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 3kns_1_D DATA FIRST_RESID 15 DATA SEQUENCE TISISQLNKN VWVHTELXXX XXXXXPSNGL VLNTSKGLVL VDSSWDDKLT DATA SEQUENCE KELIEMVEKK FQKRVTDVII THAHADRIGG IKTLKERGIK AHSTALTAEL DATA SEQUENCE AKKNGYEEPL GDLQTVTNLK FGNMKVETFY PGKGHTEDNI VVWLPQYNIL DATA SEQUENCE VGGDLVKSTS AKDLGNVADA YVNEWSTSIE NVLKRYRNIN AVVPGHGEVG DATA SEQUENCE DKGLLLHTLD LLK 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.751 174.700 0.085 0.000 1.109 15 T CA 0.000 62.134 62.100 0.057 0.000 1.349 15 T CB 0.000 68.897 68.868 0.049 0.000 0.612 16 I N 3.350 123.963 120.570 0.073 0.000 2.433 16 I HA 0.694 4.862 4.170 -0.004 0.000 0.292 16 I C -0.201 175.961 176.117 0.075 0.000 1.001 16 I CA -0.923 60.429 61.300 0.087 0.000 1.119 16 I CB 2.114 40.152 38.000 0.062 0.000 1.289 16 I HN 0.408 nan 8.210 nan 0.000 0.438 17 S N 6.619 122.378 115.700 0.099 0.000 2.568 17 S HA 0.742 5.209 4.470 -0.004 0.000 0.293 17 S C -0.888 173.791 174.600 0.131 0.000 1.089 17 S CA -0.843 57.413 58.200 0.094 0.000 0.945 17 S CB 2.473 65.726 63.200 0.088 0.000 1.077 17 S HN 0.344 nan 8.310 nan 0.000 0.485 18 I N 2.568 123.222 120.570 0.140 0.000 2.436 18 I HA 0.555 4.722 4.170 -0.004 0.000 0.289 18 I C -0.178 176.141 176.117 0.337 0.000 1.010 18 I CA -0.462 60.971 61.300 0.223 0.000 1.098 18 I CB 1.390 39.458 38.000 0.112 0.000 1.266 18 I HN 0.975 nan 8.210 nan 0.000 0.434 19 S N 5.007 120.943 115.700 0.393 0.000 2.538 19 S HA 0.544 5.012 4.470 -0.004 0.000 0.288 19 S C -0.759 173.956 174.600 0.193 0.000 1.108 19 S CA -0.830 57.548 58.200 0.297 0.000 0.971 19 S CB 2.518 65.794 63.200 0.127 0.000 1.041 19 S HN 0.622 nan 8.310 nan 0.000 0.483 20 Q N 1.965 121.639 119.800 -0.211 0.000 2.286 20 Q HA 0.427 4.764 4.340 -0.004 0.000 0.257 20 Q C -0.062 175.653 176.000 -0.474 0.000 0.941 20 Q CA -0.503 54.774 55.803 -0.877 0.000 0.912 20 Q CB 0.776 28.707 28.738 -1.344 0.000 1.192 20 Q HN 0.889 nan 8.270 nan 0.000 0.410 21 L N 2.720 123.662 121.223 -0.468 0.000 2.269 21 L HA 0.274 4.612 4.340 -0.004 0.000 0.200 21 L C 0.851 177.531 176.870 -0.317 0.000 1.069 21 L CA 0.208 54.862 54.840 -0.309 0.000 0.804 21 L CB 0.237 42.144 42.059 -0.254 0.000 0.987 21 L HN 0.660 nan 8.230 nan 0.000 0.468 22 N N -1.049 117.406 118.700 -0.408 0.000 3.344 22 N HA 0.185 4.922 4.740 -0.004 0.000 0.296 22 N C -0.925 174.407 175.510 -0.297 0.000 1.571 22 N CA -0.139 52.737 53.050 -0.289 0.000 0.844 22 N CB 1.172 39.519 38.487 -0.233 0.000 1.718 22 N HN -0.210 nan 8.380 nan 0.000 0.589 23 K N 0.984 121.320 120.400 -0.106 0.000 2.366 23 K HA 0.040 4.358 4.320 -0.004 0.000 0.272 23 K C 0.405 176.989 176.600 -0.028 0.000 1.151 23 K CA 0.655 56.937 56.287 -0.010 0.000 1.173 23 K CB -1.460 31.096 32.500 0.095 0.000 0.853 23 K HN 0.629 nan 8.250 nan 0.000 0.473 24 N N -1.197 117.506 118.700 0.005 0.000 2.984 24 N HA -0.134 4.603 4.740 -0.004 0.000 0.227 24 N C -0.719 174.784 175.510 -0.011 0.000 0.903 24 N CA 1.179 54.270 53.050 0.069 0.000 0.995 24 N CB -1.726 36.797 38.487 0.060 0.000 1.065 24 N HN 0.533 nan 8.380 nan 0.000 0.585 25 V N 0.764 120.549 119.914 -0.215 0.000 2.407 25 V HA 0.592 4.710 4.120 -0.004 0.000 0.291 25 V C -0.428 175.519 176.094 -0.245 0.000 1.018 25 V CA -0.612 61.543 62.300 -0.241 0.000 0.842 25 V CB 1.141 32.648 31.823 -0.526 0.000 0.996 25 V HN 0.159 nan 8.190 nan 0.000 0.426 26 W N 2.686 123.914 121.300 -0.120 0.000 2.864 26 W HA 0.750 5.410 4.660 0.000 0.000 0.343 26 W C -0.592 175.911 176.519 -0.026 0.000 1.109 26 W CA -0.915 56.415 57.345 -0.024 0.000 1.192 26 W CB 1.694 31.210 29.460 0.093 0.000 1.426 26 W HN 0.270 nan 8.180 nan 0.000 0.529 27 V N 2.230 122.273 119.914 0.215 0.000 2.439 27 V HA 0.248 4.366 4.120 -0.004 0.000 0.282 27 V C -0.187 176.019 176.094 0.187 0.000 1.039 27 V CA -0.816 61.544 62.300 0.101 0.000 0.913 27 V CB 0.498 32.337 31.823 0.027 0.000 0.983 27 V HN 0.585 nan 8.190 nan 0.000 0.460 28 H N 1.190 120.310 119.070 0.084 0.000 2.467 28 H HA 0.765 5.319 4.556 -0.003 0.000 0.326 28 H C -0.551 174.805 175.328 0.047 0.000 1.094 28 H CA -0.539 55.551 56.048 0.069 0.000 1.253 28 H CB 1.316 31.103 29.762 0.042 0.000 1.439 28 H HN 0.509 nan 8.280 nan 0.000 0.479 29 T N 3.828 118.490 114.554 0.181 0.000 2.848 29 T HA 0.364 4.711 4.350 -0.004 0.000 0.285 29 T C -0.768 174.047 174.700 0.193 0.000 0.995 29 T CA -0.879 61.300 62.100 0.132 0.000 0.970 29 T CB 1.320 70.246 68.868 0.097 0.000 0.976 29 T HN 0.694 nan 8.240 nan 0.000 0.441 30 E N 2.185 122.527 120.200 0.237 0.000 2.224 30 E HA 0.571 4.919 4.350 -0.004 0.000 0.265 30 E C -0.761 176.030 176.600 0.317 0.000 0.878 30 E CA -0.746 55.822 56.400 0.280 0.000 0.759 30 E CB 1.153 31.067 29.700 0.356 0.000 1.164 30 E HN 0.208 nan 8.360 nan 0.000 0.414 41 S N 0.876 116.829 115.700 0.421 0.000 2.542 41 S HA 0.734 5.201 4.470 -0.004 0.000 0.293 41 S C -0.651 173.898 174.600 -0.084 0.000 1.089 41 S CA -0.849 57.374 58.200 0.039 0.000 0.961 41 S CB 1.822 64.906 63.200 -0.193 0.000 1.062 41 S HN 0.422 nan 8.310 nan 0.000 0.483 42 N N 0.382 118.935 118.700 -0.245 0.000 2.362 42 N HA 0.726 5.464 4.740 -0.004 0.000 0.298 42 N C -0.058 175.190 175.510 -0.437 0.000 1.048 42 N CA -0.426 52.463 53.050 -0.268 0.000 0.858 42 N CB 1.993 40.371 38.487 -0.182 0.000 1.218 42 N HN 0.937 nan 8.380 nan 0.000 0.488 43 G N 0.185 108.505 108.800 -0.799 0.000 3.176 43 G HA2 0.725 4.682 3.960 -0.004 0.000 0.272 43 G HA3 0.725 4.682 3.960 -0.004 0.000 0.272 43 G C -1.187 173.382 174.900 -0.552 0.000 1.349 43 G CA -0.462 44.165 45.100 -0.790 0.000 0.953 43 G HN 0.333 nan 8.290 nan 0.000 0.559 44 L N -0.453 120.655 121.223 -0.191 0.000 2.323 44 L HA 0.692 5.029 4.340 -0.004 0.000 0.265 44 L C -0.834 176.135 176.870 0.166 0.000 1.012 44 L CA -1.107 53.735 54.840 0.002 0.000 0.820 44 L CB 2.419 44.457 42.059 -0.034 0.000 1.334 44 L HN 0.212 nan 8.230 nan 0.000 0.427 45 V N 3.220 123.217 119.914 0.137 0.000 2.483 45 V HA 0.448 4.566 4.120 -0.004 0.000 0.297 45 V C -0.363 175.708 176.094 -0.038 0.000 1.027 45 V CA -0.462 61.864 62.300 0.043 0.000 0.855 45 V CB 1.955 33.805 31.823 0.046 0.000 0.995 45 V HN 0.468 nan 8.190 nan 0.000 0.424 46 L N 4.028 125.168 121.223 -0.138 0.000 2.305 46 L HA 0.554 4.892 4.340 -0.004 0.000 0.284 46 L C -0.151 176.572 176.870 -0.244 0.000 1.013 46 L CA -0.477 54.274 54.840 -0.148 0.000 0.819 46 L CB 1.675 43.657 42.059 -0.128 0.000 1.227 46 L HN 0.542 nan 8.230 nan 0.000 0.417 47 N N 2.448 120.990 118.700 -0.262 0.000 2.420 47 N HA 0.290 5.027 4.740 -0.004 0.000 0.249 47 N C -0.503 174.939 175.510 -0.114 0.000 1.033 47 N CA -0.094 52.766 53.050 -0.317 0.000 0.944 47 N CB 1.035 39.274 38.487 -0.413 0.000 1.113 47 N HN 0.731 nan 8.380 nan 0.000 0.502 48 T N -0.703 113.802 114.554 -0.082 0.000 2.907 48 T HA 0.345 4.693 4.350 -0.004 0.000 0.290 48 T C 1.134 175.841 174.700 0.011 0.000 1.066 48 T CA -0.407 61.693 62.100 -0.001 0.000 1.012 48 T CB 0.674 69.571 68.868 0.048 0.000 1.184 48 T HN 0.271 nan 8.240 nan 0.000 0.522 49 S N -0.134 115.588 115.700 0.037 0.000 2.555 49 S HA 0.068 4.535 4.470 -0.004 0.000 0.230 49 S C 1.174 175.797 174.600 0.038 0.000 0.978 49 S CA -0.011 58.210 58.200 0.035 0.000 0.934 49 S CB -0.346 62.876 63.200 