 V C 2.366 178.461 176.094 0.000 0.000 1.056 42 V CA 2.204 64.541 62.300 0.062 0.000 1.022 42 V CB -0.885 30.915 31.823 -0.038 0.000 0.641 42 V HN 0.278 nan 8.190 nan 0.000 0.445 43 Y N 0.322 120.698 120.300 0.126 0.000 2.109 43 Y HA -0.197 4.353 4.550 -0.000 0.000 0.285 43 Y C 2.984 178.943 175.900 0.099 0.000 1.131 43 Y CA 1.596 59.762 58.100 0.109 0.000 1.121 43 Y CB -1.260 37.271 38.460 0.119 0.000 0.987 43 Y HN 0.187 nan 8.280 nan 0.000 0.495 44 S N -0.063 115.789 115.700 0.253 0.000 2.404 44 S HA -0.369 4.101 4.470 -0.000 0.000 0.230 44 S C 2.378 177.054 174.600 0.127 0.000 1.046 44 S CA 2.119 60.415 58.200 0.160 0.000 1.135 44 S CB -0.935 62.337 63.200 0.120 0.000 1.056 44 S HN 0.505 nan 8.310 nan 0.000 0.426 45 A N 1.125 124.011 122.820 0.109 0.000 1.892 45 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 45 A C 2.355 179.991 177.584 0.087 0.000 1.188 45 A CA 1.911 54.000 52.037 0.086 0.000 0.631 45 A CB -1.100 17.950 19.000 0.082 0.000 0.822 45 A HN 0.612 nan 8.150 nan 0.000 0.447 46 L N -0.831 120.455 121.223 0.105 0.000 2.127 46 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 46 L C 2.643 179.584 176.870 0.119 0.000 1.089 46 L CA 2.094 56.994 54.840 0.099 0.000 0.757 46 L CB -0.198 41.917 42.059 0.093 0.000 0.899 46 L HN 0.677 nan 8.230 nan 0.000 0.434 47 E N -0.866 119.419 120.200 0.142 0.000 2.051 47 E HA -0.198 4.151 4.350 -0.000 0.000 0.189 47 E C 1.790 178.443 176.600 0.088 0.000 0.979 47 E CA 1.459 57.935 56.400 0.128 0.000 0.803 47 E CB 0.033 29.813 29.700 0.133 0.000 0.761 47 E HN 0.524 nan 8.360 nan 0.000 0.451 48 T N -0.975 113.625 114.554 0.078 0.000 3.228 48 T HA -0.061 4.288 4.350 -0.000 0.000 0.261 48 T C 1.464 176.192 174.700 0.048 0.000 1.171 48 T CA 0.634 62.768 62.100 0.057 0.000 1.056 48 T CB 0.133 69.032 68.868 0.051 0.000 0.938 48 T HN 0.233 nan 8.240 nan 0.000 0.539 49 L N -1.228 120.026 121.223 0.053 0.000 3.017 49 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 49 L C 2.232 179.129 176.870 0.045 0.000 1.128 49 L CA 0.295 55.159 54.840 0.040 0.000 0.984 49 L CB -0.129 41.948 42.059 0.031 0.000 1.464 49 L HN 0.153 nan 8.230 nan 0.000 0.556 50 A N -0.130 122.729 122.820 0.064 0.000 2.259 50 A HA -0.118 4.202 4.320 -0.000 0.000 0.212 50 A C 1.762 179.380 177.584 0.058 0.000 1.178 50 A CA 1.388 53.469 52.037 0.073 0.000 0.734 50 A CB -0.338 18.727 19.000 0.107 0.000 0.774 50 A HN 0.696 nan 8.150 nan 0.000 0.481 51 Q N -1.194 118.634 119.800 0.046 0.000 2.387 51 Q HA 0.080 4.420 4.340 -0.000 0.000 0.212 51 Q C 1.980 177.997 176.000 0.028 0.000 0.925 51 Q CA 0.143 55.968 55.803 0.036 0.000 0.901 51 Q CB -0.019 28.739 28.738 0.033 0.000 1.020 51 Q HN 0.591 nan 8.270 nan 0.000 0.545 52 R N 0.567 121.082 120.500 0.026 0.000 2.154 52 R HA -0.071 4.269 4.340 -0.000 0.000 0.248 52 R C 1.051 177.361 176.300 0.017 0.000 1.155 52 R CA 0.885 56.996 56.100 0.018 0.000 0.979 52 R CB -0.243 30.066 30.300 0.015 0.000 0.869 52 R HN -0.010 nan 8.270 nan 0.000 0.452 53 S N -1.253 114.459 115.700 0.021 0.000 2.621 53 S HA 0.544 5.014 4.470 -0.000 0.000 0.302 53 S C -0.061 174.553 174.600 0.023 0.000 1.093 53 S CA -0.689 57.523 58.200 0.020 0.000 1.017 53 S CB 2.031 65.243 63.200 0.020 0.000 1.077 53 S HN 0.283 nan 8.310 nan 0.000 0.517 54 G N 2.097 110.909 108.800 0.020 0.000 4.928 54 G HA2 0.498 4.458 3.960 -0.000 0.000 0.321 54 G HA3 0.498 4.458 3.960 -0.000 0.000 0.321 54 G C -0.182 174.731 174.900 0.022 0.000 1.455 54 G CA -0.321 44.792 45.100 0.021 0.000 1.081 54 G HN 0.587 nan 8.290 nan 0.000 0.569 55 K N -0.011 120.405 120.400 0.027 0.000 1.801 55 K HA 0.487 4.807 4.320 -0.000 0.000 0.309 55 K C 0.887 177.509 176.600 0.037 0.000 0.932 55 K CA 0.142 56.446 56.287 0.028 0.000 0.487 55 K CB -0.033 32.481 32.500 0.024 0.000 3.409 55 K HN 0.177 nan 8.250 nan 0.000 1.215 56 S N 0.679 116.403 115.700 0.041 0.000 2.542 56 S HA -0.081 4.389 4.470 -0.000 0.000 0.287 56 S C 1.040 175.686 174.600 0.078 0.000 