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 3ifc_1_A DATA FIRST_RESID 9 DATA SEQUENCE DMLTLTRYVM EKGRQAKGTG ELTQLLNSML TAIKAISSAV RKAGLAHLYG DATA SEQUENCE IAGSXXXXXX QVKKLDVLSN SLVINMLQSS YSTCVLVSEE NKDAIITAKE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LASIGTIFAI YRKTSEDEPS EKDALQCGRN DATA SEQUENCE IVAAGYALYG SATLVALSTG QGVDLFMLDP ALGEFVLVEK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKY FDAATTEYVQ KKKFPEDGSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANQ KSPKGKLRLL YECNPVAYII EQAGGLATTG TQPVLDVKPE DATA SEQUENCE AIHQRVPLIL GSPEDVQEYL TCVQKNQAG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.360 176.300 0.099 0.000 2.045 9 D CA 0.000 54.050 54.000 0.083 0.000 0.868 9 D CB 0.000 40.855 40.800 0.092 0.000 0.688 10 M N 0.890 120.585 119.600 0.159 0.000 2.506 10 M HA 0.224 4.704 4.480 -0.000 0.000 0.260 10 M C 1.915 178.308 176.300 0.155 0.000 1.104 10 M CA 0.305 55.703 55.300 0.162 0.000 1.112 10 M CB 0.045 32.780 32.600 0.224 0.000 1.401 10 M HN 0.499 nan 8.290 nan 0.000 0.473 11 L N -0.567 120.744 121.223 0.147 0.000 3.370 11 L HA -0.268 4.072 4.340 -0.000 0.000 0.308 11 L C 0.569 177.530 176.870 0.152 0.000 4.222 11 L CA 2.403 57.310 54.840 0.112 0.000 1.163 11 L CB -1.944 40.161 42.059 0.078 0.000 3.373 11 L HN 0.485 nan 8.230 nan 0.000 0.809 12 T N -1.108 113.541 114.554 0.158 0.000 2.909 12 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 12 T C 1.062 175.876 174.700 0.191 0.000 1.002 12 T CA 0.010 62.209 62.100 0.164 0.000 1.074 12 T CB 1.994 70.926 68.868 0.107 0.000 0.984 12 T HN 0.357 nan 8.240 nan 0.000 0.495 13 L N 2.718 124.011 121.223 0.116 0.000 2.042 13 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 13 L C 2.571 179.418 176.870 -0.038 0.000 1.076 13 L CA 2.178 56.917 54.840 -0.168 0.000 0.749 13 L CB -1.616 40.136 42.059 -0.512 0.000 0.893 13 L HN 0.985 nan 8.230 nan 0.000 0.432 14 T N -0.190 114.370 114.554 0.009 0.000 2.635 14 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 14 T C 1.988 176.713 174.700 0.041 0.000 1.040 14 T CA 1.916 64.025 62.100 0.015 0.000 1.156 14 T CB -0.232 68.650 68.868 0.022 0.000 0.863 14 T HN 0.388 nan 8.240 nan 0.000 0.430 15 R N -0.603 119.943 120.500 0.076 0.000 2.092 15 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 15 R C 2.319 178.680 176.300 0.102 0.000 1.119 15 R CA 1.208 57.355 56.100 0.078 0.000 0.970 15 R CB -0.458 29.893 30.300 0.084 0.000 0.864 15 R HN 0.464 nan 8.270 nan 0.000 0.440 16 Y N 1.155 121.476 120.300 0.035 0.000 2.114 16 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 16 Y C 2.222 178.135 175.900 0.021 0.000 1.143 16 Y CA 1.376 59.514 58.100 0.063 0.000 1.135 16 Y CB -0.216 38.345 38.460 0.168 0.000 0.980 16 Y HN -0.254 nan 8.280 nan 0.000 0.499 17 V N 0.188 120.181 119.914 0.132 0.000 2.407 17 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 17 V C 2.353 178.425 176.094 -0.037 0.000 1.055 17 V CA 2.067 64.380 62.300 0.022 0.000 1.049 17 V CB -0.676 31.134 31.823 -0.021 0.000 0.662 17 V HN 0.539 nan 8.190 nan 0.000 0.455 18 M N 0.430 120.015 119.600 -0.025 0.000 2.086 18 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 18 M C 1.929 178.197 176.300 -0.053 0.000 1.067 18 M CA 2.042 57.323 55.300 -0.032 0.000 1.116 18 M CB -0.535 32.056 32.600 -0.015 0.000 1.348 18 M HN 0.269 nan 8.290 nan 0.000 0.407 19 E N -0.081 120.072 120.200 -0.078 0.000 2.107 19 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 19 E C 1.833 178.350 176.600 -0.139 0.000 0.982 19 E CA 1.244 57.582 56.400 -0.103 0.000 0.809 19 E CB -0.087 29.541 29.700 -0.120 0.000 0.756 19 E HN 0.327 nan 8.360 nan 0.000 0.459 20 K N -0.324 119.956 120.400 -0.200 0.000 2.097 20 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 20 K C 2.100 178.649 176.600 -0.085 0.000 1.049 20 K CA 1.205 57.390 56.287 -0.170 0.000 0.933 20 K CB -0.816 31.570 32.500 -0.189 0.000 0.717 20 K HN 0.289 nan 8.250 nan 0.000 0.442 21 G N 1.474 110.235 108.800 -0.066 0.000 2.421 21 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 21 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 21 G C 1.676 176.558 174.900 -0.029 0.000 1.171 21 G CA 0.561 45.638 45.100 -0.037 0.000 0.775 21 G HN 0.282 nan 8.290 nan 0.000 0.543 22 R N -0.039 120.439 120.500 -0.037 0.000 2.083 22 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 22 R C 2.825 179.108 176.300 -0.028 0.000 1.137 22 R CA 1.731 57.814 56.100 -0.029 0.000 0.951 22 R CB -0.420 29.861 30.300 -0.032 0.000 0.851 22 R HN 0.416 nan 8.270 nan 0.000 0.434 23 Q N -0.072 119.703 119.800 -0.041 0.000 2.124 23 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 23 Q C 2.068 178.055 176.000 -0.022 0.000 0.977 23 Q CA 1.555 57.337 55.803 -0.036 0.000 0.850 23 Q CB -0.089 28.617 28.738 -0.053 0.000 0.901 23 Q HN 0.396 nan 8.270 nan 0.000 0.429 24 A N 0.750 123.558 122.820 -0.020 0.000 2.172 24 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 24 A C 0.459 178.045 177.584 0.004 0.000 1.154 24 A CA 0.649 52.684 52.037 -0.003 0.000 0.701 24 A CB -0.165 18.836 19.000 0.001 0.000 0.789 24 A HN 0.341 nan 8.150 nan 0.000 0.465 25 K N -1.223 119.177 120.400 -0.001 0.000 3.071 25 K HA -0.160 4.160 4.320 -0.000 0.000 0.265 25 K C 0.607 177.215 176.600 0.013 0.000 1.060 25 K CA 0.155 56.444 56.287 0.004 0.000 0.767 25 K CB -2.189 30.314 32.500 0.005 0.000 1.241 25 K HN 0.671 nan 8.250 nan 0.000 0.486 26 G N 0.386 109.195 108.800 0.015 0.000 2.594 26 G HA2 0.157 4.117 3.960 -0.000 0.000 0.243 26 G HA3 0.157 4.117 3.960 -0.000 0.000 0.243 26 G C 1.111 176.026 174.900 0.025 0.000 1.229 26 G CA 0.127 45.245 45.100 0.030 0.000 0.843 26 G HN 0.304 nan 8.290 nan 0.000 0.578 27 T N -2.517 112.060 114.554 0.038 0.000 3.113 27 T HA 0.331 4.681 4.350 -0.000 0.000 0.256 27 T C 1.733 176.450 174.700 0.029 0.000 1.131 27 T CA 0.961 63.080 62.100 0.031 0.000 1.074 27 T CB 0.145 69.036 68.868 0.038 0.000 0.944 27 T HN 2.062 nan 8.240 nan 0.000 0.516 28 G N 1.069 109.888 108.800 0.032 0.000 2.179 28 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 28 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 28 G C 0.573 175.493 174.900 0.032 0.000 0.990 28 G CA 0.489 45.601 45.100 0.019 0.000 0.646 28 G HN 0.571 nan 8.290 nan 0.000 0.517 29 E N -0.347 119.898 120.200 0.076 0.000 2.046 29 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 29 E C 2.420 179.061 176.600 0.069 0.000 0.982 29 E CA 1.351 57.825 56.400 0.124 0.000 0.800 29 E CB -0.117 29.715 29.700 0.219 0.000 0.756 29 E HN 0.489 nan 8.360 nan 0.000 0.449 30 L N 0.779 122.004 121.223 0.003 0.000 2.093 30 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 30 L C 2.241 179.019 176.870 -0.154 0.000 1.085 30 L CA 1.895 56.584 54.840 -0.251 0.000 0.755 30 L CB -0.688 41.188 42.059 -0.305 0.000 0.904 30 L HN 0.125 nan 8.230 nan 0.000 0.435 31 T N -0.651 113.858 114.554 -0.076 0.000 2.665 31 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 31 T C 1.831 176.490 174.700 -0.068 0.000 1.035 31 T CA 1.569 63.630 62.100 -0.066 0.000 1.151 31 T CB -0.187 68.657 68.868 -0.039 0.000 0.862 31 T HN 0.387 nan 8.240 nan 0.000 0.438 32 Q N 0.226 120.000 119.800 -0.045 0.000 2.124 32 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 32 Q C 2.421 178.385 176.000 -0.061 0.000 0.977 32 Q CA 0.889 56.672 55.803 -0.034 0.000 0.850 32 Q CB -0.609 28.132 28.738 0.005 0.000 0.901 32 Q HN 0.386 nan 8.270 nan 0.000 0.429 33 L N 0.510 121.681 121.223 -0.086 0.000 2.056 33 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 33 L C 2.135 178.895 176.870 -0.184 0.000 1.078 33 L CA 1.420 56.183 54.840 -0.129 0.000 0.749 33 L CB -0.674 41.285 42.059 -0.167 0.000 0.901 33 L HN 0.127 nan 8.230 nan 0.000 0.433 34 L N -0.462 120.651 121.223 -0.183 0.000 2.017 34 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 34 L C 2.376 179.132 176.870 -0.189 0.000 1.073 34 L CA 1.265 55.986 54.840 -0.198 0.000 0.745 34 L CB -0.843 41.128 42.059 -0.146 0.000 0.894 34 L HN 0.357 nan 8.230 nan 0.000 0.432 35 N N -0.271 118.350 118.700 -0.132 0.000 2.104 35 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 35 N C 2.026 177.471 175.510 -0.108 0.000 1.024 35 N CA 1.666 54.655 53.050 -0.102 0.000 0.853 35 N CB -0.342 38.106 38.487 -0.065 0.000 1.008 35 N HN 0.204 nan 8.380 nan 0.000 0.424 36 S N 0.953 116.583 115.700 -0.118 0.000 2.356 36 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 36 S C 1.942 176.434 174.600 -0.180 0.000 1.032 36 S CA 1.093 59.221 58.200 -0.122 0.000 1.005 36 S CB -0.222 62.914 63.200 -0.108 0.000 0.867 36 S HN 0.262 nan 8.310 nan 0.000 0.449 37 M N 1.414 120.851 119.600 -0.272 0.000 2.108 37 M HA -0.012 4.468 4.480 -0.000 0.000 0.261 37 M C 1.603 177.728 176.300 -0.292 0.000 1.066 37 M CA 1.434 56.500 55.300 -0.390 0.000 1.107 37 M CB -0.436 31.747 32.600 -0.695 0.000 1.356 37 M HN 0.167 nan 8.290 nan 0.000 0.406 38 L N -1.049 120.034 121.223 -0.233 0.000 2.156 38 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 38 L C 2.121 178.998 176.870 0.012 0.000 1.095 38 L CA 1.556 56.315 54.840 -0.135 0.000 0.770 38 L CB -1.838 40.118 42.059 -0.171 0.000 0.914 38 L HN 0.344 nan 8.230 nan 0.000 0.439 39 T N 0.336 114.874 114.554 -0.027 0.000 2.777 39 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 39 T C 2.028 176.723 174.700 -0.008 0.000 1.040 39 T CA 1.290 63.389 62.100 -0.002 0.000 1.141 39 T CB -0.058 68.794 68.868 -0.026 0.000 0.868 39 T HN 0.401 nan 8.240 nan 0.000 0.444 40 A N 1.122 123.909 122.820 -0.056 0.000 1.902 40 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 40 A C 2.274 179.862 177.584 0.006 0.000 1.181 40 A CA 1.203 53.206 52.037 -0.058 0.000 0.623 40 A CB -0.811 18.110 19.000 -0.131 0.000 0.818 40 A HN 0.513 nan 8.150 nan 0.000 0.443 41 I N -0.446 120.152 120.570 0.047 0.000 2.208 41 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 41 I C 2.466 178.735 176.117 0.252 0.000 1.097 41 I CA 1.571 62.989 61.300 0.198 0.000 1.363 41 I CB -0.212 37.906 38.000 0.196 0.000 1.051 41 I HN 0.308 nan 8.210 nan 0.000 0.413 42 K N 0.650 121.172 120.400 0.203 0.000 2.057 42 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 42 K C 2.240 178.858 176.600 0.030 0.000 1.049 42 K CA 1.534 57.887 56.287 0.109 0.000 0.931 42 K CB -0.256 32.273 32.500 0.049 0.000 0.714 42 K HN 0.325 nan 8.250 nan 0.000 0.440 43 A N 1.424 124.252 122.820 0.013 0.000 1.898 43 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 43 A C 2.110 179.663 177.584 -0.052 0.000 1.181 43 A CA 1.167 53.190 52.037 -0.022 0.000 0.620 43 A CB -0.500 18.485 19.000 -0.025 0.000 0.819 43 A HN 0.158 nan 8.150 nan 0.000 0.442 44 I N -0.898 119.637 120.570 -0.057 0.000 2.179 44 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 44 I C 2.813 178.722 176.117 -0.346 0.000 1.088 44 I CA 1.427 62.624 61.300 -0.172 0.000 1.357 44 I CB -0.324 37.593 38.000 -0.138 0.000 1.051 44 I HN 0.377 nan 8.210 nan 0.000 0.409 45 S N -0.030 115.510 115.700 -0.266 0.000 2.365 45 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 45 S C 2.310 176.825 174.600 -0.141 0.000 1.039 45 S CA 2.174 60.239 58.200 -0.225 0.000 1.033 45 S CB -0.371 62.891 63.200 0.103 0.000 0.887 45 S HN 0.467 nan 8.310 nan 0.000 0.447 46 S N 0.538 116.186 115.700 -0.087 0.000 2.359 46 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 46 S C 2.061 176.620 174.600 -0.068 0.000 1.035 46 S CA 1.584 59.747 58.200 -0.062 0.000 1.018 46 S CB -0.754 62.418 63.200 -0.046 0.000 0.876 46 S HN 0.686 nan 8.310 nan 0.000 0.448 47 A N 0.542 123.309 122.820 -0.088 0.000 1.898 47 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 47 A C 2.327 179.859 177.584 -0.087 0.000 1.181 47 A CA 1.611 53.603 52.037 -0.074 0.000 0.620 47 A CB -0.934 18.022 19.000 -0.073 0.000 0.819 47 A HN 0.448 nan 8.150 nan 0.000 0.442 48 V N -0.171 119.648 119.914 -0.158 0.000 2.407 48 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 48 V C 2.531 178.583 176.094 -0.070 0.000 1.055 48 V CA 2.202 64.414 62.300 -0.147 0.000 1.049 48 V CB -0.752 30.893 31.823 -0.297 0.000 0.662 48 V HN 0.448 nan 8.190 nan 0.000 0.455 49 R N 0.021 120.484 120.500 -0.062 0.000 2.307 49 R HA 0.070 4.409 4.340 -0.000 0.000 0.199 49 R C 0.695 176.987 176.300 -0.015 0.000 1.000 49 R CA 0.133 56.218 56.100 -0.025 0.000 1.023 49 R CB -0.140 30.149 30.300 -0.018 0.000 0.908 49 R HN 0.293 nan 8.270 nan 0.000 0.473 50 K N -1.793 118.598 120.400 -0.015 0.000 3.299 50 K HA -0.139 4.181 4.320 -0.000 0.000 0.284 50 K C -0.542 176.067 176.600 0.015 0.000 1.235 50 K CA 0.835 57.125 56.287 0.006 0.000 0.833 50 K CB -2.629 29.878 32.500 0.011 0.000 1.330 50 K HN 0.315 nan 8.250 nan 0.000 0.510 51 A N 0.258 123.082 122.820 0.007 0.000 2.540 51 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 51 A C 1.646 179.257 177.584 0.044 0.000 1.061 51 A CA 1.533 53.582 52.037 0.019 0.000 0.758 51 A CB -0.082 18.920 19.000 0.003 0.000 0.991 51 A HN 1.340 nan 8.150 nan 0.000 0.502 52 G N 1.101 109.951 108.800 0.084 0.000 2.179 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 52 G C 0.804 175.805 174.900 0.169 0.000 0.977 52 G CA 0.678 45.872 45.100 0.156 0.000 0.641 52 G HN 1.460 nan 8.290 nan 0.000 0.533 53 L N 0.954 122.249 121.223 0.120 0.000 2.081 53 L HA 0.208 4.548 4.340 -0.000 0.000 0.212 53 L C 2.992 179.978 176.870 0.193 0.000 1.080 53 L CA 3.169 58.102 54.840 0.155 0.000 0.754 53 L CB -0.548 41.568 42.059 0.096 0.000 0.893 53 L HN 0.720 nan 8.230 nan 0.000 0.433 54 A N -1.790 121.084 122.820 0.090 0.000 2.019 54 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 54 A C 2.133 179.704 177.584 -0.022 0.000 1.164 54 A CA 1.649 53.694 52.037 0.013 0.000 0.644 54 A CB -0.856 18.084 19.000 -0.099 0.000 0.805 54 A HN 0.672 nan 8.150 nan 0.000 0.449 55 H N -0.397 118.719 119.070 0.076 0.000 2.395 55 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 55 H C 2.039 177.390 175.328 0.038 0.000 1.070 55 H CA 1.464 57.540 56.048 0.047 0.000 1.356 55 H CB -0.205 29.572 29.762 0.025 0.000 1.401 55 H HN 0.421 nan 8.280 nan 0.000 0.524 56 L N -0.019 121.300 121.223 0.160 0.000 2.127 56 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 56 L C 1.536 178.337 176.870 -0.116 0.000 1.089 56 L CA 1.280 56.132 54.840 0.019 0.000 0.757 56 L CB -0.428 41.640 42.059 0.015 0.000 0.899 56 L HN 0.236 nan 8.230 nan 0.000 0.434 57 Y N -0.367 119.937 120.300 0.006 0.000 2.470 57 Y HA 0.218 4.768 4.550 -0.000 0.000 0.284 57 Y C 1.489 177.379 175.900 -0.018 0.000 1.188 57 Y CA 0.392 58.487 58.100 -0.008 0.000 1.269 57 Y CB 0.325 38.776 38.460 -0.015 0.000 1.094 57 Y HN 0.243 nan 8.280 nan 0.000 0.518 58 G N 0.377 109.211 108.800 0.057 0.000 2.140 58 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.211 58 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.211 58 G C 0.959 175.861 174.900 0.004 0.000 1.013 58 G CA 0.295 45.410 45.100 0.025 0.000 0.705 58 G HN 0.507 nan 8.290 nan 0.000 0.508 59 I N -0.099 120.444 120.570 -0.045 0.000 2.361 59 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 59 I C 2.279 178.356 176.117 -0.067 0.000 1.133 59 I CA 1.989 63.226 61.300 -0.105 0.000 1.413 59 I CB 0.029 37.872 38.000 -0.261 0.000 1.073 59 I HN 0.439 nan 8.210 nan 0.000 0.424 60 A N -0.150 122.657 122.820 -0.021 0.000 2.507 60 A HA 0.453 4.773 4.320 -0.000 0.000 0.270 60 A C 1.224 178.827 177.584 0.032 0.000 1.318 60 A CA 0.420 52.478 52.037 0.035 0.000 0.924 60 A CB -0.274 18.797 19.000 0.117 0.000 1.061 60 A HN 0.623 nan 8.150 nan 0.000 0.516 61 G N -1.199 107.611 108.800 0.018 0.000 2.130 61 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 61 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 61 G C 0.196 175.104 174.900 0.013 0.000 0.999 61 G CA 0.470 45.578 45.100 0.014 0.000 0.686 61 G HN 1.092 nan 8.290 nan 0.000 0.515 70 V N 0.858 120.785 119.914 0.021 0.000 2.548 70 V HA -0.048 4.072 4.120 -0.000 0.000 0.249 70 V C 1.832 177.936 176.094 0.017 0.000 1.055 70 V CA 2.397 64.710 62.300 0.022 0.000 1.065 70 V CB -0.197 31.642 31.823 0.027 0.000 0.681 70 V HN 0.345 nan 8.190 nan 0.000 0.462 71 K N 0.005 120.413 120.400 0.013 0.000 2.057 71 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 71 K C 2.343 178.947 176.600 0.007 0.000 1.049 71 K CA 1.874 58.166 56.287 0.009 0.000 0.931 71 K CB -0.182 32.321 32.500 0.006 0.000 0.714 71 K HN 0.495 nan 8.250 nan 0.000 0.440 72 K N 0.212 120.615 120.400 0.005 0.000 2.032 72 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 72 K C 1.912 178.514 176.600 0.003 0.000 1.048 72 K CA 1.121 57.409 56.287 0.002 0.000 0.927 72 K CB -0.128 32.371 32.500 -0.001 0.000 0.712 72 K HN 0.037 nan 8.250 nan 0.000 0.441 73 L N 1.577 122.802 121.223 0.004 0.000 2.141 73 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 73 L C 1.339 178.213 176.870 0.007 0.000 1.094 73 L CA 1.841 56.680 54.840 -0.000 0.000 0.763 73 L CB -0.606 41.452 42.059 -0.003 0.000 0.908 73 L HN 0.150 nan 8.230 nan 0.000 0.437 74 D N -0.931 119.478 120.400 0.016 0.000 2.104 74 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 74 D C 2.330 178.646 176.300 0.026 0.000 0.994 74 D CA 1.524 55.539 54.000 0.025 0.000 0.830 74 D CB -0.118 40.695 40.800 0.021 0.000 0.959 74 D HN 0.205 nan 8.370 nan 0.000 0.452 75 V N 1.030 120.954 119.914 0.016 0.000 2.295 75 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 75 V C 2.507 178.610 176.094 0.016 0.000 1.049 75 V CA 1.093 63.403 62.300 0.015 0.000 1.024 75 V CB -0.497 31.330 31.823 0.007 0.000 0.648 75 V HN 0.128 nan 8.190 nan 0.000 0.447 76 L N 1.206 122.433 121.223 0.007 0.000 1.989 76 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 76 L C 2.757 179.629 176.870 0.003 0.000 1.071 76 L CA 2.712 57.552 54.840 -0.000 0.000 0.749 76 L CB -0.844 41.209 42.059 -0.010 0.000 0.890 76 L HN 0.529 nan 8.230 nan 0.000 0.431 77 S N -0.899 114.806 115.700 0.009 0.000 2.368 77 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 77 S C 1.967 176.597 174.600 0.050 0.000 1.030 77 S CA 1.369 59.580 58.200 0.019 0.000 0.999 77 S CB -1.131 62.087 63.200 0.030 0.000 0.844 77 S HN 0.609 nan 8.310 nan 0.000 0.459 78 N N 1.705 120.454 118.700 0.081 0.000 2.069 78 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 78 N C 1.764 177.328 175.510 0.090 0.000 1.031 78 N CA 1.826 54.961 53.050 0.141 0.000 0.852 78 N CB -0.662 37.894 38.487 0.116 0.000 1.018 78 N HN 0.465 nan 8.380 nan 0.000 0.423 79 S N -0.063 115.663 115.700 0.042 0.000 2.402 79 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 79 S C 1.919 176.512 174.600 -0.012 0.000 1.021 79 S CA 0.579 58.790 58.200 0.018 0.000 0.974 79 S CB -0.227 62.977 63.200 0.007 0.000 0.800 79 S HN 0.297 nan 8.310 nan 0.000 0.484 80 L N 0.794 122.003 121.223 -0.024 0.000 2.017 80 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 80 L C 2.344 179.153 176.870 -0.101 0.000 1.073 80 L CA 0.969 55.777 54.840 -0.052 0.000 0.745 80 L CB -0.643 41.388 42.059 -0.047 0.000 0.894 80 L HN 0.196 nan 8.230 nan 0.000 0.432 81 V N -0.020 119.806 119.914 -0.146 0.000 2.270 81 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 81 V C 2.301 178.209 176.094 -0.311 0.000 1.043 81 V CA 1.752 63.847 62.300 -0.342 0.000 1.014 81 V CB -0.272 31.160 31.823 -0.651 0.000 0.645 81 V HN 0.288 nan 8.190 nan 0.000 0.447 82 I N 0.720 121.203 120.570 -0.145 0.000 2.127 82 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 