0.037 0.000 0.766 49 S HN 0.644 nan 8.310 nan 0.000 0.533 50 K N 1.183 121.615 120.400 0.052 0.000 2.358 50 K HA 0.420 4.737 4.320 -0.004 0.000 0.200 50 K C 0.971 177.596 176.600 0.041 0.000 1.030 50 K CA 0.560 56.884 56.287 0.061 0.000 1.097 50 K CB 0.698 33.261 32.500 0.105 0.000 0.862 50 K HN 0.524 nan 8.250 nan 0.000 0.534 51 G N 0.763 109.568 108.800 0.009 0.000 2.334 51 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.315 51 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.315 51 G C -1.566 173.285 174.900 -0.083 0.000 1.284 51 G CA -1.090 43.996 45.100 -0.024 0.000 0.985 51 G HN 0.005 nan 8.290 nan 0.000 0.504 52 L N -0.170 120.987 121.223 -0.110 0.000 2.334 52 L HA 0.688 5.026 4.340 -0.004 0.000 0.277 52 L C 0.108 176.853 176.870 -0.208 0.000 1.075 52 L CA -1.082 53.651 54.840 -0.178 0.000 0.804 52 L CB 1.612 43.577 42.059 -0.158 0.000 1.174 52 L HN 0.400 nan 8.230 nan 0.000 0.438 53 V N 4.444 124.197 119.914 -0.268 0.000 2.444 53 V HA 0.425 4.542 4.120 -0.004 0.000 0.294 53 V C 0.002 175.968 176.094 -0.214 0.000 1.022 53 V CA -0.472 61.617 62.300 -0.352 0.000 0.850 53 V CB 1.922 33.348 31.823 -0.662 0.000 0.992 53 V HN 0.511 nan 8.190 nan 0.000 0.426 54 L N 4.660 125.797 121.223 -0.143 0.000 2.322 54 L HA 0.621 4.959 4.340 -0.004 0.000 0.279 54 L C -0.424 176.437 176.870 -0.015 0.000 1.036 54 L CA -0.929 53.885 54.840 -0.043 0.000 0.807 54 L CB 1.937 43.975 42.059 -0.034 0.000 1.226 54 L HN 0.324 nan 8.230 nan 0.000 0.433 55 V N 2.167 122.101 119.914 0.033 0.000 2.348 55 V HA 0.293 4.411 4.120 -0.004 0.000 0.270 55 V C -0.599 175.531 176.094 0.060 0.000 1.037 55 V CA -0.367 61.946 62.300 0.021 0.000 0.872 55 V CB 0.654 32.472 31.823 -0.008 0.000 1.002 55 V HN 0.814 nan 8.190 nan 0.000 0.464 56 D N 2.384 122.805 120.400 0.035 0.000 10.770 56 D HA -0.140 4.498 4.640 -0.004 0.000 0.340 56 D C 0.374 176.725 176.300 0.084 0.000 3.132 56 D CA 1.002 55.007 54.000 0.009 0.000 2.696 56 D CB -0.008 40.744 40.800 -0.079 0.000 1.209 56 D HN 0.789 nan 8.370 nan 0.000 0.941 57 S N 0.219 115.901 115.700 -0.030 0.000 2.301 57 S HA 0.735 5.203 4.470 -0.004 0.000 0.245 57 S C 0.524 175.098 174.600 -0.044 0.000 1.191 57 S CA 0.524 58.686 58.200 -0.062 0.000 1.032 57 S CB 1.758 64.904 63.200 -0.089 0.000 1.104 57 S HN 0.628 nan 8.310 nan 0.000 0.453 58 S N -2.014 113.640 115.700 -0.077 0.000 2.851 58 S HA 0.452 4.920 4.470 -0.004 0.000 0.313 58 S C -0.135 174.428 174.600 -0.062 0.000 1.163 58 S CA -0.695 57.455 58.200 -0.084 0.000 0.850 58 S CB -0.054 63.174 63.200 0.047 0.000 1.245 58 S HN 0.696 nan 8.310 nan 0.000 0.558 59 W N 1.864 123.192 121.300 0.045 0.000 2.392 59 W HA 0.047 4.702 4.660 -0.008 0.000 0.279 59 W C 0.685 177.241 176.519 0.061 0.000 1.225 59 W CA 1.121 58.499 57.345 0.055 0.000 1.233 59 W CB -0.115 29.386 29.460 0.069 0.000 1.122 59 W HN 0.756 nan 8.180 nan 0.000 0.561 60 D N -4.034 116.519 120.400 0.254 0.000 2.768 60 D HA 0.036 4.673 4.640 -0.004 0.000 0.327 60 D C 0.374 176.742 176.300 0.114 0.000 1.302 60 D CA -0.554 53.554 54.000 0.181 0.000 0.897 60 D CB 0.195 41.101 40.800 0.177 0.000 1.420 60 D HN -0.316 nan 8.370 nan 0.000 0.494 61 D N -0.356 120.100 120.400 0.093 0.000 2.123 61 D HA -0.070 4.567 4.640 -0.004 0.000 0.200 61 D C 1.492 177.819 176.300 0.045 0.000 0.976 61 D CA 0.925 54.960 54.000 0.058 0.000 0.831 61 D CB 0.186 41.018 40.800 0.053 0.000 0.974 61 D HN 0.348 nan 8.370 nan 0.000 0.469 62 K N 0.599 121.029 120.400 0.051 0.000 2.032 62 K HA -0.089 4.229 4.320 -0.004 0.000 0.209 62 K C 2.329 178.954 176.600 0.041 0.000 1.048 62 K CA 0.588 56.898 56.287 0.039 0.000 0.927 62 K CB -0.151 32.373 32.500 0.039 0.000 0.712 62 K HN 0.136 nan 8.250 nan 0.000 0.441 63 L N 0.622 121.885 121.223 0.067 0.000 2.109 63 L HA -0.156 4.181 4.340 -0.004 0.000 0.207 63 L C 2.247 179.141 176.870 0.041 0.000 1.086 63 L CA 1.232 56.117 54.840 0.076 0.000 0.760 63 L CB -0.392 41.755 42.059 0.147 0.000 0.910 63 L HN 0.268 nan 8.230 nan 0.000 0.437 64 T N -0.768 113.804 114.554 0.030 0.000 2.746 64 T HA -0.242 4.105 4.350 -0.004 0.000 0.267 64 T C 1.851 176.533 174.700 -0.030 0.000 1.039 64 T CA 1.386 63.476 62.100 -0.018 0.000 1.142 64 T CB -0.048 68.809 68.868 -0.018 0.000 0.866 64 T HN 0.236 nan 8.240 nan 0.000 0.444 65 K N 1.018 121.411 120.400 -0.010 0.000 2.057 65 K HA -0.157 4.161 4.320 -0.004 0.000 0.207 65 K C 2.353 178.940 176.600 -0.022 0.000 1.049 65 K CA 1.599 57.876 56.287 -0.016 0.000 0.931 65 K CB -0.079 32.419 32.500 -0.004 0.000 0.714 65 K HN 0.410 nan 8.250 nan 0.000 0.440 66 E N 0.404 120.597 120.200 -0.012 0.000 2.077 66 E HA -0.221 4.126 4.350 -0.004 0.000 0.193 66 E C 2.066 178.646 176.600 -0.033 0.000 0.989 66 E CA 1.088 57.479 56.400 -0.015 0.000 0.800 66 E CB -0.110 29.592 29.700 0.002 0.000 0.746 66 E HN 0.265 nan 8.360 nan 0.000 0.452 67 L N 1.083 122.277 121.223 -0.047 0.000 2.012 67 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 67 L C 2.105 178.914 176.870 -0.103 0.000 1.073 67 L CA 1.706 56.490 54.840 -0.093 0.000 0.748 67 L CB -0.421 41.538 42.059 -0.167 0.000 0.891 67 L HN 0.267 nan 8.230 nan 0.000 0.431 68 I N -0.603 119.914 120.570 -0.089 0.000 2.202 68 I HA -0.277 3.890 4.170 -0.004 0.000 0.242 68 I C 2.429 178.513 176.117 -0.056 0.000 1.091 68 I CA 1.472 62.726 61.300 -0.076 0.000 1.368 68 I CB -0.371 37.592 38.000 -0.062 0.000 1.058 68 I HN 0.347 nan 8.210 nan 0.000 0.410 69 E N 0.445 120.616 120.200 -0.048 0.000 2.085 69 E HA -0.299 4.048 4.350 -0.004 0.000 0.194 69 E C 2.186 178.752 176.600 -0.056 0.000 0.994 69 E CA 1.613 57.987 56.400 -0.043 0.000 0.801 69 E CB -0.194 29.485 29.700 -0.035 0.000 0.743 69 E HN 0.471 nan 8.360 nan 0.000 0.453 70 M N 1.089 120.652 119.600 -0.063 0.000 2.086 70 M HA -0.167 4.311 4.480 -0.004 0.000 0.261 70 M C 2.400 178.632 176.300 -0.113 0.000 1.067 70 M CA 1.707 56.957 55.300 -0.084 0.000 1.116 70 M CB -0.015 32.541 32.600 -0.073 0.000 1.348 70 M HN 0.144 nan 8.290 nan 0.000 0.407 71 V N -2.091 117.778 119.914 -0.075 0.000 2.548 71 V HA -0.115 4.003 4.120 -0.004 0.000 0.249 71 V C 1.701 177.814 176.094 0.032 0.000 1.055 71 V CA 1.779 64.070 62.300 -0.016 0.000 1.065 71 V CB -1.205 30.663 31.823 0.074 0.000 0.681 71 V HN 0.536 nan 8.190 nan 0.000 0.462 72 E N 0.843 121.040 120.200 -0.006 0.000 2.110 72 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 72 E C 2.209 178.788 176.600 -0.035 0.000 0.988 72 E CA 1.540 57.940 56.400 0.000 0.000 0.804 72 E CB -0.171 29.520 29.700 -0.016 0.000 0.745 72 E HN 0.699 nan 8.360 nan 0.000 0.458 73 K N 1.660 122.014 120.400 -0.077 0.000 2.025 73 K HA -0.184 4.134 4.320 -0.004 0.000 0.207 73 K C 2.181 178.675 176.600 -0.176 0.000 1.049 73 K CA 1.212 57.438 56.287 -0.102 0.000 0.933 73 K CB 0.016 32.457 32.500 -0.098 0.000 0.714 73 K HN -0.117 nan 8.250 nan 0.000 0.438 74 K N -0.401 119.819 120.400 -0.301 0.000 2.032 74 K HA -0.148 4.170 4.320 -0.004 0.000 0.209 74 K C 1.387 177.589 176.600 -0.663 0.000 1.048 74 K CA 1.707 57.643 56.287 -0.584 0.000 0.927 74 K CB -0.070 31.854 32.500 -0.960 0.000 0.712 74 K HN 0.104 nan 8.250 nan 0.000 0.441 75 F N 0.932 120.776 119.950 -0.177 0.000 2.695 75 F HA 0.215 4.741 4.527 -0.002 0.000 0.303 75 F C 0.029 175.777 