1.315 56 S CA 0.980 59.213 58.200 0.055 0.000 1.037 56 S CB 0.511 63.743 63.200 0.053 0.000 0.822 56 S HN 0.469 nan 8.310 nan 0.000 0.513 57 E N 2.361 122.626 120.200 0.109 0.000 2.016 57 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 57 E C 1.355 178.084 176.600 0.215 0.000 0.985 57 E CA 2.001 58.502 56.400 0.168 0.000 0.802 57 E CB -0.383 29.438 29.700 0.201 0.000 0.762 57 E HN 0.773 nan 8.360 nan 0.000 0.448 58 L N -0.783 120.563 121.223 0.204 0.000 2.928 58 L HA 0.454 4.794 4.340 -0.000 0.000 0.236 58 L C 1.344 178.243 176.870 0.049 0.000 1.290 58 L CA 0.031 54.897 54.840 0.043 0.000 1.099 58 L CB 0.130 42.063 42.059 -0.209 0.000 1.437 58 L HN 0.007 nan 8.230 nan 0.000 0.493 59 E N 1.404 121.649 120.200 0.075 0.000 2.331 59 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 59 E C 2.202 178.841 176.600 0.066 0.000 1.008 59 E CA 1.070 57.508 56.400 0.063 0.000 0.843 59 E CB 0.175 29.905 29.700 0.050 0.000 0.761 59 E HN 0.811 nan 8.360 nan 0.000 0.507 60 A N 0.154 123.020 122.820 0.078 0.000 1.997 60 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 60 A C 1.383 178.949 177.584 -0.030 0.000 1.172 60 A CA 1.331 53.386 52.037 0.031 0.000 0.645 60 A CB -0.411 18.616 19.000 0.044 0.000 0.813 60 A HN 0.241 nan 8.150 nan 0.000 0.454 61 F N -1.441 118.404 119.950 -0.176 0.000 2.335 61 F HA 0.255 4.782 4.527 -0.000 0.000 0.249 61 F C 1.868 177.603 175.800 -0.108 0.000 1.162 61 F CA 0.440 58.327 58.000 -0.187 0.000 1.015 61 F CB -1.227 37.628 39.000 -0.242 0.000 1.054 61 F HN 0.240 nan 8.300 nan 0.000 0.587 62 E N 0.258 120.556 120.200 0.164 0.000 3.083 62 E HA -0.360 3.990 4.350 -0.000 0.000 0.249 62 E C 1.642 178.263 176.600 0.036 0.000 0.926 62 E CA 2.902 59.345 56.400 0.072 0.000 1.459 62 E CB -1.574 28.156 29.700 0.050 0.000 1.494 62 E HN 0.168 nan 8.360 nan 0.000 0.424 63 V N 0.834 120.761 119.914 0.021 0.000 2.214 63 V HA -0.336 3.784 4.120 -0.000 0.000 0.244 63 V C 2.309 178.395 176.094 -0.012 0.000 1.045 63 V CA 2.536 64.839 62.300 0.005 0.000 0.993 63 V CB -1.226 30.599 31.823 0.003 0.000 0.633 63 V HN 0.623 nan 8.190 nan 0.000 0.449 64 A N -0.200 122.601 122.820 -0.031 0.000 1.927 64 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 64 A C 2.230 179.770 177.584 -0.074 0.000 1.185 64 A CA 2.585 54.586 52.037 -0.060 0.000 0.639 64 A CB -0.761 18.181 19.000 -0.097 0.000 0.820 64 A HN 0.519 nan 8.150 nan 0.000 0.451 65 L N -0.142 121.026 121.223 -0.091 0.000 1.970 65 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 65 L C 1.994 178.857 176.870 -0.011 0.000 1.071 65 L CA 2.503 57.294 54.840 -0.082 0.000 0.751 65 L CB -0.529 41.513 42.059 -0.028 0.000 0.889 65 L HN 0.479 nan 8.230 nan 0.000 0.432 66 E N -0.213 119.991 120.200 0.007 0.000 2.533 66 E HA -0.136 4.214 4.350 -0.000 0.000 0.203 66 E C 1.328 177.938 176.600 0.016 0.000 1.101 66 E CA 0.213 56.624 56.400 0.019 0.000 0.894 66 E CB -0.210 29.501 29.700 0.019 0.000 0.843 66 E HN 0.519 nan 8.360 nan 0.000 0.552 67 N N -0.414 118.291 118.700 0.008 0.000 2.436 67 N HA -0.046 4.694 4.740 -0.000 0.000 0.178 67 N C 1.090 176.617 175.510 0.028 0.000 1.026 67 N CA 0.828 53.880 53.050 0.004 0.000 0.880 67 N CB 0.694 39.174 38.487 -0.011 0.000 1.061 67 N HN 0.088 nan 8.380 nan 0.000 0.434 68 V N 0.107 120.056 119.914 0.058 0.000 3.219 68 V HA 0.363 4.483 4.120 -0.000 0.000 0.377 68 V C 0.286 176.514 176.094 0.225 0.000 1.275 68 V CA -0.137 62.250 62.300 0.144 0.000 1.366 68 V CB -1.012 30.915 31.823 0.172 0.000 1.282 68 V HN 0.021 nan 8.190 nan 0.000 0.487 69 R N 3.091 123.685 120.500 0.157 0.000 2.246 69 R HA 0.450 4.790 4.340 -0.000 0.000 0.332 69 R C -2.595 173.841 176.300 0.226 0.000 0.974 69 R CA -1.739 54.456 56.100 0.159 0.000 0.837 69 R CB 1.945 32.296 30.300 0.086 0.000 1.145 69 R HN 0.355 nan 8.270 nan 0.000 0.467 70 P HA 0.039 nan 4.420 nan 0.000 0.277 70 P C 0.298 177.749 177.300 0.251 0.000 1.240 70 P CA -0.150 63.219 63.100 0.448 0.000 0.798 70 P CB 1.559 