82 I C 2.444 178.527 176.117 -0.055 0.000 1.075 82 I CA 2.367 63.648 61.300 -0.032 0.000 1.334 82 I CB -0.595 37.453 38.000 0.080 0.000 1.040 82 I HN 0.424 nan 8.210 nan 0.000 0.405 83 N N 0.608 119.277 118.700 -0.051 0.000 2.120 83 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 83 N C 1.900 177.373 175.510 -0.062 0.000 1.024 83 N CA 1.524 54.546 53.050 -0.047 0.000 0.852 83 N CB 0.014 38.480 38.487 -0.035 0.000 1.003 83 N HN 0.066 nan 8.380 nan 0.000 0.424 84 M N 0.105 119.654 119.600 -0.086 0.000 2.117 84 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 84 M C 2.007 178.250 176.300 -0.095 0.000 1.065 84 M CA 1.091 56.337 55.300 -0.089 0.000 1.114 84 M CB -1.057 31.475 32.600 -0.114 0.000 1.361 84 M HN 0.273 nan 8.290 nan 0.000 0.408 85 L N -0.574 120.571 121.223 -0.130 0.000 2.027 85 L HA -0.241 4.099 4.340 -0.000 0.000 0.206 85 L C 2.571 179.401 176.870 -0.066 0.000 1.074 85 L CA 1.245 56.018 54.840 -0.112 0.000 0.745 85 L CB -0.758 41.214 42.059 -0.146 0.000 0.898 85 L HN 0.373 nan 8.230 nan 0.000 0.433 86 Q N -0.038 119.722 119.800 -0.068 0.000 2.061 86 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 86 Q C 2.286 178.202 176.000 -0.141 0.000 0.984 86 Q CA 2.031 57.780 55.803 -0.090 0.000 0.846 86 Q CB -0.256 28.435 28.738 -0.078 0.000 0.902 86 Q HN 0.586 nan 8.270 nan 0.000 0.421 87 S N 0.176 115.824 115.700 -0.086 0.000 2.555 87 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 87 S C 1.890 176.550 174.600 0.100 0.000 0.978 87 S CA 0.841 59.021 58.200 -0.033 0.000 0.934 87 S CB -0.161 63.050 63.200 0.018 0.000 0.766 87 S HN 0.378 nan 8.310 nan 0.000 0.533 88 S N 0.505 116.238 115.700 0.055 0.000 2.453 88 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 88 S C 0.745 175.506 174.600 0.269 0.000 1.005 88 S CA 0.483 58.754 58.200 0.120 0.000 0.949 88 S CB -1.145 62.075 63.200 0.033 0.000 0.774 88 S HN 0.658 nan 8.310 nan 0.000 0.510 89 Y N 0.281 120.587 120.300 0.009 0.000 4.668 89 Y HA -0.240 4.310 4.550 -0.000 0.000 0.234 89 Y C 1.385 177.311 175.900 0.043 0.000 1.056 89 Y CA 0.587 58.700 58.100 0.020 0.000 2.025 89 Y CB -2.245 36.224 38.460 0.014 0.000 1.613 89 Y HN 0.365 nan 8.280 nan 0.000 0.653 90 S N -1.176 114.613 115.700 0.148 0.000 2.539 90 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 90 S C 0.780 175.500 174.600 0.199 0.000 0.987 90 S CA 0.482 58.796 58.200 0.190 0.000 0.929 90 S CB 0.526 63.830 63.200 0.173 0.000 0.832 90 S HN 0.510 nan 8.310 nan 0.000 0.492 91 T N -1.326 113.292 114.554 0.106 0.000 2.908 91 T HA 0.491 4.841 4.350 -0.000 0.000 0.290 91 T C 0.877 175.607 174.700 0.050 0.000 1.034 91 T CA -0.551 61.610 62.100 0.102 0.000 1.010 91 T CB 1.518 70.430 68.868 0.073 0.000 1.068 91 T HN 0.227 nan 8.240 nan 0.000 0.481 92 C N 0.547 119.880 119.300 0.054 0.000 3.095 92 C HA 0.678 5.138 4.460 -0.000 0.000 0.472 92 C C 0.048 175.055 174.990 0.028 0.000 1.348 92 C CA -0.348 58.685 59.018 0.024 0.000 2.206 92 C CB -0.668 27.078 27.740 0.010 0.000 3.088 92 C HN 0.683 nan 8.230 nan 0.000 0.599 93 V N 1.948 121.894 119.914 0.053 0.000 2.808 93 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 93 V C -0.967 175.181 176.094 0.091 0.000 1.099 93 V CA -0.240 62.091 62.300 0.051 0.000 0.920 93 V CB 1.945 33.786 31.823 0.030 0.000 1.014 93 V HN 0.395 nan 8.190 nan 0.000 0.425 94 L N 3.951 125.229 121.223 0.092 0.000 2.381 94 L HA 0.762 5.102 4.340 -0.000 0.000 0.268 94 L C -1.021 175.878 176.870 0.049 0.000 0.997 94 L CA -0.952 53.978 54.840 0.151 0.000 0.818 94 L CB 2.371 44.583 42.059 0.254 0.000 1.310 94 L HN 0.348 nan 8.230 nan 0.000 0.416 95 V N 1.373 121.279 119.914 -0.013 0.000 2.448 95 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 95 V C -0.173 175.606 176.094 -0.525 0.000 1.025 95 V CA -0.334 61.871 62.300 -0.158 0.000 0.859 95 V CB 1.893 33.675 31.823 -0.069 0.000 0.988 95 V HN 0.804 nan 8.190 nan 0.000 0.431 96 S N 2.456 117.791 115.700 -0.607 0.000 2.503 96 S HA 0.323 4.793 4.470 -0.000 0.000 0.301 96 S C 0.887 175.059 174.600 -0.714 0.000 1.087 96 S CA -0.491 57.116 58.200 -0.990 0.000 1.042 96 S CB 1.769 64.535 63.200 -0.723 0.000 1.043 96 S HN 0.863 nan 8.310 nan 0.000 0.489 97 E N 2.240 121.822 120.200 -1.030 0.000 2.171 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 97 E C 0.761 177.174 176.600 -0.312 0.000 0.997 97 E CA 1.404 57.348 56.400 -0.760 0.000 0.810 97 E CB 0.092 29.484 29.700 -0.513 0.000 0.738 97 E HN 0.701 nan 8.360 nan 0.000 0.467 98 E N 0.294 120.346 120.200 -0.247 0.000 2.435 98 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 98 E C -0.176 176.364 176.600 -0.100 0.000 1.029 98 E CA 0.205 56.529 56.400 -0.128 0.000 0.865 98 E CB -0.030 29.634 29.700 -0.060 0.000 0.833 98 E HN 0.244 nan 8.360 nan 0.000 0.510 99 N N 0.518 119.162 118.700 -0.093 0.000 2.342 99 N HA 0.068 4.808 4.740 -0.000 0.000 0.293 99 N C 0.592 176.154 175.510 0.086 0.000 1.026 99 N CA -0.367 52.670 53.050 -0.022 0.000 0.857 99 N CB 2.206 40.683 38.487 -0.017 0.000 1.256 99 N HN -0.200 nan 8.380 nan 0.000 0.484 100 K N 0.798 121.238 120.400 0.067 0.000 2.032 100 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 100 K C -0.513 176.218 176.600 0.219 0.000 1.048 100 K CA 1.392 57.766 56.287 0.144 0.000 0.927 100 K CB 0.129 32.657 32.500 0.046 0.000 0.712 100 K HN 0.598 nan 8.250 nan 0.000 0.441 101 D N -0.626 119.832 120.400 0.096 0.000 2.272 101 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 101 D C -0.888 175.417 176.300 0.008 0.000 0.990 101 D CA -0.304 53.721 54.000 0.041 0.000 0.931 101 D CB 1.662 42.474 40.800 0.021 0.000 1.195 101 D HN 0.271 nan 8.370 nan 0.000 0.477 102 A N 0.909 123.716 122.820 -0.022 0.000 2.483 102 A HA 0.305 4.625 4.320 -0.000 0.000 0.238 102 A C 0.149 177.729 177.584 -0.007 0.000 1.070 102 A CA 0.084 52.103 52.037 -0.029 0.000 0.770 102 A CB -0.146 18.833 19.000 -0.035 0.000 1.008 102 A HN 0.487 nan 8.150 nan 0.000 0.497 103 I N 3.250 123.822 120.570 0.005 0.000 2.328 103 I HA 0.209 4.378 4.170 -0.000 0.000 0.287 103 I C -0.529 175.599 176.117 0.020 0.000 1.012 103 I CA -0.387 60.923 61.300 0.018 0.000 1.195 103 I CB 1.102 39.126 38.000 0.038 0.000 1.350 103 I HN 0.363 nan 8.210 nan 0.000 0.464 104 I N 5.279 125.854 120.570 0.008 0.000 2.352 104 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 104 I C 0.737 176.853 176.117 -0.002 0.000 1.036 104 I CA -0.172 61.130 61.300 0.004 0.000 1.336 104 I CB 0.771 38.769 38.000 -0.003 0.000 1.407 104 I HN 0.503 nan 8.210 nan 0.000 0.497 105 T N 5.807 120.358 114.554 -0.005 0.000 2.916 105 T HA 0.299 4.649 4.350 -0.000 0.000 0.303 105 T C 0.772 175.450 174.700 -0.038 0.000 1.025 105 T CA -0.369 61.715 62.100 -0.027 0.000 1.142 105 T CB 0.645 69.492 68.868 -0.035 0.000 0.947 105 T HN 0.744 nan 8.240 nan 0.000 0.544 106 A N 3.050 125.839 122.820 -0.052 0.000 2.587 106 A HA 0.068 4.388 4.320 -0.000 0.000 0.233 106 A C 1.697 179.251 177.584 -0.050 0.000 1.049 106 A CA -0.022 51.986 52.037 -0.049 0.000 0.754 106 A CB -0.072 18.894 19.000 -0.057 0.000 0.977 106 A HN 1.008 nan 8.150 nan 0.000 0.509 107 K N 1.212 121.595 120.400 -0.028 0.000 2.074 107 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 107 K C 1.805 178.399 176.600 -0.011 0.000 1.048 107 K CA 2.168 58.446 56.287 -0.015 0.000 0.926 107 K CB -0.048 32.450 32.500 -0.004 0.000 0.713 107 K HN 0.857 nan 8.250 nan 0.000 0.444 108 E N 0.709 120.902 120.200 -0.012 0.000 2.204 108 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 108 E C 0.765 177.365 176.600 -0.000 0.000 0.990 108 E CA 1.341 57.754 56.400 0.021 0.000 0.821 108 E CB -0.074 29.645 29.700 0.032 0.000 0.750 108 E HN 0.385 nan 8.360 nan 0.000 0.477 109 K N 0.596 120.893 120.400 -0.172 0.000 2.414 109 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 109 K C 0.439 176.905 176.600 -0.225 0.000 1.026 109 K CA -0.356 55.634 56.287 -0.494 0.000 1.108 109 K CB 0.777 32.884 32.500 -0.655 0.000 0.855 109 K HN -0.090 nan 8.250 nan 0.000 0.517 110 R N 0.892 121.354 120.500 -0.064 0.000 2.389 110 R HA 0.181 4.521 4.340 -0.000 0.000 0.295 110 R C 0.017 176.335 176.300 0.030 0.000 1.075 110 R CA 0.025 56.113 56.100 -0.019 0.000 1.005 110 R CB 0.721 31.015 30.300 -0.010 0.000 0.987 110 R HN 0.213 nan 8.270 nan 0.000 0.452 111 G N 1.656 110.478 108.800 0.038 0.000 3.262 111 G HA2 0.149 4.109 3.960 -0.000 0.000 0.229 111 G HA3 0.149 4.109 3.960 -0.000 0.000 0.229 111 G C -0.274 174.625 174.900 -0.002 0.000 1.280 111 G CA -0.441 44.691 45.100 0.052 0.000 0.951 111 G HN 0.541 nan 8.290 nan 0.000 0.589 112 K N -1.422 118.934 120.400 -0.072 0.000 2.243 112 K HA 0.150 4.469 4.320 -0.000 0.000 0.201 112 K C -0.282 176.123 176.600 -0.324 0.000 1.051 112 K CA 0.519 56.632 56.287 -0.290 0.000 0.970 112 K CB -0.028 32.088 32.500 -0.641 0.000 0.755 112 K HN 0.400 nan 8.250 nan 0.000 0.465 113 Y N -0.225 120.102 120.300 0.045 0.000 2.419 113 Y HA 0.275 4.825 4.550 -0.000 0.000 0.328 113 Y C -0.055 175.891 175.900 0.077 0.000 1.162 113 Y CA -0.974 57.163 58.100 0.063 0.000 1.174 113 Y CB 1.495 39.986 38.460 0.052 0.000 1.228 113 Y HN -0.383 nan 8.280 nan 0.000 0.473 114 V N 3.388 123.480 119.914 0.296 0.000 2.459 114 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 114 V C -0.811 175.463 176.094 0.300 0.000 1.029 114 V CA -0.870 61.572 62.300 0.237 0.000 0.874 114 V CB 1.624 33.558 31.823 0.186 0.000 0.985 114 V HN 0.509 nan 8.190 nan 0.000 0.438 115 V N 3.327 123.402 119.914 0.268 0.000 2.531 115 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 115 V C -0.363 175.952 176.094 0.368 0.000 1.034 115 V CA -0.524 61.970 62.300 0.323 0.000 0.865 115 V CB 1.763 33.750 31.823 