175.800 -0.087 0.000 1.091 75 F CA -0.056 57.854 58.000 -0.149 0.000 1.300 75 F CB 0.256 39.149 39.000 -0.180 0.000 1.071 75 F HN 0.050 nan 8.300 nan 0.000 0.578 76 Q N 0.694 120.512 119.800 0.030 0.000 2.451 76 Q HA -0.244 4.093 4.340 -0.004 0.000 0.305 76 Q C -0.518 175.505 176.000 0.038 0.000 1.345 76 Q CA 0.842 56.654 55.803 0.016 0.000 0.854 76 Q CB -1.631 27.109 28.738 0.004 0.000 1.162 76 Q HN 0.475 nan 8.270 nan 0.000 0.440 77 K N -1.009 119.420 120.400 0.049 0.000 2.522 77 K HA 0.570 4.887 4.320 -0.004 0.000 0.275 77 K C -0.659 175.951 176.600 0.016 0.000 1.006 77 K CA -0.935 55.371 56.287 0.032 0.000 0.890 77 K CB 1.759 34.279 32.500 0.033 0.000 1.475 77 K HN -0.111 nan 8.250 nan 0.000 0.441 78 R N 0.396 120.897 120.500 0.001 0.000 2.486 78 R HA 0.371 4.708 4.340 -0.004 0.000 0.286 78 R C -0.345 175.940 176.300 -0.026 0.000 0.999 78 R CA -0.849 55.245 56.100 -0.009 0.000 0.993 78 R CB 1.279 31.574 30.300 -0.007 0.000 1.084 78 R HN 0.396 nan 8.270 nan 0.000 0.487 79 V N 2.363 122.256 119.914 -0.036 0.000 2.521 79 V HA 0.096 4.214 4.120 -0.004 0.000 0.286 79 V C 1.665 177.731 176.094 -0.047 0.000 1.034 79 V CA 1.046 63.310 62.300 -0.059 0.000 1.045 79 V CB 1.100 32.884 31.823 -0.066 0.000 0.974 79 V HN 1.185 nan 8.190 nan 0.000 0.480 80 T N 0.216 114.737 114.554 -0.055 0.000 3.000 80 T HA 0.252 4.599 4.350 -0.004 0.000 0.248 80 T C 0.137 174.833 174.700 -0.006 0.000 1.034 80 T CA -0.008 62.081 62.100 -0.018 0.000 1.060 80 T CB 0.293 69.169 68.868 0.014 0.000 0.983 80 T HN 0.618 nan 8.240 nan 0.000 0.482 81 D N -0.287 120.078 120.400 -0.058 0.000 2.753 81 D HA 0.651 5.289 4.640 -0.004 0.000 0.224 81 D C -1.696 174.578 176.300 -0.043 0.000 1.213 81 D CA -0.527 53.479 54.000 0.010 0.000 0.833 81 D CB 2.879 43.685 40.800 0.010 0.000 1.607 81 D HN 0.068 nan 8.370 nan 0.000 0.463 82 V N 1.762 121.704 119.914 0.047 0.000 2.709 82 V HA 0.496 4.613 4.120 -0.004 0.000 0.308 82 V C -0.572 175.598 176.094 0.127 0.000 1.062 82 V CA -0.697 61.617 62.300 0.023 0.000 0.901 82 V CB 1.883 33.693 31.823 -0.022 0.000 1.003 82 V HN 0.486 nan 8.190 nan 0.000 0.425 83 I N 5.091 125.713 120.570 0.087 0.000 2.336 83 I HA 0.421 4.589 4.170 -0.004 0.000 0.292 83 I C -0.665 175.480 176.117 0.047 0.000 0.991 83 I CA -0.442 60.926 61.300 0.114 0.000 1.227 83 I CB 1.425 39.481 38.000 0.092 0.000 1.366 83 I HN 0.327 nan 8.210 nan 0.000 0.466 84 I N 5.769 126.359 120.570 0.034 0.000 2.321 84 I HA 0.136 4.304 4.170 -0.004 0.000 0.291 84 I C 1.392 177.503 176.117 -0.011 0.000 0.998 84 I CA -0.134 61.148 61.300 -0.029 0.000 1.227 84 I CB 1.346 39.309 38.000 -0.061 0.000 1.368 84 I HN 0.654 nan 8.210 nan 0.000 0.466 85 T N 2.287 116.827 114.554 -0.023 0.000 3.057 85 T HA 0.097 4.444 4.350 -0.004 0.000 0.254 85 T C 0.517 175.300 174.700 0.137 0.000 1.094 85 T CA 0.577 62.708 62.100 0.052 0.000 1.088 85 T CB -0.021 68.887 68.868 0.067 0.000 0.934 85 T HN 0.756 nan 8.240 nan 0.000 0.497 86 H N -1.837 117.193 119.070 -0.068 0.000 2.904 86 H HA 0.547 5.101 4.556 -0.003 0.000 0.290 86 H C -1.174 174.080 175.328 -0.124 0.000 1.437 86 H CA -0.539 55.451 56.048 -0.096 0.000 1.147 86 H CB 1.121 30.819 29.762 -0.108 0.000 1.824 86 H HN 0.039 nan 8.280 nan 0.000 0.505 87 A N 1.569 124.339 122.820 -0.084 0.000 2.929 87 A HA 0.221 4.538 4.320 -0.004 0.000 0.279 87 A C -0.340 177.212 177.584 -0.053 0.000 1.418 87 A CA -0.218 51.745 52.037 -0.123 0.000 1.035 87 A CB -1.343 17.654 19.000 -0.004 0.000 1.047 87 A HN 0.614 nan 8.150 nan 0.000 0.609 88 H N -1.948 116.985 119.070 -0.228 0.000 2.595 88 H HA 0.492 5.046 4.556 -0.004 0.000 0.346 88 H C 1.525 176.697 175.328 -0.260 0.000 1.181 88 H CA -0.562 55.439 56.048 -0.078 0.000 1.242 88 H CB 1.789 31.633 29.762 0.137 0.000 1.652 88 H HN 0.295 nan 8.280 nan 0.000 0.548 89 A N 1.055 123.939 122.820 0.107 0.000 1.917 89 A HA -0.257 4.061 4.320 -0.004 0.000 0.219 89 A C 1.796 179.277 177.584 -0.171 0.000 1.182 89 A CA 2.134 54.209 52.037 0.063 0.000 0.633 89 A CB -0.627 18.601 19.000 0.380 0.000 0.819 89 A HN 0.914 nan 8.150 nan 0.000 0.448 90 D N -0.991 119.160 120.400 -0.415 0.000 2.309 90 D HA -0.166 4.471 4.640 -0.004 0.000 0.212 90 D C 1.686 177.586 176.300 -0.666 0.000 0.968 90 D CA 1.049 54.394 54.000 -1.092 0.000 0.882 90 D CB -0.282 39.518 40.800 -1.668 0.000 0.918 90 D HN 0.396 nan 8.370 nan 0.000 0.503 91 R N -0.258 119.951 120.500 -0.484 0.000 2.164 91 R HA 0.344 4.682 4.340 -0.004 0.000 0.198 91 R C 2.060 178.169 176.300 -0.318 0.000 1.028 91 R CA 0.083 55.945 56.100 -0.397 0.000 1.083 91 R CB -0.120 29.876 30.300 -0.507 0.000 1.026 91 R HN 0.274 nan 8.270 nan 0.000 0.514 92 I N 0.529 120.866 120.570 -0.389 0.000 4.154 92 I HA 0.163 4.331 4.170 -0.004 0.000 0.334 92 I C 1.331 177.205 176.117 -0.405 0.000 1.371 92 I CA 0.088 61.148 61.300 -0.399 0.000 1.110 92 I CB 0.355 38.042 38.000 -0.521 0.000 1.085 92 I HN 0.142 nan 8.210 nan 0.000 0.398 93 G N 0.572 109.194 108.800 -0.298 0.000 2.462 93 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.220 93 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.220 93 G C 1.373 176.291 174.900 0.031 0.000 1.121 93 G CA 0.751 45.816 45.100 -0.057 0.000 0.758 93 G HN 0.513 nan 8.290 nan 0.000 0.559 94 G N 0.109 108.893 108.800 -0.027 0.000 3.314 94 G HA2 0.218 4.175 3.960 -0.004 0.000 0.238 94 G HA3 0.218 4.175 3.960 -0.004 0.000 0.238 94 G C 1.280 176.172 174.900 -0.012 0.000 1.184 94 G CA 0.068 45.167 45.100 -0.002 0.000 0.806 94 G HN 0.314 nan 8.290 nan 0.000 0.536 95 I N 0.611 121.169 120.570 -0.019 0.000 2.264 95 I HA -0.104 4.064 4.170 -0.004 0.000 0.248 95 I C 2.470 178.593 176.117 0.009 0.000 1.111 95 I CA 1.527 62.816 61.300 -0.017 0.000 1.382 95 I CB 0.011 37.999 38.000 -0.020 0.000 1.060 95 I HN 0.184 nan 8.210 nan 0.000 0.418 96 K N -0.473 119.950 120.400 0.039 0.000 2.057 96 K HA -0.189 4.128 4.320 -0.004 0.000 0.207 96 K C 1.972 178.580 176.600 0.013 0.000 1.049 96 K CA 2.071 58.378 56.287 0.032 0.000 0.931 96 K CB -0.284 32.244 32.500 0.047 0.000 0.714 96 K HN 0.383 nan 8.250 nan 0.000 0.440 97 T N 2.153 116.713 114.554 0.011 0.000 2.684 97 T HA -0.161 4.186 4.350 -0.004 0.000 0.267 97 T C 1.804 176.495 174.700 -0.014 0.000 1.036 97 T CA 1.578 63.677 62.100 -0.001 0.000 1.148 97 T CB -0.211 68.655 68.868 -0.003 0.000 0.863 97 T HN 0.173 nan 8.240 nan 0.000 0.436 98 L N 0.398 121.607 121.223 -0.022 0.000 2.012 98 L HA -0.135 4.203 4.340 -0.004 0.000 0.210 98 L C 2.694 179.546 176.870 -0.029 0.000 1.073 98 L CA 1.533 56.352 54.840 -0.034 0.000 0.748 98 L CB -0.548 41.483 42.059 -0.047 0.000 0.891 98 L HN 0.244 nan 8.230 nan 0.000 0.431 99 K N 0.041 120.428 120.400 -0.022 0.000 2.057 99 K HA -0.155 4.163 4.320 -0.004 0.000 0.206 99 K C 1.994 178.587 176.600 -0.013 0.000 1.050 99 K CA 1.209 57.485 56.287 -0.019 0.000 0.935 99 K CB -0.097 32.396 32.500 -0.012 0.000 0.715 99 K HN 0.359 nan 8.250 nan 0.000 0.439 100 E N 0.624 120.819 120.200 -0.008 0.000 2.110 100 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 100 E C 1.717 178.312 176.600 -0.009 0.000 0.988 100 E CA 1.011 57.407 56.400 -0.006 0.000 0.804 100 E CB 0.041 29.739 29.700 -0.002 0.000 0.745 100 E HN 0.228 nan 8.360 nan 0.000 0.458 101 R N -0.513 119.979 120.500 -0.013 0.000 2.310 101 R HA 0.085 4.422 4.340 -0.004 0.000 0.202 101 R C 0.969 177.260 176.300 -0.015 0.000 0.933 101 R CA 0.457 56.548 56.100 -0.015 0.000 1.054 101 R CB 0.511 30.800 30.300 -0.019 0.000 0.985 101 R HN 0.195 nan 8.270 nan 0.000 0.489 102 G N 1.820 110.610 108.800 -0.016 0.000 2.176 102 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.252 102 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.252 102 G C 0.082 174.970 174.900 -0.021 0.000 1.024 102 G CA -0.097 44.993 45.100 -0.016 0.000 0.755 102 G HN 0.263 nan 8.290 nan 0.000 0.507 103 I N 0.371 120.923 120.570 -0.031 0.000 2.365 103 I HA 0.242 4.410 4.170 -0.004 0.000 0.291 103 I C 0.808 176.885 176.117 -0.067 0.000 1.004 103 I CA -0.525 60.752 61.300 -0.039 0.000 1.311 103 I CB 1.057 39.031 38.000 -0.044 0.000 1.401 103 I HN -0.024 nan 8.210 nan 0.000 0.491 104 K N 5.595 125.947 120.400 -0.079 0.000 2.383 104 K HA 0.419 4.736 4.320 -0.004 0.000 0.286 104 K C -0.187 176.222 176.600 -0.318 0.000 1.051 104 K CA -0.246 55.919 56.287 -0.203 0.000 0.974 104 K CB 0.805 33.193 32.500 -0.187 0.000 0.968 104 K HN 0.683 nan 8.250 nan 0.000 0.475 105 A N 5.101 127.734 122.820 -0.311 0.000 2.412 105 A HA 0.209 4.527 4.320 -0.004 0.000 0.334 105 A C -0.737 176.699 177.584 -0.247 0.000 1.419 105 A CA -0.806 51.105 52.037 -0.210 0.000 0.930 105 A CB 0.104 19.036 19.000 -0.112 0.000 1.149 105 A HN 0.664 nan 8.150 nan 0.000 0.515 106 H N 1.520 120.601 119.070 0.019 0.000 2.582 106 H HA 0.578 5.132 4.556 -0.004 0.000 0.345 106 H C 0.420 175.758 175.328 0.017 0.000 1.104 106 H CA 0.854 56.923 56.048 0.035 0.000 1.390 106 H CB 1.540 31.347 29.762 0.075 0.000 1.461 106 H HN 0.808 nan 8.280 nan 0.000 0.551 107 S N 0.608 116.384 115.700 0.126 0.000 2.587 107 S HA 0.232 4.700 4.470 -0.004 0.000 0.269 107 S C -0.155 174.472 174.600 0.045 0.000 1.154 107 S CA -0.815 57.422 58.200 0.063 0.000 0.824 107 S CB 1.117 64.324 63.200 0.012 0.000 1.118 107 S HN 0.702 nan 8.310 nan 0.000 0.462 108 T N -0.553 114.006 114.554 0.008 0.000 2.748 108 T HA 0.582 4.930 4.350 -0.004 0.000 0.304 108 T C 1.730 176.401 174.700 -0.049 0.000 1.041 108 T CA -0.110 61.968 62.100 -0.036 0.000 1.033 108 T CB 0.240 69.040 68.868 -0.113 0.000 0.995 108 T HN 1.523 nan 8.240 nan 0.000 0.536 109 A N 0.903 123.685 122.820 -0.063 0.000 1.902 109 A HA 0.003 4.320 4.320 -0.004 0.000 0.217 109 A C 2.179 179.720 177.584 -0.072 0.000 1.181 109 A CA 1.602 53.605 52.037 -0.056 0.000 0.623 109 A CB -1.022 17.944 19.000 -0.056 0.000 0.818 109 A HN 0.839 nan 8.150 nan 0.000 0.443 110 L N -0.262 120.888 121.223 -0.122 0.000 2.046 110 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 110 L C 2.425 179.244 176.870 -0.085 0.000 1.077 110 L CA 2.775 57.539 54.840 -0.127 0.000 0.747 110 L CB -1.111 40.817 42.059 -0.219 0.000 0.896 110 L HN 0.359 nan 8.230 nan 0.000 0.432 111 T N -0.095 114.409 114.554 -0.082 0.000 2.759 111 T HA -0.172 4.175 4.350 -0.004 0.000 0.269 111 T C 1.899 176.585 174.700 -0.022 0.000 1.042 111 T CA 1.350 63.424 62.100 -0.044 0.000 1.140 111 T CB -0.495 68.352 68.868 -0.035 0.000 0.864 111 T HN 0.542 nan 8.240 nan 0.000 0.455 112 A N 1.485 124.292 122.820 -0.022 0.000 1.902 112 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 112 A C 2.195 179.783 177.584 0.007 0.000 1.181 112 A CA 1.576 53.609 52.037 -0.005 0.000 0.623 112 A CB -0.499 18.495 19.000 -0.009 0.000 0.818 112 A HN 0.564 nan 8.150 nan 0.000 0.443 113 E N -0.204 119.993 120.200 -0.005 0.000 2.077 113 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 113 E C 1.915 178.529 176.600 0.023 0.000 0.989 113 E CA 1.216 57.618 56.400 0.003 0.000 0.800 113 E CB -0.267 29.425 29.700 -0.013 0.000 0.746 113 E HN 0.620 nan 8.360 nan 0.000 0.452 114 L N 0.362 121.598 121.223 0.023 0.000 2.156 114 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 114 L C 2.551 179.484 176.870 0.106 0.000 1.095 114 L CA 0.550 55.421 54.840 0.053 0.000 0.770 114 L CB -0.418 41.661 42.059 0.034 0.000 0.914 114 L HN 0.139 nan 8.230 nan 0.000 0.439 115 A N 0.587 123.468 122.820 0.101 0.000 1.865 115 A HA -0.286 4.031 4.320 -0.004 0.000 0.217 115 A C 2.404 180.106 177.584 0.197 0.000 1.191 115 A CA 2.171 54.321 52.037 0.187 0.000 0.623 115 A CB -0.510 18.555 19.000 0.107 0.000 0.826 115 A HN 0.326 nan 8.150 nan 0.000 0.444 116 K N -0.198 120.265 120.400 0.104 0.000 2.063 116 K HA -0.218 4.099 4.320 -0.004 0.000 0.208 116 K C 2.202 178.833 176.600 0.052 0.000 1.048 116 K CA 1.935 58.262 56.287 0.067 0.000 0.928 116 K CB -0.207 32.316 32.500 0.040 0.000 0.713 116 K HN 0.457 nan 8.250 nan 0.000 0.442 117 K N 0.204 120.640 120.400 0.059 0.000 2.097 117 K HA -0.101 4.217 4.320 -0.004 0.000 0.205 117 K C 0.985 177.615 176.600 0.050 0.000 1.050 117 K CA 1.499 57.815 56.287 0.048 0.000 0.938 117 K CB 0.049 32.581 32.500 0.053 0.000 0.718 117 K HN 0.172 nan 8.250 nan 0.000 0.442 118 N N -0.136 118.622 118.700 0.098 0.000 2.383 118 N HA 0.050 4.788 4.740 -0.004 0.000 0.192 118 N C 0.399 175.815 175.510 -0.156 0.000 1.141 118 N CA 0.929 54.033 53.050 0.090 0.000 0.851 118 N CB 0.893 39.570 38.487 0.317 0.000 0.976 118 N HN 0.427 nan 8.380 nan 0.000 0.465 119 G N -0.157 108.562 108.800 -0.134 0.000 2.137 119 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.237 119 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.237 119 G C -0.589 174.109 174.900 -0.337 0.000 1.002 119 G CA -0.112 44.846 45.100 -0.237 0.000 0.702 119 G HN 0.334 nan 8.290 nan 0.000 0.515 120 Y N 0.264 120.579 120.300 0.026 0.000 2.496 120 Y HA 0.585 5.132 4.550 -0.006 0.000 0.331 120 Y C 1.002 176.907 175.900 0.009 0.000 1.140 120 Y CA -1.113 56.999 58.100 0.019 0.000 1.166 120 Y CB 0.826 39.298 38.460 0.020 0.000 1.249 120 Y HN 0.207 nan 8.280 nan 0.000 0.479 121 E N 1.134 121.444 120.200 0.183 0.000 2.422 121 E HA 0.017 4.365 4.350 -0.004 0.000 0.260 121 E C -0.866 175.785 176.600 0.085 0.000 1.108 121 E CA -0.062 56.395 56.400 0.097 0.000 0.943 121 E CB 0.485 30.224 29.700 0.066 0.000 0.961 121 E HN 0.547 nan 8.360 nan 0.000 0.443 122 E N 2.560 122.787 120.200 0.045 0.000 2.227 122 E HA 0.189 4.537 4.350 -0.004 0.000 0.282 122 E C -2.069 174.531 176.600 0.000 0.000 1.015 122 E CA -1.931 54.486 56.400 0.027 0.000 0.823 122 E CB 1.073 30.784 29.700 0.019 0.000 1.081 122 E HN 0.280 nan 8.360 nan 0.000 0.396 123 P HA 0.047 nan 4.420 nan 0.000 0.293 123 P C 0.607 177.888 177.300 -0.031 0.000 1.298 123 P CA -0.232 62.846 63.100 -0.036 0.000 0.757 123 P CB 0.830 32.505 31.700 -0.040 0.000 1.262 124 L N -1.442 119.754 121.223 -0.046 0.000 2.156 124 L HA 0.032 4.370 4.340 -0.004 0.000 0.208 124 L C 1.809 178.677 176.870 -0.003 0.000 1.095 124 L CA 1.494 56.315 54.840 -0.032 0.000 0.770 124 L CB -1.221 40.806 42.059 -0.053 0.000 0.914 124 L HN 0.719 nan 8.230 nan 0.000 0.439 125 G N 0.356 109.160 108.800 0.007 0.000 2.153 125 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.252 125 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.252 125 G C 0.560 175.473 174.900 0.023 0.000 0.994 125 G CA 0.637 45.741 45.100 0.006 0.000 0.698 125 G HN 0.561 nan 8.290 nan 0.000 0.521 126 D N -0.280 120.155 120.400 0.057 0.000 2.289 126 D HA 