33.527 31.700 0.447 0.000 0.979 71 T N -1.515 113.184 114.554 0.241 0.000 3.001 71 T HA 0.258 4.608 4.350 -0.000 0.000 0.251 71 T C 0.426 175.102 174.700 -0.040 0.000 1.040 71 T CA 0.105 62.271 62.100 0.110 0.000 0.985 71 T CB -0.376 68.600 68.868 0.180 0.000 1.011 71 T HN 0.373 nan 8.240 nan 0.000 0.509 72 V N -0.228 119.561 119.914 -0.209 0.000 2.891 72 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 72 V C -0.905 175.065 176.094 -0.207 0.000 1.171 72 V CA -1.168 61.004 62.300 -0.214 0.000 0.943 72 V CB 1.832 33.505 31.823 -0.251 0.000 1.037 72 V HN 0.590 nan 8.190 nan 0.000 0.427 73 E N 3.911 124.054 120.200 -0.094 0.000 2.586 73 E HA 0.911 5.261 4.350 -0.000 0.000 0.232 73 E C -0.844 175.738 176.600 -0.031 0.000 0.854 73 E CA -0.889 55.489 56.400 -0.035 0.000 0.938 73 E CB 2.392 32.106 29.700 0.023 0.000 1.518 73 E HN 1.538 nan 8.360 nan 0.000 0.400 74 V N -2.470 117.449 119.914 0.008 0.000 2.888 74 V HA 0.705 4.825 4.120 -0.000 0.000 0.309 74 V C -1.144 174.974 176.094 0.039 0.000 1.114 74 V CA -1.016 61.297 62.300 0.022 0.000 0.940 74 V CB 1.838 33.678 31.823 0.028 0.000 1.021 74 V HN 0.586 nan 8.190 nan 0.000 0.426 75 K N 2.022 122.450 120.400 0.047 0.000 2.443 75 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 75 K C -0.094 176.542 176.600 0.061 0.000 0.933 75 K CA -0.268 56.047 56.287 0.046 0.000 0.792 75 K CB 2.319 34.839 32.500 0.033 0.000 1.185 75 K HN 0.985 nan 8.250 nan 0.000 0.425 76 S N 1.827 117.564 115.700 0.061 0.000 2.641 76 S HA 0.346 4.816 4.470 -0.000 0.000 0.251 76 S C 0.481 175.118 174.600 0.062 0.000 1.332 76 S CA -0.129 58.115 58.200 0.074 0.000 0.968 76 S CB 0.736 63.973 63.200 0.061 0.000 0.987 76 S HN 0.561 nan 8.310 nan 0.000 0.587 77 R N -0.496 120.048 120.500 0.075 0.000 3.278 77 R HA 0.549 4.889 4.340 -0.000 0.000 0.256 77 R C -1.269 175.072 176.300 0.068 0.000 1.230 77 R CA -0.716 55.418 56.100 0.057 0.000 1.006 77 R CB 0.779 31.104 30.300 0.040 0.000 1.440 77 R HN 0.383 nan 8.270 nan 0.000 0.449 78 R N 1.127 121.669 120.500 0.070 0.000 2.719 78 R HA 0.144 4.484 4.340 -0.000 0.000 0.175 78 R C -1.930 174.410 176.300 0.066 0.000 1.355 78 R CA -0.016 56.123 56.100 0.064 0.000 1.082 78 R CB 0.649 30.971 30.300 0.037 0.000 1.468 78 R HN 0.287 nan 8.270 nan 0.000 0.682 79 V N 1.117 121.106 119.914 0.125 0.000 2.222 79 V HA 0.345 4.465 4.120 -0.000 0.000 0.253 79 V C 1.332 177.484 176.094 0.098 0.000 1.210 79 V CA 0.539 62.901 62.300 0.104 0.000 1.079 79 V CB 0.803 32.696 31.823 0.117 0.000 1.265 79 V HN 0.726 nan 8.190 nan 0.000 0.494 80 G N 3.087 111.918 108.800 0.051 0.000 2.149 80 G HA2 0.088 4.048 3.960 -0.000 0.000 0.235 80 G HA3 0.088 4.048 3.960 -0.000 0.000 0.235 80 G C 0.746 175.658 174.900 0.021 0.000 1.018 80 G CA -0.129 44.990 45.100 0.033 0.000 0.728 80 G HN 2.085 nan 8.290 nan 0.000 0.508 81 G N -1.905 106.909 108.800 0.023 0.000 2.370 81 G HA2 0.208 4.168 3.960 -0.000 0.000 0.268 81 G HA3 0.208 4.168 3.960 -0.000 0.000 0.268 81 G C -0.003 174.893 174.900 -0.006 0.000 1.122 81 G CA 0.562 45.668 45.100 0.010 0.000 0.963 81 G HN 1.722 nan 8.290 nan 0.000 0.500 82 S N -0.960 114.742 115.700 0.004 0.000 2.547 82 S HA 0.691 5.161 4.470 -0.000 0.000 0.281 82 S C 1.383 175.977 174.600 -0.010 0.000 1.118 82 S CA 0.020 58.185 58.200 -0.058 0.000 0.947 82 S CB 1.892 64.987 63.200 -0.175 0.000 1.053 82 S HN 1.065 nan 8.310 nan 0.000 0.482 83 T N -0.062 114.472 114.554 -0.033 0.000 2.580 83 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 83 T C 0.561 175.328 174.700 0.112 0.000 1.063 83 T CA 1.148 63.268 62.100 0.032 0.000 1.170 83 T CB -1.063 67.823 68.868 0.030 0.000 0.863 83 T HN 0.737 nan 8.240 nan 0.000 0.418 84 Y N 2.308 122.597 120.300 -0.018 0.000 2.987 84 Y HA -0.157 4.393 4.550 -0.000 0.000 0.177 84 Y C -0.026 175.894 175.900 0.035 0.000 1.560 84 Y CA -0.540 57.478 58.100 -0.137 0.000 0.893 84 Y CB -1.323 36.956 38.460 -0.302 0.000 1.372 84 Y HN 0.450 nan 8.280 nan 0.000 