0.273 0.000 0.995 115 V HN 0.953 nan 8.190 nan 0.000 0.424 116 C N 6.353 125.883 119.300 0.382 0.000 2.281 116 C HA 0.868 5.328 4.460 -0.000 0.000 0.325 116 C C -0.224 175.012 174.990 0.409 0.000 1.282 116 C CA -0.768 58.436 59.018 0.310 0.000 1.640 116 C CB -0.566 27.367 27.740 0.320 0.000 2.288 116 C HN 0.847 nan 8.230 nan 0.000 0.507 117 F N 0.645 120.711 119.950 0.194 0.000 2.631 117 F HA 0.683 5.210 4.527 -0.000 0.000 0.308 117 F C -1.060 174.759 175.800 0.031 0.000 1.097 117 F CA -1.034 57.077 58.000 0.185 0.000 0.952 117 F CB 1.165 40.263 39.000 0.163 0.000 1.307 117 F HN 0.318 nan 8.300 nan 0.000 0.450 118 D N 3.742 124.301 120.400 0.265 0.000 2.453 118 D HA 0.374 5.013 4.640 -0.000 0.000 0.238 118 D C -1.986 174.499 176.300 0.308 0.000 1.088 118 D CA -2.529 51.558 54.000 0.146 0.000 0.854 118 D CB 2.243 43.186 40.800 0.237 0.000 1.076 118 D HN 0.309 nan 8.370 nan 0.000 0.533 119 P HA -0.012 nan 4.420 nan 0.000 0.219 119 P C 0.422 177.864 177.300 0.237 0.000 1.150 119 P CA 0.259 63.559 63.100 0.335 0.000 0.814 119 P CB 0.913 32.808 31.700 0.326 0.000 0.787 120 L N 0.315 121.651 121.223 0.187 0.000 2.457 120 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 120 L C -1.015 175.942 176.870 0.145 0.000 1.377 120 L CA -0.700 54.245 54.840 0.175 0.000 0.887 120 L CB 0.481 42.609 42.059 0.114 0.000 1.085 120 L HN -0.285 nan 8.230 nan 0.000 0.509 121 D N 2.333 122.826 120.400 0.156 0.000 2.383 121 D HA 0.468 5.108 4.640 -0.000 0.000 0.252 121 D C 1.132 177.489 176.300 0.096 0.000 1.166 121 D CA 1.537 55.608 54.000 0.118 0.000 0.879 121 D CB 1.312 42.178 40.800 0.110 0.000 1.164 121 D HN 0.822 nan 8.370 nan 0.000 0.462 122 G N 2.617 111.465 108.800 0.081 0.000 2.179 122 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.220 122 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.220 122 G C 1.122 176.062 174.900 0.066 0.000 0.990 122 G CA 0.684 45.824 45.100 0.066 0.000 0.646 122 G HN 0.614 nan 8.290 nan 0.000 0.517 123 S N 0.954 116.696 115.700 0.069 0.000 2.442 123 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 123 S C 2.572 177.201 174.600 0.049 0.000 1.007 123 S CA 1.922 60.157 58.200 0.058 0.000 0.965 123 S CB -0.503 62.729 63.200 0.054 0.000 0.773 123 S HN 1.736 nan 8.310 nan 0.000 0.504 124 S N 2.775 118.506 115.700 0.052 0.000 2.400 124 S HA -0.080 4.390 4.470 -0.000 0.000 0.232 124 S C 1.359 175.988 174.600 0.049 0.000 1.025 124 S CA 1.079 59.309 58.200 0.050 0.000 0.993 124 S CB -0.641 62.593 63.200 0.057 0.000 0.808 124 S HN 0.629 nan 8.310 nan 0.000 0.478 125 N N 0.473 119.204 118.700 0.050 0.000 2.238 125 N HA 0.347 5.087 4.740 -0.000 0.000 0.222 125 N C 0.954 176.489 175.510 0.041 0.000 1.133 125 N CA -0.028 53.050 53.050 0.046 0.000 0.854 125 N CB 0.239 38.754 38.487 0.047 0.000 1.041 125 N HN 0.412 nan 8.380 nan 0.000 0.510 126 I N 0.862 121.457 120.570 0.041 0.000 2.264 126 I HA -0.286 3.883 4.170 -0.000 0.000 0.248 126 I C 1.895 178.033 176.117 0.034 0.000 1.111 126 I CA 1.400 62.722 61.300 0.038 0.000 1.382 126 I CB 0.180 38.201 38.000 0.035 0.000 1.060 126 I HN -0.046 nan 8.210 nan 0.000 0.418 127 D N -0.023 120.398 120.400 0.035 0.000 2.271 127 D HA -0.219 4.421 4.640 -0.000 0.000 0.207 127 D C 2.028 178.346 176.300 0.029 0.000 0.983 127 D CA 1.459 55.479 54.000 0.033 0.000 0.878 127 D CB -0.146 40.675 40.800 0.035 0.000 0.920 127 D HN 0.617 nan 8.370 nan 0.000 0.479 128 C N -1.890 117.428 119.300 0.030 0.000 2.906 128 C HA 0.426 4.886 4.460 -0.000 0.000 0.274 128 C C 0.975 175.980 174.990 0.024 0.000 1.257 128 C CA -0.597 58.437 59.018 0.026 0.000 1.695 128 C CB -0.699 27.058 27.740 0.027 0.000 1.958 128 C HN 0.222 nan 8.230 nan 0.000 0.619 129 L N 0.261 121.500 121.223 0.027 0.000 4.140 129 L HA -0.130 4.210 4.340 -0.000 0.000 0.406 129 L C 1.031 177.920 176.870 0.030 0.000 1.175 129 L CA 0.591 55.447 54.840 0.027 0.000 0.939 129 L CB -2.568 39.504 42.059 0.021 0.000 2.105 129 L HN 0.757 nan 8.230 nan 0.000 0.803 130 A N -0.534 122.304 122.820 0.030 0.000 2.483 130 A HA 0.476 4.796 4.320 -0.000 0.000 0.238 130 A C 1.164 178.770 177.584 0.036 0.000 1.070 130 A CA 0.744 52.796 52.037 0.025 0.000 0.770 130 A CB 0.162 19.174 19.000 0.018 0.000 1.008 130 A HN 0.389 nan 8.150 nan 0.000 0.497 131 S N 0.564 116.282 115.700 0.029 0.000 2.558 131 S HA 0.328 4.798 4.470 -0.000 0.000 0.293 131 S C 0.396 175.025 174.600 0.048 0.000 1.292 131 S CA 0.715 58.940 58.200 0.041 0.000 1.063 131 S CB -0.361 62.845 63.200 0.010 0.000 0.831 131 S HN 0.669 nan 8.310 nan 0.000 0.499 132 I N -1.078 119.557 120.570 0.109 0.000 3.343 132 I HA 1.039 5.209 4.170 -0.000 0.000 0.315 132 I C 0.154 176.374 176.117 0.172 0.000 1.153 132 I CA -1.291 60.089 61.300 0.134 0.000 0.952 132 I CB 2.021 40.120 38.000 0.165 0.000 1.287 132 I HN 0.665 nan 8.210 nan 0.000 0.472 133 G N 0.192 109.090 108.800 0.165 0.000 2.649 133 G HA2 0.628 4.588 3.960 -0.000 0.000 0.290 133 G HA3 0.628 4.588 3.960 -0.000 0.000 0.290 133 G C -1.736 173.278 174.900 0.191 0.000 1.426 133 G CA -0.493 44.627 45.100 0.033 0.000 0.794 133 G HN 0.663 nan 8.290 nan 0.000 0.483 134 T N 0.534 115.174 114.554 0.143 0.000 2.861 134 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 134 T C -0.451 174.414 174.700 0.275 0.000 1.003 134 T CA -0.151 62.109 62.100 0.266 0.000 0.977 134 T CB 1.161 70.225 68.868 0.326 0.000 0.996 134 T HN 0.434 nan 8.240 nan 0.000 0.448 135 I N 3.880 124.641 120.570 0.318 0.000 2.608 135 I HA 0.720 4.889 4.170 -0.000 0.000 0.295 135 I C -1.021 175.339 176.117 0.404 0.000 1.049 135 I CA -1.226 60.240 61.300 0.277 0.000 1.063 135 I CB 1.839 39.959 38.000 0.200 0.000 1.248 135 I HN 0.680 nan 8.210 nan 0.000 0.424 136 F N 3.289 123.349 119.950 0.183 0.000 2.631 136 F HA 0.945 5.472 4.527 -0.000 0.000 0.308 136 F C -1.112 174.750 175.800 0.103 0.000 1.097 136 F CA -0.938 57.173 58.000 0.185 0.000 0.952 136 F CB 1.566 40.645 39.000 0.132 0.000 1.307 136 F HN 0.456 nan 8.300 nan 0.000 0.450 137 A N 2.826 125.780 122.820 0.223 0.000 2.422 137 A HA 0.858 5.177 4.320 -0.000 0.000 0.302 137 A C -1.512 176.132 177.584 0.100 0.000 1.041 137 A CA -0.788 51.257 52.037 0.013 0.000 0.708 137 A CB 1.299 20.303 19.000 0.007 0.000 1.257 137 A HN 0.798 nan 8.150 nan 0.000 0.414 138 I N 1.754 122.261 120.570 -0.106 0.000 2.433 138 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 138 I C -1.151 174.817 176.117 -0.248 0.000 1.001 138 I CA -0.431 60.855 61.300 -0.023 0.000 1.119 138 I CB 1.566 39.552 38.000 -0.023 0.000 1.289 138 I HN 0.689 nan 8.210 nan 0.000 0.438 139 Y N 3.784 124.167 120.300 0.138 0.000 2.598 139 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 139 Y C 0.094 176.132 175.900 0.230 0.000 1.038 139 Y CA -0.924 57.255 58.100 0.132 0.000 1.100 139 Y CB 1.575 40.076 38.460 0.069 0.000 1.281 139 Y HN 0.415 nan 8.280 nan 0.000 0.488 140 R N 2.062 122.738 120.500 0.293 0.000 2.349 140 R HA 0.239 4.579 4.340 -0.000 0.000 0.299 140 R C -0.504 175.820 176.300 0.040 0.000 1.027 140 R CA -0.787 55.342 56.100 0.049 0.000 0.958 140 R CB 0.806 31.093 30.300 -0.021 0.000 1.047 140 R HN 0.693 nan 8.270 nan 0.000 0.468 141 K N 2.443 122.819 120.400 -0.040 0.000 2.379 141 K HA 0.008 4.328 4.320 -0.000 0.000 0.284 141 K C 0.356 176.935 176.600 -0.034 0.000 1.044 141 K CA 0.323 56.596 56.287 -0.023 0.000 0.974 141 K CB 0.799 33.277 32.500 -0.037 0.000 0.962 141 K HN 0.761 nan 8.250 nan 0.000 0.474 142 T N -0.778 113.767 114.554 -0.014 0.000 2.990 142 T HA 0.010 4.360 4.350 -0.000 0.000 0.250 142 T C 0.808 175.498 174.700 -0.015 0.000 1.041 142 T CA 0.090 62.182 62.100 -0.012 0.000 1.010 142 T CB 0.003 68.874 68.868 0.005 0.000 1.003 142 T HN 0.517 nan 8.240 nan 0.000 0.499 143 S N 1.578 117.267 115.700 -0.018 0.000 2.593 143 S HA 0.260 4.729 4.470 -0.000 0.000 0.269 143 S C 0.501 175.090 174.600 -0.018 0.000 1.334 143 S CA -0.544 57.646 58.200 -0.017 0.000 1.015 143 S CB 1.165 64.353 63.200 -0.019 0.000 0.912 143 S HN 0.339 nan 8.310 nan 0.000 0.541 144 E N 0.332 120.523 120.200 -0.015 0.000 2.415 144 E HA 0.127 4.477 4.350 -0.000 0.000 0.197 144 E C -0.168 176.424 176.600 -0.013 0.000 1.007 144 E CA 0.283 56.674 56.400 -0.014 0.000 0.890 144 E CB -0.096 29.597 29.700 -0.011 0.000 0.891 144 E HN 0.886 nan 8.360 nan 0.000 0.496 145 D N 0.520 120.912 120.400 -0.013 0.000 2.398 145 D HA 0.030 4.670 4.640 -0.000 0.000 0.247 145 D C 0.186 176.479 176.300 -0.012 0.000 1.227 145 D CA -0.543 53.450 54.000 -0.011 0.000 0.980 145 D CB 0.415 41.208 40.800 -0.011 0.000 1.106 145 D HN -0.255 nan 8.370 nan 0.000 0.493 146 E N 0.561 120.754 120.200 -0.011 0.000 2.442 146 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 146 E C -1.834 174.759 176.600 -0.012 0.000 1.004 146 E CA -0.948 55.446 56.400 -0.010 0.000 0.928 146 E CB 0.099 29.794 29.700 -0.009 0.000 0.937 146 E HN 0.418 nan 8.360 nan 0.000 0.446 147 P HA -0.018 nan 4.420 nan 0.000 0.268 147 P C -0.597 176.696 177.300 -0.012 0.000 1.205 147 P CA 0.119 63.212 63.100 -0.011 0.000 0.771 147 P CB 0.791 32.487 31.700 -0.007 0.000 0.858 148 S N 0.069 115.760 115.700 -0.015 0.000 2.688 148 S HA 0.228 4.697 4.470 -0.000 0.000 0.275 148 S C 1.059 175.644 174.600 -0.025 0.000 1.175 148 S CA -0.583 57.606 58.200 -0.018 0.000 0.818 148 S CB 1.047 64.236 63.200 -0.019 0.000 1.157 148 S HN 0.473 nan 8.310 nan 0.000 0.482 149 E N 0.881 121.063 120.200 -0.031 0.000 2.267 149 E HA -0.176 4.173 4.350 -0.000 0.000 0.197 149 E C 1.339 177.905 176.600 -0.056 0.000 0.998 149 E CA 1.095 57.468 56.400 -0.045 0.000 0.830 149 E CB -0.488 29.182 29.700 -0.050 0.000 0.751 149 E HN 0.617 nan 8.360 nan 0.000 0.491 150 K N 0.763 121.134 120.400 -0.048 0.000 2.103 150 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 150 K C 1.600 178.158 176.600 -0.070 0.000 1.048 150 K CA 1.584 57.838 56.287 -0.055 0.000 0.930 150 K CB -0.119 32.357 32.500 -0.041 0.000 0.716 150 K HN 0.250 nan 8.250 nan 0.000 0.444 151 D N 0.503 120.867 120.400 -0.059 0.000 2.309 151 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 151 D C 1.409 177.640 176.300 -0.114 0.000 0.968 151 D CA 0.802 54.763 54.000 -0.065 0.000 0.882 151 D CB 0.134 40.915 40.800 -0.031 0.000 0.918 151 D HN 0.238 nan 8.370 nan 0.000 0.503 152 A N 0.046 122.795 122.820 -0.119 0.000 2.275 152 A HA 0.136 4.455 4.320 -0.000 0.000 0.212 152 A C 1.574 179.016 177.584 -0.238 0.000 1.201 152 A CA -0.088 51.847 52.037 -0.169 0.000 0.843 152 A CB -0.037 18.910 19.000 -0.088 0.000 0.873 152 A HN 0.140 nan 8.150 nan 0.000 0.492 153 L N 0.637 121.742 121.223 -0.196 0.000 2.978 153 L HA 0.178 4.518 4.340 -0.000 0.000 0.239 153 L C 0.041 176.799 176.870 -0.186 0.000 1.293 153 L CA -0.125 54.615 54.840 -0.167 0.000 1.085 153 L CB -0.084 41.911 42.059 -0.107 0.000 1.432 153 L HN 0.423 nan 8.230 nan 0.000 0.512 154 Q N 0.227 119.837 119.800 -0.316 0.000 2.230 154 Q HA 0.262 4.602 4.340 -0.000 0.000 0.248 154 Q C 0.082 175.980 176.000 -0.170 0.000 0.915 154 Q CA -0.668 54.982 55.803 -0.256 0.000 0.900 154 Q CB 2.299 30.813 28.738 -0.372 0.000 1.229 154 Q HN 0.494 nan 8.270 nan 0.000 0.439 155 C N -0.328 118.956 119.300 -0.028 0.000 2.656 155 C HA 0.415 4.875 4.460 -0.000 0.000 0.391 155 C C 1.842 176.932 174.990 0.167 0.000 1.300 155 C CA -0.193 58.851 59.018 0.043 0.000 2.302 155 C CB -0.369 27.397 27.740 0.043 0.000 2.655 155 C HN 1.035 nan 8.230 nan 0.000 0.656 156 G N 1.244 110.149 108.800 0.175 0.000 2.470 156 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 156 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 156 G C 1.616 176.626 174.900 0.183 0.000 1.121 156 G CA 0.191 45.426 45.100 0.225 0.000 0.766 156 G HN 0.795 nan 8.290 nan 0.000 0.553 157 R N 0.604 121.199 120.500 0.159 0.000 2.211 157 R HA -0.062 4.278 4.340 -0.000 0.000 0.240 157 R C 1.524 177.908 176.300 0.140 0.000 1.144 157 R CA 0.986 57.172 56.100 0.142 0.000 0.992 157 R CB -0.854 29.510 30.300 0.106 0.000 0.869 157 R HN 0.527 nan 8.270 nan 0.000 0.462 158 N N -0.034 118.779 118.700 0.188 0.000 2.398 158 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 158 N C -0.015 175.527 175.510 0.055 0.000 1.122 158 N CA -0.243 52.925 53.050 0.196 0.000 0.866 158 N CB 0.271 38.933 38.487 0.292 0.000 0.970 158 N HN 0.081 nan 8.380 nan 0.000 0.462 159 I N 1.580 122.013 120.570 -0.228 0.000 2.683 159 I HA -0.109 4.061 4.170 -0.000 0.000 0.286 159 I C 1.661 177.523 176.117 -0.425 0.000 1.175 159 I CA -0.130 60.736 61.300 -0.723 0.000 1.429 159 I CB 0.886 38.272 38.000 -1.024 0.000 1.371 159 I HN 0.042 nan 8.210 nan 0.000 0.569 160 V N 3.846 123.554 119.914 -0.344 0.000 2.725 160 V HA 0.431 4.551 4.120 -0.000 0.000 0.247 160 V C 0.728 176.732 176.094 -0.150 0.000 1.058 160 V CA 0.942 63.165 62.300 -0.128 0.000 1.080 160 V CB -0.101 31.739 31.823 0.027 0.000 0.713 160 V HN 0.786 nan 8.190 nan 0.000 0.465 161 A N -0.865 121.790 122.820 -0.275 0.000 2.605 161 A HA 0.961 5.281 4.320 -0.000 0.000 0.294 161 A C -0.713 176.708 177.584 -0.272 0.000 1.062 161 A CA -0.053 51.880 52.037 -0.172 0.000 0.682 161 A CB 1.315 20.286 19.000 -0.048 0.000 1.278 161 A HN 1.827 nan 8.150 nan 0.000 0.410 162 A N -0.299 122.397 122.820 -0.207 0.000 2.610 162 A HA 1.025 5.345 4.320 -0.000 0.000 0.291 162 A C -0.170 177.105 177.584 -0.515 0.000 1.086 162 A CA 0.053 51.847 52.037 -0.405 0.000 0.677 162 A CB 1.114 19.904 19.000 -0.350 0.000 1.278 162 A HN 2.711 nan 8.150 nan 0.000 0.414 163 G N -1.191 106.952 108.800 -1.095 0.000 2.430 163 G HA2 0.728 4.687 3.960 -0.000 0.000 0.300 163 G HA3 0.728 4.687 3.960 -0.000 0.000 0.300 163 G C -1.662 172.814 174.900 -0.706 0.000 1.330 163 G CA 0.268 44.848 45.100 -0.867 0.000 0.813 163 G HN 2.162 nan 8.290 nan 0.000 0.487 164 Y N -2.159 117.978 120.300 -0.273 0.000 2.581 164 Y HA 0.868 5.418 4.550 -0.000 0.000 0.337 164 Y C -0.309 175.544 175.900 -0.078 0.000 1.108 164 Y CA -1.640 56.393 58.100 -0.111 0.000 1.033 164 Y CB 1.287 39.682 38.460 -0.108 0.000 1.318 164 Y HN 1.215 nan 8.280 nan 0.000 0.459 165 A N 2.695 125.588 122.820 0.122 0.000 2.330 165 A HA 0.748 5.068 4.320 -0.000 0.000 0.327 165 A C -1.919 175.484 177.584 -0.302 0.000 1.155 165 A CA -0.720 51.240 52.037 -0.128 0.000 0.803 165 A CB 1.330 20.200 19.000 -0.216 0.000 1.208 165 A HN 0.876 nan 8.150 nan 0.000 0.477 166 L N 2.759 123.791 121.223 -0.317 0.000 2.319 166 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 166 L C -1.652 174.999 176.870 -0.366 0.000 1.005 166 L CA -0.477 54.166 54.840 -0.328 0.000 0.828 166 L CB 0.635 42.562 42.059 -0.220 0.000 1.227 166 L HN 0.560 nan 8.230 nan 0.000 0.415 167 Y N 5.248 125.573 120.300 0.042 0.000 2.802 167 Y HA 0.649 5.199 4.550 -0.000 0.000 0.330 167 Y C 0.981 176.891 175.900 0.016 0.000 1.193 167 Y CA -0.172 57.951 58.100 0.037 0.000 1.427 167 Y CB 0.290 38.775 38.460 0.042 0.000 1.357 167 Y HN 0.699 nan 8.280 nan 0.000 0.501 168 G N 0.376 109.228 108.800 0.087 0.000 3.194 168 G HA2 0.185 4.145 3.960 -0.000 0.000 0.160 168 G HA3 0.185 4.145 3.960 -0.000 0.000 0.160 168 G C 0.975 175.908 174.900 0.054 0.000 1.267 168 G CA -0.087 45.042 45.100 0.050 0.000 0.962 168 G HN 0.401 nan 8.290 nan 0.000 0.612 169 S N -0.653 115.070 115.700 0.039 0.000 2.399 169 S HA 0.312 4.782 4.470 -0.000 0.000 0.231 169 S C 1.012 175.634 174.600 0.036 0.000 1.022 169 S CA 1.248 59.469 58.200 0.036 0.000 0.983 169 S CB -0.311 62.908 63.200 0.032 0.000 0.803 169 S HN 1.309 nan 8.310 nan 0.000 0.480 170 A N 0.253 123.095 122.820 0.036 0.000 2.485 170 A HA 0.708 5.028 4.320 -0.000 0.000 0.292 170 A C -0.486 177.132 177.584 0.056 0.000 1.147 170 A CA -0.728 51.333 52.037 0.040 0.000 0.750 170 A CB 1.074 20.090 19.000 0.027 0.000 1.331 170 A HN 0.146 nan 8.150 nan 0.000 0.419 171 T N 1.386 115.989 114.554 0.082 0.000 2.767 171 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 171 T C -0.463 174.330 174.700 0.155 0.000 0.963 171 T CA 0.121 62.301 62.100 0.133 0.000 1.019 171 T CB 0.154 69.152 68.868 0.217 0.000 0.923 171 T HN 0.627 nan 8.240 nan 0.000 0.468 172 L N 3.860 125.133 121.223 0.083 0.000 2.370 172 L HA 0.859 5.199 4.340 -0.000 0.000 0.266 172 L C -1.383 175.490 176.870 0.007 0.000 1.002 172 L CA -0.832 54.054 54.840 0.078 0.000 0.818 172 L CB 1.696 43.704 42.059 -0.084 0.000 1.325 172 L HN 0.350 nan 8.230 nan 0.000 0.418 173 V N 3.699 123.592 119.914 -0.035 0.000 2.448 173 V HA 0.709 4.828 4.120 -0.000 0.000 0.295 173 V C 0.134 176.124 176.094 -0.174 0.000 1.025 173 V CA -0.377 61.800 62.300 -0.206 0.000 0.859 173 V CB 1.547 33.079 31.823 -0.486 0.000 0.988 173 V HN 0.890 nan 8.190 nan 0.000 0.431 174 A N 5.594 128.134 122.820 -0.466 0.000 2.274 174 A HA 0.840 5.160 4.320 -0.000 0.000 0.309 174 A C -1.006 176.361 177.584 -0.362 0.000 1.226 174 A CA -0.318 51.420 52.037 -0.498 0.000 0.853 174 A CB 0.752 19.153 19.000 -0.998 0.000 1.146 174 A HN 0.771 nan 8.150 nan 0.000 0.518 175 L N 2.343 123.501 121.223 -0.108 0.000 2.408 175 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 175 L C -0.312 176.580 176.870 0.036 0.000 0.986 175 L CA 0.137 54.963 54.840 -0.024 0.000 0.820 175 L CB 2.251 44.350 42.059 0.067 0.000 1.303 175 L HN 0.632 nan 8.230 nan 0.000 0.411 176 S N 1.074 116.808 115.700 0.056 0.000 2.547 176 S HA 0.664 5.134 4.470 -0.000 0.000 0.281 176 S C 0.118 174.832 174.600 0.191 0.000 1.118 176 S CA 0.201 58.472 58.200 0.119 0.000 0.947 176 S CB 1.370 64.619 63.200 0.082 0.000 1.053 176 S HN 0.821 nan 8.310 nan 0.000 0.482 177 T N 0.344 114.994 114.554 0.159 0.000 3.182 177 T HA 0.525 4.875 4.350 -0.000 0.000 0.277 177 T C 1.130 175.922 174.700 0.154 0.000 1.013 177 T CA 0.330 62.513 62.100 0.138 0.000 0.900 177 T CB 0.233 69.149 68.868 0.080 0.000 1.098 177 T HN 1.623 nan 8.240 nan 0.000 0.543 178 G N 1.417 110.314 108.800 0.162 0.000 2.192 178 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.193 178 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.193 178 G C 0.057 174.974 174.900 0.028 0.000 0.999 178 G CA -0.306 44.859 45.100 0.109 0.000 0.659 178 G HN 0.518 nan 8.290 nan 0.000 0.503 179 Q N 0.142 119.959 119.800 0.028 0.000 2.318 179 Q HA 0.565 4.904 4.340 -0.000 0.000 0.371 179 Q C 0.796 176.800 176.000 0.007 0.000 0.896 179 Q CA 0.709 56.522 55.803 0.017 0.000 1.134 179 Q CB 1.056 29.814 28.738 0.033 0.000 1.329 179 Q HN 1.788 nan 8.270 nan 0.000 0.413 180 G N -0.941 107.839 108.800 -0.033 0.000 2.631 180 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.504 180 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.504 180 G C -1.189 173.688 174.900 -0.039 0.000 1.306 180 G CA -0.788 44.285 45.100 -0.045 0.000 0.897 180 G HN 0.174 nan 8.290 nan 0.000 0.520 181 V N 1.522 121.405 119.914 -0.053 0.000 2.417 181 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 181 V C -0.746 175.301 176.094 -0.079 0.000 1.024 181 V CA -0.762 61.502 62.300 -0.060 0.000 0.861 181 V CB 1.764 33.539 31.823 -0.080 0.000 0.985 181 V HN 0.709 nan 8.190 nan 0.000 0.436 182 D N 4.586 124.939 120.400 -0.077 0.000 2.248 182 D HA 0.604 5.244 4.640 -0.000 0.000 0.246 182 D C -0.596 175.505 176.300 -0.331 0.000 1.027 182 D CA -0.257 53.596 54.000 -0.246 0.000 0.853 182 D CB 2.691 43.315 40.800 -0.294 0.000 1.243 182 D HN 0.294 nan 8.370 nan 0.000 0.462 183 L N 1.691 122.602 121.223 -0.520 0.000 2.322 183 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 183 