0.036 4.673 4.640 -0.004 0.000 0.207 126 D C 1.478 177.823 176.300 0.074 0.000 0.966 126 D CA 0.197 54.243 54.000 0.077 0.000 0.868 126 D CB -0.142 40.741 40.800 0.137 0.000 0.943 126 D HN 0.518 nan 8.370 nan 0.000 0.514 127 L N 0.924 122.194 121.223 0.079 0.000 2.397 127 L HA 0.196 4.533 4.340 -0.004 0.000 0.271 127 L C 0.862 177.756 176.870 0.039 0.000 1.148 127 L CA -0.296 54.586 54.840 0.069 0.000 0.825 127 L CB 0.736 42.845 42.059 0.084 0.000 1.117 127 L HN -0.087 nan 8.230 nan 0.000 0.456 128 Q N 0.598 120.427 119.800 0.050 0.000 2.166 128 Q HA 0.237 4.574 4.340 -0.004 0.000 0.226 128 Q C 1.046 177.092 176.000 0.077 0.000 0.989 128 Q CA -0.701 55.128 55.803 0.044 0.000 0.966 128 Q CB 1.120 29.886 28.738 0.047 0.000 1.173 128 Q HN 0.600 nan 8.270 nan 0.000 0.509 129 T N -0.414 114.193 114.554 0.089 0.000 2.665 129 T HA -0.090 4.258 4.350 -0.004 0.000 0.268 129 T C 0.490 175.347 174.700 0.261 0.000 1.035 129 T CA 0.972 63.175 62.100 0.172 0.000 1.151 129 T CB 0.074 69.046 68.868 0.174 0.000 0.862 129 T HN 0.242 nan 8.240 nan 0.000 0.438 130 V N 1.606 121.642 119.914 0.203 0.000 2.483 130 V HA 0.430 4.547 4.120 -0.004 0.000 0.297 130 V C -0.462 175.709 176.094 0.129 0.000 1.027 130 V CA -0.701 61.721 62.300 0.204 0.000 0.855 130 V CB 1.929 33.832 31.823 0.133 0.000 0.995 130 V HN 0.171 nan 8.190 nan 0.000 0.424 131 T N 4.618 119.251 114.554 0.133 0.000 2.841 131 T HA 0.432 4.780 4.350 -0.004 0.000 0.285 131 T C -0.436 174.312 174.700 0.080 0.000 0.991 131 T CA -0.601 61.549 62.100 0.083 0.000 0.966 131 T CB 1.014 69.924 68.868 0.069 0.000 0.962 131 T HN 0.551 nan 8.240 nan 0.000 0.438 132 N N 3.305 122.031 118.700 0.043 0.000 2.400 132 N HA 0.589 5.327 4.740 -0.004 0.000 0.288 132 N C -1.036 174.448 175.510 -0.044 0.000 1.024 132 N CA -0.389 52.678 53.050 0.028 0.000 0.894 132 N CB 1.768 40.276 38.487 0.035 0.000 1.173 132 N HN 0.451 nan 8.380 nan 0.000 0.487 133 L N 1.210 122.385 121.223 -0.080 0.000 2.333 133 L HA 0.579 4.917 4.340 -0.004 0.000 0.263 133 L C -0.232 176.466 176.870 -0.286 0.000 1.014 133 L CA -0.770 53.913 54.840 -0.261 0.000 0.820 133 L CB 2.307 44.159 42.059 -0.345 0.000 1.352 133 L HN 0.281 nan 8.230 nan 0.000 0.421 134 K N 1.267 121.374 120.400 -0.488 0.000 2.535 134 K HA 0.568 4.886 4.320 -0.004 0.000 0.250 134 K C -1.943 174.376 176.600 -0.470 0.000 0.948 134 K CA -0.382 55.716 56.287 -0.314 0.000 0.796 134 K CB 1.382 33.793 32.500 -0.150 0.000 1.216 134 K HN 0.316 nan 8.250 nan 0.000 0.432 135 F N 3.532 123.474 119.950 -0.012 0.000 2.382 135 F HA 0.388 4.914 4.527 -0.002 0.000 0.361 135 F C 1.090 176.887 175.800 -0.005 0.000 1.109 135 F CA 0.211 58.205 58.000 -0.010 0.000 1.031 135 F CB 1.556 40.548 39.000 -0.015 0.000 1.234 135 F HN 0.898 nan 8.300 nan 0.000 0.445 136 G N 3.281 112.155 108.800 0.124 0.000 2.602 136 G HA2 -0.461 3.497 3.960 -0.004 0.000 0.310 136 G HA3 -0.461 3.497 3.960 -0.004 0.000 0.310 136 G C 0.901 175.831 174.900 0.050 0.000 1.183 136 G CA 0.890 46.035 45.100 0.075 0.000 0.979 136 G HN 0.617 nan 8.290 nan 0.000 0.545 137 N N 0.027 118.759 118.700 0.054 0.000 2.280 137 N HA 0.312 5.049 4.740 -0.004 0.000 0.192 137 N C 0.760 176.301 175.510 0.052 0.000 1.109 137 N CA 0.550 53.621 53.050 0.036 0.000 0.855 137 N CB 0.026 38.529 38.487 0.026 0.000 0.974 137 N HN 0.507 nan 8.380 nan 0.000 0.482 138 M N 1.385 121.044 119.600 0.099 0.000 2.077 138 M HA 0.271 4.748 4.480 -0.004 0.000 0.348 138 M C -0.858 175.522 176.300 0.133 0.000 1.252 138 M CA -0.277 55.105 55.300 0.136 0.000 1.096 138 M CB 0.384 33.081 32.600 0.163 0.000 1.568 138 M HN -0.171 nan 8.290 nan 0.000 0.456 139 K N 3.657 124.106 120.400 0.082 0.000 2.205 139 K HA 0.620 4.938 4.320 -0.004 0.000 0.279 139 K C -1.221 175.432 176.600 0.089 0.000 1.027 139 K CA -0.575 55.743 56.287 0.053 0.000 0.932 139 K CB 1.156 33.664 32.500 0.012 0.000 1.032 139 K HN 0.529 nan 8.250 nan 0.000 0.466 140 V N 2.436 122.413 119.914 0.106 0.000 2.623 140 V HA 0.224 4.341 4.120 -0.004 0.000 0.304 140 V C -0.708 175.473 176.094 0.145 0.000 1.054 140 V CA -0.862 61.524 62.300 0.143 0.000 0.882 140 V CB 1.745 33.710 31.823 0.237 0.000 1.002 140 V HN 0.788 nan 8.190 nan 0.000 0.424 141 E N 2.669 122.993 120.200 0.207 0.000 2.183 141 E HA 0.664 5.012 4.350 -0.004 0.000 0.271 141 E C -0.502 176.260 176.600 0.270 0.000 0.919 141 E CA -0.448 56.101 56.400 0.249 0.000 0.781 141 E CB 1.876 31.791 29.700 0.359 0.000 1.140 141 E HN 0.844 nan 8.360 nan 0.000 0.402 142 T N 1.191 115.887 114.554 0.236 0.000 2.895 142 T HA 0.595 4.943 4.350 -0.004 0.000 0.283 142 T C -0.809 174.103 174.700 0.352 0.000 1.014 142 T CA -0.739 61.516 62.100 0.258 0.000 1.037 142 T CB 0.946 69.922 68.868 0.181 0.000 1.006 142 T HN 0.343 nan 8.240 nan 0.000 0.468 143 F N 3.232 123.284 119.950 0.170 0.000 2.585 143 F HA 0.512 5.037 4.527 -0.004 0.000 0.319 143 F C -1.970 173.919 175.800 0.148 0.000 1.165 143 F CA -2.254 55.835 58.000 0.147 0.000 0.949 143 F CB 1.528 40.623 39.000 0.158 0.000 1.218 143 F HN 0.797 nan 8.300 nan 0.000 0.453 144 Y N 9.497 129.595 120.300 -0.335 0.000 2.425 144 Y HA 0.495 5.042 4.550 -0.005 0.000 0.347 144 Y C -2.029 173.302 175.900 -0.948 0.000 0.976 144 Y CA -2.546 55.266 58.100 -0.481 0.000 1.190 144 Y CB 1.295 39.620 38.460 -0.226 0.000 1.136 144 Y HN 0.444 nan 8.280 nan 0.000 0.517 145 P HA 0.304 nan 4.420 nan 0.000 0.264 145 P C 0.067 176.823 177.300 -0.906 0.000 1.259 145 P CA 0.938 63.286 63.100 -1.254 0.000 0.841 145 P CB 0.929 32.149 31.700 -0.800 0.000 1.232 146 G N 0.329 108.262 108.800 -1.446 0.000 2.353 146 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.615 146 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.615 146 G C -1.405 173.098 174.900 -0.662 0.000 1.280 146 G CA -0.996 43.536 45.100 -0.947 0.000 1.000 146 G HN 0.058 nan 8.290 nan 0.000 0.516 147 K N -0.054 120.145 120.400 -0.335 0.000 2.202 147 K HA 0.601 4.918 4.320 -0.004 0.000 0.264 147 K C 0.986 177.442 176.600 -0.241 0.000 1.010 147 K CA 0.326 56.441 56.287 -0.287 0.000 0.940 147 K CB 1.429 33.632 32.500 -0.495 0.000 0.983 147 K HN 1.152 nan 8.250 nan 0.000 0.475 148 G N 0.129 108.732 108.800 -0.329 0.000 3.504 148 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.157 148 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.157 148 G C 0.593 174.857 174.900 -1.059 0.000 1.245 148 G CA -0.086 44.588 45.100 -0.710 0.000 1.410 148 G HN 0.730 nan 8.290 nan 0.000 0.731 149 H N 1.361 119.399 119.070 -1.720 0.000 2.352 149 H HA 0.118 4.671 4.556 -0.004 0.000 0.299 149 H C 1.303 176.329 175.328 -0.504 0.000 1.097 149 H CA 2.700 58.018 56.048 -1.216 0.000 1.311 149 H CB -0.089 29.151 29.762 -0.869 0.000 1.377 149 H HN 0.602 nan 8.280 nan 0.000 0.504 150 T N -3.699 110.523 114.554 -0.554 0.000 2.838 150 T HA 0.182 4.530 4.350 -0.004 0.000 0.292 150 T C 0.911 175.538 174.700 -0.122 0.000 1.113 150 T CA -0.450 61.459 62.100 -0.318 0.000 1.008 150 T CB 1.566 70.169 68.868 -0.442 0.000 1.259 150 T HN 0.280 nan 8.240 nan 0.000 0.520 151 E N 0.218 120.409 120.200 -0.015 0.000 2.204 151 E HA -0.173 4.174 4.350 -0.004 0.000 0.195 151 E C 0.984 177.532 176.600 -0.086 0.000 0.990 151 E CA 1.699 57.977 56.400 -0.203 0.000 0.821 