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 2zxu_1_A DATA FIRST_RESID 9 DATA SEQUENCE LPKAIFLMGP TASGKTALAI ELRKILPVEL ISVDSALIYK GMDIGTAKPN DATA SEQUENCE AEELLAAPHR LLDIRDPSQA YSAADFRRDA LAEMADITAA GRIPLLVGGT DATA SEQUENCE MLYFKALLEG LSPLPSADPE VRARIEQQAA EQGWESLHRQ LQEVDPVAAA DATA SEQUENCE RIHPNDPQRL SRALEVFFIS GKTLTELTQT SGDALPYQVH QFAIAPASRE DATA SEQUENCE LLHQRIEQRF HQMLASGFEA EVRALFARGD LHTDLPSIRC VGYRQMWSYL DATA SEQUENCE EGEISYDEMV YRGVCATRQL AKRQITWLRG WEGVHWLDSE KPEQARDEVL DATA SEQUENCE QVVGAI 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.799 176.870 -0.118 0.000 1.165 9 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 9 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 10 P HA 0.344 nan 4.420 nan 0.000 0.272 10 P C -0.550 176.780 177.300 0.050 0.000 1.230 10 P CA 0.209 63.250 63.100 -0.098 0.000 0.788 10 P CB 0.654 32.239 31.700 -0.191 0.000 0.949 11 K N 0.713 121.155 120.400 0.070 0.000 2.087 11 K HA 0.811 5.131 4.320 -0.000 0.000 0.255 11 K C -0.349 176.309 176.600 0.097 0.000 0.988 11 K CA -0.523 55.774 56.287 0.016 0.000 0.915 11 K CB 0.868 33.315 32.500 -0.088 0.000 1.043 11 K HN 0.539 nan 8.250 nan 0.000 0.457 12 A N 1.141 123.953 122.820 -0.013 0.000 2.608 12 A HA 0.711 5.031 4.320 -0.000 0.000 0.292 12 A C -1.461 176.115 177.584 -0.012 0.000 1.066 12 A CA -0.750 51.286 52.037 -0.002 0.000 0.676 12 A CB 0.909 19.875 19.000 -0.057 0.000 1.277 12 A HN 0.557 nan 8.150 nan 0.000 0.413 13 I N 0.797 121.440 120.570 0.123 0.000 2.608 13 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 13 I C -1.442 174.971 176.117 0.493 0.000 1.049 13 I CA -0.484 60.959 61.300 0.238 0.000 1.063 13 I CB 1.990 40.132 38.000 0.237 0.000 1.248 13 I HN 0.483 nan 8.210 nan 0.000 0.424 14 F N 5.917 125.956 119.950 0.149 0.000 2.426 14 F HA 0.446 4.972 4.527 -0.000 0.000 0.348 14 F C -0.178 175.651 175.800 0.049 0.000 1.124 14 F CA -1.066 56.985 58.000 0.086 0.000 1.008 14 F CB 1.632 40.583 39.000 -0.082 0.000 1.139 14 F HN 0.192 nan 8.300 nan 0.000 0.452 15 L N 6.281 127.608 121.223 0.173 0.000 2.356 15 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 15 L C -0.935 175.883 176.870 -0.087 0.000 1.029 15 L CA -0.046 54.829 54.840 0.058 0.000 0.897 15 L CB 0.432 42.519 42.059 0.046 0.000 1.256 15 L HN 0.620 nan 8.230 nan 0.000 0.444 16 M N 2.651 122.071 119.600 -0.300 0.000 2.649 16 M HA 0.839 5.319 4.480 -0.000 0.000 0.294 16 M C 0.354 176.492 176.300 -0.270 0.000 1.206 16 M CA -0.626 54.418 55.300 -0.427 0.000 0.928 16 M CB 1.972 34.045 32.600 -0.878 0.000 1.571 16 M HN 0.524 nan 8.290 nan 0.000 0.501 17 G N 0.203 108.874 108.800 -0.216 0.000 2.350 17 G HA2 0.304 4.264 3.960 -0.000 0.000 0.304 17 G HA3 0.304 4.264 3.960 -0.000 0.000 0.304 17 G C -3.477 171.401 174.900 -0.037 0.000 1.421 17 G CA -0.949 44.086 45.100 -0.108 0.000 0.934 17 G HN 0.407 nan 8.290 nan 0.000 0.632 18 P HA 0.381 nan 4.420 nan 0.000 0.289 18 P C 0.199 177.517 177.300 0.029 0.000 1.299 18 P CA -0.088 63.035 63.100 0.038 0.000 0.766 18 P CB 0.804 32.547 31.700 0.071 0.000 1.226 19 T N -0.859 113.715 114.554 0.033 0.000 2.919 19 T HA 0.362 4.711 4.350 -0.000 0.000 0.302 19 T C 0.728 175.449 174.700 0.035 0.000 1.031 19 T CA 0.958 63.075 62.100 0.028 0.000 1.127 19 T CB -1.208 67.676 68.868 0.026 0.000 0.952 19 T HN 0.616 nan 8.240 nan 0.000 0.540 20 A N 3.117 125.954 122.820 0.028 0.000 2.925 20 A HA -0.142 4.178 4.320 -0.000 0.000 0.265 20 A C 1.377 178.982 177.584 0.034 0.000 1.419 20 A CA 1.242 53.298 52.037 0.032 0.000 0.807 20 A CB -2.473 16.552 19.000 0.042 0.000 1.043 20 A HN 1.596 nan 8.150 nan 0.000 0.600 21 S N -1.366 114.352 115.700 0.031 0.000 2.554 21 S HA 0.462 4.932 4.470 -0.000 0.000 0.226 21 S C 1.862 176.476 174.600 0.025 0.000 0.980 21 S CA 1.139 59.359 58.200 0.034 0.000 0.939 21 S CB 0.153 63.377 63.200 0.041 0.000 0.832 21 S HN 2.486 nan 8.310 nan 0.000 0.486 22 G N 1.813 110.624 108.800 0.019 0.000 2.143 22 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 22 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 22 G C 0.714 175.619 174.900 0.008 0.000 0.991 22 G CA 0.557 45.664 45.100 0.013 0.000 0.689 22 G HN 0.529 nan 8.290 nan 0.000 0.522 23 K N -0.584 119.821 120.400 0.008 0.000 2.032 23 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 23 K C 2.696 179.307 176.600 0.019 0.000 1.048 23 K CA 1.964 58.254 56.287 0.005 0.000 0.927 23 K CB -0.299 32.206 32.500 0.008 0.000 0.712 23 K HN 0.407 nan 8.250 nan 0.000 0.441 24 T N 0.980 115.557 114.554 0.038 0.000 2.708 24 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 24 T C 1.973 176.703 174.700 0.050 0.000 1.037 24 T CA 1.388 63.531 62.100 0.071 0.000 1.146 24 T CB -0.341 68.567 68.868 0.067 0.000 0.865 24 T HN 0.343 nan 8.240 nan 0.000 0.435 25 A N 1.623 124.459 122.820 0.026 0.000 1.873 25 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 25 A C 2.314 179.900 177.584 0.002 0.000 1.193 25 A CA 1.372 53.418 52.037 0.015 0.000 0.629 25 A CB -1.048 17.956 19.000 0.008 0.000 0.826 25 A HN 0.465 nan 8.150 nan 0.000 0.447 26 L N -0.898 120.319 121.223 -0.010 0.000 2.079 26 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 26 L C 2.844 179.687 176.870 -0.044 0.000 1.081 26 L CA 1.705 56.524 54.840 -0.035 0.000 0.752 26 L CB -0.632 41.397 42.059 -0.051 0.000 0.896 26 L HN 0.469 nan 8.230 nan 0.000 0.433 27 A N 0.463 123.266 122.820 -0.028 0.000 1.898 27 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 27 A C 2.070 179.629 177.584 -0.042 0.000 1.181 27 A CA 1.814 53.826 52.037 -0.042 0.000 0.620 27 A CB -0.611 18.368 19.000 -0.036 0.000 0.819 27 A HN 0.592 nan 8.150 nan 0.000 0.442 28 I N -1.355 119.209 120.570 -0.011 0.000 2.439 28 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 28 I C 1.830 177.938 176.117 -0.014 0.000 1.139 28 I CA 2.400 63.697 61.300 -0.004 0.000 1.438 28 I CB -0.376 37.644 38.000 0.033 0.000 1.085 28 I HN 0.229 nan 8.210 nan 0.000 0.427 29 E N 0.691 120.880 120.200 -0.018 0.000 2.153 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 29 E C 1.900 178.479 176.600 -0.034 0.000 0.988 29 E CA 1.225 57.611 56.400 -0.023 0.000 0.811 29 E CB -0.307 29.378 29.700 -0.026 0.000 0.746 29 E HN 0.464 nan 8.360 nan 0.000 0.466 30 L N 0.657 121.851 121.223 -0.048 0.000 2.056 30 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 30 L C 2.238 179.082 176.870 -0.044 0.000 1.078 30 L CA 1.411 56.215 54.840 -0.059 0.000 0.749 30 L CB -0.724 41.286 42.059 -0.081 0.000 0.901 30 L HN 0.105 nan 8.230 nan 0.000 0.433 31 R N -0.016 120.460 120.500 -0.040 0.000 2.170 31 R HA -0.196 4.143 4.340 -0.000 0.000 0.242 31 R C 2.126 178.412 176.300 -0.022 0.000 1.145 31 R CA 1.090 57.170 56.100 -0.033 0.000 0.984 31 R CB -0.233 30.048 30.300 -0.032 0.000 0.869 31 R HN 0.430 nan 8.270 nan 0.000 0.455 32 K N -0.204 120.184 120.400 -0.021 0.000 2.057 32 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 32 K C 1.935 178.527 176.600 -0.015 0.000 1.050 32 K CA 1.281 57.559 56.287 -0.015 0.000 0.935 32 K CB -0.078 32.414 32.500 -0.014 0.000 0.715 32 K HN 0.120 nan 8.250 nan 0.000 0.439 33 I N 0.037 120.595 120.570 -0.019 0.000 4.018 33 I HA 0.130 4.300 4.170 -0.000 0.000 0.337 33 I C -0.906 175.202 176.117 -0.015 0.000 1.327 33 I CA -0.013 61.278 61.300 -0.016 0.000 1.100 33 I CB 0.707 38.696 38.000 -0.018 0.000 1.025 33 I HN -0.130 nan 8.210 nan 0.000 0.396 34 L N 2.169 123.381 121.223 -0.019 0.000 2.362 34 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 34 L C -2.242 174.621 176.870 -0.013 0.000 1.002 34 L CA -1.767 53.064 54.840 -0.015 0.000 0.818 34 L CB 1.458 43.505 42.059 -0.020 0.000 1.298 34 L HN -0.089 nan 8.230 nan 0.000 0.420 35 P HA 0.094 nan 4.420 nan 0.000 0.225 35 P C -0.577 176.719 177.300 -0.006 0.000 1.768 35 P CA 0.032 63.129 63.100 -0.005 0.000 0.943 35 P CB -0.109 31.591 31.700 -0.001 0.000 1.936 36 V N -1.920 117.986 119.914 -0.013 0.000 2.850 36 V HA 0.648 4.768 4.120 -0.000 0.000 0.315 36 V C -0.190 175.888 176.094 -0.027 0.000 1.064 36 V CA -0.854 61.437 62.300 -0.016 0.000 0.979 36 V CB 2.596 34.408 31.823 -0.019 0.000 1.039 36 V HN -0.106 nan 8.190 nan 0.000 0.452 37 E N 2.257 122.439 120.200 -0.029 0.000 2.187 37 E HA 0.572 4.921 4.350 -0.000 0.000 0.268 37 E C -1.319 175.240 176.600 -0.069 0.000 0.896 37 E CA -0.685 55.688 56.400 -0.043 0.000 0.766 37 E CB 2.009 31.692 29.700 -0.027 0.000 1.142 37 E HN 0.646 nan 8.360 nan 0.000 0.408 38 L N 3.358 124.506 121.223 -0.124 0.000 2.305 38 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 38 L C 0.054 176.838 176.870 -0.144 0.000 1.085 38 L CA 0.079 54.798 54.840 -0.201 0.000 0.813 38 L CB 0.414 42.187 42.059 -0.476 0.000 1.157 38 L HN 0.416 nan 8.230 nan 0.000 0.436 39 I N 1.685 122.204 120.570 -0.085 0.000 2.447 39 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 39 I C -0.001 176.131 176.117 0.024 0.000 1.023 39 I CA -0.497 60.791 61.300 -0.019 0.000 1.083 39 I CB 1.978 39.968 38.000 -0.018 0.000 1.245 39 I HN 0.516 nan 8.210 nan 0.000 0.434 40 S N 5.156 120.904 115.700 0.080 0.000 2.528 40 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 40 S C -0.241 174.388 174.600 0.048 0.000 1.297 40 S CA -0.335 57.918 58.200 0.088 0.000 1.052 40 S CB 0.574 63.838 63.200 0.106 0.000 0.917 40 S HN 0.382 nan 8.310 nan 0.000 0.492 41 V N 6.224 126.068 119.914 -0.117 0.000 2.225 41 V HA 0.438 4.558 4.120 -0.000 0.000 0.264 41 V C -0.410 175.441 176.094 -0.406 0.000 1.067 41 V CA -0.564 61.475 62.300 -0.434 0.000 0.903 41 V CB 0.583 31.796 31.823 -1.017 0.000 1.136 41 V HN 0.863 nan 8.190 nan 0.000 0.456 42 D N 1.770 122.007 120.400 -0.271 0.000 2.763 42 D HA 0.141 4.781 4.640 -0.000 0.000 0.235 42 D C 1.142 177.299 176.300 -0.238 0.000 1.334 42 D CA 0.201 54.043 54.000 -0.264 0.000 0.950 42 D CB 2.511 43.219 40.800 -0.153 0.000 1.433 42 D HN 0.346 nan 8.370 nan 0.000 0.580 43 S N 2.278 117.775 115.700 -0.338 0.000 2.465 43 S HA -0.118 4.351 4.470 -0.000 0.000 0.241 43 S C 1.536 176.032 174.600 -0.174 0.000 1.000 43 S CA 1.160 59.244 58.200 -0.194 0.000 0.964 43 S CB 0.097 63.141 63.200 -0.259 0.000 0.763 43 S HN 0.421 nan 8.310 nan 0.000 0.512 44 A N 1.095 123.831 122.820 -0.139 0.000 2.035 44 A HA 0.507 4.826 4.320 -0.000 0.000 0.208 44 A C 1.971 179.489 177.584 -0.109 0.000 1.206 44 A CA 0.032 52.041 52.037 -0.047 0.000 0.773 44 A CB -0.388 18.622 19.000 0.017 0.000 0.878 44 A HN 0.476 nan 8.150 nan 0.000 0.469 45 L N 0.872 122.011 121.223 -0.139 0.000 2.633 45 L HA -0.084 4.256 4.340 -0.000 0.000 0.235 45 L C 2.137 178.888 176.870 -0.199 0.000 1.163 45 L CA 0.744 55.509 54.840 -0.124 0.000 0.859 45 L CB -0.552 41.446 42.059 -0.102 0.000 0.973 45 L HN 0.665 nan 8.230 nan 0.000 0.451 46 I N -4.279 116.061 120.570 -0.383 0.000 2.761 46 I HA -0.104 4.065 4.170 -0.000 0.000 0.261 46 I C 0.503 176.344 176.117 -0.460 0.000 1.198 46 I CA 0.181 61.169 61.300 -0.521 0.000 1.482 46 I CB -0.374 37.102 38.000 -0.874 0.000 1.100 