0.397 85 Q N 1.712 121.751 119.800 0.398 0.000 2.263 85 Q HA 0.182 4.522 4.340 -0.000 0.000 0.270 85 Q C -0.052 176.172 176.000 0.373 0.000 1.104 85 Q CA 0.079 56.058 55.803 0.293 0.000 0.909 85 Q CB 0.959 29.823 28.738 0.210 0.000 1.214 85 Q HN 0.271 nan 8.270 nan 0.000 0.400 86 V N 6.516 126.559 119.914 0.215 0.000 2.432 86 V HA 0.164 4.284 4.120 -0.000 0.000 0.275 86 V C -1.679 174.462 176.094 0.078 0.000 1.043 86 V CA -1.459 60.939 62.300 0.164 0.000 0.925 86 V CB 1.317 33.169 31.823 0.048 0.000 0.985 86 V HN 0.589 nan 8.190 nan 0.000 0.466 87 P HA 0.081 nan 4.420 nan 0.000 0.226 87 P C -0.030 177.225 177.300 -0.076 0.000 1.783 87 P CA 0.158 63.236 63.100 -0.036 0.000 0.980 87 P CB 0.601 32.258 31.700 -0.072 0.000 1.967 88 V N 1.554 121.449 119.914 -0.031 0.000 2.763 88 V HA -0.006 4.114 4.120 -0.000 0.000 0.306 88 V C 0.656 176.722 176.094 -0.047 0.000 1.059 88 V CA 0.167 62.458 62.300 -0.015 0.000 1.138 88 V CB 0.046 31.879 31.823 0.017 0.000 0.940 88 V HN 0.200 nan 8.190 nan 0.000 0.489 89 E N 3.754 123.929 120.200 -0.041 0.000 2.398 89 E HA 0.317 4.667 4.350 -0.000 0.000 0.263 89 E C -0.211 176.382 176.600 -0.011 0.000 1.046 89 E CA 0.096 56.467 56.400 -0.048 0.000 0.908 89 E CB 1.239 30.927 29.700 -0.020 0.000 0.963 89 E HN 0.603 nan 8.360 nan 0.000 0.431 90 V N 3.081 122.985 119.914 -0.017 0.000 3.262 90 V HA 0.461 4.581 4.120 -0.000 0.000 0.313 90 V C 0.565 176.662 176.094 0.006 0.000 1.070 90 V CA -0.569 61.730 62.300 -0.002 0.000 1.049 90 V CB 1.432 33.256 31.823 0.002 0.000 1.157 90 V HN 0.562 nan 8.190 nan 0.000 0.454 91 R N 1.388 121.891 120.500 0.004 0.000 2.892 91 R HA 0.396 4.736 4.340 -0.000 0.000 0.265 91 R C -1.743 174.560 176.300 0.003 0.000 1.025 91 R CA -1.806 54.298 56.100 0.007 0.000 0.982 91 R CB 2.002 32.305 30.300 0.006 0.000 1.185 91 R HN 0.444 nan 8.270 nan 0.000 0.484 92 P HA -0.164 nan 4.420 nan 0.000 0.213 92 P C 1.278 178.576 177.300 -0.003 0.000 1.170 92 P CA 1.511 64.614 63.100 0.006 0.000 0.902 92 P CB 0.057 31.762 31.700 0.009 0.000 0.789 93 V N 0.973 120.884 119.914 -0.005 0.000 2.324 93 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 93 V C 3.047 179.127 176.094 -0.023 0.000 1.060 93 V CA 2.366 64.660 62.300 -0.010 0.000 1.042 93 V CB -1.550 30.268 31.823 -0.008 0.000 0.650 93 V HN 0.124 nan 8.190 nan 0.000 0.450 94 R N 0.150 120.634 120.500 -0.028 0.000 2.075 94 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 94 R C 2.599 178.854 176.300 -0.075 0.000 1.114 94 R CA 1.020 57.089 56.100 -0.051 0.000 0.972 94 R CB -0.216 30.059 30.300 -0.041 0.000 0.869 94 R HN 0.389 nan 8.270 nan 0.000 0.437 95 R N 0.319 120.791 120.500 -0.046 0.000 2.174 95 R HA -0.150 4.190 4.340 -0.000 0.000 0.253 95 R C 1.811 178.071 176.300 -0.067 0.000 1.165 95 R CA 1.700 57.774 56.100 -0.043 0.000 0.984 95 R CB -0.341 29.962 30.300 0.004 0.000 0.873 95 R HN 0.389 nan 8.270 nan 0.000 0.456 96 N N -0.000 118.671 118.700 -0.048 0.000 2.333 96 N HA -0.018 4.722 4.740 -0.000 0.000 0.178 96 N C 1.501 176.972 175.510 -0.065 0.000 1.018 96 N CA 0.888 53.920 53.050 -0.031 0.000 0.882 96 N CB -0.007 38.483 38.487 0.005 0.000 0.984 96 N HN 0.187 nan 8.380 nan 0.000 0.434 97 A N 2.074 124.834 122.820 -0.100 0.000 1.830 97 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 97 A C 2.120 179.554 177.584 -0.250 0.000 1.218 97 A CA 1.798 53.757 52.037 -0.130 0.000 0.628 97 A CB -1.145 17.780 19.000 -0.125 0.000 0.860 97 A HN 0.227 nan 8.150 nan 0.000 0.454 98 L N -0.783 120.184 121.223 -0.427 0.000 2.189 98 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 98 L C 2.492 178.720 176.870 -1.070 0.000 1.097 98 L CA 2.032 56.355 54.840 -0.861 0.000 0.764 98 L CB -1.840 39.539 42.059 -1.134 0.000 0.900 98 L HN 0.385 nan 8.230 nan 0.000 0.436 99 A N 2.209 124.653 122.820 -0.627 0.000 1.836 99 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 99 A C 2.390 179.935 177.584 -0.065 0.000 1.214 99 A CA 2.867 54.756 52.037 -0.246 0.000 0.636 99 A CB -0.956 17.997 19.000 -0.077 0.000 0.847 99 A HN 0.663 nan 8.150 nan 0.000 0.451 100 M N -1.527 118.066 119.600 -0.011 0.000 2.346 100 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 100 M C 2.035 178.399 176.300 0.108 0.000 1.064 100 M CA 2.182 57.563 55.300 0.134 0.000 1.083 100 M CB -0.506 32.302 32.600 0.346 0.000 1.399 100 M HN 0.435 nan 8.290 nan 0.000 0.435 101 R N 0.682 121.149 120.500 -0.055 0.000 2.066 101 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 101 R C 1.891 178.209 176.300 0.030 0.000 1.131 101 R CA 1.880 57.927 56.100 -0.089 0.000 0.955 101 R CB -0.313 29.857 30.300 -0.216 0.000 0.851 101 R HN 0.573 nan 8.270 nan 0.000 0.432 102 W N 1.178 122.486 121.300 0.013 0.000 2.350 102 W HA -0.124 4.536 4.660 -0.000 0.000 0.289 102 W C 2.040 178.558 176.519 -0.001 0.000 1.215 102 W CA 0.518 57.865 57.345 0.003 0.000 1.236 102 W CB -0.691 28.773 29.460 0.006 0.000 1.130 102 W HN 0.137 nan 8.180 nan 0.000 0.541 103 I N -0.341 120.368 120.570 0.232 0.000 2.142 103 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 103 I C 2.261 178.431 176.117 0.088 0.000 1.078 103 I CA 1.284 62.668 61.300 0.140 0.000 1.343 103 I CB -1.279 36.800 38.000 0.131 0.000 1.046 103 I HN -0.293 nan 8.210 nan 0.000 0.405 104 V N 0.849 120.791 119.914 0.047 0.000 2.252 104 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 104 V C 2.498 178.590 176.094 -0.004 0.000 1.056 104 V CA 2.400 64.677 62.300 -0.038 0.000 1.022 104 V CB -0.777 30.960 31.823 -0.144 0.000 0.641 104 V HN 0.498 nan 8.190 nan 0.000 0.445 105 E N -0.066 120.153 120.200 0.031 0.000 2.204 105 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 105 E C 2.093 178.717 176.600 0.039 0.000 0.989 105 E CA 1.041 57.465 56.400 0.039 0.000 0.824 105 E CB -0.147 29.597 29.700 0.074 0.000 0.756 105 E HN 0.603 nan 8.360 nan 0.000 0.477 106 A N 0.536 123.389 122.820 0.054 0.000 2.072 106 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 106 A C 2.178 179.774 177.584 0.020 0.000 1.156 106 A CA 0.994 53.051 52.037 0.034 0.000 0.701 106 A CB -0.243 18.782 19.000 0.042 0.000 0.816 106 A HN 0.363 nan 8.150 nan 0.000 0.458 107 A N 0.143 122.976 122.820 0.021 0.000 1.835 107 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 107 A C 2.222 179.809 177.584 0.006 0.000 1.199 107 A CA 1.506 53.551 52.037 0.013 0.000 0.615 107 A CB -0.644 18.364 19.000 0.013 0.000 0.838 107 A HN 0.342 nan 8.150 nan 0.000 0.444 108 R N -0.065 120.436 120.500 0.001 0.000 2.153 108 R HA -0.152 4.188 4.340 -0.000 0.000 0.252 108 R C 0.341 176.642 176.300 0.001 0.000 1.158 108 R CA 1.443 57.543 56.100 -0.001 0.000 0.975 108 R CB -0.299 29.998 30.300 -0.004 0.000 0.871 108 R HN 0.224 nan 8.270 nan 0.000 0.450 109 K N 1.081 121.482 120.400 0.002 0.000 2.307 109 K HA 0.071 4.391 4.320 -0.000 0.000 0.240 109 K C 0.286 176.885 176.600 -0.001 0.000 1.214 109 K CA 0.137 56.423 56.287 -0.000 0.000 1.149 109 K CB -0.038 32.462 32.500 -0.001 0.000 1.668 109 K HN 0.142 nan 8.250 nan 0.000 0.314 110 R N -1.029 119.471 120.500 -0.000 0.000 2.637 110 R HA 0.083 4.423 4.340 -0.000 0.000 0.262 110 R C 0.849 177.149 176.300 -0.000 0.000 0.959 110 R CA 0.572 56.672 56.100 -0.000 0.000 1.061 110 R CB 0.728 31.029 30.300 0.002 0.000 1.610 110 R HN 0.593 nan 8.270 nan 0.000 0.548 111 G N 1.924 110.724 108.800 0.000 0.000 2.220 111 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.269 111 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.269 111 G C 0.019 174.920 174.900 0.002 0.000 0.977 111 G CA 0.954 46.055 45.100 0.001 0.000 0.634 111 G HN 0.323 nan 8.290 nan 0.000 0.539 112 D N 0.549 120.951 120.400 0.003 0.000 2.273 112 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 112 D C 1.619 177.923 176.300 0.007 0.000 1.313 112 D CA 0.065 54.068 54.000 0.005 0.000 0.974 112 D CB 0.445 41.249 40.800 0.007 0.000 1.157 112 D HN 0.168 nan 8.370 nan 0.000 0.533 113 K N -0.107 120.298 120.400 0.009 