L C -0.730 175.741 176.870 -0.665 0.000 1.014 183 L CA -0.783 53.823 54.840 -0.389 0.000 0.815 183 L CB 0.767 42.717 42.059 -0.182 0.000 1.247 183 L HN 0.188 nan 8.230 nan 0.000 0.421 184 F N 2.430 122.312 119.950 -0.113 0.000 2.556 184 F HA 0.594 5.121 4.527 -0.000 0.000 0.314 184 F C 0.005 175.867 175.800 0.102 0.000 1.106 184 F CA -0.668 57.311 58.000 -0.034 0.000 0.911 184 F CB 2.129 41.083 39.000 -0.077 0.000 1.190 184 F HN 0.232 nan 8.300 nan 0.000 0.448 185 M N 3.525 123.312 119.600 0.312 0.000 2.383 185 M HA 0.355 4.835 4.480 -0.000 0.000 0.325 185 M C -1.111 175.312 176.300 0.205 0.000 1.092 185 M CA -1.077 54.372 55.300 0.249 0.000 0.961 185 M CB 2.353 35.012 32.600 0.098 0.000 1.672 185 M HN 0.472 nan 8.290 nan 0.000 0.438 186 L N 3.744 124.988 121.223 0.035 0.000 2.433 186 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 186 L C -0.199 176.567 176.870 -0.173 0.000 1.128 186 L CA 0.500 55.109 54.840 -0.384 0.000 0.875 186 L CB -0.016 41.683 42.059 -0.600 0.000 1.171 186 L HN 0.486 nan 8.230 nan 0.000 0.463 187 D N 7.345 127.654 120.400 -0.152 0.000 2.411 187 D HA 0.260 4.900 4.640 -0.000 0.000 0.225 187 D C -1.952 174.282 176.300 -0.110 0.000 1.156 187 D CA -2.102 51.845 54.000 -0.088 0.000 0.874 187 D CB 1.663 42.435 40.800 -0.048 0.000 1.034 187 D HN 0.367 nan 8.370 nan 0.000 0.502 188 P HA -0.007 nan 4.420 nan 0.000 0.221 188 P C 0.948 178.212 177.300 -0.060 0.000 1.150 188 P CA 0.702 63.751 63.100 -0.084 0.000 0.800 188 P CB 0.279 31.944 31.700 -0.058 0.000 0.787 189 A N -0.824 121.969 122.820 -0.045 0.000 2.015 189 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 189 A C 2.012 179.575 177.584 -0.034 0.000 1.163 189 A CA 1.231 53.249 52.037 -0.032 0.000 0.646 189 A CB -1.283 17.703 19.000 -0.023 0.000 0.806 189 A HN 0.194 nan 8.150 nan 0.000 0.448 190 L N -1.783 119.415 121.223 -0.042 0.000 2.408 190 L HA 0.377 4.717 4.340 -0.000 0.000 0.215 190 L C 1.473 178.313 176.870 -0.049 0.000 1.081 190 L CA 1.694 56.511 54.840 -0.037 0.000 0.840 190 L CB -0.131 41.910 42.059 -0.029 0.000 1.002 190 L HN 0.682 nan 8.230 nan 0.000 0.468 191 G N 0.005 108.756 108.800 -0.081 0.000 2.160 191 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 191 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 191 G C 0.060 174.891 174.900 -0.114 0.000 1.022 191 G CA 0.404 45.444 45.100 -0.100 0.000 0.741 191 G HN 0.394 nan 8.290 nan 0.000 0.508 192 E N -1.200 118.924 120.200 -0.127 0.000 2.367 192 E HA 0.596 4.946 4.350 -0.000 0.000 0.273 192 E C -0.621 175.901 176.600 -0.131 0.000 0.903 192 E CA -0.876 55.479 56.400 -0.076 0.000 0.764 192 E CB 1.274 30.978 29.700 0.006 0.000 1.252 192 E HN 0.046 nan 8.360 nan 0.000 0.446 193 F N 0.621 120.575 119.950 0.006 0.000 2.412 193 F HA 0.234 4.761 4.527 -0.000 0.000 0.348 193 F C 0.525 176.383 175.800 0.097 0.000 1.102 193 F CA -0.390 57.634 58.000 0.041 0.000 1.196 193 F CB 0.923 39.916 39.000 -0.013 0.000 1.144 193 F HN -0.009 nan 8.300 nan 0.000 0.541 194 V N 4.888 124.986 119.914 0.307 0.000 2.459 194 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 194 V C -0.454 175.775 176.094 0.225 0.000 1.029 194 V CA -1.049 61.384 62.300 0.221 0.000 0.874 194 V CB 1.797 33.681 31.823 0.102 0.000 0.985 194 V HN 0.502 nan 8.190 nan 0.000 0.438 195 L N 6.484 127.790 121.223 0.138 0.000 2.477 195 L HA 0.181 4.520 4.340 -0.000 0.000 0.272 195 L C 0.894 177.634 176.870 -0.216 0.000 1.157 195 L CA 0.860 55.539 54.840 -0.269 0.000 0.889 195 L CB 1.128 43.006 42.059 -0.301 0.000 1.158 195 L HN 0.632 nan 8.230 nan 0.000 0.473 196 V N 0.934 120.678 119.914 -0.282 0.000 3.635 196 V HA 0.464 4.584 4.120 -0.000 0.000 0.266 196 V C 0.433 176.416 176.094 -0.185 0.000 1.316 196 V CA 0.040 62.240 62.300 -0.167 0.000 1.060 196 V CB -0.131 31.636 31.823 -0.094 0.000 0.820 196 V HN 0.818 nan 8.190 nan 0.000 0.447 197 E N 0.850 120.882 120.200 -0.280 0.000 2.343 197 E HA 0.381 4.731 4.350 -0.000 0.000 0.286 197 E C -1.459 174.970 176.600 -0.285 0.000 0.915 197 E CA -0.521 55.747 56.400 -0.219 0.000 0.784 197 E CB 2.370 31.977 29.700 -0.155 0.000 1.251 197 E HN 0.397 nan 8.360 nan 0.000 0.407 198 K N 3.104 123.381 120.400 -0.204 0.000 2.159 198 K HA 0.204 4.524 4.320 -0.000 0.000 0.266 198 K C -0.771 175.769 176.600 -0.100 0.000 0.975 198 K CA -0.227 55.956 56.287 -0.172 0.000 0.865 198 K CB 0.917 33.361 32.500 -0.094 0.000 1.087 198 K HN 0.551 nan 8.250 nan 0.000 0.446 199 D N 2.169 122.522 120.400 -0.077 0.000 2.746 199 D HA -0.156 4.484 4.640 -0.000 0.000 0.241 199 D C -0.486 175.779 176.300 -0.060 0.000 1.140 199 D CA 0.942 54.913 54.000 -0.048 0.000 0.707 199 D CB -0.835 39.953 40.800 -0.021 0.000 1.034 199 D HN 0.322 nan 8.370 nan 0.000 0.423 200 V N -0.924 118.943 119.914 -0.078 0.000 2.655 200 V HA 0.439 4.559 4.120 -0.000 0.000 0.300 200 V C 0.464 176.522 176.094 -0.060 0.000 1.044 200 V CA -0.095 62.160 62.300 -0.075 0.000 1.095 200 V CB 1.497 33.266 31.823 -0.091 0.000 0.952 200 V HN 0.118 nan 8.190 nan 0.000 0.485 201 K N 5.203 125.574 120.400 -0.050 0.000 2.345 201 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 201 K C -0.556 176.024 176.600 -0.034 0.000 0.934 201 K CA -0.720 55.544 56.287 -0.038 0.000 0.801 201 K CB 2.660 35.144 32.500 -0.028 0.000 1.137 201 K HN 0.921 nan 8.250 nan 0.000 0.424 202 I N 2.215 122.769 120.570 -0.027 0.000 2.575 202 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 202 I C 0.279 176.396 176.117 -0.000 0.000 1.085 202 I CA -0.208 61.082 61.300 -0.017 0.000 1.403 202 I CB 0.614 38.609 38.000 -0.007 0.000 1.409 202 I HN 0.373 nan 8.210 nan 0.000 0.557 203 K N 6.228 126.633 120.400 0.009 0.000 2.527 203 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 203 K C 0.839 177.455 176.600 0.027 0.000 0.981 203 K CA -0.275 56.023 56.287 0.018 0.000 1.009 203 K CB 0.455 32.970 32.500 0.024 0.000 0.895 203 K HN 0.458 nan 8.250 nan 0.000 0.493 204 K N 1.962 122.378 120.400 0.027 0.000 2.147 204 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 204 K C 0.407 177.040 176.600 0.055 0.000 1.049 204 K CA 1.337 57.646 56.287 0.036 0.000 0.936 204 K CB 0.010 32.529 32.500 0.031 0.000 0.722 204 K HN 0.434 nan 8.250 nan 0.000 0.446 205 K N -0.397 120.035 120.400 0.054 0.000 2.535 205 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 205 K C -0.558 176.067 176.600 0.042 0.000 0.942 205 K CA -0.439 55.895 56.287 0.078 0.000 0.798 205 K CB 1.983 34.535 32.500 0.087 0.000 1.267 205 K HN 0.069 nan 8.250 nan 0.000 0.434 206 G N 1.523 110.349 108.800 0.044 0.000 2.938 206 G HA2 0.406 4.366 3.960 -0.000 0.000 0.258 206 G HA3 0.406 4.366 3.960 -0.000 0.000 0.258 206 G C -0.534 174.141 174.900 -0.374 0.000 1.356 206 G CA -0.490 44.569 45.100 -0.068 0.000 1.052 206 G HN 0.569 nan 8.290 nan 0.000 0.550 207 K N -0.676 119.418 120.400 -0.511 0.000 2.589 207 K HA 0.289 4.609 4.320 -0.000 0.000 0.198 207 K C -0.772 175.499 176.600 -0.549 0.000 1.114 207 K CA -0.143 55.565 56.287 -0.966 0.000 1.070 207 K CB 0.900 33.105 32.500 -0.492 0.000 0.860 207 K HN 0.134 nan 8.250 nan 0.000 0.536 208 I N 1.687 122.153 120.570 -0.174 0.000 2.498 208 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 208 I C -0.624 175.727 176.117 0.390 0.000 1.032 208 I CA -1.156 60.218 61.300 0.123 0.000 1.073 208 I CB 1.209 39.244 38.000 0.058 0.000 1.251 208 I HN 0.073 nan 8.210 nan 0.000 0.426 209 Y N 2.802 123.283 120.300 0.301 0.000 2.393 209 Y HA 0.762 5.312 4.550 -0.000 0.000 0.341 209 Y C -0.397 175.628 175.900 0.208 0.000 0.988 209 Y CA -1.002 57.262 58.100 0.273 0.000 1.078 209 Y CB 1.874 40.478 38.460 0.241 0.000 1.203 209 Y HN 0.474 nan 8.280 nan 0.000 0.453 210 S N 6.634 122.439 115.700 0.174 0.000 2.789 210 S HA 0.753 5.223 4.470 -0.000 0.000 0.286 210 S C -1.358 173.319 174.600 0.129 0.000 1.153 210 S CA -0.602 57.722 58.200 0.207 0.000 1.084 210 S CB -0.090 63.379 63.200 0.449 0.000 1.036 210 S HN 1.043 nan 8.310 nan 0.000 0.484 211 L N 2.376 123.533 121.223 -0.110 0.000 2.794 211 L HA 0.677 5.017 4.340 -0.000 0.000 0.261 211 L C -1.379 174.907 176.870 -0.973 0.000 0.989 211 L CA -1.067 53.462 54.840 -0.519 0.000 0.900 211 L CB 1.538 43.427 42.059 -0.283 0.000 1.473 211 L HN 0.441 nan 8.230 nan 0.000 0.414 212 N N 1.533 119.500 118.700 -1.221 0.000 2.415 212 N HA 0.130 4.869 4.740 -0.000 0.000 0.250 212 N C 0.350 175.661 175.510 -0.332 0.000 1.127 212 N CA 0.192 52.715 53.050 -0.879 0.000 0.945 212 N CB 0.747 38.839 38.487 -0.659 0.000 1.196 212 N HN 0.806 nan 8.380 nan 0.000 0.499 213 E N 1.612 121.684 120.200 -0.213 0.000 2.478 213 E HA -0.045 4.305 4.350 -0.000 0.000 0.198 213 E C 1.346 177.788 176.600 -0.264 0.000 1.046 213 E CA 0.201 56.558 56.400 -0.073 0.000 0.870 213 E CB 0.165 29.883 29.700 0.030 0.000 0.818 213 E HN 0.704 nan 8.360 nan 0.000 0.527 214 G N 0.319 108.889 108.800 -0.384 0.000 2.559 214 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 214 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 214 G C 0.677 175.262 174.900 -0.524 0.000 1.126 214 G CA 0.301 45.134 45.100 -0.445 0.000 0.778 214 G HN 0.244 nan 8.290 nan 0.000 0.543 215 Y N 0.302 120.413 120.300 -0.316 0.000 2.493 215 Y HA 0.497 5.047 4.550 -0.000 0.000 0.275 215 Y C 2.369 177.607 175.900 -1.104 0.000 1.183 215 Y CA -0.903 56.955 58.100 -0.402 0.000 1.258 215 Y CB -0.320 38.101 38.460 -0.065 0.000 1.108 215 Y HN 0.188 nan 8.280 nan 0.000 0.521 216 A N 0.818 122.971 122.820 -1.111 0.000 1.927 216 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 216 A C 2.335 179.509 177.584 -0.684 0.000 1.185 216 A CA 2.148 53.492 52.037 -1.155 0.000 0.639 216 A CB -0.476 18.252 19.000 -0.453 0.000 0.820 216 A HN 0.451 