46 I HN -0.092 nan 8.210 nan 0.000 0.445 47 Y N 3.014 123.231 120.300 -0.137 0.000 2.359 47 Y HA 0.323 4.873 4.550 -0.000 0.000 0.334 47 Y C 0.500 176.358 175.900 -0.070 0.000 1.058 47 Y CA -0.660 57.374 58.100 -0.110 0.000 1.244 47 Y CB 0.570 38.949 38.460 -0.136 0.000 1.187 47 Y HN -0.044 nan 8.280 nan 0.000 0.510 48 K N 1.853 122.327 120.400 0.123 0.000 2.322 48 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 48 K C 0.813 177.464 176.600 0.084 0.000 1.042 48 K CA 0.666 56.995 56.287 0.072 0.000 0.958 48 K CB 0.753 33.284 32.500 0.051 0.000 0.984 48 K HN 1.023 nan 8.250 nan 0.000 0.473 49 G N 2.712 111.561 108.800 0.082 0.000 2.194 49 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 49 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 49 G C 0.050 175.040 174.900 0.149 0.000 0.987 49 G CA -0.355 44.805 45.100 0.100 0.000 0.635 49 G HN 0.539 nan 8.290 nan 0.000 0.520 50 M N 1.503 121.191 119.600 0.146 0.000 2.065 50 M HA 0.412 4.891 4.480 -0.000 0.000 0.332 50 M C -0.202 176.213 176.300 0.192 0.000 0.988 50 M CA -0.463 54.968 55.300 0.218 0.000 0.944 50 M CB 1.172 33.796 32.600 0.040 0.000 1.357 50 M HN 0.013 nan 8.290 nan 0.000 0.388 51 D N 1.262 121.780 120.400 0.197 0.000 2.766 51 D HA 0.082 4.722 4.640 -0.000 0.000 0.284 51 D C 1.711 178.055 176.300 0.073 0.000 1.050 51 D CA 0.615 54.677 54.000 0.104 0.000 0.945 51 D CB 0.445 41.286 40.800 0.069 0.000 1.272 51 D HN 0.651 nan 8.370 nan 0.000 0.482 52 I N -0.187 120.434 120.570 0.085 0.000 2.480 52 I HA 0.151 4.321 4.170 -0.000 0.000 0.251 52 I C 1.962 177.929 176.117 -0.251 0.000 1.124 52 I CA 1.453 62.726 61.300 -0.045 0.000 1.444 52 I CB -0.172 37.817 38.000 -0.019 0.000 1.098 52 I HN -0.065 nan 8.210 nan 0.000 0.428 53 G N 0.601 109.193 108.800 -0.348 0.000 2.534 53 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 53 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 53 G C 1.550 176.387 174.900 -0.106 0.000 1.128 53 G CA 1.107 45.714 45.100 -0.823 0.000 0.784 53 G HN 0.558 nan 8.290 nan 0.000 0.542 54 T N -3.170 111.447 114.554 0.106 0.000 3.086 54 T HA 0.482 4.832 4.350 -0.000 0.000 0.250 54 T C 1.487 176.190 174.700 0.004 0.000 1.074 54 T CA 0.965 63.124 62.100 0.100 0.000 0.988 54 T CB 0.109 69.042 68.868 0.109 0.000 0.988 54 T HN 1.307 nan 8.240 nan 0.000 0.530 55 A N 0.884 123.679 122.820 -0.041 0.000 2.869 55 A HA -0.195 4.125 4.320 -0.000 0.000 0.280 55 A C 0.436 177.992 177.584 -0.047 0.000 1.458 55 A CA 1.061 53.066 52.037 -0.053 0.000 0.776 55 A CB -2.596 16.379 19.000 -0.042 0.000 1.028 55 A HN 0.796 nan 8.150 nan 0.000 0.547 56 K N -0.122 120.252 120.400 -0.044 0.000 2.382 56 K HA 0.358 4.678 4.320 -0.000 0.000 0.275 56 K C -2.215 174.328 176.600 -0.095 0.000 1.009 56 K CA -1.155 55.089 56.287 -0.073 0.000 0.970 56 K CB 0.307 32.777 32.500 -0.050 0.000 0.934 56 K HN 0.249 nan 8.250 nan 0.000 0.479 57 P HA -0.018 nan 4.420 nan 0.000 0.268 57 P C -1.168 176.071 177.300 -0.102 0.000 1.205 57 P CA -0.299 62.711 63.100 -0.150 0.000 0.771 57 P CB 0.464 31.990 31.700 -0.291 0.000 0.858 58 N N 1.310 119.974 118.700 -0.059 0.000 2.347 58 N HA 0.178 4.918 4.740 -0.000 0.000 0.253 58 N C 1.020 176.511 175.510 -0.032 0.000 1.274 58 N CA -0.114 52.914 53.050 -0.036 0.000 0.941 58 N CB -0.318 38.157 38.487 -0.020 0.000 1.200 58 N HN 0.279 nan 8.380 nan 0.000 0.514 59 A N -0.668 122.141 122.820 -0.018 0.000 1.972 59 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 59 A C 2.025 179.607 177.584 -0.002 0.000 1.169 59 A CA 1.760 53.791 52.037 -0.010 0.000 0.635 59 A CB -1.088 17.910 19.000 -0.003 0.000 0.810 59 A HN 0.906 nan 8.150 nan 0.000 0.446 60 E N -0.018 120.181 120.200 -0.001 0.000 2.047 60 E HA -0.209 4.140 4.350 -0.000 0.000 0.191 60 E C 1.899 178.505 176.600 0.010 0.000 0.987 60 E CA 1.302 57.705 56.400 0.004 0.000 0.799 60 E CB -0.163 29.539 29.700 0.003 0.000 0.752 60 E HN 0.740 nan 8.360 nan 0.000 0.449 61 E N 0.569 120.773 120.200 0.007 0.000 2.058 61 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 61 E C 2.342 178.969 176.600 0.046 0.000 0.997 61 E CA 1.190 57.604 56.400 0.023 0.000 0.801 61 E CB -0.171 29.536 29.700 0.012 0.000 0.746 61 E HN 0.350 nan 8.360 nan 0.000 0.450 62 L N 0.507 121.743 121.223 0.022 0.000 2.127 62 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 62 L C 2.428 179.331 176.870 0.055 0.000 1.089 62 L CA 0.384 55.253 54.840 0.049 0.000 0.757 62 L CB -0.311 41.747 42.059 -0.001 0.000 0.899 62 L HN 0.160 nan 8.230 nan 0.000 0.434 63 L N -0.134 121.108 121.223 0.031 0.000 2.017 63 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 63 L C 2.722 179.609 176.870 0.028 0.000 1.073 63 L CA 2.070 56.925 54.840 0.025 0.000 0.745 63 L CB -1.112 40.956 42.059 0.016 0.000 0.894 63 L HN 0.172 nan 8.230 nan 0.000 0.432 64 A N -0.819 122.020 122.820 0.031 0.000 1.835 64 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 64 A C 1.336 178.939 177.584 0.031 0.000 1.199 64 A CA 1.340 53.393 52.037 0.027 0.000 0.615 64 A CB -0.823 18.193 19.000 0.026 0.000 0.838 64 A HN 0.356 nan 8.150 nan 0.000 0.444 65 A N 0.159 123.013 122.820 0.056 0.000 2.360 65 A HA 0.635 4.955 4.320 -0.000 0.000 0.309 65 A C -2.923 174.728 177.584 0.112 0.000 1.311 65 A CA -1.606 50.458 52.037 0.046 0.000 0.805 65 A CB 0.369 19.380 19.000 0.018 0.000 1.144 65 A HN 0.188 nan 8.150 nan 0.000 0.486 66 P HA 0.260 nan 4.420 nan 0.000 0.268 66 P C -0.712 176.652 177.300 0.107 0.000 1.205 66 P CA 0.543 63.708 63.100 0.109 0.000 0.771 66 P CB 0.399 32.126 31.700 0.046 0.000 0.858 67 H N 1.925 120.988 119.070 -0.011 0.000 2.466 67 H HA 0.425 4.981 4.556 -0.000 0.000 0.338 67 H C 0.396 175.713 175.328 -0.018 0.000 1.091 67 H CA -0.490 55.550 56.048 -0.013 0.000 1.207 67 H CB 0.916 30.668 29.762 -0.016 0.000 1.466 67 H HN 0.154 nan 8.280 nan 0.000 0.493 68 R N 2.353 122.897 120.500 0.073 0.000 2.532 68 R HA 0.314 4.654 4.340 -0.000 0.000 0.272 68 R C 0.136 176.457 176.300 0.035 0.000 1.032 68 R CA -0.822 55.296 56.100 0.031 0.000 1.089 68 R CB 0.473 30.770 30.300 -0.005 0.000 1.098 68 R HN 0.857 nan 8.270 nan 0.000 0.526 69 L N 0.574 121.798 121.223 0.002 0.000 3.512 69 L HA -0.232 4.107 4.340 -0.000 0.000 0.446 69 L C -0.807 176.029 176.870 -0.057 0.000 1.290 69 L CA 0.327 55.153 54.840 -0.023 0.000 0.871 69 L CB -1.570 40.508 42.059 0.032 0.000 1.767 69 L HN 0.469 nan 8.230 nan 0.000 0.855 70 L N 0.059 121.250 121.223 -0.054 0.000 2.381 70 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 70 L C 0.348 177.169 176.870 -0.082 0.000 0.997 70 L CA -0.796 53.998 54.840 -0.076 0.000 0.818 70 L CB 1.774 43.803 42.059 -0.050 0.000 1.310 70 L HN 0.109 nan 8.230 nan 0.000 0.416 71 D N 2.549 122.891 120.400 -0.097 0.000 2.686 71 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 71 D C 0.631 176.888 176.300 -0.071 0.000 1.160 71 D CA 1.142 55.103 54.000 -0.064 0.000 0.645 71 D CB -0.671 40.112 40.800 -0.028 0.000 1.039 71 D HN 0.620 nan 8.370 nan 0.000 0.423 72 I N -3.710 116.781 120.570 -0.131 0.000 3.976 72 I HA 0.273 4.443 4.170 -0.000 0.000 0.337 72 I C 0.504 176.559 176.117 -0.103 0.000 1.359 72 I CA -0.121 61.113 61.300 -0.111 0.000 1.098 72 I CB 0.466 38.383 38.000 -0.139 0.000 1.027 72 I HN -0.128 nan 8.210 nan 0.000 0.394 73 R N 0.777 121.220 120.500 -0.094 0.000 2.629 73 R HA 0.294 4.634 4.340 -0.000 0.000 0.266 73 R C -1.628 174.755 176.300 0.137 0.000 1.051 73 R CA -0.743 55.358 56.100 0.000 0.000 0.895 73 R CB 2.344 32.608 30.300 -0.061 0.000 1.246 73 R HN 0.105 nan 8.270 nan 0.000 0.459 74 D N 2.187 122.673 120.400 0.143 0.000 2.256 74 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 74 D C -1.327 175.041 176.300 0.114 0.000 1.093 74 D CA -1.927 52.143 54.000 0.116 0.000 0.882 74 D CB 1.295 42.130 40.800 0.059 0.000 1.185 74 D HN 0.115 nan 8.370 nan 0.000 0.437 75 P HA -0.188 nan 4.420 nan 0.000 0.223 75 P C 0.628 177.717 177.300 -0.350 0.000 1.140 75 P CA 0.890 63.712 63.100 -0.463 0.000 0.783 75 P CB -0.038 31.428 31.700 -0.390 0.000 0.759 76 S N -1.718 113.898 115.700 -0.140 0.000 2.548 76 S HA -0.014 4.456 4.470 -0.000 0.000 0.215 76 S C 0.958 175.540 174.600 -0.031 0.000 0.976 76 S CA -0.459 57.677 58.200 -0.108 0.000 0.908 76 S CB -0.618 62.554 63.200 -0.047 0.000 0.781 76 S HN 0.337 nan 8.310 nan 0.000 0.519 77 Q N 1.282 121.111 119.800 0.047 0.000 2.348 77 Q HA 0.774 5.114 4.340 -0.000 0.000 0.265 77 Q C -0.484 175.641 176.000 0.208 0.000 0.998 77 Q CA -0.936 54.934 55.803 0.112 0.000 0.831 77 Q CB 1.565 30.372 28.738 0.115 0.000 1.251 77 Q HN 0.200 nan 8.270 nan 0.000 0.456 78 A N 3.153 126.074 122.820 0.168 0.000 2.466 78 A HA 0.272 4.592 4.320 -0.000 0.000 0.238 78 A C -1.155 176.596 177.584 0.279 0.000 1.074 78 A CA 0.058 52.228 52.037 0.222 0.000 0.774 78 A CB 0.213 19.299 19.000 0.142 0.000 1.015 78 A HN 0.771 nan 8.150 nan 0.000 0.498 79 Y N 0.111 120.479 120.300 0.114 0.000 2.772 79 Y HA 0.639 5.189 4.550 -0.000 0.000 0.324 79 Y C 0.502 176.442 175.900 0.066 0.000 1.169 79 Y CA -0.379 57.754 58.100 0.055 0.000 1.198 79 Y CB 1.706 40.177 38.460 0.018 0.000 1.402 79 Y HN 1.130 nan 8.280 nan 0.000 0.577 80 S N -0.560 114.930 115.700 -0.351 0.000 2.587 80 S HA 0.605 5.075 4.470 -0.000 0.000 0.269 80 S C -0.210 174.077 174.600 -0.523 0.000 1.154 80 S CA -0.371 57.693 58.200 -0.227 0.000 0.824 80 S CB 0.824 63.918 63.200 -0.177 0.000 1.118 80 S HN 1.055 nan 8.310 nan 0.000 0.462 81 A N 1.108 123.743 122.820 -0.308 0.000 1.972 81 A HA 0.325 4.645 4.320 -0.000 0.000 0.219 81 A C 2.262 179.645 177.584 -0.335 0.000 1.169 81 A CA 1.964 53.720 52.037 -0.468 0.000 0.635 81 A CB -1.521 17.471 19.000 -0.014 0.000 0.810 81 A HN 1.603 nan 8.150 nan 0.000 0.446 82 A N 0.060 122.735 122.820 -0.242 0.000 1.873 82 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 82 A C 1.812 179.226 177.584 -0.283 0.000 1.186 82 A CA 1.694 53.614 52.037 -0.194 0.000 0.616 82 A CB -0.518 18.403 19.000 -0.131 0.000 0.823 82 A HN 0.483 nan 8.150 nan 0.000 0.442 83 D N -1.116 119.025 120.400 -0.432 0.000 2.144 83 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 83 D C 1.662 177.645 176.300 -0.529 0.000 0.984 83 D CA 1.368 55.056 54.000 -0.520 0.000 0.834 83 D CB -0.338 39.992 40.800 -0.785 0.000 0.955 83 D HN 0.493 nan 8.370 nan 0.000 0.465 84 F N 2.240 121.712 119.950 -0.797 0.000 2.075 84 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 84 F C 2.442 178.068 175.800 -0.291 0.000 1.113 84 F CA 1.369 59.092 58.000 -0.463 0.000 1.218 84 F CB -0.204 38.326 39.000 -0.784 0.000 0.984 84 F HN -0.265 nan 8.300 nan 0.000 0.472 85 R N 0.548 120.796 120.500 -0.420 0.000 2.094 85 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 85 R C 2.650 178.741 176.300 -0.350 0.000 1.137 85 R CA 2.044 57.927 56.100 -0.362 0.000 0.943 85 R CB -0.540 29.686 30.300 -0.125 0.000 0.850 85 R HN 0.354 nan 8.270 nan 0.000 0.433 86 R N 0.348 120.688 120.500 -0.265 0.000 2.088 86 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 