151 E CB 0.030 29.651 29.700 -0.132 0.000 0.750 151 E HN 0.731 nan 8.360 nan 0.000 0.477 152 D N -0.291 120.073 120.400 -0.059 0.000 2.407 152 D HA -0.089 4.548 4.640 -0.004 0.000 0.208 152 D C -0.028 176.320 176.300 0.079 0.000 1.083 152 D CA -0.323 53.651 54.000 -0.044 0.000 0.844 152 D CB -0.833 39.917 40.800 -0.084 0.000 0.967 152 D HN 0.212 nan 8.370 nan 0.000 0.506 153 N N 1.848 120.563 118.700 0.025 0.000 2.357 153 N HA 0.038 4.776 4.740 -0.004 0.000 0.257 153 N C 0.500 176.054 175.510 0.073 0.000 1.250 153 N CA -0.007 53.040 53.050 -0.005 0.000 0.862 153 N CB 0.822 39.196 38.487 -0.189 0.000 1.066 153 N HN 0.305 nan 8.380 nan 0.000 0.468 154 I N -1.694 118.926 120.570 0.083 0.000 2.910 154 I HA 0.654 4.822 4.170 -0.004 0.000 0.310 154 I C -0.022 176.135 176.117 0.067 0.000 1.043 154 I CA -1.391 59.955 61.300 0.076 0.000 1.053 154 I CB 1.821 39.895 38.000 0.123 0.000 1.242 154 I HN 0.403 nan 8.210 nan 0.000 0.452 155 V N 1.862 121.835 119.914 0.098 0.000 2.994 155 V HA 0.788 4.906 4.120 -0.004 0.000 0.318 155 V C -0.428 175.796 176.094 0.217 0.000 1.085 155 V CA -0.644 61.753 62.300 0.162 0.000 0.998 155 V CB 1.651 33.606 31.823 0.220 0.000 1.063 155 V HN 0.652 nan 8.190 nan 0.000 0.447 156 V N 2.769 122.796 119.914 0.189 0.000 2.656 156 V HA 0.504 4.621 4.120 -0.004 0.000 0.307 156 V C -0.865 175.361 176.094 0.220 0.000 1.051 156 V CA -0.379 62.038 62.300 0.195 0.000 0.893 156 V CB 1.837 33.731 31.823 0.119 0.000 0.999 156 V HN 1.076 nan 8.190 nan 0.000 0.426 157 W N 6.192 127.466 121.300 -0.044 0.000 2.702 157 W HA 0.655 5.312 4.660 -0.004 0.000 0.331 157 W C -1.977 174.500 176.519 -0.070 0.000 1.049 157 W CA -0.983 56.245 57.345 -0.194 0.000 1.230 157 W CB 1.872 31.069 29.460 -0.440 0.000 1.408 157 W HN 0.440 nan 8.180 nan 0.000 0.492 158 L N 8.726 129.617 121.223 -0.554 0.000 2.297 158 L HA 0.249 4.586 4.340 -0.004 0.000 0.277 158 L C -1.280 175.108 176.870 -0.802 0.000 1.040 158 L CA -1.704 52.883 54.840 -0.422 0.000 0.867 158 L CB 1.394 43.348 42.059 -0.176 0.000 1.244 158 L HN 0.244 nan 8.230 nan 0.000 0.433 159 P HA -0.122 nan 4.420 nan 0.000 0.223 159 P C 0.916 178.031 177.300 -0.308 0.000 1.151 159 P CA 0.952 63.773 63.100 -0.466 0.000 0.787 159 P CB 0.443 32.157 31.700 0.023 0.000 0.788 160 Q N -1.646 117.971 119.800 -0.304 0.000 2.369 160 Q HA -0.074 4.264 4.340 -0.004 0.000 0.206 160 Q C 0.926 176.540 176.000 -0.644 0.000 0.963 160 Q CA 1.118 56.647 55.803 -0.457 0.000 0.894 160 Q CB -0.252 28.140 28.738 -0.578 0.000 0.965 160 Q HN 0.438 nan 8.270 nan 0.000 0.475 161 Y N -1.236 118.877 120.300 -0.312 0.000 2.432 161 Y HA 0.244 4.792 4.550 -0.003 0.000 0.252 161 Y C -0.109 175.571 175.900 -0.366 0.000 1.097 161 Y CA -0.623 57.306 58.100 -0.285 0.000 1.250 161 Y CB 0.445 38.746 38.460 -0.264 0.000 1.245 161 Y HN 0.002 nan 8.280 nan 0.000 0.522 162 N N 1.347 119.744 118.700 -0.505 0.000 2.725 162 N HA -0.208 4.530 4.740 -0.004 0.000 0.251 162 N C -0.909 174.232 175.510 -0.615 0.000 1.031 162 N CA 0.228 52.806 53.050 -0.786 0.000 0.720 162 N CB -1.150 37.269 38.487 -0.113 0.000 0.930 162 N HN 0.283 nan 8.380 nan 0.000 0.543 163 I N 1.227 121.389 120.570 -0.680 0.000 2.336 163 I HA 0.317 4.485 4.170 -0.004 0.000 0.292 163 I C -0.147 175.838 176.117 -0.219 0.000 0.991 163 I CA -0.757 60.358 61.300 -0.308 0.000 1.227 163 I CB 1.446 39.303 38.000 -0.238 0.000 1.366 163 I HN 0.026 nan 8.210 nan 0.000 0.466 164 L N 8.251 129.513 121.223 0.065 0.000 2.313 164 L HA 0.499 4.837 4.340 -0.004 0.000 0.283 164 L C -0.726 176.198 176.870 0.090 0.000 1.013 164 L CA -0.380 54.579 54.840 0.198 0.000 0.816 164 L CB 1.676 43.897 42.059 0.271 0.000 1.236 164 L HN 0.275 nan 8.230 nan 0.000 0.419 165 V N 6.059 126.021 119.914 0.080 0.000 2.334 165 V HA 0.355 4.472 4.120 -0.004 0.000 0.267 165 V C 1.177 177.313 176.094 0.070 0.000 1.040 165 V CA 0.219 62.544 62.300 0.042 0.000 0.866 165 V CB 0.580 32.411 31.823 0.013 0.000 1.019 165 V HN 0.977 nan 8.190 nan 0.000 0.468 166 G N 3.069 111.907 108.800 0.064 0.000 2.494 166 G HA2 0.368 4.325 3.960 -0.004 0.000 0.216 166 G HA3 0.368 4.325 3.960 -0.004 0.000 0.216 166 G C 0.972 175.902 174.900 0.051 0.000 1.140 166 G CA 0.693 45.843 45.100 0.082 0.000 0.801 166 G HN 1.250 nan 8.290 nan 0.000 0.536 167 G N 0.735 109.542 108.800 0.012 0.000 2.578 167 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.275 167 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.275 167 G C 0.443 175.332 174.900 -0.018 0.000 1.271 167 G CA 0.350 45.441 45.100 -0.015 0.000 0.941 167 G HN 0.208 nan 8.290 nan 0.000 0.564 168 D N 0.101 120.458 120.400 -0.072 0.000 2.349 168 D HA 0.071 4.708 4.640 -0.004 0.000 0.224 168 D C 2.364 178.584 176.300 -0.134 0.000 1.029 168 D CA 0.400 54.278 54.000 -0.203 0.000 0.879 168 D CB 0.207 40.605 40.800 -0.670 0.000 0.906 168 D HN 0.276 nan 8.370 nan 0.000 0.528 169 L N 0.277 121.475 121.223 -0.042 0.000 2.201 169 L HA -0.059 4.278 4.340 -0.004 0.000 0.212 169 L C 0.345 177.474 176.870 0.432 0.000 1.105 169 L CA 0.994 55.898 54.840 0.107 0.000 0.775 169 L CB 0.351 42.409 42.059 -0.001 0.000 0.913 169 L HN -0.260 nan 8.230 nan 0.000 0.440 170 V N 1.158 121.222 119.914 0.250 0.000 2.487 170 V HA 0.379 4.496 4.120 -0.004 0.000 0.298 170 V C -0.214 175.993 176.094 0.190 0.000 1.028 170 V CA -1.095 61.336 62.300 0.218 0.000 0.860 170 V CB 1.498 33.415 31.823 0.156 0.000 0.991 170 V HN -0.044 nan 8.190 nan 0.000 0.427 171 K N 2.306 122.811 120.400 0.176 0.000 2.098 171 K HA 0.520 4.837 4.320 -0.004 0.000 0.261 171 K C 0.489 177.212 176.600 0.205 0.000 0.987 171 K CA -0.263 56.129 56.287 0.175 0.000 0.916 171 K CB 1.726 34.295 32.500 0.115 0.000 1.039 171 K HN 0.830 nan 8.250 nan 0.000 0.455 172 S N -0.522 115.289 115.700 0.185 0.000 2.608 172 S HA 0.000 4.468 4.470 -0.004 0.000 0.261 172 S C 1.368 176.040 174.600 0.121 0.000 1.314 172 S CA -0.051 58.231 58.200 0.137 0.000 0.992 172 S CB 0.948 64.209 63.200 0.103 0.000 0.935 172 S HN 0.599 nan 8.310 nan 0.000 0.564 173 T N 0.677 115.217 114.554 -0.023 0.000 2.833 173 T HA -0.130 4.217 4.350 -0.004 0.000 0.269 173 T C 1.878 176.373 174.700 -0.341 0.000 1.054 173 T CA 1.988 63.930 62.100 -0.263 0.000 1.135 173 T CB -1.017 67.756 68.868 -0.158 0.000 0.869 173 T HN 0.879 nan 8.240 nan 0.000 0.466 174 S N 0.272 115.913 115.700 -0.098 0.000 2.528 174 S HA 0.493 4.960 4.470 -0.004 0.000 0.219 174 S C 0.949 175.582 174.600 0.057 0.000 0.985 174 S CA 0.205 58.384 58.200 -0.035 0.000 0.914 174 S CB -0.226 62.972 63.200 -0.003 0.000 0.776 174 S HN 0.585 nan 8.310 nan 0.000 0.526 175 A N 1.709 124.616 122.820 0.145 0.000 2.440 175 A HA 0.513 4.830 4.320 -0.004 0.000 0.251 175 A C 0.792 178.511 177.584 0.226 0.000 1.089 175 A CA -0.442 51.699 52.037 0.173 0.000 0.779 175 A CB 0.307 19.413 19.000 0.177 0.000 1.022 175 A HN 0.265 nan 8.150 nan 0.000 0.492 176 K N 1.152 121.620 120.400 0.113 0.000 2.413 176 K HA 0.204 4.522 4.320 -0.004 0.000 0.204 176 K C -0.632 175.978 176.600 0.017 0.000 1.041 176 K CA 0.110 56.441 56.287 0.073 0.000 1.082 176 K CB 0.646 33.181 32.500 0.059 0.000 0.871 176 K HN 0.756 nan 8.250 nan 0.000 0.535 177 D N 0.331 120.742 120.400 0.019 0.000 2.879 177 D HA 0.243 