0.000 3.323 113 K HA 0.186 4.506 4.320 -0.000 0.000 0.227 113 K C 0.723 177.330 176.600 0.011 0.000 1.136 113 K CA -0.175 56.118 56.287 0.010 0.000 1.540 113 K CB -0.760 31.747 32.500 0.011 0.000 2.096 113 K HN 0.244 nan 8.250 nan 0.000 0.579 114 S N 1.465 117.174 115.700 0.014 0.000 2.572 114 S HA -0.073 4.397 4.470 -0.000 0.000 0.267 114 S C 1.451 176.061 174.600 0.016 0.000 1.361 114 S CA -0.305 57.904 58.200 0.016 0.000 1.009 114 S CB 0.255 63.467 63.200 0.020 0.000 0.888 114 S HN 0.317 nan 8.310 nan 0.000 0.553 115 M N 2.232 121.841 119.600 0.015 0.000 2.163 115 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 115 M C 2.303 178.618 176.300 0.024 0.000 1.071 115 M CA 2.418 57.726 55.300 0.014 0.000 1.093 115 M CB -2.032 30.573 32.600 0.008 0.000 1.285 115 M HN 0.868 nan 8.290 nan 0.000 0.420 116 A N 0.198 123.039 122.820 0.034 0.000 1.915 116 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 116 A C 2.371 179.979 177.584 0.040 0.000 1.198 116 A CA 2.258 54.323 52.037 0.047 0.000 0.647 116 A CB -1.319 17.714 19.000 0.055 0.000 0.825 116 A HN 0.620 nan 8.150 nan 0.000 0.456 117 L N -1.265 119.976 121.223 0.031 0.000 2.017 117 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 117 L C 2.970 179.853 176.870 0.021 0.000 1.073 117 L CA 1.636 56.491 54.840 0.025 0.000 0.745 117 L CB -0.343 41.728 42.059 0.020 0.000 0.894 117 L HN 0.427 nan 8.230 nan 0.000 0.432 118 R N -0.619 119.893 120.500 0.019 0.000 2.082 118 R HA -0.242 4.098 4.340 -0.000 0.000 0.234 118 R C 2.147 178.459 176.300 0.019 0.000 1.136 118 R CA 1.858 57.967 56.100 0.015 0.000 0.935 118 R CB -0.856 29.450 30.300 0.011 0.000 0.842 118 R HN 0.261 nan 8.270 nan 0.000 0.430 119 L N 0.970 122.210 121.223 0.029 0.000 1.989 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 119 L C 2.332 179.222 176.870 0.033 0.000 1.071 119 L CA 2.198 57.065 54.840 0.045 0.000 0.749 119 L CB -0.887 41.218 42.059 0.078 0.000 0.890 119 L HN 0.189 nan 8.230 nan 0.000 0.431 120 A N -0.152 122.688 122.820 0.033 0.000 1.859 120 A HA -0.355 3.965 4.320 -0.000 0.000 0.218 120 A C 2.149 179.738 177.584 0.007 0.000 1.209 120 A CA 2.588 54.638 52.037 0.021 0.000 0.639 120 A CB -1.370 17.648 19.000 0.030 0.000 0.835 120 A HN 0.744 nan 8.150 nan 0.000 0.450 121 N N -0.994 117.712 118.700 0.009 0.000 2.094 121 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 121 N C 1.892 177.400 175.510 -0.004 0.000 1.023 121 N CA 1.519 54.571 53.050 0.003 0.000 0.857 121 N CB -0.165 38.325 38.487 0.005 0.000 1.013 121 N HN 0.637 nan 8.380 nan 0.000 0.426 122 E N 1.404 121.602 120.200 -0.002 0.000 2.077 122 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 122 E C 1.807 178.392 176.600 -0.025 0.000 0.989 122 E CA 0.850 57.246 56.400 -0.007 0.000 0.800 122 E CB -0.184 29.519 29.700 0.005 0.000 0.746 122 E HN 0.315 nan 8.360 nan 0.000 0.452 123 L N 0.289 121.490 121.223 -0.037 0.000 2.450 123 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 123 L C 1.208 178.043 176.870 -0.058 0.000 1.149 123 L CA 0.539 55.331 54.840 -0.080 0.000 0.816 123 L CB -0.125 41.870 42.059 -0.107 0.000 0.932 123 L HN -0.045 nan 8.230 nan 0.000 0.449 124 S N 0.105 115.785 115.700 -0.032 0.000 3.227 124 S HA 0.061 4.531 4.470 -0.000 0.000 0.249 124 S C -0.528 174.058 174.600 -0.023 0.000 1.322 124 S CA 0.110 58.297 58.200 -0.022 0.000 1.253 124 S CB -0.579 62.614 63.200 -0.011 0.000 1.076 124 S HN 0.283 nan 8.310 nan 0.000 0.471 125 D N 0.640 121.021 120.400 -0.032 0.000 2.358 125 D HA 0.578 5.218 4.640 -0.000 0.000 0.253 125 D C 0.348 176.629 176.300 -0.032 0.000 1.288 125 D CA -0.302 53.681 54.000 -0.029 0.000 0.950 125 D CB 1.241 42.024 40.800 -0.028 0.000 1.197 125 D HN 0.215 nan 8.370 nan 0.000 0.550 126 A N 0.861 123.666 122.820 -0.025 0.000 1.857 126 A HA 0.534 4.854 4.320 -0.000 0.000 0.198 126 A C 1.760 179.335 177.584 -0.016 0.000 1.775 126 A CA 0.669 52.693 52.037 -0.022 0.000 1.281 126 A CB -0.166 18.821 19.000 -0.020 0.000 1.355 126 A HN 0.421 nan 8.150 nan 0.000 0.417 127 A N 0.660 123.472 122.820 -0.014 0.000 1.897 127 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 127 A C 1.835 179.411 177.584 -0.015 0.000 1.181 127 A CA 2.001 54.031 52.037 -0.012 0.000 0.620 127 A CB -0.201 18.794 19.000 -0.009 0.000 0.821 127 A HN 0.537 nan 8.150 nan 0.000 0.443 128 E N -1.864 118.326 120.200 -0.017 0.000 2.571 128 E HA 0.132 4.482 4.350 -0.000 0.000 0.204 128 E C -0.369 176.216 176.600 -0.024 0.000 0.851 128 E CA 0.261 56.649 56.400 -0.020 0.000 1.358 128 E CB -0.584 29.106 29.700 -0.018 0.000 1.327 128 E HN 0.362 nan 8.360 nan 0.000 0.665 129 N N 1.522 120.209 118.700 -0.023 0.000 4.393 129 N HA -0.182 4.558 4.740 -0.000 0.000 0.333 129 N C -0.392 175.101 175.510 -0.027 0.000 1.900 129 N CA 1.677 54.712 53.050 -0.025 0.000 3.025 129 N CB -0.275 38.196 38.487 -0.027 0.000 0.337 129 N HN 0.442 nan 8.380 nan 0.000 0.842 130 K N -1.842 118.542 120.400 -0.027 0.000 2.664 130 K HA 0.235 4.555 4.320 -0.000 0.000 0.151 130 K C 0.314 176.897 176.600 -0.029 0.000 1.259 130 K CA -0.075 56.195 56.287 -0.029 0.000 1.140 130 K CB -0.258 32.227 32.500 -0.025 0.000 1.054 130 K HN 0.510 nan 8.250 nan 0.000 0.463 131 G N 0.987 109.771 108.800 -0.027 0.000 2.547 131 G HA2 0.275 4.235 3.960 -0.000 0.000 0.291 131 G HA3 0.275 4.235 3.960 -0.000 0.000 0.291 131 G C 1.048 175.928 174.900 -0.034 0.000 1.211 131 G CA 0.064 45.149 45.100 -0.024 0.000 0.950 131 G HN 0.147 nan 8.290 nan 0.000 0.504 132 T N -1.915 112.620 114.554 -0.032 0.000 2.849 132 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 132 T C 2.464 177.125 174.700 -0.064 0.000 1.066 132 T CA 1.682 63.752 62.100 -0.050 0.000 1.130 132 T CB -0.278 68.567 68.868 -0.038 0.000 0.864 132 T HN 0.673 nan 8.240 nan 0.000 0.481 133 A N 1.493 124.300 122.820 -0.022 0.000 1.933 133 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 133 A C 2.598 180.165 177.584 -0.029 0.000 1.175 133 A CA 1.763 53.811 52.037 0.018 0.000 0.628 133 A CB -0.947 18.094 19.000 0.068 0.000 0.814 133 A HN 0.510 nan 8.150 nan 0.000 0.444 134 V N 0.004 119.893 119.914 -0.041 0.000 2.719 134 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 134 V C 2.313 178.338 176.094 -0.115 0.000 1.065 134 V CA 1.809 64.075 62.300 -0.058 0.000 1.086 134 V CB -0.857 30.940 31.823 -0.043 0.000 0.700 134 V HN 0.660 nan 8.190 nan 0.000 0.467 135 K N 0.876 121.202 120.400 -0.123 0.000 2.044 135 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 135 K C 2.228 178.700 176.600 -0.214 0.000 1.049 135 K CA 1.651 57.854 56.287 -0.140 0.000 0.927 135 K CB -0.074 32.354 32.500 -0.120 0.000 0.713 135 K HN 0.337 nan 8.250 nan 0.000 0.443 136 K N 0.650 120.840 120.400 -0.350 0.000 2.057 136 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 136 K C 2.224 178.493 176.600 -0.552 0.000 1.049 136 K CA 0.812 56.744 56.287 -0.591 0.000 0.931 136 K CB -0.455 31.352 32.500 -1.155 0.000 0.714 136 K HN 0.176 nan 8.250 nan 0.000 0.440 137 R N 1.878 122.116 120.500 -0.437 0.000 2.083 137 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 137 R C 1.934 178.223 176.300 -0.019 0.000 1.137 137 R CA 1.678 57.692 56.100 -0.143 0.000 0.951 137 R CB -0.104 30.189 30.300 -0.010 0.000 0.851 137 R HN 0.435 nan 8.270 nan 0.000 0.434 138 E N 0.037 120.181 120.200 -0.092 0.000 2.047 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 138 E C 1.779 178.366 176.600 -0.022 0.000 0.987 138 E CA 1.007 57.368 56.400 -0.064 0.000 0.799 138 E CB -0.315 29.336 29.700 -0.082 0.000 0.752 138 E HN 0.373 nan 8.360 nan 0.000 0.449 139 D N 1.188 121.541 120.400 -0.078 0.000 2.116 139 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 139 D C 2.097 178.371 176.300 -0.042 0.000 0.998 139 D CA 1.217 55.172 54.000 -0.075 0.000 0.836 139 D CB 0.079 40.803 40.800 -0.127 0.000 0.951 139 D HN 0.017 nan 8.370 nan 0.000 0.449 140 V N 0.481 120.368 119.914 -0.046 0.000 2.255 140 