86 R C 1.645 177.816 176.300 -0.214 0.000 1.136 86 R CA 2.305 58.290 56.100 -0.191 0.000 0.926 86 R CB -0.471 29.739 30.300 -0.151 0.000 0.837 86 R HN 0.251 nan 8.270 nan 0.000 0.429 87 D N 0.310 120.572 120.400 -0.231 0.000 2.133 87 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 87 D C 1.761 177.893 176.300 -0.282 0.000 0.997 87 D CA 1.713 55.599 54.000 -0.190 0.000 0.840 87 D CB -0.417 40.331 40.800 -0.086 0.000 0.947 87 D HN 0.459 nan 8.370 nan 0.000 0.452 88 A N 0.607 123.105 122.820 -0.537 0.000 1.877 88 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 88 A C 2.146 179.543 177.584 -0.313 0.000 1.186 88 A CA 0.963 52.657 52.037 -0.571 0.000 0.620 88 A CB -0.733 17.604 19.000 -1.105 0.000 0.822 88 A HN 0.152 nan 8.150 nan 0.000 0.443 89 L N -0.301 120.768 121.223 -0.256 0.000 2.012 89 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 89 L C 2.959 179.790 176.870 -0.065 0.000 1.073 89 L CA 2.061 56.834 54.840 -0.113 0.000 0.748 89 L CB -1.235 40.784 42.059 -0.066 0.000 0.891 89 L HN 0.425 nan 8.230 nan 0.000 0.431 90 A N -1.196 121.573 122.820 -0.085 0.000 1.902 90 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 90 A C 2.127 179.684 177.584 -0.045 0.000 1.181 90 A CA 1.454 53.461 52.037 -0.050 0.000 0.623 90 A CB -0.419 18.548 19.000 -0.056 0.000 0.818 90 A HN 0.451 nan 8.150 nan 0.000 0.443 91 E N -0.307 119.847 120.200 -0.077 0.000 2.110 91 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 91 E C 2.060 178.632 176.600 -0.046 0.000 0.988 91 E CA 1.285 57.647 56.400 -0.062 0.000 0.804 91 E CB -0.417 29.232 29.700 -0.085 0.000 0.745 91 E HN 0.727 nan 8.360 nan 0.000 0.458 92 M N 0.220 119.781 119.600 -0.066 0.000 2.132 92 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 92 M C 2.457 178.801 176.300 0.074 0.000 1.065 92 M CA 1.390 56.660 55.300 -0.050 0.000 1.122 92 M CB -0.344 32.130 32.600 -0.211 0.000 1.365 92 M HN 0.054 nan 8.290 nan 0.000 0.411 93 A N 0.593 123.468 122.820 0.093 0.000 1.865 93 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 93 A C 1.945 179.563 177.584 0.057 0.000 1.191 93 A CA 2.261 54.358 52.037 0.102 0.000 0.623 93 A CB -1.120 17.916 19.000 0.061 0.000 0.826 93 A HN 0.567 nan 8.150 nan 0.000 0.444 94 D N 0.046 120.463 120.400 0.027 0.000 2.116 94 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 94 D C 1.920 178.231 176.300 0.019 0.000 0.998 94 D CA 1.823 55.832 54.000 0.015 0.000 0.836 94 D CB -0.195 40.606 40.800 0.001 0.000 0.951 94 D HN 0.520 nan 8.370 nan 0.000 0.449 95 I N 0.751 121.333 120.570 0.020 0.000 2.202 95 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 95 I C 2.789 178.929 176.117 0.039 0.000 1.091 95 I CA 1.686 62.998 61.300 0.020 0.000 1.368 95 I CB -0.711 37.293 38.000 0.007 0.000 1.058 95 I HN 0.164 nan 8.210 nan 0.000 0.410 96 T N -0.544 114.054 114.554 0.074 0.000 2.915 96 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 96 T C 1.922 176.650 174.700 0.046 0.000 1.071 96 T CA 0.962 63.113 62.100 0.085 0.000 1.132 96 T CB -0.291 68.670 68.868 0.155 0.000 0.878 96 T HN 0.333 nan 8.240 nan 0.000 0.479 97 A N 1.520 124.362 122.820 0.038 0.000 1.972 97 A HA 0.438 4.758 4.320 -0.000 0.000 0.219 97 A C 2.581 180.174 177.584 0.014 0.000 1.169 97 A CA 1.423 53.472 52.037 0.020 0.000 0.635 97 A CB -1.110 17.900 19.000 0.017 0.000 0.810 97 A HN 0.832 nan 8.150 nan 0.000 0.446 98 A N -1.579 121.251 122.820 0.016 0.000 2.259 98 A HA 0.420 4.740 4.320 -0.000 0.000 0.208 98 A C 1.700 179.290 177.584 0.010 0.000 1.201 98 A CA 1.068 53.111 52.037 0.010 0.000 0.824 98 A CB -1.092 17.913 19.000 0.008 0.000 0.838 98 A HN 1.848 nan 8.150 nan 0.000 0.485 99 G N -0.664 108.144 108.800 0.014 0.000 2.153 99 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 99 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 99 G C 0.302 175.210 174.900 0.013 0.000 0.994 99 G CA 0.629 45.736 45.100 0.012 0.000 0.698 99 G HN 0.677 nan 8.290 nan 0.000 0.521 100 R N -1.136 119.374 120.500 0.017 0.000 2.875 100 R HA 0.800 5.140 4.340 -0.000 0.000 0.251 100 R C 0.061 176.375 176.300 0.023 0.000 1.123 100 R CA -1.013 55.095 56.100 0.013 0.000 1.064 100 R CB 1.189 31.493 30.300 0.006 0.000 1.205 100 R HN 0.195 nan 8.270 nan 0.000 0.503 101 I N 1.935 122.515 120.570 0.017 0.000 2.404 101 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 101 I C -2.266 173.859 176.117 0.014 0.000 0.992 101 I CA -2.628 58.686 61.300 0.024 0.000 1.149 101 I CB 2.045 40.053 38.000 0.015 0.000 1.315 101 I HN 0.168 nan 8.210 nan 0.000 0.446 102 P HA 0.153 nan 4.420 nan 0.000 0.271 102 P C -0.795 176.525 177.300 0.033 0.000 1.233 102 P CA -0.066 63.031 63.100 -0.006 0.000 0.764 102 P CB 0.537 32.199 31.700 -0.063 0.000 0.825 103 L N 4.984 126.222 121.223 0.027 0.000 2.313 103 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 103 L C -0.713 176.197 176.870 0.066 0.000 1.028 103 L CA -0.752 54.126 54.840 0.064 0.000 0.871 103 L CB 0.314 42.380 42.059 0.013 0.000 1.242 103 L HN 0.127 nan 8.230 nan 0.000 0.434 104 L N 5.930 127.244 121.223 0.152 0.000 2.369 104 L HA 0.323 4.662 4.340 -0.000 0.000 0.279 104 L C -0.152 176.828 176.870 0.182 0.000 1.108 104 L CA -0.077 54.834 54.840 0.118 0.000 0.852 104 L CB 1.083 43.183 42.059 0.068 0.000 1.169 104 L HN 0.299 nan 8.230 nan 0.000 0.452 105 V N 1.573 121.551 119.914 0.106 0.000 2.604 105 V HA 1.018 5.138 4.120 -0.000 0.000 0.305 105 V C 0.391 176.552 176.094 0.112 0.000 1.043 105 V CA -0.515 61.866 62.300 0.136 0.000 0.888 105 V CB 1.487 33.350 31.823 0.065 0.000 0.995 105 V HN 0.991 nan 8.190 nan 0.000 0.429 106 G N 2.078 110.985 108.800 0.177 0.000 2.324 106 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 106 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 106 G C -0.052 174.919 174.900 0.118 0.000 1.297 106 G CA 0.019 45.158 45.100 0.065 0.000 0.853 106 G HN 1.096 nan 8.290 nan 0.000 0.535 107 G N -0.985 107.812 108.800 -0.005 0.000 3.596 107 G HA2 0.423 4.383 3.960 -0.000 0.000 0.274 107 G HA3 0.423 4.383 3.960 -0.000 0.000 0.274 107 G C 0.189 175.029 174.900 -0.099 0.000 1.007 107 G CA 0.612 45.696 45.100 -0.026 0.000 0.825 107 G HN 0.746 nan 8.290 nan 0.000 0.508 108 T N 2.256 116.685 114.554 -0.209 0.000 3.151 108 T HA 0.183 4.533 4.350 -0.000 0.000 0.332 108 T C 1.516 176.007 174.700 -0.349 0.000 1.245 108 T CA -0.379 61.474 62.100 -0.411 0.000 1.019 108 T CB 0.905 69.292 68.868 -0.803 0.000 1.109 108 T HN -0.067 nan 8.240 nan 0.000 0.621 109 M N 2.266 121.672 119.600 -0.324 0.000 2.108 109 M HA -0.006 4.474 4.480 -0.000 0.000 0.261 109 M C 1.872 177.904 176.300 -0.446 0.000 1.066 109 M CA 1.049 56.066 55.300 -0.472 0.000 1.107 109 M CB -0.827 31.130 32.600 -1.072 0.000 1.356 109 M HN 0.493 nan 8.290 nan 0.000 0.406 110 L N -1.046 119.867 121.223 -0.517 0.000 2.127 110 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 110 L C 1.963 178.870 176.870 0.061 0.000 1.089 110 L CA 1.894 56.610 54.840 -0.207 0.000 0.757 110 L CB -0.837 41.252 42.059 0.049 0.000 0.899 110 L HN 0.255 nan 8.230 nan 0.000 0.434 111 Y N -1.132 118.990 120.300 -0.297 0.000 2.163 111 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 111 Y C 2.394 178.151 175.900 -0.239 0.000 1.136 111 Y CA 0.971 58.813 58.100 -0.431 0.000 1.147 111 Y CB -1.209 36.548 38.460 -1.172 0.000 0.987 111 Y HN 0.126 nan 8.280 nan 0.000 0.509 112 F N 0.480 120.378 119.950 -0.087 0.000 2.095 112 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 112 F C 2.475 178.428 175.800 0.255 0.000 1.104 112 F CA 1.998 59.974 58.000 -0.041 0.000 1.232 112 F CB -0.646 38.251 39.000 -0.172 0.000 0.987 112 F HN -0.041 nan 8.300 nan 0.000 0.475 113 K N 0.332 121.012 120.400 0.466 0.000 1.985 113 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 113 K C 2.315 179.035 176.600 0.200 0.000 1.047 113 K CA 1.462 57.919 56.287 0.282 0.000 0.932 113 K CB -0.511 32.043 32.500 0.090 0.000 0.716 113 K HN 0.141 nan 8.250 nan 0.000 0.439 114 A N 1.185 124.107 122.820 0.170 0.000 1.927 114 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 114 A C 2.101 179.776 177.584 0.152 0.000 1.185 114 A CA 1.837 53.954 52.037 0.134 0.000 0.639 114 A CB -0.777 18.287 19.000 0.106 0.000 0.820 114 A HN 0.453 nan 8.150 nan 0.000 0.451 115 L N -1.134 120.225 121.223 0.228 0.000 2.027 115 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 115 L C 2.236 179.258 176.870 0.254 0.000 1.074 115 L CA 2.039 57.012 54.840 0.220 0.000 0.745 115 L CB -0.639 41.595 42.059 0.291 0.000 0.898 115 L HN 0.336 nan 8.230 nan 0.000 0.433 116 L N -0.241 121.194 121.223 0.354 0.000 1.976 116 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 116 L C 2.303 179.271 176.870 0.162 0.000 1.071 116 L CA 1.999 57.028 54.840 0.316 0.000 0.746 116 L CB -0.662 41.639 42.059 0.404 0.000 0.890 116 L HN 0.425 nan 8.230 nan 0.000 0.432 117 E N -0.854 119.418 120.200 0.119 0.000 2.400 117 E HA 0.313 4.663 4.350 -0.000 0.000 0.195 117 E C 0.942 177.578 176.600 0.059 0.000 1.012 117 E CA 0.403 56.840 56.400 0.061 0.000 0.875 117 E CB 0.123 29.837 29.700 0.023 0.000 0.859 117 E HN 0.589 nan 8.360 nan 0.000 0.498 118 G N 0.949 109.794 108.800 0.075 0.000 2.627 118 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 118 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 118 G C -1.380 173.547 174.900 0.045 0.000 1.331 118 G CA -0.773 44.359 45.100 0.053 0.000 0.891 118 G HN 0.039 nan 8.290 nan 0.000 0.539 119 L N -0.044 121.197 121.223 0.030 0.000 2.493 119 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 119 L C 0.580 177.461 176.870 0.019 0.000 0.954 119 L CA -0.434 54.422 54.840 0.026 0.000 0.844 119 L CB 1.927 43.997 42.059 0.017 0.000 1.302 119 L HN 0.968 nan 8.230 nan 0.000 0.405 120 S N 4.593 120.306 115.700 0.022 0.000 2.525 120 S HA 0.252 4.722 4.470 -0.000 0.000 0.285 120 S C -2.339 172.269 174.600 0.014 0.000 1.283 120 S CA -0.573 57.638 58.200 0.018 0.000 1.072 120 S CB 0.007 63.220 63.200 0.020 0.000 0.867 120 S HN 0.377 nan 8.310 nan 0.000 0.492 121 P HA 0.207 nan 4.420 nan 0.000 0.262 121 P C -0.832 176.475 177.300 0.011 0.000 1.199 121 P CA 0.352 63.456 63.100 0.007 0.000 0.763 121 P CB 0.246 31.949 31.700 0.005 0.000 0.790 122 L N 5.003 126.231 121.223 0.010 0.000 2.376 122 L HA 0.538 4.878 4.340 -0.000 0.000 0.258 122 L C -2.171 174.707 176.870 0.013 0.000 1.013 122 L CA -2.374 52.475 54.840 0.016 0.000 0.822 122 L CB 1.902 43.974 42.059 0.020 0.000 1.388 122 L HN 0.159 nan 8.230 nan 0.000 0.413 123 P HA 0.198 nan 4.420 nan 0.000 0.269 123 P C -0.749 176.561 177.300 0.018 0.000 1.215 123 P CA -0.135 62.976 63.100 0.018 0.000 0.780 123 P CB 0.705 32.420 31.700 0.026 0.000 0.898 124 S N 0.325 116.033 115.700 0.014 0.000 2.661 124 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 124 S C 0.067 174.684 174.600 0.027 0.000 1.225 124 S CA -0.552 57.655 58.200 0.013 0.000 0.986 124 S CB 0.486 63.688 63.200 0.003 0.000 1.008 124 S HN 0.632 nan 8.310 nan 0.000 