nan 8.150 nan 0.000 0.451 217 K N -1.980 118.042 120.400 -0.629 0.000 2.211 217 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 217 K C 0.906 177.225 176.600 -0.468 0.000 1.047 217 K CA 1.612 57.544 56.287 -0.590 0.000 0.935 217 K CB -0.198 31.792 32.500 -0.851 0.000 0.728 217 K HN 0.613 nan 8.250 nan 0.000 0.452 218 Y N -0.942 119.286 120.300 -0.120 0.000 2.467 218 Y HA 0.213 4.763 4.550 -0.000 0.000 0.250 218 Y C 0.006 175.977 175.900 0.120 0.000 1.155 218 Y CA -1.014 57.083 58.100 -0.005 0.000 1.249 218 Y CB 0.036 38.500 38.460 0.006 0.000 1.146 218 Y HN -0.180 nan 8.280 nan 0.000 0.524 219 F N 2.486 122.520 119.950 0.139 0.000 2.553 219 F HA 0.106 4.633 4.527 -0.000 0.000 0.356 219 F C 0.961 176.809 175.800 0.081 0.000 1.142 219 F CA -1.367 56.695 58.000 0.104 0.000 1.322 219 F CB 0.033 39.078 39.000 0.075 0.000 1.126 219 F HN 0.150 nan 8.300 nan 0.000 0.599 220 D N 0.907 121.465 120.400 0.264 0.000 2.371 220 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 220 D C 0.914 177.279 176.300 0.107 0.000 1.218 220 D CA -0.025 54.059 54.000 0.140 0.000 0.945 220 D CB 0.263 41.112 40.800 0.081 0.000 1.137 220 D HN 0.488 nan 8.370 nan 0.000 0.464 221 A N 0.855 123.709 122.820 0.056 0.000 1.940 221 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 221 A C 2.196 179.775 177.584 -0.009 0.000 1.176 221 A CA 2.540 54.594 52.037 0.028 0.000 0.631 221 A CB -1.305 17.699 19.000 0.007 0.000 0.814 221 A HN 0.737 nan 8.150 nan 0.000 0.446 222 A N -0.881 121.905 122.820 -0.058 0.000 1.877 222 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 222 A C 2.332 179.831 177.584 -0.142 0.000 1.186 222 A CA 2.391 54.332 52.037 -0.161 0.000 0.620 222 A CB -1.342 17.483 19.000 -0.293 0.000 0.822 222 A HN 0.452 nan 8.150 nan 0.000 0.443 223 T N -0.249 114.261 114.554 -0.074 0.000 2.746 223 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 223 T C 2.000 176.682 174.700 -0.029 0.000 1.039 223 T CA 1.876 63.938 62.100 -0.063 0.000 1.142 223 T CB -0.648 68.005 68.868 -0.359 0.000 0.866 223 T HN 0.547 nan 8.240 nan 0.000 0.444 224 T N 1.676 116.273 114.554 0.073 0.000 2.720 224 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 224 T C 1.923 176.660 174.700 0.063 0.000 1.037 224 T CA 1.521 63.711 62.100 0.150 0.000 1.144 224 T CB -0.257 68.705 68.868 0.156 0.000 0.864 224 T HN 0.563 nan 8.240 nan 0.000 0.444 225 E N -0.320 119.896 120.200 0.027 0.000 2.051 225 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 225 E C 2.067 178.659 176.600 -0.014 0.000 0.991 225 E CA 0.963 57.359 56.400 -0.005 0.000 0.799 225 E CB -0.247 29.439 29.700 -0.023 0.000 0.748 225 E HN 0.599 nan 8.360 nan 0.000 0.449 226 Y N 0.811 121.051 120.300 -0.100 0.000 2.145 226 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 226 Y C 2.089 177.897 175.900 -0.153 0.000 1.145 226 Y CA 1.616 59.656 58.100 -0.100 0.000 1.148 226 Y CB -0.312 38.153 38.460 0.008 0.000 0.981 226 Y HN -0.077 nan 8.280 nan 0.000 0.507 227 V N 0.417 120.272 119.914 -0.100 0.000 2.407 227 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 227 V C 2.315 178.253 176.094 -0.260 0.000 1.055 227 V CA 2.079 64.230 62.300 -0.249 0.000 1.049 227 V CB -0.830 30.988 31.823 -0.007 0.000 0.662 227 V HN 0.403 nan 8.190 nan 0.000 0.455 228 Q N 0.767 120.502 119.800 -0.109 0.000 2.084 228 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 228 Q C 2.128 178.100 176.000 -0.046 0.000 0.978 228 Q CA 1.862 57.656 55.803 -0.014 0.000 0.844 228 Q CB -0.288 28.444 28.738 -0.011 0.000 0.898 228 Q HN 0.543 nan 8.270 nan 0.000 0.426 229 K N -0.532 119.748 120.400 -0.199 0.000 2.288 229 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 229 K C 1.832 178.189 176.600 -0.404 0.000 1.048 229 K CA 0.663 56.804 56.287 -0.244 0.000 0.956 229 K CB 0.164 32.497 32.500 -0.279 0.000 0.746 229 K HN 0.049 nan 8.250 nan 0.000 0.461 230 K N 1.174 121.189 120.400 -0.642 0.000 2.097 230 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 230 K C 1.696 178.033 176.600 -0.438 0.000 1.050 230 K CA 1.383 57.203 56.287 -0.778 0.000 0.938 230 K CB 0.043 31.806 32.500 -1.229 0.000 0.718 230 K HN 0.160 nan 8.250 nan 0.000 0.442 231 K N -1.006 119.186 120.400 -0.347 0.000 2.242 231 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 231 K C 0.125 176.403 176.600 -0.537 0.000 1.050 231 K CA 0.385 56.462 56.287 -0.349 0.000 0.981 231 K CB 0.331 32.674 32.500 -0.261 0.000 0.795 231 K HN -0.051 nan 8.250 nan 0.000 0.477 232 F N 1.976 121.849 119.950 -0.128 0.000 2.550 232 F HA 0.296 4.822 4.527 -0.000 0.000 0.348 232 F C -2.465 173.273 175.800 -0.104 0.000 1.219 232 F CA -2.672 55.274 58.000 -0.090 0.000 1.203 232 F CB 0.882 39.836 39.000 -0.076 0.000 1.436 232 F HN -0.202 nan 8.300 nan 0.000 0.541 233 P HA 0.124 nan 4.420 nan 0.000 0.272 233 P C -0.051 177.255 177.300 0.011 0.000 1.223 233 P CA -0.040 63.044 63.100 -0.027 0.000 0.784 233 P CB 0.866 32.547 31.700 -0.031 0.000 0.923 234 E N 0.404 120.600 120.200 -0.008 0.000 2.558 234 E HA 0.026 4.375 4.350 -0.000 0.000 0.205 234 E C -0.191 176.410 176.600 0.001 0.000 1.006 234 E CA 0.083 56.484 56.400 0.001 0.000 0.961 234 E CB 0.046 29.740 29.700 -0.010 0.000 1.044 234 E HN 0.483 nan 8.360 nan 0.000 0.465 235 D N -0.756 119.646 120.400 0.004 0.000 2.479 235 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 235 D C 1.286 177.594 176.300 0.013 0.000 1.177 235 D CA 0.120 54.125 54.000 0.009 0.000 0.830 235 D CB 0.333 41.140 40.800 0.011 0.000 1.014 235 D HN 0.123 nan 8.370 nan 0.000 0.503 236 G N 0.654 109.462 108.800 0.014 0.000 2.184 236 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 236 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 236 G C 0.493 175.403 174.900 0.016 0.000 0.975 236 G CA 0.661 45.770 45.100 0.015 0.000 0.642 236 G HN 0.854 nan 8.290 nan 0.000 0.536 237 S N -0.119 115.594 115.700 0.022 0.000 2.645 237 S HA 0.798 5.268 4.470 -0.000 0.000 0.266 237 S C 0.679 175.296 174.600 0.027 0.000 1.258 237 S CA 0.338 58.557 58.200 0.031 0.000 0.990 237 S CB 1.887 65.121 63.200 0.057 0.000 0.967 237 S HN 1.879 nan 8.310 nan 0.000 0.556 238 A N 1.838 124.675 122.820 0.029 0.000 2.425 238 A HA 0.570 4.890 4.320 -0.000 0.000 0.249 238 A C -2.240 175.377 177.584 0.054 0.000 1.084 238 A CA -1.407 50.641 52.037 0.019 0.000 0.781 238 A CB -1.052 17.951 19.000 0.005 0.000 1.019 238 A HN 0.723 nan 8.150 nan 0.000 0.490 239 P HA 0.051 nan 4.420 nan 0.000 0.267 239 P C -0.644 176.774 177.300 0.196 0.000 1.200 239 P CA 0.242 63.365 63.100 0.038 0.000 0.772 239 P CB 0.082 31.737 31.700 -0.074 0.000 0.855 240 Y N 0.590 120.889 120.300 -0.003 0.000 2.480 240 Y HA 0.285 4.834 4.550 -0.000 0.000 0.338 240 Y C 1.807 177.799 175.900 0.154 0.000 1.220 240 Y CA 0.259 58.417 58.100 0.097 0.000 1.430 240 Y CB -0.364 38.212 38.460 0.193 0.000 1.311 240 Y HN 0.405 nan 8.280 nan 0.000 0.575 241 G N 0.859 109.774 108.800 0.192 0.000 2.483 241 G HA2 0.477 4.437 3.960 -0.000 0.000 0.248 241 G HA3 0.477 4.437 3.960 -0.000 0.000 0.248 241 G C -0.877 174.043 174.900 0.032 0.000 1.248 241 G CA -0.191 44.962 45.100 0.088 0.000 0.838 241 G HN 0.819 nan 8.290 nan 0.000 0.566 242 A N 2.229 124.975 122.820 -0.124 0.000 2.324 242 A HA 0.880 5.200 4.320 -0.000 0.000 0.330 242 A C 0.047 177.523 177.584 -0.180 0.000 1.165 242 A CA -0.743 51.041 52.037 -0.420 0.000 0.813 242 A CB 1.149 19.846 19.000 -0.504 0.000 1.197 242 A HN 0.569 nan 8.150 nan 0.000 0.484 243 R N 0.573 120.991 120.500 -0.137 0.000 2.604 243 R HA 0.442 4.782 4.340 -0.000 0.000 0.281 243 R C -2.285 174.100 176.300 0.142 0.000 1.020 243 R CA -0.472 55.635 56.100 0.013 0.000 0.899 243 R CB 1.669 31.995 30.300 0.043 0.000 1.205 243 R HN 0.790 nan 8.270 nan 0.000 0.450 244 Y N 1.751 122.050 120.300 -0.002 0.000 2.278 244 Y HA 0.149 4.698 4.550 -0.000 0.000 0.328 244 Y C 0.293 176.229 175.900 0.061 0.000 1.166 244 Y CA -0.430 57.705 58.100 0.058 0.000 1.211 244 Y CB 0.992 39.475 38.460 0.039 0.000 1.167 244 Y HN 0.329 nan 8.280 nan 0.000 0.434 245 V N 3.733 123.540 119.914 -0.179 0.000 2.548 245 V HA 0.015 4.135 4.120 -0.000 0.000 0.249 245 V C 1.757 177.686 176.094 -0.274 0.000 1.055 245 V CA 2.078 64.280 62.300 -0.163 0.000 1.065 245 V CB -0.790 30.964 31.823 -0.115 0.000 0.681 245 V HN 1.287 nan 8.190 nan 0.000 0.462 246 G N 0.348 108.758 108.800 -0.651 0.000 2.143 246 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.249 246 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.249 246 G C 0.330 175.126 174.900 -0.172 0.000 0.981 246 G CA 0.417 45.237 45.100 -0.466 0.000 0.665 246 G HN 0.806 nan 8.290 nan 0.000 0.528 247 S N -0.474 115.118 115.700 -0.181 0.000 2.707 247 S HA 0.621 5.090 4.470 -0.000 0.000 0.303 247 S C 1.291 175.802 174.600 -0.148 0.000 1.132 247 S CA 0.389 58.535 58.200 -0.091 0.000 1.046 247 S CB 1.069 64.233 63.200 -0.060 0.000 1.004 247 S HN 0.421 nan 8.310 nan 0.000 0.483 248 M N 4.755 124.290 119.600 -0.108 0.000 2.080 248 M HA -0.089 4.391 4.480 -0.000 0.000 0.260 248 M C 1.280 177.358 176.300 -0.370 0.000 1.068 248 M CA 2.192 57.360 55.300 -0.220 0.000 1.109 248 M CB -0.330 32.225 32.600 -0.076 0.000 1.342 248 M HN 0.692 nan 8.290 nan 0.000 0.405 249 V N 0.727 120.469 119.914 -0.287 0.000 2.332 249 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 249 V C 2.667 178.540 176.094 -0.370 0.000 1.055 249 V CA 1.942 63.995 62.300 -0.413 0.000 1.038 249 V CB -1.687 29.936 31.823 -0.334 0.000 0.651 249 V HN 0.646 nan 8.190 nan 0.000 0.450 250 A N -0.044 122.635 122.820 -0.235 0.000 1.877 250 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 250 A C 2.063 179.546 177.584 -0.169 0.000 1.186 250 A CA 2.046 53.993 