4.880 4.640 -0.004 0.000 0.236 177 D C 0.630 176.937 176.300 0.011 0.000 1.171 177 D CA -0.437 53.569 54.000 0.009 0.000 0.868 177 D CB 1.952 42.769 40.800 0.028 0.000 1.598 177 D HN -0.157 nan 8.370 nan 0.000 0.497 178 L N 2.335 123.557 121.223 -0.001 0.000 2.478 178 L HA 0.213 4.551 4.340 -0.004 0.000 0.223 178 L C 1.591 178.586 176.870 0.209 0.000 1.140 178 L CA 0.761 55.619 54.840 0.031 0.000 0.842 178 L CB -0.615 41.402 42.059 -0.070 0.000 0.953 178 L HN 0.748 nan 8.230 nan 0.000 0.452 179 G N 0.498 109.390 108.800 0.154 0.000 2.542 179 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.235 179 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.235 179 G C -0.191 174.831 174.900 0.204 0.000 1.286 179 G CA -0.290 44.917 45.100 0.179 0.000 0.904 179 G HN 0.241 nan 8.290 nan 0.000 0.577 180 N N 0.724 119.563 118.700 0.231 0.000 2.452 180 N HA 0.275 5.012 4.740 -0.004 0.000 0.266 180 N C 1.317 176.934 175.510 0.179 0.000 1.175 180 N CA 0.633 53.783 53.050 0.168 0.000 0.945 180 N CB 1.170 39.737 38.487 0.134 0.000 1.063 180 N HN 1.428 nan 8.380 nan 0.000 0.472 181 V N 1.562 121.551 119.914 0.125 0.000 3.319 181 V HA 0.374 4.491 4.120 -0.004 0.000 0.317 181 V C 1.674 177.780 176.094 0.020 0.000 1.411 181 V CA 0.351 62.716 62.300 0.108 0.000 1.112 181 V CB -0.290 31.622 31.823 0.149 0.000 1.031 181 V HN 0.538 nan 8.190 nan 0.000 0.448 182 A N 0.676 123.504 122.820 0.013 0.000 1.972 182 A HA -0.126 4.192 4.320 -0.004 0.000 0.219 182 A C 1.673 179.228 177.584 -0.049 0.000 1.169 182 A CA 2.125 54.154 52.037 -0.014 0.000 0.635 182 A CB -0.371 18.631 19.000 0.005 0.000 0.810 182 A HN 0.547 nan 8.150 nan 0.000 0.446 183 D N -0.825 119.553 120.400 -0.035 0.000 2.363 183 D HA 0.418 5.055 4.640 -0.004 0.000 0.214 183 D C 0.515 176.722 176.300 -0.156 0.000 1.093 183 D CA 0.605 54.574 54.000 -0.052 0.000 0.837 183 D CB 0.279 41.136 40.800 0.097 0.000 0.948 183 D HN 0.424 nan 8.370 nan 0.000 0.507 184 A N 0.076 122.786 122.820 -0.184 0.000 2.271 184 A HA 0.492 4.809 4.320 -0.004 0.000 0.288 184 A C -0.936 176.466 177.584 -0.303 0.000 1.094 184 A CA -0.324 51.621 52.037 -0.152 0.000 0.828 184 A CB 0.460 19.478 19.000 0.030 0.000 1.091 184 A HN 0.073 nan 8.150 nan 0.000 0.493 185 Y N 1.490 121.778 120.300 -0.020 0.000 2.863 185 Y HA 0.312 4.859 4.550 -0.005 0.000 0.348 185 Y C 1.045 177.040 175.900 0.158 0.000 1.028 185 Y CA -0.460 57.662 58.100 0.037 0.000 1.213 185 Y CB 0.995 39.446 38.460 -0.015 0.000 1.120 185 Y HN 0.304 nan 8.280 nan 0.000 0.598 186 V N 1.223 121.293 119.914 0.260 0.000 2.358 186 V HA -0.293 3.824 4.120 -0.004 0.000 0.246 186 V C 1.474 177.711 176.094 0.238 0.000 1.047 186 V CA 2.173 64.667 62.300 0.323 0.000 1.035 186 V CB -0.314 31.617 31.823 0.180 0.000 0.658 186 V HN 0.695 nan 8.190 nan 0.000 0.452 187 N N 0.026 118.825 118.700 0.166 0.000 2.166 187 N HA -0.170 4.568 4.740 -0.004 0.000 0.186 187 N C 1.803 177.397 175.510 0.141 0.000 1.019 187 N CA 1.361 54.485 53.050 0.123 0.000 0.856 187 N CB -0.109 38.434 38.487 0.093 0.000 0.993 187 N HN 0.576 nan 8.380 nan 0.000 0.426 188 E N -0.890 119.420 120.200 0.183 0.000 2.299 188 E HA -0.108 4.239 4.350 -0.004 0.000 0.193 188 E C 1.167 177.875 176.600 0.181 0.000 0.998 188 E CA 0.093 56.576 56.400 0.138 0.000 0.851 188 E CB -0.017 29.744 29.700 0.101 0.000 0.795 188 E HN 0.464 nan 8.360 nan 0.000 0.492 189 W N 1.720 123.035 121.300 0.025 0.000 2.363 189 W HA -0.113 4.544 4.660 -0.005 0.000 0.296 189 W C 1.978 178.489 176.519 -0.012 0.000 1.212 189 W CA 1.297 58.647 57.345 0.008 0.000 1.260 189 W CB -0.449 29.030 29.460 0.033 0.000 1.131 189 W HN -0.047 nan 8.180 nan 0.000 0.530 190 S N -0.145 115.691 115.700 0.226 0.000 2.356 190 S HA -0.191 4.276 4.470 -0.004 0.000 0.223 190 S C 1.794 176.447 174.600 0.087 0.000 1.032 190 S CA 2.236 60.491 58.200 0.092 0.000 1.005 190 S CB -0.778 62.437 63.200 0.024 0.000 0.867 190 S HN 0.229 nan 8.310 nan 0.000 0.449 191 T N 2.002 116.599 114.554 0.071 0.000 2.759 191 T HA -0.067 4.281 4.350 -0.004 0.000 0.269 191 T C 2.130 176.839 174.700 0.015 0.000 1.042 191 T CA 1.471 63.589 62.100 0.031 0.000 1.140 191 T CB -0.356 68.521 68.868 0.014 0.000 0.864 191 T HN 0.334 nan 8.240 nan 0.000 0.455 192 S N 0.987 116.698 115.700 0.017 0.000 2.368 192 S HA 0.029 4.497 4.470 -0.004 0.000 0.224 192 S C 2.027 176.634 174.600 0.013 0.000 1.029 192 S CA 0.828 58.993 58.200 -0.058 0.000 0.988 192 S CB -0.354 62.768 63.200 -0.130 0.000 0.838 192 S HN 0.432 nan 8.310 nan 0.000 0.462 193 I N 1.654 122.294 120.570 0.116 0.000 2.226 193 I HA -0.150 4.018 4.170 -0.004 0.000 0.245 193 I C 2.511 178.675 176.117 0.077 0.000 1.100 193 I CA 1.037 62.412 61.300 0.125 0.000 1.374 193 I CB -0.332 37.762 38.000 0.156 0.000 1.057 193 I HN 0.211 nan 8.210 nan 0.000 0.413 194 E N 0.887 121.119 120.200 0.052 0.000 2.118 194 E HA -0.197 4.150 4.350 -0.004 0.000 0.195 194 E C 1.804 178.416 176.600 0.019 0.000 0.992 194 E CA 1.037 57.454 56.400 0.028 0.000 0.804 194 E CB -0.427 29.283 29.700 0.016 0.000 0.741 194 E HN 0.528 nan 8.360 nan 0.000 0.458 195 N N 0.481 119.197 118.700 0.028 0.000 2.188 195 N HA -0.107 4.631 4.740 -0.004 0.000 0.184 195 N C 2.019 177.584 175.510 0.092 0.000 1.018 195 N CA 0.684 53.766 53.050 0.054 0.000 0.858 195 N CB -0.326 38.203 38.487 0.070 0.000 0.989 195 N HN 0.019 nan 8.380 nan 0.000 0.426 196 V N 1.477 121.472 119.914 0.134 0.000 2.307 196 V HA -0.127 3.990 4.120 -0.004 0.000 0.245 196 V C 2.367 178.472 176.094 0.019 0.000 1.045 196 V CA 1.058 63.453 62.300 0.158 0.000 1.024 196 V CB -0.518 31.443 31.823 0.230 0.000 0.651 196 V HN 0.197 nan 8.190 nan 0.000 0.449 197 L N -0.509 120.734 121.223 0.034 0.000 2.083 197 L HA -0.196 4.141 4.340 -0.004 0.000 0.209 197 L C 2.594 179.425 176.870 -0.065 0.000 1.083 197 L CA 1.654 56.500 54.840 0.009 0.000 0.752 197 L CB -0.547 41.527 42.059 0.025 0.000 0.899 197 L HN 0.275 nan 8.230 nan 0.000 0.433 198 K N -0.475 119.867 120.400 -0.098 0.000 2.103 198 K HA -0.153 4.165 4.320 -0.004 0.000 0.204 198 K C 2.263 178.708 176.600 -0.259 0.000 1.052 198 K CA 0.874 57.080 56.287 -0.135 0.000 0.945 198 K CB -0.038 32.398 32.500 -0.106 0.000 0.722 198 K HN 0.187 nan 8.250 nan 0.000 0.443 199 R N 0.083 120.313 120.500 -0.449 0.000 2.073 199 R HA -0.082 4.256 4.340 -0.004 0.000 0.229 199 R C -0.010 175.776 176.300 -0.856 0.000 1.120 199 R CA 1.133 56.742 56.100 -0.819 0.000 0.967 199 R CB 0.209 29.646 30.300 -1.439 0.000 0.862 199 R HN 0.032 nan 8.270 nan 0.000 0.436 200 Y N -0.358 119.688 120.300 -0.423 0.000 2.721 200 Y HA 0.331 4.879 4.550 -0.004 0.000 0.328 200 Y C 1.129 176.892 175.900 -0.228 0.000 1.003 200 Y CA -0.484 57.290 58.100 -0.543 0.000 1.275 200 Y CB 0.819 38.690 38.460 -0.981 0.000 1.097 200 Y HN 0.032 nan 8.280 nan 0.000 0.514 201 R N 1.818 122.304 120.500 -0.022 0.000 2.092 201 R HA -0.046 4.292 4.340 -0.004 0.000 0.231 201 R C 0.086 176.435 176.300 0.082 0.000 1.119 201 R CA 1.566 57.678 56.100 0.019 0.000 0.970 201 R CB -0.898 29.406 30.300 0.006 0.000 0.864 201 R HN 0.662 nan 8.270 nan 0.000 0.440 202 N N -0.777 118.011 118.700 0.148 0.000 2.407 202 N HA 0.570 5.307 4.740 -0.004 0.000 0.277 202 N C -1.373 174.315 175.510 0.297 0.000 0.995 