0.565 125 A N 1.326 124.165 122.820 0.031 0.000 2.511 125 A HA 0.222 4.542 4.320 -0.000 0.000 0.242 125 A C 0.041 177.654 177.584 0.048 0.000 1.069 125 A CA 0.047 52.112 52.037 0.047 0.000 0.763 125 A CB -0.113 18.918 19.000 0.052 0.000 1.001 125 A HN 0.682 nan 8.150 nan 0.000 0.498 126 D N 3.452 123.888 120.400 0.059 0.000 2.438 126 D HA 0.362 5.002 4.640 -0.000 0.000 0.257 126 D C -2.007 174.331 176.300 0.062 0.000 1.148 126 D CA -1.805 52.228 54.000 0.055 0.000 0.902 126 D CB 1.344 42.179 40.800 0.058 0.000 1.062 126 D HN 0.117 nan 8.370 nan 0.000 0.518 127 P HA -0.195 nan 4.420 nan 0.000 0.218 127 P C 0.941 178.273 177.300 0.052 0.000 1.152 127 P CA 1.321 64.456 63.100 0.057 0.000 0.857 127 P CB 0.541 32.270 31.700 0.048 0.000 0.787 128 E N -0.864 119.362 120.200 0.042 0.000 2.028 128 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 128 E C 2.012 178.636 176.600 0.041 0.000 0.988 128 E CA 1.241 57.660 56.400 0.032 0.000 0.799 128 E CB -0.805 28.907 29.700 0.019 0.000 0.755 128 E HN 0.088 nan 8.360 nan 0.000 0.447 129 V N 1.014 120.964 119.914 0.060 0.000 2.626 129 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 129 V C 1.897 178.066 176.094 0.124 0.000 1.067 129 V CA 1.557 63.913 62.300 0.092 0.000 1.081 129 V CB -0.292 31.618 31.823 0.145 0.000 0.686 129 V HN 0.174 nan 8.190 nan 0.000 0.468 130 R N 0.429 120.998 120.500 0.115 0.000 2.075 130 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 130 R C 2.561 178.926 176.300 0.108 0.000 1.126 130 R CA 1.393 57.573 56.100 0.134 0.000 0.963 130 R CB -0.746 29.628 30.300 0.124 0.000 0.858 130 R HN 0.622 nan 8.270 nan 0.000 0.435 131 A N 1.454 124.317 122.820 0.071 0.000 1.908 131 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 131 A C 2.137 179.736 177.584 0.026 0.000 1.181 131 A CA 1.255 53.319 52.037 0.045 0.000 0.627 131 A CB -0.383 18.633 19.000 0.026 0.000 0.818 131 A HN 0.218 nan 8.150 nan 0.000 0.445 132 R N -0.639 119.874 120.500 0.023 0.000 2.073 132 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 132 R C 2.068 178.365 176.300 -0.004 0.000 1.134 132 R CA 1.613 57.709 56.100 -0.006 0.000 0.952 132 R CB -0.507 29.777 30.300 -0.027 0.000 0.850 132 R HN 0.576 nan 8.270 nan 0.000 0.433 133 I N 0.929 121.532 120.570 0.056 0.000 2.163 133 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 133 I C 2.391 178.450 176.117 -0.097 0.000 1.085 133 I CA 1.278 62.610 61.300 0.053 0.000 1.347 133 I CB -0.323 37.795 38.000 0.197 0.000 1.044 133 I HN 0.200 nan 8.210 nan 0.000 0.408 134 E N 0.455 120.648 120.200 -0.013 0.000 2.058 134 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 134 E C 2.061 178.583 176.600 -0.131 0.000 0.997 134 E CA 1.329 57.701 56.400 -0.046 0.000 0.801 134 E CB -0.301 29.445 29.700 0.076 0.000 0.746 134 E HN 0.552 nan 8.360 nan 0.000 0.450 135 Q N 0.645 120.398 119.800 -0.079 0.000 2.045 135 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 135 Q C 2.270 178.192 176.000 -0.129 0.000 0.991 135 Q CA 1.990 57.744 55.803 -0.082 0.000 0.851 135 Q CB -0.105 28.600 28.738 -0.054 0.000 0.911 135 Q HN 0.252 nan 8.270 nan 0.000 0.418 136 Q N -0.817 118.895 119.800 -0.147 0.000 2.226 136 Q HA -0.159 4.180 4.340 -0.000 0.000 0.204 136 Q C 1.721 177.559 176.000 -0.270 0.000 0.975 136 Q CA 1.101 56.806 55.803 -0.162 0.000 0.866 136 Q CB -0.079 28.589 28.738 -0.117 0.000 0.915 136 Q HN 0.471 nan 8.270 nan 0.000 0.440 137 A N 0.490 123.030 122.820 -0.468 0.000 1.897 137 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 137 A C 2.250 179.597 177.584 -0.394 0.000 1.181 137 A CA 1.294 52.882 52.037 -0.747 0.000 0.620 137 A CB -0.783 17.231 19.000 -1.643 0.000 0.821 137 A HN 0.520 nan 8.150 nan 0.000 0.443 138 A N -0.365 122.309 122.820 -0.242 0.000 1.972 138 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 138 A C 1.925 179.457 177.584 -0.087 0.000 1.169 138 A CA 1.759 53.728 52.037 -0.113 0.000 0.635 138 A CB -0.372 18.589 19.000 -0.064 0.000 0.810 138 A HN 0.624 nan 8.150 nan 0.000 0.446 139 E N -1.002 119.138 120.200 -0.100 0.000 2.086 139 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 139 E C 1.805 178.368 176.600 -0.062 0.000 0.975 139 E CA 1.104 57.463 56.400 -0.068 0.000 0.813 139 E CB 0.027 29.689 29.700 -0.063 0.000 0.768 139 E HN 0.727 nan 8.360 nan 0.000 0.457 140 Q N -0.757 118.991 119.800 -0.087 0.000 2.189 140 Q HA 0.245 4.585 4.340 -0.000 0.000 0.223 140 Q C 0.109 176.071 176.000 -0.064 0.000 0.828 140 Q CA 0.144 55.911 55.803 -0.061 0.000 0.967 140 Q CB 2.049 30.757 28.738 -0.051 0.000 1.139 140 Q HN 0.208 nan 8.270 nan 0.000 0.497 141 G N 0.462 109.188 108.800 -0.123 0.000 2.758 141 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 141 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 141 G C -0.456 174.361 174.900 -0.138 0.000 1.389 141 G CA -0.481 44.560 45.100 -0.098 0.000 0.845 141 G HN 0.385 nan 8.290 nan 0.000 0.572 142 W N 0.180 121.514 121.300 0.057 0.000 2.699 142 W HA 0.239 4.899 4.660 -0.000 0.000 0.249 142 W C 2.301 178.873 176.519 0.087 0.000 1.280 142 W CA 0.939 58.328 57.345 0.074 0.000 1.345 142 W CB 0.081 29.584 29.460 0.072 0.000 1.128 142 W HN 0.770 nan 8.180 nan 0.000 0.642 143 E N 0.099 120.431 120.200 0.220 0.000 2.047 143 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 143 E C 2.327 179.016 176.600 0.149 0.000 0.987 143 E CA 2.115 58.615 56.400 0.166 0.000 0.799 143 E CB -0.791 28.968 29.700 0.098 0.000 0.752 143 E HN 0.145 nan 8.360 nan 0.000 0.449 144 S N 0.765 116.518 115.700 0.088 0.000 2.374 144 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 144 S C 2.055 176.708 174.600 0.087 0.000 1.037 144 S CA 1.082 59.319 58.200 0.063 0.000 1.024 144 S CB -0.597 62.613 63.200 0.016 0.000 0.861 144 S HN 0.139 nan 8.310 nan 0.000 0.456 145 L N 0.792 122.080 121.223 0.109 0.000 2.056 145 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 145 L C 3.036 180.002 176.870 0.160 0.000 1.078 145 L CA 1.722 56.650 54.840 0.146 0.000 0.749 145 L CB -0.765 41.403 42.059 0.182 0.000 0.901 145 L HN 0.456 nan 8.230 nan 0.000 0.433 146 H N 0.364 119.513 119.070 0.132 0.000 2.421 146 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 146 H C 2.265 177.615 175.328 0.037 0.000 1.087 146 H CA 1.452 57.550 56.048 0.083 0.000 1.330 146 H CB 0.329 30.135 29.762 0.074 0.000 1.388 146 H HN 0.075 nan 8.280 nan 0.000 0.526 147 R N 1.320 121.891 120.500 0.118 0.000 2.189 147 R HA -0.079 4.261 4.340 -0.000 0.000 0.218 147 R C 2.436 178.732 176.300 -0.006 0.000 1.074 147 R CA 1.564 57.697 56.100 0.056 0.000 0.991 147 R CB -0.450 29.894 30.300 0.073 0.000 0.883 147 R HN 0.504 nan 8.270 nan 0.000 0.457 148 Q N -0.540 119.267 119.800 0.011 0.000 2.137 148 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 148 Q C 1.735 177.694 176.000 -0.068 0.000 0.960 148 Q CA 1.108 56.921 55.803 0.016 0.000 0.847 148 Q CB -0.139 28.661 28.738 0.103 0.000 0.915 148 Q HN 0.357 nan 8.270 nan 0.000 0.448 149 L N 1.030 122.174 121.223 -0.132 0.000 2.131 149 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 149 L C 2.269 178.987 176.870 -0.253 0.000 1.092 149 L CA 1.878 56.582 54.840 -0.227 0.000 0.759 149 L CB -0.448 41.453 42.059 -0.262 0.000 0.903 149 L HN 0.332 nan 8.230 nan 0.000 0.435 150 Q N -0.609 119.043 119.800 -0.245 0.000 2.170 150 Q HA -0.228 4.111 4.340 -0.000 0.000 0.203 150 Q C 1.996 177.917 176.000 -0.132 0.000 0.976 150 Q CA 2.038 57.728 55.803 -0.188 0.000 0.858 150 Q CB 0.044 28.704 28.738 -0.129 0.000 0.907 150 Q HN 0.673 nan 8.270 nan 0.000 0.433 151 E N -0.846 119.285 120.200 -0.115 0.000 2.051 151 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 151 E C 2.045 178.560 176.600 -0.143 0.000 0.979 151 E CA 1.398 57.743 56.400 -0.092 0.000 0.803 151 E CB 0.109 29.781 29.700 -0.046 0.000 0.761 151 E HN 0.399 nan 8.360 nan 0.000 0.451 152 V N -1.033 118.738 119.914 -0.237 0.000 2.649 152 V HA 0.017 4.137 4.120 -0.000 0.000 0.248 152 V C 0.665 176.514 176.094 -0.407 0.000 1.054 152 V CA 1.050 63.099 62.300 -0.418 0.000 1.073 152 V CB 0.308 31.608 31.823 -0.872 0.000 0.699 152 V HN 0.013 nan 8.190 nan 0.000 0.463 153 D N 0.877 121.081 120.400 -0.327 0.000 2.429 153 D HA 0.313 4.953 4.640 -0.000 0.000 0.255 153 D C -1.975 174.221 176.300 -0.174 0.000 1.257 153 D CA -1.566 52.288 54.000 -0.243 0.000 0.890 153 D CB 1.870 42.513 40.800 -0.262 0.000 1.267 153 D HN 0.219 nan 8.370 nan 0.000 0.521 154 P HA -0.102 nan 4.420 nan 0.000 0.219 154 P C 1.621 178.877 177.300 -0.073 0.000 1.150 154 P CA 0.312 63.353 63.100 -0.098 0.000 0.814 154 P CB 0.791 32.448 31.700 -0.072 0.000 0.787 155 V N 1.350 121.225 119.914 -0.064 0.000 2.287 155 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 155 V C 2.923 178.994 176.094 -0.039 0.000 1.053 155 V CA 2.460 64.734 62.300 -0.042 0.000 1.027 155 V CB -1.766 30.036 31.823 -0.035 0.000 0.646 155 V HN 0.116 nan 8.190 nan 0.000 0.447 156 A N -0.087 122.698 122.820 -0.057 0.000 1.933 156 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 156 A C 2.408 179.963 177.584 -0.049 0.000 1.175 156 A CA 1.989 53.996 52.037 -0.049 0.000 0.628 156 A CB -0.783 18.176 19.000 -0.069 0.000 0.814 156 A HN 0.592 nan 8.150 nan 0.000 0.444 157 A N -0.282 122.477 122.820 -0.103 0.000 1.972 157 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 157 A C 2.390 179.995 177.584 0.035 0.000 1.169 157 A CA 1.944 53.889 52.037 -0.153 0.000 0.635 157 A CB -0.756 18.079 19.000 -0.275 0.000 0.810 157 A HN 1.016 nan 8.150 nan 0.000 0.446 158 A N -0.727 122.102 122.820 0.017 0.000 1.970 158 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 158 A C 2.208 179.820 177.584 0.047 0.000 1.170 158 A CA 1.376 53.436 52.037 0.038 0.000 0.645 158 A CB -0.336 18.670 19.000 0.011 0.000 0.816 158 A HN 0.538 nan 8.150 nan 0.000 0.447 159 R N -0.566 119.958 120.500 0.040 0.000 2.080 159 R HA 0.178 4.518 4.340 -0.000 0.000 0.222 159 R C -0.099 176.243 176.300 0.069 0.000 1.107 159 R CA 0.387 56.513 56.100 0.042 0.000 0.980 159 R CB -0.107 30.208 30.300 0.025 0.000 0.879 159 R HN 0.432 nan 8.270 nan 0.000 0.439 160 I N 1.867 122.492 120.570 0.092 0.000 2.396 160 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 160 I C 0.013 176.243 176.117 0.187 0.000 1.056 160 I CA -0.348 61.027 61.300 0.125 0.000 1.365 160 I CB 0.925 38.989 38.000 0.106 0.000 1.407 160 I HN 0.232 nan 8.210 nan 0.000 0.509 161 H N 9.129 128.217 119.070 0.029 0.000 2.790 161 H HA 0.112 4.668 4.556 -0.000 0.000 0.358 161 H C -1.499 173.752 175.328 -0.129 0.000 1.103 161 H CA -0.967 55.043 56.048 -0.063 0.000 1.426 161 H CB 1.096 30.815 29.762 -0.072 0.000 1.424 161 H HN 0.344 nan 8.280 nan 0.000 0.599 162 P HA -0.100 nan 4.420 nan 0.000 0.234 162 P C -0.125 177.198 177.300 0.037 0.000 1.167 162 P CA 1.175 64.038 63.100 -0.396 0.000 0.763 162 P CB 0.277 31.560 31.700 -0.695 0.000 0.835 163 N N -0.428 118.445 118.700 0.288 0.000 2.280 163 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 