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 140 V C 2.326 178.416 176.094 -0.008 0.000 1.051 140 V CA 2.115 64.405 62.300 -0.017 0.000 1.018 140 V CB -0.863 30.966 31.823 0.010 0.000 0.641 140 V HN 0.287 nan 8.190 nan 0.000 0.445 141 H N -0.416 118.632 119.070 -0.036 0.000 2.456 141 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 141 H C 2.368 177.672 175.328 -0.039 0.000 1.079 141 H CA 1.697 57.728 56.048 -0.029 0.000 1.322 141 H CB -0.211 29.536 29.762 -0.025 0.000 1.388 141 H HN 0.285 nan 8.280 nan 0.000 0.538 142 R N 0.029 120.569 120.500 0.067 0.000 2.073 142 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 142 R C 2.027 178.318 176.300 -0.014 0.000 1.134 142 R CA 1.701 57.809 56.100 0.012 0.000 0.952 142 R CB -0.194 30.100 30.300 -0.009 0.000 0.850 142 R HN 0.233 nan 8.270 nan 0.000 0.433 143 M N 1.182 120.769 119.600 -0.022 0.000 2.082 143 M HA -0.103 4.377 4.480 -0.000 0.000 0.258 143 M C 0.855 177.126 176.300 -0.049 0.000 1.071 143 M CA 1.928 57.209 55.300 -0.032 0.000 1.103 143 M CB -0.544 32.041 32.600 -0.024 0.000 1.307 143 M HN 0.249 nan 8.290 nan 0.000 0.409 144 A N -0.655 122.128 122.820 -0.061 0.000 2.409 144 A HA 0.237 4.557 4.320 -0.000 0.000 0.246 144 A C 0.982 178.526 177.584 -0.067 0.000 1.099 144 A CA 0.482 52.470 52.037 -0.081 0.000 0.789 144 A CB -0.100 18.825 19.000 -0.124 0.000 1.053 144 A HN 0.658 nan 8.150 nan 0.000 0.503 145 E N -2.061 118.092 120.200 -0.077 0.000 4.586 145 E HA -0.301 4.049 4.350 -0.000 0.000 0.271 145 E C 0.973 177.526 176.600 -0.079 0.000 0.767 145 E CA 2.662 59.025 56.400 -0.063 0.000 1.491 145 E CB -1.656 28.027 29.700 -0.029 0.000 1.758 145 E HN 1.231 nan 8.360 nan 0.000 0.398 146 A N -0.787 121.981 122.820 -0.087 0.000 2.387 146 A HA 0.301 4.621 4.320 -0.000 0.000 0.234 146 A C 1.148 178.631 177.584 -0.168 0.000 1.253 146 A CA 0.562 52.538 52.037 -0.101 0.000 0.894 146 A CB 0.243 19.201 19.000 -0.070 0.000 0.963 146 A HN 0.273 nan 8.150 nan 0.000 0.508 147 N N -1.495 117.080 118.700 -0.210 0.000 1.885 147 N HA 0.006 4.746 4.740 -0.000 0.000 0.229 147 N C 0.909 176.211 175.510 -0.347 0.000 1.411 147 N CA 0.096 52.918 53.050 -0.380 0.000 0.790 147 N CB 0.190 38.550 38.487 -0.213 0.000 1.064 147 N HN 0.425 nan 8.380 nan 0.000 0.492 148 K N 1.814 122.105 120.400 -0.182 0.000 2.589 148 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 148 K C 1.511 178.062 176.600 -0.083 0.000 1.040 148 K CA 0.770 56.991 56.287 -0.110 0.000 0.950 148 K CB 0.075 32.521 32.500 -0.091 0.000 0.781 148 K HN 0.132 nan 8.250 nan 0.000 0.486 149 A N -0.110 122.608 122.820 -0.170 0.000 2.168 149 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 149 A C 1.491 179.137 177.584 0.104 0.000 1.152 149 A CA 0.567 52.558 52.037 -0.076 0.000 0.716 149 A CB -0.423 18.488 19.000 -0.148 0.000 0.794 149 A HN 0.414 nan 8.150 nan 0.000 0.465 150 F N -0.503 119.475 119.950 0.047 0.000 2.512 150 F HA 0.337 4.864 4.527 -0.000 0.000 0.296 150 F C 1.478 177.250 175.800 -0.046 0.000 1.110 150 F CA 0.157 58.180 58.000 0.039 0.000 1.446 150 F CB -0.029 38.994 39.000 0.038 0.000 1.092 150 F HN 0.372 nan 8.300 nan 0.000 0.554 151 A N 1.033 123.917 122.820 0.106 0.000 5.100 151 A HA -0.301 4.019 4.320 -0.000 0.000 0.533 151 A C 0.669 178.051 177.584 -0.337 0.000 1.142 151 A CA 0.905 52.925 52.037 -0.029 0.000 0.463 151 A CB -1.132 17.929 19.000 0.102 0.000 3.021 151 A HN 0.672 nan 8.150 nan 0.000 0.487 152 H N -1.421 117.301 119.070 -0.581 0.000 3.457 152 H HA 0.419 4.975 4.556 -0.000 0.000 0.255 152 H C 0.509 175.452 175.328 -0.641 0.000 1.082 152 H CA 1.023 56.694 56.048 -0.629 0.000 1.189 152 H CB -0.514 29.102 29.762 -0.244 0.000 1.511 152 H HN 1.647 nan 8.280 nan 0.000 0.527 153 Y N 0.000 120.110 120.300 -0.317 0.000 2.660 153 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 153 Y CA 0.000 57.896 58.100 -0.340 0.000 1.940 153 Y CB 0.000 38.364 38.460 -0.160 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758