202 N CA -0.305 52.850 53.050 0.175 0.000 0.903 202 N CB 2.104 40.681 38.487 0.150 0.000 1.218 202 N HN 0.300 nan 8.380 nan 0.000 0.487 203 I N 1.626 122.341 120.570 0.241 0.000 2.498 203 I HA 0.314 4.482 4.170 -0.004 0.000 0.290 203 I C 0.191 176.402 176.117 0.157 0.000 1.032 203 I CA -0.696 60.780 61.300 0.293 0.000 1.073 203 I CB 2.006 40.166 38.000 0.267 0.000 1.251 203 I HN 0.510 nan 8.210 nan 0.000 0.426 204 N N 3.532 122.296 118.700 0.105 0.000 2.349 204 N HA 0.232 4.970 4.740 -0.004 0.000 0.180 204 N C 0.130 175.657 175.510 0.028 0.000 1.024 204 N CA 0.508 53.584 53.050 0.043 0.000 0.869 204 N CB 0.540 39.030 38.487 0.005 0.000 1.022 204 N HN 0.688 nan 8.380 nan 0.000 0.433 205 A N 0.084 122.916 122.820 0.020 0.000 2.515 205 A HA 0.677 4.994 4.320 -0.004 0.000 0.298 205 A C -1.261 176.345 177.584 0.037 0.000 1.059 205 A CA -0.474 51.570 52.037 0.011 0.000 0.698 205 A CB 1.721 20.701 19.000 -0.033 0.000 1.289 205 A HN -0.128 nan 8.150 nan 0.000 0.404 206 V N 1.939 121.879 119.914 0.045 0.000 2.444 206 V HA 0.413 4.531 4.120 -0.004 0.000 0.294 206 V C -0.481 175.634 176.094 0.036 0.000 1.022 206 V CA -0.571 61.767 62.300 0.063 0.000 0.850 206 V CB 1.649 33.527 31.823 0.090 0.000 0.992 206 V HN 0.675 nan 8.190 nan 0.000 0.426 207 V N 8.083 128.010 119.914 0.021 0.000 2.348 207 V HA 0.336 4.454 4.120 -0.004 0.000 0.270 207 V C -1.821 174.278 176.094 0.009 0.000 1.037 207 V CA -1.494 60.804 62.300 -0.003 0.000 0.872 207 V CB 1.293 33.093 31.823 -0.038 0.000 1.002 207 V HN 0.713 nan 8.190 nan 0.000 0.464 208 P HA 0.181 nan 4.420 nan 0.000 0.276 208 P C 1.046 178.327 177.300 -0.030 0.000 1.252 208 P CA -0.105 63.016 63.100 0.034 0.000 0.802 208 P CB 1.360 33.106 31.700 0.076 0.000 1.035 209 G N 0.111 108.882 108.800 -0.049 0.000 2.442 209 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.219 209 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.219 209 G C 0.475 175.077 174.900 -0.497 0.000 1.141 209 G CA 0.795 45.749 45.100 -0.245 0.000 0.763 209 G HN 0.635 nan 8.290 nan 0.000 0.554 210 H N -1.010 118.089 119.070 0.048 0.000 2.771 210 H HA 0.513 5.066 4.556 -0.005 0.000 0.361 210 H C 0.543 175.913 175.328 0.071 0.000 1.108 210 H CA -0.081 56.013 56.048 0.077 0.000 1.201 210 H CB 1.641 31.472 29.762 0.115 0.000 1.681 210 H HN 0.539 nan 8.280 nan 0.000 0.534 211 G N 2.190 111.089 108.800 0.165 0.000 2.549 211 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.404 211 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.404 211 G C -0.885 174.056 174.900 0.068 0.000 1.292 211 G CA -0.972 44.196 45.100 0.115 0.000 0.935 211 G HN 0.561 nan 8.290 nan 0.000 0.512 212 E N -0.739 119.493 120.200 0.053 0.000 2.354 212 E HA 0.435 4.782 4.350 -0.004 0.000 0.269 212 E C 0.650 177.265 176.600 0.025 0.000 1.036 212 E CA -0.591 55.829 56.400 0.032 0.000 0.876 212 E CB 1.603 31.317 29.700 0.023 0.000 1.009 212 E HN 0.503 nan 8.360 nan 0.000 0.416 213 V N 2.477 122.398 119.914 0.012 0.000 2.763 213 V HA 0.212 4.329 4.120 -0.004 0.000 0.306 213 V C 0.861 176.960 176.094 0.008 0.000 1.059 213 V CA 0.964 63.267 62.300 0.005 0.000 1.138 213 V CB 0.848 32.664 31.823 -0.012 0.000 0.940 213 V HN 0.877 nan 8.190 nan 0.000 0.489 214 G N 3.293 112.102 108.800 0.016 0.000 3.195 214 G HA2 0.705 4.662 3.960 -0.004 0.000 0.217 214 G HA3 0.705 4.662 3.960 -0.004 0.000 0.217 214 G C -1.172 173.745 174.900 0.028 0.000 1.166 214 G CA 0.110 45.221 45.100 0.019 0.000 0.812 214 G HN 0.732 nan 8.290 nan 0.000 0.617 215 D N -1.654 118.769 120.400 0.038 0.000 2.846 215 D HA 0.250 4.887 4.640 -0.004 0.000 0.273 215 D C 1.167 177.510 176.300 0.072 0.000 1.145 215 D CA -0.675 53.357 54.000 0.052 0.000 1.091 215 D CB 0.772 41.597 40.800 0.042 0.000 1.364 215 D HN 0.409 nan 8.370 nan 0.000 0.613 216 K N -0.502 119.947 120.400 0.081 0.000 2.218 216 K HA -0.117 4.201 4.320 -0.004 0.000 0.205 216 K C 1.861 178.509 176.600 0.080 0.000 1.046 216 K CA 1.702 58.043 56.287 0.090 0.000 0.933 216 K CB -0.896 31.656 32.500 0.086 0.000 0.728 216 K HN 0.512 nan 8.250 nan 0.000 0.454 217 G N 1.298 110.137 108.800 0.066 0.000 2.485 217 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.221 217 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.221 217 G C 1.392 176.348 174.900 0.095 0.000 1.115 217 G CA 0.673 45.812 45.100 0.065 0.000 0.751 217 G HN 0.238 nan 8.290 nan 0.000 0.567 218 L N -0.371 120.911 121.223 0.097 0.000 2.083 218 L HA -0.010 4.327 4.340 -0.004 0.000 0.209 218 L C 2.873 179.829 176.870 0.143 0.000 1.083 218 L CA 0.554 55.475 54.840 0.135 0.000 0.752 218 L CB -0.417 41.711 42.059 0.114 0.000 0.899 218 L HN 0.226 nan 8.230 nan 0.000 0.433 219 L N -0.493 120.799 121.223 0.116 0.000 2.056 219 L HA -0.219 4.119 4.340 -0.004 0.000 0.207 219 L C 2.508 179.422 176.870 0.073 0.000 1.078 219 L CA 1.149 56.050 54.840 0.102 0.000 0.749 219 L CB -0.440 41.682 42.059 0.104 0.000 0.901 219 L HN 0.241 nan 8.230 nan 0.000 0.433 220 L N -1.115 120.155 121.223 0.078 0.000 2.093 220 L HA -0.226 4.111 4.340 -0.004 0.000 0.208 220 L C 2.699 179.607 176.870 0.063 0.000 1.085 220 L CA 1.064 55.938 54.840 0.058 0.000 0.755 220 L CB -0.757 41.337 42.059 0.060 0.000 0.904 220 L HN 0.321 nan 8.230 nan 0.000 0.435 221 H N 0.138 119.208 119.070 -0.001 0.000 2.353 221 H HA -0.145 4.408 4.556 -0.004 0.000 0.300 221 H C 2.142 177.445 175.328 -0.042 0.000 1.090 221 H CA 2.126 58.165 56.048 -0.014 0.000 1.327 221 H CB -0.117 29.644 29.762 -0.001 0.000 1.383 221 H HN 0.094 nan 8.280 nan 0.000 0.508 222 T N 0.863 115.327 114.554 -0.150 0.000 2.777 222 T HA -0.074 4.274 4.350 -0.004 0.000 0.266 222 T C 2.289 176.810 174.700 -0.299 0.000 1.040 222 T CA 1.241 63.178 62.100 -0.272 0.000 1.141 222 T CB -0.301 68.503 68.868 -0.106 0.000 0.868 222 T HN 0.234 nan 8.240 nan 0.000 0.444 223 L N 0.995 122.117 121.223 -0.167 0.000 2.079 223 L HA -0.149 4.188 4.340 -0.004 0.000 0.210 223 L C 2.580 179.355 176.870 -0.158 0.000 1.081 223 L CA 1.248 56.001 54.840 -0.145 0.000 0.752 223 L CB -0.502 41.521 42.059 -0.060 0.000 0.896 223 L HN 0.199 nan 8.230 nan 0.000 0.433 224 D N 0.235 120.544 120.400 -0.151 0.000 2.117 224 D HA -0.151 4.487 4.640 -0.004 0.000 0.198 224 D C 2.319 178.509 176.300 -0.184 0.000 0.982 224 D CA 1.155 55.079 54.000 -0.126 0.000 0.828 224 D CB -0.009 40.750 40.800 -0.069 0.000 0.967 224 D HN 0.199 nan 8.370 nan 0.000 0.464 225 L N -0.088 120.949 121.223 -0.309 0.000 2.079 225 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 225 L C 2.463 179.174 176.870 -0.265 0.000 1.081 225 L CA 0.613 55.272 54.840 -0.303 0.000 0.752 225 L CB -0.307 41.509 42.059 -0.406 0.000 0.896 225 L HN 0.109 nan 8.230 nan 0.000 0.433 226 L N -0.811 120.226 121.223 -0.309 0.000 2.465 226 L HA -0.063 4.275 4.340 -0.004 0.000 0.224 226 L C 1.400 178.178 176.870 -0.154 0.000 1.145 226 L CA 0.398 55.071 54.840 -0.278 0.000 0.834 226 L CB -0.318 41.536 42.059 -0.342 0.000 0.944 226 L HN 0.156 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.325 120.400 -0.124 0.000 2.780 227 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 227 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 227 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543