163 N C 0.179 175.656 175.510 -0.056 0.000 1.109 163 N CA -0.127 52.997 53.050 0.124 0.000 0.855 163 N CB 0.121 38.661 38.487 0.088 0.000 0.974 163 N HN -0.035 nan 8.380 nan 0.000 0.482 164 D N 1.546 121.923 120.400 -0.038 0.000 2.518 164 D HA 0.107 4.747 4.640 -0.000 0.000 0.230 164 D C -1.431 174.715 176.300 -0.255 0.000 1.138 164 D CA -2.446 51.483 54.000 -0.120 0.000 0.964 164 D CB 1.002 41.786 40.800 -0.026 0.000 1.011 164 D HN 0.137 nan 8.370 nan 0.000 0.517 165 P HA -0.220 nan 4.420 nan 0.000 0.216 165 P C 1.441 178.405 177.300 -0.560 0.000 1.150 165 P CA 1.005 63.468 63.100 -1.061 0.000 0.837 165 P CB 0.576 31.386 31.700 -1.483 0.000 0.786 166 Q N -0.149 119.475 119.800 -0.294 0.000 2.050 166 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 166 Q C 2.578 178.545 176.000 -0.055 0.000 0.980 166 Q CA 1.431 57.162 55.803 -0.121 0.000 0.840 166 Q CB -0.079 28.620 28.738 -0.065 0.000 0.898 166 Q HN 0.163 nan 8.270 nan 0.000 0.424 167 R N -0.037 120.432 120.500 -0.051 0.000 2.090 167 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 167 R C 2.403 178.712 176.300 0.015 0.000 1.110 167 R CA 0.678 56.776 56.100 -0.003 0.000 0.973 167 R CB -0.255 30.050 30.300 0.008 0.000 0.869 167 R HN 0.350 nan 8.270 nan 0.000 0.440 168 L N 0.345 121.572 121.223 0.008 0.000 2.017 168 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 168 L C 2.536 179.485 176.870 0.130 0.000 1.073 168 L CA 1.417 56.308 54.840 0.086 0.000 0.745 168 L CB -0.351 41.796 42.059 0.147 0.000 0.894 168 L HN 0.193 nan 8.230 nan 0.000 0.432 169 S N -0.321 115.474 115.700 0.159 0.000 2.359 169 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 169 S C 2.123 176.799 174.600 0.126 0.000 1.035 169 S CA 1.734 60.082 58.200 0.247 0.000 1.018 169 S CB -0.229 63.136 63.200 0.276 0.000 0.876 169 S HN 0.370 nan 8.310 nan 0.000 0.448 170 R N 1.473 122.019 120.500 0.077 0.000 2.105 170 R HA 0.098 4.438 4.340 -0.000 0.000 0.239 170 R C 2.184 178.499 176.300 0.026 0.000 1.135 170 R CA 1.936 58.068 56.100 0.053 0.000 0.967 170 R CB -1.220 29.107 30.300 0.044 0.000 0.861 170 R HN 0.424 nan 8.270 nan 0.000 0.442 171 A N -0.092 122.734 122.820 0.010 0.000 1.929 171 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 171 A C 1.881 179.416 177.584 -0.083 0.000 1.176 171 A CA 1.030 53.051 52.037 -0.027 0.000 0.628 171 A CB -0.361 18.617 19.000 -0.038 0.000 0.816 171 A HN 0.273 nan 8.150 nan 0.000 0.444 172 L N -0.100 121.051 121.223 -0.121 0.000 2.072 172 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 172 L C 2.358 178.976 176.870 -0.421 0.000 1.079 172 L CA 2.059 56.675 54.840 -0.373 0.000 0.752 172 L CB -1.255 40.604 42.059 -0.333 0.000 0.906 172 L HN 0.647 nan 8.230 nan 0.000 0.436 173 E N -0.272 119.870 120.200 -0.096 0.000 2.049 173 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 173 E C 2.238 178.863 176.600 0.042 0.000 1.007 173 E CA 2.062 58.494 56.400 0.053 0.000 0.809 173 E CB -0.019 29.739 29.700 0.097 0.000 0.749 173 E HN 0.202 nan 8.360 nan 0.000 0.450 174 V N 0.738 120.669 119.914 0.028 0.000 2.324 174 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 174 V C 2.160 178.301 176.094 0.078 0.000 1.060 174 V CA 2.173 64.502 62.300 0.050 0.000 1.042 174 V CB -0.660 31.191 31.823 0.047 0.000 0.650 174 V HN 0.383 nan 8.190 nan 0.000 0.450 175 F N 0.120 119.998 119.950 -0.120 0.000 2.113 175 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 175 F C 2.025 177.850 175.800 0.042 0.000 1.103 175 F CA 1.445 59.386 58.000 -0.100 0.000 1.248 175 F CB -0.510 38.358 39.000 -0.221 0.000 0.999 175 F HN 0.169 nan 8.300 nan 0.000 0.475 176 F N 0.462 120.354 119.950 -0.097 0.000 2.269 176 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 176 F C 2.293 177.991 175.800 -0.170 0.000 1.082 176 F CA 0.855 58.738 58.000 -0.195 0.000 1.360 176 F CB -1.194 37.785 39.000 -0.035 0.000 1.041 176 F HN 0.048 nan 8.300 nan 0.000 0.512 177 I N -1.019 119.598 120.570 0.078 0.000 2.494 177 I HA -0.155 4.015 4.170 -0.000 0.000 0.250 177 I C 2.291 178.397 176.117 -0.018 0.000 1.112 177 I CA 1.308 62.627 61.300 0.031 0.000 1.438 177 I CB -0.302 37.726 38.000 0.047 0.000 1.111 177 I HN 0.073 nan 8.210 nan 0.000 0.431 178 S N -0.395 115.287 115.700 -0.030 0.000 2.492 178 S HA 0.241 4.711 4.470 -0.000 0.000 0.218 178 S C 1.773 176.329 174.600 -0.073 0.000 1.016 178 S CA 0.520 58.703 58.200 -0.028 0.000 0.916 178 S CB 0.764 63.972 63.200 0.013 0.000 0.791 178 S HN 0.529 nan 8.310 nan 0.000 0.513 179 G N 0.811 109.485 108.800 -0.209 0.000 2.253 179 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 179 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 179 G C 0.105 175.005 174.900 -0.001 0.000 0.998 179 G CA 0.481 45.384 45.100 -0.328 0.000 0.621 179 G HN 0.657 nan 8.290 nan 0.000 0.524 180 K N 1.068 121.534 120.400 0.110 0.000 2.144 180 K HA 0.668 4.988 4.320 -0.000 0.000 0.270 180 K C 0.530 177.334 176.600 0.340 0.000 1.005 180 K CA 0.121 56.529 56.287 0.201 0.000 0.932 180 K CB 0.975 33.535 32.500 0.099 0.000 1.021 180 K HN 0.062 nan 8.250 nan 0.000 0.462 181 T N 2.590 117.288 114.554 0.239 0.000 2.904 181 T HA 0.085 4.435 4.350 -0.000 0.000 0.290 181 T C 1.191 175.922 174.700 0.053 0.000 1.018 181 T CA -0.434 61.730 62.100 0.108 0.000 1.075 181 T CB 0.594 69.421 68.868 -0.068 0.000 0.986 181 T HN 0.523 nan 8.240 nan 0.000 0.523 182 L N 4.024 125.256 121.223 0.014 0.000 2.042 182 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 182 L C 2.714 179.585 176.870 0.001 0.000 1.076 182 L CA 2.606 57.452 54.840 0.009 0.000 0.749 182 L CB -1.150 40.904 42.059 -0.009 0.000 0.893 182 L HN 0.928 nan 8.230 nan 0.000 0.432 183 T N -3.879 110.664 114.554 -0.019 0.000 2.951 183 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 183 T C 1.775 176.474 174.700 -0.003 0.000 1.073 183 T CA 1.245 63.337 62.100 -0.014 0.000 1.134 183 T CB -0.441 68.409 68.868 -0.029 0.000 0.884 183 T HN 0.575 nan 8.240 nan 0.000 0.479 184 E N 0.006 120.208 120.200 0.003 0.000 2.072 184 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 184 E C 1.929 178.541 176.600 0.020 0.000 0.982 184 E CA 0.600 57.008 56.400 0.014 0.000 0.803 184 E CB -0.010 29.706 29.700 0.027 0.000 0.755 184 E HN 0.303 nan 8.360 nan 0.000 0.453 185 L N 0.934 122.173 121.223 0.027 0.000 2.093 185 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 185 L C 2.686 179.567 176.870 0.019 0.000 1.085 185 L CA 2.105 56.960 54.840 0.026 0.000 0.755 185 L CB -1.482 40.596 42.059 0.031 0.000 0.904 185 L HN 0.307 nan 8.230 nan 0.000 0.435 186 T N -3.757 110.808 114.554 0.017 0.000 3.155 186 T HA -0.133 4.217 4.350 -0.000 0.000 0.264 186 T C 1.533 176.241 174.700 0.013 0.000 1.160 186 T CA 0.461 62.571 62.100 0.016 0.000 1.075 186 T CB -0.186 68.692 68.868 0.017 0.000 0.921 186 T HN 0.373 nan 8.240 nan 0.000 0.533 187 Q N 1.137 120.944 119.800 0.012 0.000 2.230 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C 0.437 176.443 176.000 0.010 0.000 0.963 187 Q CA 0.784 56.592 55.803 0.009 0.000 0.866 187 Q CB -0.192 28.551 28.738 0.008 0.000 0.931 187 Q HN 0.489 nan 8.270 nan 0.000 0.452 188 T N 1.856 116.417 114.554 0.011 0.000 2.743 188 T HA 0.270 4.620 4.350 -0.000 0.000 0.293 188 T C 0.069 174.776 174.700 0.012 0.000 0.945 188 T CA -0.240 61.866 62.100 0.011 0.000 1.030 188 T CB 1.335 70.210 68.868 0.011 0.000 0.912 188 T HN -0.000 nan 8.240 nan 0.000 0.483 189 S N 1.795 117.501 115.700 0.011 0.000 2.632 189 S HA 0.644 5.114 4.470 -0.000 0.000 0.267 189 S C 0.917 175.525 174.600 0.014 0.000 1.276 189 S CA -0.981 57.227 58.200 0.013 0.000 0.998 189 S CB 1.057 64.264 63.200 0.012 0.000 0.953 189 S HN 0.861 nan 8.310 nan 0.000 0.547 190 G N -0.063 108.747 108.800 0.017 0.000 2.502 190 G HA2 0.437 4.396 3.960 -0.000 0.000 0.305 190 G HA3 0.437 4.396 3.960 -0.000 0.000 0.305 190 G C -1.126 173.786 174.900 0.020 0.000 1.190 190 G CA -0.742 44.369 45.100 0.017 0.000 0.933 190 G HN 0.575 nan 8.290 nan 0.000 0.503 191 D N 0.610 121.021 120.400 0.020 0.000 2.401 191 D HA 0.401 5.041 4.640 -0.000 0.000 0.254 191 D C 0.872 177.195 176.300 0.039 0.000 1.192 191 D CA 0.341 54.355 54.000 0.024 0.000 0.885 191 D CB 1.251 42.063 40.800 0.021 0.000 1.147 191 D HN 0.511 nan 8.370 nan 0.000 0.478 192 A N 3.053 125.897 122.820 0.040 0.000 2.346 192 A HA 0.165 4.485 4.320 -0.000 0.000 0.252 192 A C 0.370 178.004 177.584 0.083 0.000 1.089 192 A CA -0.558 51.513 52.037 0.056 0.000 0.797 192 A CB 0.388 19.412 19.000 0.041 0.000 1.047 192 A HN 0.659 nan 8.150 nan 0.000 0.494 193 L N 3.144 124.439 121.223 0.119 0.000 2.485 193 L HA 0.180 4.519 4.340 -0.000 0.000 0.279 193 L C -1.433 175.555 176.870 0.197 0.000 1.124 193 L CA -1.222 53.730 54.840 0.187 0.000 0.888 193 L CB 0.871 43.060 42.059 0.217 0.000 1.217 193 L HN 0.484 nan 8.230 nan 0.000 0.464 194 P HA 0.047 nan 4.420 nan 0.000 0.246 194 P C -1.225 176.008 177.300 -0.113 0.000 1.675 194 P CA 0.403 63.517 63.100 0.022 0.000 0.908 194 P CB -0.430 31.239 31.700 -0.052 0.000 1.890 195 Y N -1.322 118.974 120.300 -0.007 0.000 2.609 195 Y HA 0.357 4.907 4.550 -0.000 0.000 0.342 195 Y C 0.560 176.431 175.900 -0.048 0.000 1.058 195 Y CA -1.054 57.032 58.100 -0.023 0.000 1.055 195 Y CB 2.021 40.474 38.460 -0.011 0.000 1.292 195 Y HN -0.128 nan 8.280 nan 0.000 0.476 196 Q N 2.319 122.180 119.800 0.101 0.000 2.390 196 Q HA 0.516 4.856 4.340 -0.000 0.000 0.249 196 Q C -1.704 174.274 176.000 -0.036 0.000 0.996 196 Q CA -0.427 55.388 55.803 0.020 0.000 0.899 196 Q CB 0.798 29.530 28.738 -0.011 0.000 1.216 196 Q HN 0.540 nan 8.270 nan 0.000 0.465 197 V N 4.277 124.154 119.914 -0.062 0.000 2.483 197 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 197 V C -0.537 175.539 176.094 -0.031 0.000 1.035 197 V CA -0.678 61.508 62.300 -0.191 0.000 0.896 197 V CB 1.599 33.110 31.823 -0.520 0.000 0.986 197 V HN 0.768 nan 8.190 nan 0.000 0.447 198 H N 3.535 122.463 119.070 -0.236 0.000 2.638 198 H HA 0.395 4.951 4.556 -0.000 0.000 0.303 198 H C -0.636 174.405 175.328 -0.478 0.000 1.034 198 H CA -0.610 55.230 56.048 -0.348 0.000 1.225 198 H CB 1.280 30.889 29.762 -0.255 0.000 1.394 198 H HN 0.632 nan 8.280 nan 0.000 0.477 199 Q N 3.680 123.251 119.800 -0.381 0.000 2.303 199 Q HA 0.296 4.636 4.340 -0.000 0.000 0.257 199 Q C -0.989 174.737 176.000 -0.457 0.000 0.941 199 Q CA -0.353 55.281 55.803 -0.283 0.000 0.931 199 Q CB 1.369 30.053 28.738 -0.091 0.000 1.215 199 Q HN 0.429 nan 8.270 nan 0.000 0.437 200 F N 0.678 120.567 119.950 -0.100 0.000 2.556 200 F HA 0.808 5.335 4.527 -0.000 0.000 0.327 200 F C -0.010 175.571 175.800 -0.365 0.000 1.059 200 F CA -1.128 56.763 58.000 -0.181 0.000 0.953 200 F CB 1.708 40.634 39.000 -0.123 0.000 1.227 200 F HN 0.477 nan 8.300 nan 0.000 0.478 201 A N 2.295 124.932 122.820 -0.305 0.000 2.427 201 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 201 A C -1.703 175.695 177.584 -0.309 0.000 1.036 201 A CA -0.540 51.175 52.037 -0.535 0.000 0.701 201 A CB 1.375 19.659 19.000 -1.193 0.000 1.250 201 A HN 0.841 nan 8.150 nan 0.000 0.412 202 I N 1.634 122.127 120.570 -0.128 0.000 2.509 202 I HA 0.839 5.009 4.170 -0.000 0.000 0.293 202 I C -0.307 175.868 176.117 0.097 0.000 1.020 202 I CA -0.471 60.844 61.300 0.026 0.000 1.088 202 I CB 1.801 39.804 38.000 0.004 0.000 1.267 202 I HN 1.064 nan 8.210 nan 0.000 0.430 203 A N 7.831 130.758 122.820 0.178 0.000 2.608 203 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 203 A C -3.010 174.645 177.584 0.120 0.000 1.066 203 A CA -1.120 51.014 52.037 0.162 0.000 0.676 203 A CB 1.664 20.814 19.000 0.250 0.000 1.277 203 A HN 0.432 nan 8.150 nan 0.000 0.413 204 P HA 0.265 nan 4.420 nan 0.000 0.272 204 P C 0.844 178.161 177.300 0.029 0.000 1.223 204 P CA 0.613 63.739 63.100 0.045 0.000 0.784 204 P CB 1.105 32.822 31.700 0.029 0.000 0.923 205 A N 2.409 125.239 122.820 0.016 0.000 2.076 205 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 205 A C 1.118 178.683 177.584 -0.031 0.000 1.160 205 A CA 1.624 53.658 52.037 -0.004 0.000 0.653 205 A CB -0.814 18.184 19.000 -0.002 0.000 0.801 205 A HN 0.738 nan 8.150 nan 0.000 0.455 206 S N -3.070 112.609 115.700 -0.035 0.000 2.569 206 S HA 0.572 5.042 4.470 -0.000 0.000 0.280 206 S C 0.181 174.729 174.600 -0.087 0.000 1.111 206 S CA -0.392 57.772 58.200 -0.060 0.000 0.887 206 S CB 1.749 64.917 63.200 -0.052 0.000 1.095 206 S HN 0.197 nan 8.310 nan 0.000 0.476 207 R N 1.669 122.090 120.500 -0.131 0.000 2.120 207 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 207 R C 1.907 177.996 176.300 -0.352 0.000 1.123 207 R CA 2.423 58.383 56.100 -0.233 0.000 0.975 207 R CB -0.833 29.313 30.300 -0.256 0.000 0.866 207 R HN 0.935 nan 8.270 nan 0.000 0.446 208 E N -0.409 119.657 120.200 -0.224 0.000 2.107 208 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 208 E C 1.819 178.389 176.600 -0.050 0.000 0.982 208 E CA 1.048 57.357 56.400 -0.151 0.000 0.809 208 E CB -0.519 29.143 29.700 -0.062 0.000 0.756 208 E HN 0.308 nan 8.360 nan 0.000 0.459 209 L N 1.086 122.284 121.223 -0.041 0.000 2.141 209 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 209 L C 2.098 178.980 176.870 0.020 0.000 1.094 209 L CA 1.283 56.122 54.840 -0.001 0.000 0.763 209 L CB -0.337 41.720 42.059 -0.003 0.000 0.908 209 L HN 0.307 nan 8.230 nan 0.000 0.437 210 L N -1.240 119.982 121.223 -0.003 0.000 2.027 210 L HA -0.255 4.085 4.340 -0.000 0.000 0.206 210 L C 2.464 179.413 176.870 0.132 0.000 1.074 210 L CA 1.698 56.564 54.840 0.043 0.000 0.745 210 L CB -0.465 41.605 42.059 0.018 0.000 0.898 210 L HN 0.467 nan 8.230 nan 0.000 0.433 211 H N -0.912 118.163 119.070 0.008 0.000 2.352 211 H HA -0.214 4.341 4.556 -0.000 0.000 0.299 211 H C 2.319 177.655 175.328 0.014 0.000 1.097 211 H CA 1.377 57.427 56.048 0.004 0.000 1.311 211 H CB 0.236 29.997 29.762 -0.001 0.000 1.377 211 H HN 0.496 nan 8.280 nan 0.000 0.504 212 Q N 0.501 120.389 119.800 0.147 0.000 2.050 212 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 212 Q C 2.435 178.482 176.000 0.077 0.000 0.980 212 Q CA 1.039 56.895 55.803 0.088 0.000 0.840 212 Q CB -0.032 28.741 28.738 0.058 0.000 0.898 212 Q HN 0.371 nan 8.270 nan 0.000 0.424 213 R N 0.296 120.839 120.500 0.073 0.000 2.105 213 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 213 R C 2.197 178.543 176.300 0.076 0.000 1.135 213 R CA 1.194 57.333 56.100 0.064 0.000 0.967 213 R CB -0.208 30.124 30.300 0.053 0.000 0.861 213 R HN 0.271 nan 8.270 nan 0.000 0.442 214 I N 0.115 120.736 120.570 0.085 0.000 2.202 214 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 214 I C 2.489 178.668 176.117 0.104 0.000 1.091 214 I CA 1.384 62.730 61.300 0.076 0.000 1.368 214 I CB -0.281 37.747 38.000 0.046 0.000 1.058 214 I HN 0.293 nan 8.210 nan 0.000 0.410 215 E N 0.744 121.005 120.200 0.102 0.000 2.077 215 E HA -0.315 4.034 4.350 -0.000 0.000 0.193 215 E C 2.224 178.994 176.600 0.282 0.000 0.989 215 E CA 1.395 57.898 56.400 0.172 0.000 0.800 215 E CB -0.057 29.715 29.700 0.120 0.000 0.746 215 E HN 0.452 nan 8.360 nan 0.000 0.452 216 Q N 0.662 120.559 119.800 0.162 0.000 2.084 216 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 216 Q C 2.328 178.418 176.000 0.150 0.000 0.978 216 Q CA 1.495 57.374 55.803 0.128 0.000 0.844 216 Q CB -0.147 28.628 28.738 0.062 0.000 0.898 216 Q HN 0.124 nan 8.270 nan 0.000 0.426 217 R N -0.677 119.898 120.500 0.125 0.000 2.075 217 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 217 R C 2.118 178.465 176.300 0.078 0.000 1.126 217 R CA 1.365 57.513 56.100 0.081 0.000 0.963 217 R CB -0.376 29.959 30.300 0.059 0.000 0.858 217 R HN 0.348 nan 8.270 nan 0.000 0.435 218 F N 0.914 120.858 119.950 -0.009 0.000 2.161 218 F HA -0.195 4.331 4.527 -0.000 0.000 0.300 218 F C 1.772 177.517 175.800 -0.092 0.000 1.089 218 F CA 1.957 59.905 58.000 -0.086 0.000 1.282 218 F CB -0.185 38.755 39.000 -0.099 0.000 1.010 218 F HN 0.171 nan 8.300 nan 0.000 0.485 219 H N -0.875 118.214 119.070 0.033 0.000 2.428 219 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 219 H C 2.157 177.447 175.328 -0.065 0.000 1.062 219 H CA 1.508 57.548 56.048 -0.014 0.000 1.350 219 H CB -0.162 29.633 29.762 0.055 0.000 1.403 219 H HN 0.358 nan 8.280 nan 0.000 0.533 220 Q N -0.301 119.527 119.800 0.048 0.000 2.119 220 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 220 Q C 1.981 177.935 176.000 -0.077 0.000 0.972 220 Q CA 1.372 57.173 55.803 -0.003 0.000 0.847 220 Q CB 0.000 28.736 28.738 -0.004 0.000 0.903 220 Q HN 0.516 nan 8.270 nan 0.000 0.433 221 M N 0.183 119.671 119.600 -0.186 0.000 2.067 221 M HA -0.175 4.304 4.480 -0.000 0.000 0.260 221 M C 2.133 178.325 176.300 -0.180 0.000 1.069 221 M CA 1.449 56.583 55.300 -0.276 0.000 1.117 221 M CB -0.338 31.912 32.600 -0.583 0.000 1.334 221 M HN 0.187 nan 8.290 nan 0.000 0.407 222 L N 0.012 121.091 121.223 -0.239 0.000 2.043 222 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 222 L C 2.638 179.500 176.870 -0.013 0.000 1.075 222 L CA 1.231 56.011 54.840 -0.100 0.000 0.752 222 L CB -0.842 41.132 42.059 -0.142 0.000 0.891 222 L HN 0.341 nan 8.230 nan 0.000 0.432 223 A N -1.706 121.106 122.820 -0.015 0.000 2.209 223 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 223 A C 1.998 179.585 177.584 0.004 0.000 1.158 223 A CA 1.064 53.107 52.037 0.011 0.000 0.742 223 A CB -0.169 18.846 19.000 0.025 0.000 0.790 223 A HN 0.331 nan 8.150 nan 0.000 0.472 224 S N -1.224 114.471 115.700 -0.007 0.000 2.601 224 S HA 0.423 4.892 4.470 -0.000 0.000 0.244 224 S C 1.065 175.679 174.600 0.024 0.000 1.001 224 S CA 0.419 58.619 58.200 -0.000 0.000 0.984 224 S CB 0.255 63.443 63.200 -0.020 0.000 0.842 224 S HN 1.484 nan 8.310 nan 0.000 0.474 225 G N 1.148 109.970 108.800 0.037 0.000 2.132 225 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.228 225 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.228 225 G C 0.492 175.454 174.900 0.103 0.000 1.000 225 G CA 0.132 45.264 45.100 0.054 0.000 0.693 225 G HN 0.474 nan 8.290 nan 0.000 0.515 226 F N 1.222 121.110 119.950 -0.104 0.000 2.065 226 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 226 F C 2.283 178.022 175.800 -0.102 0.000 1.112 226 F CA 2.528 60.439 58.000 -0.149 0.000 1.212 226 F CB -0.416 38.414 39.000 -0.284 0.000 0.975 226 F HN 0.481 nan 8.300 nan 0.000 0.476 227 E N 0.010 120.117 120.200 -0.155 0.000 2.065 227 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 227 E C 2.281 178.806 176.600 -0.124 0.000 1.016 227 E CA 1.517 57.797 56.400 -0.201 0.000 0.818 227 E CB -0.444 29.242 29.700 -0.023 0.000 0.749 227 E HN 0.430 nan 8.360 nan 0.000 0.453 228 A N 1.056 123.852 122.820 -0.040 0.000 1.908 228 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 228 A C 2.106 179.694 177.584 0.007 0.000 1.181 228 A CA 1.881 53.912 52.037 -0.009 0.000 0.627 228 A CB -0.738 18.271 19.000 0.014 0.000 0.818 228 A HN 0.523 nan 8.150 nan 0.000 0.445 229 E N -0.235 119.981 120.200 0.027 0.000 2.038 229 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 229 E C 1.853 178.509 176.600 0.094 0.000 1.000 229 E CA 1.800 58.257 56.400 0.095 0.000 0.803 229 E CB -0.159 29.661 29.700 0.199 0.000 0.750 229 E HN 0.343 nan 8.360 nan 0.000 0.448 230 V N 0.943 120.832 119.914 -0.042 0.000 2.626 230 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 230 V C 2.515 178.672 176.094 0.106 0.000 1.067 230 V CA 1.856 64.188 62.300 0.054 0.000 1.081 230 V CB -0.609 31.113 31.823 -0.167 0.000 0.686 230 V HN 0.250 nan 8.190 nan 0.000 0.468 231 R N 0.241 120.746 120.500 0.008 0.000 2.075 231 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 231 R C 2.386 178.738 176.300 0.086 0.000 1.126 231 R CA 1.433 57.536 56.100 0.005 0.000 0.963 231 R CB -0.429 29.841 30.300 -0.050 0.000 0.858 231 R HN 0.492 nan 8.270 nan 0.000 0.435 232 A N 0.917 123.789 122.820 0.086 0.000 1.917 232 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 232 A C 2.106 179.768 177.584 0.129 0.000 1.182 232 A CA 1.350 53.444 52.037 0.094 0.000 0.633 232 A CB -0.523 18.530 19.000 0.088 0.000 0.819 232 A HN 0.330 nan 8.150 nan 0.000 0.448 233 L N -2.683 118.656 121.223 0.193 0.000 2.156 233 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 233 L C 2.402 179.451 176.870 0.299 0.000 1.095 233 L CA 1.010 56.005 54.840 0.259 0.000 0.770 233 L CB -0.412 41.865 42.059 0.363 0.000 0.914 233 L HN 0.473 nan 8.230 nan 0.000 0.439 234 F N 0.865 120.822 119.950 0.012 0.000 2.234 234 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 234 F C 2.417 178.124 175.800 -0.156 0.000 1.087 234 F CA 1.070 58.855 58.000 -0.358 0.000 1.340 234 F CB -0.017 38.613 39.000 -0.616 0.000 1.031 234 F HN -0.013 nan 8.300 nan 0.000 0.500 235 A N 0.289 123.174 122.820 0.108 0.000 2.067 235 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 235 A C 2.186 179.777 177.584 0.011 0.000 1.158 235 A CA 1.081 53.155 52.037 0.061 0.000 0.661 235 A CB -0.617 18.425 19.000 0.070 0.000 0.801 235 A HN 0.427 nan 8.150 nan 0.000 0.452 236 R N -1.307 119.208 120.500 0.024 0.000 2.152 236 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 236 R C 1.732 178.029 176.300 -0.005 0.000 1.117 236 R CA 0.767 56.880 56.100 0.022 0.000 0.981 236 R CB -0.359 29.969 30.300 0.047 0.000 0.870 236 R HN 0.696 nan 8.270 nan 0.000 0.451 237 G N 1.457 110.225 108.800 -0.052 0.000 2.189 237 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 237 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 237 G C 0.558 175.454 174.900 -0.006 0.000 0.975 237 G CA 0.872 45.931 45.100 -0.069 0.000 0.644 237 G HN 0.598 nan 8.290 nan 0.000 0.537 238 D N -0.634 119.782 120.400 0.027 0.000 2.398 238 D HA 0.293 4.933 4.640 -0.000 0.000 0.210 238 D C 0.672 177.009 176.300 0.062 0.000 1.094 238 D CA -0.173 53.857 54.000 0.050 0.000 0.839 238 D CB 0.138 40.959 40.800 0.034 0.000 0.963 238 D HN 0.249 nan 8.370 nan 0.000 0.506 239 L N 1.707 122.971 121.223 0.068 0.000 2.334 239 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 239 L C -0.066 176.809 176.870 0.007 0.000 1.036 239 L CA -0.928 53.881 54.840 -0.052 0.000 0.807 239 L CB 1.266 43.288 42.059 -0.061 0.000 1.231 239 L HN 0.198 nan 8.230 nan 0.000 0.438 240 H N -2.775 116.208 119.070 -0.146 0.000 2.985 240 H HA 0.441 4.997 4.556 -0.000 0.000 0.360 240 H C 0.448 175.597 175.328 -0.297 0.000 1.221 240 H CA -0.448 55.522 56.048 -0.130 0.000 1.121 240 H CB 0.511 30.254 29.762 -0.031 0.000 1.854 240 H HN 0.465 nan 8.280 nan 0.000 0.551 241 T N -2.770 111.727 114.554 -0.096 0.000 3.308 241 T HA -0.025 4.325 4.350 -0.000 0.000 0.255 241 T C 0.014 174.703 174.700 -0.017 0.000 1.162 241 T CA 0.610 62.609 62.100 -0.168 0.000 1.031 241 T CB -0.444 68.376 68.868 -0.079 0.000 0.973 241 T HN 0.592 nan 8.240 nan 0.000 0.544 242 D N 0.267 120.776 120.400 0.182 0.000 2.402 242 D HA 0.275 4.915 4.640 -0.000 0.000 0.216 242 D C -0.321 176.004 176.300 0.041 0.000 1.128 242 D CA -0.213 53.889 54.000 0.169 0.000 0.833 242 D CB 0.350 41.316 40.800 0.276 0.000 0.971 242 D HN 0.323 nan 8.370 nan 0.000 0.503 243 L N 0.804 121.900 121.223 -0.212 0.000 2.295 243 L HA 0.313 4.653 4.340 -0.000 0.000 0.285 243 L C -1.474 175.273 176.870 -0.205 0.000 1.035 243 L CA -1.967 52.705 54.840 -0.281 0.000 0.806 243 L CB 1.768 43.503 42.059 -0.540 0.000 1.214 243 L HN -0.280 nan 8.230 nan 0.000 0.426 244 P HA -0.203 nan 4.420 nan 0.000 0.216 244 P C 1.589 178.811 177.300 -0.129 0.000 1.150 244 P CA 1.680 64.760 63.100 -0.033 0.000 0.843 244 P CB 0.249 32.017 31.700 0.114 0.000 0.787 245 S N -0.944 114.538 115.700 -0.365 0.000 2.370 245 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 245 S C 1.845 176.151 174.600 -0.490 0.000 1.033 245 S CA 1.364 59.160 58.200 -0.674 0.000 1.011 245 S CB -1.362 61.108 63.200 -1.217 0.000 0.852 245 S HN -0.051 nan 8.310 nan 0.000 0.457 246 I N 1.698 121.993 120.570 -0.458 0.000 2.876 246 I HA 0.125 4.295 4.170 -0.000 0.000 0.264 246 I C 2.392 178.366 176.117 -0.238 0.000 1.204 246 I CA 0.637 61.666 61.300 -0.453 0.000 1.485 246 I CB -1.128 36.392 38.000 -0.800 0.000 1.103 246 I HN 0.342 nan 8.210 nan 0.000 0.446 247 R N -0.296 120.100 120.500 -0.173 0.000 2.313 247 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 247 R C 0.637 176.943 176.300 0.010 0.000 0.958 247 R CA -0.089 55.973 56.100 -0.065 0.000 1.047 247 R CB -0.149 30.121 30.300 -0.051 0.000 0.955 247 R HN 0.246 nan 8.270 nan 0.000 0.481 248 C N 1.399 120.710 119.300 0.019 0.000 2.679 248 C HA 0.047 4.507 4.460 -0.000 0.000 0.417 248 C C 1.175 176.313 174.990 0.246 0.000 1.302 248 C CA -0.882 58.202 59.018 0.109 0.000 1.973 248 C CB 0.332 28.100 27.740 0.046 0.000 2.715 248 C HN 0.132 nan 8.230 nan 0.000 0.628 249 V N 4.957 124.990 119.914 0.198 0.000 2.644 249 V HA 0.356 4.475 4.120 -0.000 0.000 0.305 249 V C 1.446 177.728 176.094 0.313 0.000 1.053 249 V CA 2.139 64.545 62.300 0.178 0.000 1.186 249 V CB -0.175 31.705 31.823 0.096 0.000 0.895 249 V HN 1.361 nan 8.190 nan 0.000 0.490 250 G N 3.929 112.900 108.800 0.285 0.000 3.206 250 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 250 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 250 G C 0.731 175.868 174.900 0.395 0.000 1.350 250 G CA 0.700 46.089 45.100 0.481 0.000 0.836 250 G HN 0.665 nan 8.290 nan 0.000 0.548 251 Y N 1.081 121.636 120.300 0.425 0.000 2.165 251 Y HA -0.042 4.507 4.550 -0.000 0.000 0.286 251 Y C 3.007 179.032 175.900 0.208 0.000 1.155 251 Y CA 2.360 60.625 58.100 0.275 0.000 1.164 251 Y CB -0.374 38.206 38.460 0.200 0.000 0.978 251 Y HN 0.388 nan 8.280 nan 0.000 0.513 252 R N 0.648 121.327 120.500 0.298 0.000 2.073 252 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 252 R C 1.981 178.422 176.300 0.235 0.000 1.134 252 R CA 1.788 58.005 56.100 0.194 0.000 0.952 252 R CB -0.454 29.911 30.300 0.109 0.000 0.850 252 R HN 0.261 nan 8.270 nan 0.000 0.433 253 Q N -0.591 119.322 119.800 0.187 0.000 2.050 253 Q HA -0.089 4.250 4.340 -0.000 0.000 0.202 253 Q C 1.978 178.082 176.000 0.173 0.000 0.980 253 Q CA 1.953 57.844 55.803 0.147 0.000 0.840 253 Q CB -0.359 28.429 28.738 0.083 0.000 0.898 253 Q HN 0.274 nan 8.270 nan 0.000 0.424 254 M N -0.782 118.909 119.600 0.152 0.000 2.213 254 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 254 M C 1.507 177.935 176.300 0.214 0.000 1.062 254 M CA 1.405 56.756 55.300 0.086 0.000 1.105 254 M CB -0.311 32.180 32.600 -0.181 0.000 1.385 254 M HN 0.410 nan 8.290 nan 0.000 0.417 255 W N -0.345 121.008 121.300 0.088 0.000 2.381 255 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 255 W C 1.963 178.559 176.519 0.128 0.000 1.205 255 W CA 1.552 58.989 57.345 0.154 0.000 1.285 255 W CB -0.439 29.142 29.460 0.202 0.000 1.133 255 W HN 0.191 nan 8.180 nan 0.000 0.521 256 S N -0.249 115.668 115.700 0.361 0.000 2.399 256 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 256 S C 1.410 176.090 174.600 0.133 0.000 1.022 256 S CA 1.531 59.871 58.200 0.233 0.000 0.983 256 S CB -0.748 62.570 63.200 0.197 0.000 0.803 256 S HN 0.424 nan 8.310 nan 0.000 0.480 257 Y N 2.059 122.352 120.300 -0.011 0.000 2.220 257 Y HA 0.055 4.605 4.550 -0.000 0.000 0.291 257 Y C 1.687 177.483 175.900 -0.174 0.000 1.129 257 Y CA 1.150 59.207 58.100 -0.072 0.000 1.161 257 Y CB -0.344 38.068 38.460 -0.080 0.000 0.997 257 Y HN 0.148 nan 8.280 nan 0.000 0.522 258 L N -0.027 120.937 121.223 -0.433 0.000 2.291 258 L HA -0.082 4.257 4.340 -0.000 0.000 0.214 258 L C 1.926 178.316 176.870 -0.801 0.000 1.120 258 L CA 0.891 55.222 54.840 -0.849 0.000 0.799 258 L CB -0.400 40.919 42.059 -1.234 0.000 0.925 258 L HN 0.150 nan 8.230 nan 0.000 0.446 259 E N 0.478 120.419 120.200 -0.431 0.000 2.502 259 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 259 E C 1.451 177.976 176.600 -0.124 0.000 1.062 259 E CA 0.698 57.010 56.400 -0.147 0.000 0.867 259 E CB 0.212 29.958 29.700 0.076 0.000 0.888 259 E HN 0.493 nan 8.360 nan 0.000 0.510 260 G N 1.941 110.619 108.800 -0.204 0.000 2.153 260 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 260 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 260 G C 0.733 175.607 174.900 -0.043 0.000 0.994 260 G CA 0.767 45.779 45.100 -0.147 0.000 0.698 260 G HN 0.398 nan 8.290 nan 0.000 0.521 261 E N -0.654 119.546 120.200 0.001 0.000 2.230 261 E HA 0.252 4.602 4.350 -0.000 0.000 0.192 261 E C 1.474 178.113 176.600 0.064 0.000 0.987 261 E CA 1.066 57.494 56.400 0.046 0.000 0.841 261 E CB 0.257 30.004 29.700 0.078 0.000 0.783 261 E HN 0.908 nan 8.360 nan 0.000 0.481 262 I N -2.377 118.247 120.570 0.089 0.000 2.969 262 I HA 0.404 4.574 4.170 -0.000 0.000 0.307 262 I C -0.087 176.151 176.117 0.201 0.000 1.149 262 I CA -1.338 60.036 61.300 0.124 0.000 1.008 262 I CB 2.093 40.169 38.000 0.127 0.000 1.232 262 I HN -0.212 nan 8.210 nan 0.000 0.435 263 S N 2.128 117.938 115.700 0.183 0.000 2.645 263 S HA 0.236 4.706 4.470 -0.000 0.000 0.266 263 S C 0.778 175.533 174.600 0.258 0.000 1.258 263 S CA -0.186 58.163 58.200 0.248 0.000 0.990 263 S CB 0.866 64.159 63.200 0.155 0.000 0.967 263 S HN 0.805 nan 8.310 nan 0.000 0.556 264 Y N 1.034 121.412 120.300 0.129 0.000 2.114 264 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 264 Y C 1.934 177.760 175.900 -0.124 0.000 1.143 264 Y CA 2.461 60.419 58.100 -0.236 0.000 1.135 264 Y CB -0.522 37.832 38.460 -0.176 0.000 0.980 264 Y HN 0.723 nan 8.280 nan 0.000 0.499 265 D N -0.128 120.362 120.400 0.150 0.000 2.178 265 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 265 D C 2.014 178.329 176.300 0.025 0.000 0.980 265 D CA 1.563 55.618 54.000 0.092 0.000 0.842 265 D CB -0.248 40.616 40.800 0.107 0.000 0.948 265 D HN 0.461 nan 8.370 nan 0.000 0.472 266 E N 0.366 120.586 120.200 0.032 0.000 2.106 266 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 266 E C 1.945 178.574 176.600 0.048 0.000 0.984 266 E CA 0.627 57.065 56.400 0.062 0.000 0.806 266 E CB -0.255 29.488 29.700 0.072 0.000 0.750 266 E HN 0.116 nan 8.360 nan 0.000 0.458 267 M N 0.039 119.603 119.600 -0.061 0.000 2.117 267 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 267 M C 1.786 178.011 176.300 -0.125 0.000 1.065 267 M CA 1.356 56.586 55.300 -0.117 0.000 1.114 267 M CB -0.227 32.189 32.600 -0.308 0.000 1.361 267 M HN 0.150 nan 8.290 nan 0.000 0.408 268 V N 0.194 120.002 119.914 -0.176 0.000 2.427 268 V HA -0.273 3.846 4.120 -0.000 0.000 0.248 268 V C 2.270 178.315 176.094 -0.083 0.000 1.051 268 V CA 1.791 64.051 62.300 -0.067 0.000 1.048 268 V CB -1.260 30.505 31.823 -0.097 0.000 0.666 268 V HN 0.551 nan 8.190 nan 0.000 0.456 269 Y N 1.433 121.650 120.300 -0.138 0.000 2.163 269 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 269 Y C 2.677 178.472 175.900 -0.175 0.000 1.136 269 Y CA 1.621 59.647 58.100 -0.124 0.000 1.147 269 Y CB -0.221 38.199 38.460 -0.068 0.000 0.987 269 Y HN 0.088 nan 8.280 nan 0.000 0.509 270 R N -0.468 119.927 120.500 -0.175 0.000 2.092 270 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 270 R C 2.551 178.649 176.300 -0.337 0.000 1.119 270 R CA 1.029 56.970 56.100 -0.265 0.000 0.970 270 R CB -0.855 29.397 30.300 -0.079 0.000 0.864 270 R HN 0.503 nan 8.270 nan 0.000 0.440 271 G N 0.702 109.257 108.800 -0.408 0.000 2.421 271 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 271 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 271 G C 1.487 175.860 174.900 -0.879 0.000 1.171 271 G CA 0.642 45.358 45.100 -0.639 0.000 0.775 271 G HN 0.095 nan 8.290 nan 0.000 0.543 272 V N 0.759 120.104 119.914 -0.949 0.000 2.261 272 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 272 V C 3.102 178.920 176.094 -0.460 0.000 1.047 272 V CA 1.931 63.839 62.300 -0.654 0.000 1.015 272 V CB -0.918 30.660 31.823 -0.409 0.000 0.642 272 V HN 0.508 nan 8.190 nan 0.000 0.446 273 C N 0.420 119.424 119.300 -0.494 0.000 2.413 273 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 273 C C 3.112 177.921 174.990 -0.301 0.000 1.248 273 C CA 0.776 59.535 59.018 -0.431 0.000 1.742 273 C CB -1.518 25.892 27.740 -0.551 0.000 2.017 273 C HN 0.648 nan 8.230 nan 0.000 0.481 274 A N 0.304 122.955 122.820 -0.281 0.000 1.933 274 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 274 A C 2.175 179.675 177.584 -0.140 0.000 1.175 274 A CA 2.488 54.420 52.037 -0.176 0.000 0.628 274 A CB -0.965 17.950 19.000 -0.141 0.000 0.814 274 A HN 0.599 nan 8.150 nan 0.000 0.444 275 T N -0.440 114.004 114.554 -0.183 0.000 2.857 275 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 275 T C 2.030 176.680 174.700 -0.083 0.000 1.048 275 T CA 1.320 63.353 62.100 -0.112 0.000 1.139 275 T CB -0.185 68.607 68.868 -0.126 0.000 0.874 275 T HN 0.526 nan 8.240 nan 0.000 0.455 276 R N 1.055 121.471 120.500 -0.140 0.000 2.075 276 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 276 R C 2.694 178.972 176.300 -0.037 0.000 1.126 276 R CA 1.176 57.212 56.100 -0.106 0.000 0.963 276 R CB -0.260 29.841 30.300 -0.332 0.000 0.858 276 R HN 0.488 nan 8.270 nan 0.000 0.435 277 Q N 0.611 120.366 119.800 -0.075 0.000 2.124 277 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 277 Q C 2.149 178.143 176.000 -0.010 0.000 0.977 277 Q CA 1.230 57.008 55.803 -0.041 0.000 0.850 277 Q CB -0.190 28.508 28.738 -0.066 0.000 0.901 277 Q HN 0.200 nan 8.270 nan 0.000 0.429 278 L N 0.462 121.678 121.223 -0.011 0.000 2.017 278 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 278 L C 2.152 179.048 176.870 0.043 0.000 1.073 278 L CA 2.279 57.129 54.840 0.016 0.000 0.745 278 L CB -1.034 41.032 42.059 0.011 0.000 0.894 278 L HN 0.092 nan 8.230 nan 0.000 0.432 279 A N -0.306 122.540 122.820 0.044 0.000 1.908 279 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 279 A C 2.484 180.115 177.584 0.079 0.000 1.181 279 A CA 2.141 54.219 52.037 0.069 0.000 0.627 279 A CB -0.780 18.270 19.000 0.083 0.000 0.818 279 A HN 0.576 nan 8.150 nan 0.000 0.445 280 K N -0.438 120.004 120.400 0.070 0.000 2.044 280 K HA -0.202 4.117 4.320 -0.000 0.000 0.210 280 K C 2.313 178.943 176.600 0.050 0.000 1.049 280 K CA 1.741 58.063 56.287 0.058 0.000 0.927 280 K CB -0.186 32.341 32.500 0.045 0.000 0.713 280 K HN 0.508 nan 8.250 nan 0.000 0.443 281 R N 0.188 120.714 120.500 0.045 0.000 2.092 281 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 281 R C 2.490 178.871 176.300 0.135 0.000 1.119 281 R CA 1.423 57.544 56.100 0.035 0.000 0.970 281 R CB -0.215 30.099 30.300 0.024 0.000 0.864 281 R HN 0.362 nan 8.270 nan 0.000 0.440 282 Q N 0.541 120.449 119.800 0.180 0.000 2.124 282 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 282 Q C 2.114 178.256 176.000 0.237 0.000 0.977 282 Q CA 1.266 57.216 55.803 0.245 0.000 0.850 282 Q CB -0.072 28.747 28.738 0.135 0.000 0.901 282 Q HN 0.393 nan 8.270 nan 0.000 0.429 283 I N 0.043 120.717 120.570 0.174 0.000 2.439 283 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 283 I C 2.043 178.276 176.117 0.194 0.000 1.139 283 I CA 0.913 62.324 61.300 0.186 0.000 1.438 283 I CB -0.201 37.870 38.000 0.119 0.000 1.085 283 I HN 0.189 nan 8.210 nan 0.000 0.427 284 T N -0.251 114.385 114.554 0.135 0.000 2.746 284 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 284 T C 1.470 176.284 174.700 0.190 0.000 1.039 284 T CA 1.533 63.682 62.100 0.082 0.000 1.142 284 T CB -0.318 68.520 68.868 -0.050 0.000 0.866 284 T HN 0.415 nan 8.240 nan 0.000 0.444 285 W N 0.755 122.143 121.300 0.147 0.000 2.353 285 W HA -0.082 4.577 4.660 -0.000 0.000 0.319 285 W C 2.038 178.749 176.519 0.321 0.000 1.207 285 W CA -0.109 57.377 57.345 0.235 0.000 1.291 285 W CB -0.445 29.123 29.460 0.180 0.000 1.159 285 W HN 0.114 nan 8.180 nan 0.000 0.478 286 L N 0.405 121.903 121.223 0.459 0.000 2.129 286 L HA -0.135 4.204 4.340 -0.000 0.000 0.212 286 L C 0.967 178.152 176.870 0.526 0.000 1.087 286 L CA 1.459 56.509 54.840 0.350 0.000 0.757 286 L CB -1.524 40.692 42.059 0.261 0.000 0.896 286 L HN -0.116 nan 8.230 nan 0.000 0.434 287 R N -0.427 120.327 120.500 0.422 0.000 2.484 287 R HA 0.271 4.611 4.340 -0.000 0.000 0.293 287 R C 1.289 177.772 176.300 0.305 0.000 1.023 287 R CA 0.763 57.048 56.100 0.308 0.000 1.037 287 R CB -0.150 30.245 30.300 0.159 0.000 0.951 287 R HN 0.417 nan 8.270 nan 0.000 0.418 288 G N 2.678 111.645 108.800 0.279 0.000 2.205 288 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 288 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 288 G C -0.127 174.937 174.900 0.273 0.000 0.980 288 G CA -0.216 45.017 45.100 0.221 0.000 0.632 288 G HN 0.690 nan 8.290 nan 0.000 0.533 289 W N 2.978 124.381 121.300 0.171 0.000 2.308 289 W HA 0.445 5.105 4.660 -0.000 0.000 0.324 289 W C 0.266 176.831 176.519 0.077 0.000 1.387 289 W CA 0.238 57.660 57.345 0.128 0.000 1.250 289 W CB 0.265 29.790 29.460 0.107 0.000 1.257 289 W HN 0.399 nan 8.180 nan 0.000 0.554 290 E N 2.669 122.901 120.200 0.052 0.000 2.338 290 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 290 E C 1.010 177.666 176.600 0.093 0.000 1.029 290 E CA 0.535 56.962 56.400 0.045 0.000 0.872 290 E CB 0.572 30.241 29.700 -0.052 0.000 1.015 290 E HN 0.681 nan 8.360 nan 0.000 0.417 291 G N 1.713 110.534 108.800 0.036 0.000 2.148 291 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 291 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 291 G C 0.252 175.112 174.900 -0.066 0.000 0.981 291 G CA 0.084 45.167 45.100 -0.028 0.000 0.670 291 G HN 0.391 nan 8.290 nan 0.000 0.528 292 V N 1.340 121.243 119.914 -0.019 0.000 2.508 292 V HA 0.410 4.529 4.120 -0.000 0.000 0.281 292 V C 0.565 176.481 176.094 -0.297 0.000 1.041 292 V CA -0.396 61.811 62.300 -0.155 0.000 1.016 292 V CB 0.815 32.513 31.823 -0.207 0.000 0.984 292 V HN 0.382 nan 8.190 nan 0.000 0.478 293 H N 3.147 122.017 119.070 -0.333 0.000 2.552 293 H HA 0.361 4.917 4.556 -0.000 0.000 0.311 293 H C -0.720 174.485 175.328 -0.205 0.000 1.071 293 H CA -0.395 55.559 56.048 -0.156 0.000 1.307 293 H CB 0.508 30.198 29.762 -0.119 0.000 1.416 293 H HN 0.650 nan 8.280 nan 0.000 0.464 294 W N 4.303 125.687 121.300 0.140 0.000 2.315 294 W HA 0.448 5.108 4.660 -0.000 0.000 0.316 294 W C -0.463 176.129 176.519 0.122 0.000 1.211 294 W CA -0.339 57.071 57.345 0.108 0.000 1.201 294 W CB 0.633 30.124 29.460 0.052 0.000 1.184 294 W HN 0.332 nan 8.180 nan 0.000 0.544 295 L N 2.329 123.710 121.223 0.263 0.000 2.301 295 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 295 L C -0.596 176.378 176.870 0.173 0.000 1.016 295 L CA -1.217 53.727 54.840 0.174 0.000 0.821 295 L CB 1.693 43.800 42.059 0.080 0.000 1.346 295 L HN 0.167 nan 8.230 nan 0.000 0.429 296 D N -0.380 120.087 120.400 0.112 0.000 2.303 296 D HA 0.263 4.903 4.640 -0.000 0.000 0.236 296 D C 0.535 176.871 176.300 0.061 0.000 1.068 296 D CA -0.167 53.889 54.000 0.093 0.000 0.830 296 D CB 2.019 42.862 40.800 0.072 0.000 1.109 296 D HN 0.422 nan 8.370 nan 0.000 0.496 297 S N 2.672 118.409 115.700 0.062 0.000 2.359 297 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 297 S C 1.050 175.668 174.600 0.030 0.000 1.035 297 S CA 0.747 58.972 58.200 0.042 0.000 1.018 297 S CB -0.143 63.085 63.200 0.046 0.000 0.876 297 S HN 0.644 nan 8.310 nan 0.000 0.448 298 E N 1.088 121.306 120.200 0.031 0.000 2.494 298 E HA -0.072 4.278 4.350 -0.000 0.000 0.262 298 E C 0.985 177.596 176.600 0.019 0.000 1.294 298 E CA 0.099 56.512 56.400 0.022 0.000 1.062 298 E CB 0.265 29.977 29.700 0.020 0.000 0.982 298 E HN 0.118 nan 8.360 nan 0.000 0.495 299 K N -0.044 120.364 120.400 0.014 0.000 2.248 299 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 299 K C -1.177 175.429 176.600 0.011 0.000 1.044 299 K CA 1.603 57.897 56.287 0.011 0.000 0.933 299 K CB -1.059 31.447 32.500 0.009 0.000 0.723 299 K HN 0.359 nan 8.250 nan 0.000 0.475 300 P HA -0.078 nan 4.420 nan 0.000 0.299 300 P C -0.266 177.040 177.300 0.010 0.000 1.515 300 P CA 0.616 63.726 63.100 0.016 0.000 0.770 300 P CB -0.301 31.415 31.700 0.027 0.000 1.614 301 E N -0.256 119.947 120.200 0.005 0.000 2.219 301 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 301 E C 0.587 177.179 176.600 -0.014 0.000 0.998 301 E CA 0.937 57.335 56.400 -0.004 0.000 0.818 301 E CB -0.457 29.241 29.700 -0.003 0.000 0.741 301 E HN 0.460 nan 8.360 nan 0.000 0.477 302 Q N 0.023 119.818 119.800 -0.009 0.000 2.516 302 Q HA 0.145 4.485 4.340 -0.000 0.000 0.245 302 Q C 0.632 176.622 176.000 -0.016 0.000 0.958 302 Q CA 0.276 56.071 55.803 -0.014 0.000 0.959 302 Q CB 0.160 28.894 28.738 -0.006 0.000 1.403 302 Q HN 0.248 nan 8.270 nan 0.000 0.405 303 A N 0.564 123.368 122.820 -0.027 0.000 2.238 303 A HA -0.036 4.284 4.320 -0.000 0.000 0.210 303 A C 1.833 179.367 177.584 -0.083 0.000 1.179 303 A CA 0.015 52.032 52.037 -0.032 0.000 0.827 303 A CB -0.027 18.959 19.000 -0.023 0.000 0.856 303 A HN 0.535 nan 8.150 nan 0.000 0.488 304 R N 0.195 120.642 120.500 -0.088 0.000 2.159 304 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 304 R C 0.630 176.869 176.300 -0.103 0.000 1.131 304 R CA 1.633 57.660 56.100 -0.121 0.000 0.982 304 R CB -0.645 29.604 30.300 -0.085 0.000 0.868 304 R HN 0.253 nan 8.270 nan 0.000 0.453 305 D N 1.201 121.566 120.400 -0.058 0.000 2.144 305 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 305 D C 1.707 177.992 176.300 -0.024 0.000 0.984 305 D CA 1.240 55.221 54.000 -0.032 0.000 0.834 305 D CB -0.193 40.600 40.800 -0.012 0.000 0.955 305 D HN 0.499 nan 8.370 nan 0.000 0.465 306 E N 0.458 120.645 120.200 -0.023 0.000 2.150 306 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 306 E C 2.031 178.632 176.600 0.001 0.000 0.985 306 E CA 0.380 56.795 56.400 0.024 0.000 0.814 306 E CB 0.325 30.067 29.700 0.070 0.000 0.752 306 E HN 0.012 nan 8.360 nan 0.000 0.466 307 V N 1.328 121.134 119.914 -0.179 0.000 2.323 307 V HA -0.237 3.882 4.120 -0.000 0.000 0.244 307 V C 2.410 178.456 176.094 -0.079 0.000 1.041 307 V CA 0.972 63.047 62.300 -0.376 0.000 1.025 307 V CB -0.441 31.005 31.823 -0.629 0.000 0.656 307 V HN 0.394 nan 8.190 nan 0.000 0.451 308 L N 0.285 121.467 121.223 -0.068 0.000 2.089 308 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 308 L C 2.518 179.403 176.870 0.025 0.000 1.079 308 L CA 2.313 57.144 54.840 -0.014 0.000 0.758 308 L CB -1.074 40.973 42.059 -0.020 0.000 0.891 308 L HN 0.559 nan 8.230 nan 0.000 0.433 309 Q N -1.042 118.776 119.800 0.030 0.000 2.123 309 Q HA -0.106 4.234 4.340 -0.000 0.000 0.196 309 Q C 2.190 178.220 176.000 0.049 0.000 0.958 309 Q CA 1.216 57.044 55.803 0.040 0.000 0.841 309 Q CB 0.261 29.022 28.738 0.039 0.000 0.915 309 Q HN 0.320 nan 8.270 nan 0.000 0.455 310 V N 0.790 120.742 119.914 0.063 0.000 2.295 310 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 310 V C 2.308 178.412 176.094 0.017 0.000 1.049 310 V CA 1.723 64.008 62.300 -0.024 0.000 1.024 310 V CB -0.406 31.338 31.823 -0.130 0.000 0.648 310 V HN 0.344 nan 8.190 nan 0.000 0.447 311 V N -0.446 119.600 119.914 0.221 0.000 3.129 311 V HA 0.322 4.442 4.120 -0.000 0.000 0.259 311 V C 1.145 177.351 176.094 0.187 0.000 1.116 311 V CA 1.052 63.570 62.300 0.363 0.000 1.127 311 V CB -0.656 31.363 31.823 0.327 0.000 0.742 311 V HN 0.850 nan 8.190 nan 0.000 0.474 312 G N 0.113 108.979 108.800 0.109 0.000 2.916 312 G HA2 0.007 3.967 3.960 -0.000 0.000 0.533 312 G HA3 0.007 3.967 3.960 -0.000 0.000 0.533 312 G C 0.075 175.007 174.900 0.054 0.000 1.516 312 G CA -0.333 44.808 45.100 0.069 0.000 0.944 312 G HN 1.647 nan 8.290 nan 0.000 0.555 313 A N 0.455 123.297 122.820 0.036 0.000 2.511 313 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 313 A C 0.827 178.426 177.584 0.025 0.000 1.069 313 A CA 0.535 52.587 52.037 0.024 0.000 0.763 313 A CB -0.043 18.968 19.000 0.018 0.000 1.001 313 A HN 1.153 nan 8.150 nan 0.000 0.498 314 I N 0.000 120.581 120.570 0.019 0.000 2.984 314 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 314 I CA 0.000 61.309 61.300 0.015 0.000 1.566 314 I CB 0.000 38.007 38.000 0.012 0.000 1.214 314 I HN 0.000 nan 8.210 nan 0.000 0.494