52.037 -0.150 0.000 0.620 250 A CB -0.652 18.289 19.000 -0.098 0.000 0.822 250 A HN 0.543 nan 8.150 nan 0.000 0.443 251 D N -0.392 119.844 120.400 -0.274 0.000 2.117 251 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 251 D C 2.094 178.162 176.300 -0.387 0.000 0.982 251 D CA 1.429 55.249 54.000 -0.300 0.000 0.828 251 D CB -0.292 40.272 40.800 -0.393 0.000 0.967 251 D HN 0.219 nan 8.370 nan 0.000 0.464 252 V N 0.565 120.147 119.914 -0.553 0.000 2.358 252 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 252 V C 2.318 178.272 176.094 -0.233 0.000 1.047 252 V CA 1.556 63.597 62.300 -0.432 0.000 1.035 252 V CB -0.483 31.058 31.823 -0.470 0.000 0.658 252 V HN 0.208 nan 8.190 nan 0.000 0.452 253 H N 0.508 119.381 119.070 -0.329 0.000 2.353 253 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 253 H C 2.443 177.708 175.328 -0.104 0.000 1.090 253 H CA 2.157 58.112 56.048 -0.154 0.000 1.327 253 H CB -0.089 29.601 29.762 -0.121 0.000 1.383 253 H HN 0.221 nan 8.280 nan 0.000 0.508 254 R N -0.427 119.992 120.500 -0.135 0.000 2.096 254 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 254 R C 1.775 178.026 176.300 -0.082 0.000 1.127 254 R CA 1.844 57.873 56.100 -0.118 0.000 0.968 254 R CB -0.284 30.041 30.300 0.041 0.000 0.861 254 R HN 0.384 nan 8.270 nan 0.000 0.440 255 T N 2.050 116.576 114.554 -0.048 0.000 2.684 255 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 255 T C 1.716 176.393 174.700 -0.037 0.000 1.036 255 T CA 1.411 63.517 62.100 0.010 0.000 1.148 255 T CB -0.315 68.583 68.868 0.049 0.000 0.863 255 T HN 0.175 nan 8.240 nan 0.000 0.436 256 L N 2.056 123.211 121.223 -0.113 0.000 2.012 256 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 256 L C 2.566 179.320 176.870 -0.194 0.000 1.073 256 L CA 1.776 56.536 54.840 -0.133 0.000 0.748 256 L CB -0.730 41.248 42.059 -0.135 0.000 0.891 256 L HN 0.312 nan 8.230 nan 0.000 0.431 257 V N -4.263 115.438 119.914 -0.355 0.000 2.878 257 V HA -0.078 4.042 4.120 -0.000 0.000 0.250 257 V C 1.885 177.822 176.094 -0.261 0.000 1.075 257 V CA 0.893 62.958 62.300 -0.393 0.000 1.096 257 V CB -0.919 30.527 31.823 -0.627 0.000 0.724 257 V HN 0.405 nan 8.190 nan 0.000 0.467 258 Y N 1.879 122.124 120.300 -0.093 0.000 2.462 258 Y HA 0.652 5.202 4.550 -0.000 0.000 0.253 258 Y C 1.575 177.448 175.900 -0.046 0.000 1.095 258 Y CA -0.127 57.937 58.100 -0.060 0.000 1.283 258 Y CB 0.132 38.562 38.460 -0.050 0.000 1.138 258 Y HN 0.565 nan 8.280 nan 0.000 0.522 259 G N -0.385 108.478 108.800 0.104 0.000 2.756 259 G HA2 0.349 4.309 3.960 -0.000 0.000 0.678 259 G HA3 0.349 4.309 3.960 -0.000 0.000 0.678 259 G C 0.200 175.157 174.900 0.095 0.000 1.349 259 G CA -0.327 44.818 45.100 0.074 0.000 0.847 259 G HN 1.142 nan 8.290 nan 0.000 0.548 260 G N -1.136 107.731 108.800 0.112 0.000 2.384 260 G HA2 0.394 4.354 3.960 -0.000 0.000 0.200 260 G HA3 0.394 4.354 3.960 -0.000 0.000 0.200 260 G C -0.451 174.580 174.900 0.219 0.000 1.205 260 G CA 0.183 45.391 45.100 0.180 0.000 1.116 260 G HN 2.210 nan 8.290 nan 0.000 0.547 261 I N -0.387 120.350 120.570 0.279 0.000 2.686 261 I HA 0.758 4.928 4.170 -0.000 0.000 0.295 261 I C -1.503 174.782 176.117 0.279 0.000 1.114 261 I CA -1.228 60.218 61.300 0.243 0.000 1.038 261 I CB 1.855 39.996 38.000 0.236 0.000 1.238 261 I HN 0.776 nan 8.210 nan 0.000 0.420 262 F N 7.999 127.989 119.950 0.066 0.000 2.507 262 F HA 0.758 5.285 4.527 -0.000 0.000 0.325 262 F C -1.971 173.834 175.800 0.007 0.000 1.116 262 F CA -0.657 57.387 58.000 0.074 0.000 0.930 262 F CB 1.419 40.465 39.000 0.076 0.000 1.146 262 F HN 0.159 nan 8.300 nan 0.000 0.447 263 L N 6.969 127.707 121.223 -0.809 0.000 2.410 263 L HA 0.392 4.732 4.340 -0.000 0.000 0.270 263 L C -1.634 174.808 176.870 -0.714 0.000 0.983 263 L CA -0.737 53.695 54.840 -0.679 0.000 0.822 263 L CB 1.772 43.509 42.059 -0.537 0.000 1.285 263 L HN 0.566 nan 8.230 nan 0.000 0.409 264 Y N 4.561 124.558 120.300 -0.505 0.000 2.705 264 Y HA 0.504 5.054 4.550 -0.000 0.000 0.355 264 Y C -2.541 173.283 175.900 -0.127 0.000 1.039 264 Y CA -2.613 55.360 58.100 -0.212 0.000 1.233 264 Y CB 0.947 39.373 38.460 -0.056 0.000 1.103 264 Y HN 0.391 nan 8.280 nan 0.000 0.624 265 P HA 0.306 nan 4.420 nan 0.000 0.278 265 P C -0.358 177.042 177.300 0.168 0.000 1.266 265 P CA -0.365 62.768 63.100 0.054 0.000 0.807 265 P CB 1.119 32.796 31.700 -0.039 0.000 1.094 266 A N 1.985 124.879 122.820 0.122 0.000 2.555 266 A HA 0.249 4.569 4.320 -0.000 0.000 0.233 266 A C 0.559 178.232 177.584 0.148 0.000 1.060 266 A CA 0.557 52.663 52.037 0.114 0.000 0.759 266 A CB -1.054 17.990 19.000 0.074 0.000 0.995 266 A HN 0.839 nan 8.150 nan 0.000 0.506 267 N N -1.019 117.760 118.700 0.132 0.000 2.972 267 N HA 0.203 4.943 4.740 -0.000 0.000 0.262 267 N C 0.272 175.832 175.510 0.083 0.000 1.478 267 N CA -0.180 52.975 53.050 0.175 0.000 0.841 267 N CB 0.692 39.341 38.487 0.269 0.000 1.512 267 N HN 0.577 nan 8.380 nan 0.000 0.548 268 Q N -0.631 119.230 119.800 0.103 0.000 2.197 268 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 268 Q C 0.412 176.335 176.000 -0.129 0.000 0.984 268 Q CA 1.452 57.261 55.803 0.011 0.000 0.869 268 Q CB 0.073 28.859 28.738 0.080 0.000 0.906 268 Q HN 0.483 nan 8.270 nan 0.000 0.426 269 K N -0.441 119.805 120.400 -0.256 0.000 2.323 269 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 269 K C 0.235 176.736 176.600 -0.165 0.000 1.043 269 K CA 0.283 56.395 56.287 -0.292 0.000 0.997 269 K CB 0.920 33.138 32.500 -0.470 0.000 0.807 269 K HN -0.079 nan 8.250 nan 0.000 0.497 270 S N 2.597 118.229 115.700 -0.113 0.000 2.130 270 S HA 0.209 4.678 4.470 -0.000 0.000 0.165 270 S C -2.173 172.417 174.600 -0.016 0.000 1.677 270 S CA -1.008 57.156 58.200 -0.059 0.000 1.227 270 S CB 1.483 64.658 63.200 -0.042 0.000 1.115 270 S HN -0.019 nan 8.310 nan 0.000 0.452 271 P HA 0.015 nan 4.420 nan 0.000 0.230 271 P C 0.369 177.674 177.300 0.008 0.000 1.158 271 P CA 0.796 63.898 63.100 0.002 0.000 0.769 271 P CB 0.100 31.797 31.700 -0.005 0.000 0.807 272 K N -0.379 120.019 120.400 -0.004 0.000 2.440 272 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 272 K C 0.814 177.408 176.600 -0.011 0.000 1.025 272 K CA 0.073 56.356 56.287 -0.006 0.000 1.135 272 K CB 0.341 32.833 32.500 -0.015 0.000 0.856 272 K HN 0.079 nan 8.250 nan 0.000 0.502 273 G N 1.672 110.474 108.800 0.003 0.000 2.782 273 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.228 273 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.228 273 G C 0.073 174.899 174.900 -0.123 0.000 1.372 273 G CA 0.049 45.142 45.100 -0.012 0.000 0.862 273 G HN 0.247 nan 8.290 nan 0.000 0.547 274 K N -1.134 119.059 120.400 -0.344 0.000 2.306 274 K HA 0.309 4.629 4.320 -0.000 0.000 0.200 274 K C 1.336 177.750 176.600 -0.311 0.000 1.083 274 K CA -0.112 55.920 56.287 -0.425 0.000 0.959 274 K CB -0.013 31.975 32.500 -0.853 0.000 0.994 274 K HN 0.487 nan 8.250 nan 0.000 0.492 275 L N 3.186 124.209 121.223 -0.334 0.000 2.452 275 L HA 0.174 4.514 4.340 -0.000 0.000 0.267 275 L C 0.239 177.029 176.870 -0.133 0.000 1.188 275 L CA -0.627 54.109 54.840 -0.173 0.000 0.821 275 L CB 0.526 42.532 42.059 -0.089 0.000 1.102 275 L HN 0.119 nan 8.230 nan 0.000 0.470 276 R N 2.011 122.421 120.500 -0.149 0.000 2.254 276 R HA 0.127 4.467 4.340 -0.000 0.000 0.318 276 R C 0.743 176.852 176.300 -0.318 0.000 1.031 276 R CA -0.647 55.285 56.100 -0.280 0.000 0.905 276 R CB 1.061 31.063 30.300 -0.497 0.000 1.050 276 R HN 0.496 nan 8.270 nan 0.000 0.456 277 L N 3.495 124.572 121.223 -0.244 0.000 1.990 277 L HA -0.219 4.120 4.340 -0.000 0.000 0.213 277 L C 1.607 178.361 176.870 -0.195 0.000 1.072 277 L CA 1.968 56.707 54.840 -0.168 0.000 0.755 277 L CB -0.485 41.508 42.059 -0.110 0.000 0.889 277 L HN 0.571 nan 8.230 nan 0.000 0.432 278 L N -1.446 119.589 121.223 -0.314 0.000 2.109 278 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 278 L C 1.783 178.631 176.870 -0.035 0.000 1.086 278 L CA 1.797 56.549 54.840 -0.146 0.000 0.760 278 L CB -0.689 41.328 42.059 -0.070 0.000 0.910 278 L HN 0.630 nan 8.230 nan 0.000 0.437 279 Y N -4.889 115.446 120.300 0.059 0.000 2.563 279 Y HA 0.447 4.997 4.550 -0.000 0.000 0.250 279 Y C 1.518 177.467 175.900 0.080 0.000 1.126 279 Y CA -0.634 57.513 58.100 0.079 0.000 1.231 279 Y CB -0.492 37.996 38.460 0.047 0.000 1.288 279 Y HN 0.059 nan 8.280 nan 0.000 0.537 280 E N -0.147 120.044 120.200 -0.016 0.000 2.476 280 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 280 E C 1.322 177.935 176.600 0.023 0.000 0.966 280 E CA 0.866 57.290 56.400 0.040 0.000 1.114 280 E CB -0.183 29.526 29.700 0.015 0.000 1.151 280 E HN 0.336 nan 8.360 nan 0.000 0.487 281 C N 1.529 120.821 119.300 -0.014 0.000 2.486 281 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 281 C C 2.417 177.435 174.990 0.046 0.000 1.302 281 C CA 0.192 59.224 59.018 0.025 0.000 1.720 281 C CB -0.918 26.825 27.740 0.006 0.000 2.030 281 C HN 0.422 nan 8.230 nan 0.000 0.490 282 N N 1.346 120.069 118.700 0.040 0.000 2.069 282 N HA -0.088 4.652 4.740 -0.000 0.000 0.191 282 N C -0.726 174.839 175.510 0.091 0.000 1.031 282 N CA 1.712 54.810 53.050 0.080 0.000 0.852 282 N CB -1.569 36.982 38.487 0.107 0.000 1.018 282 N HN 0.348 nan 8.380 nan 0.000 0.423 283 P HA -0.103 nan 4.420 nan 0.000 0.215 283 P C 1.872 179.234 177.300 0.104 0.000 1.157 283 P CA 1.178 64.303 63.100 0.042 0.000 0.868 283 P CB -0.169 31.540 31.700 0.015 0.000 0.788 284 V N -2.591 117.383 119.914 0.099 0.000 2.548 284 V HA -0.045 4.075 4.120 -0.000 0.000 0.249 284 V C 2.227 178.388 176.094 0.111 0.000 1.055 284 V CA 1.659 64.025 62.300 0.111 0.000 1.065 284 V CB -1.993 29.855 31.823 0.042 0.000 0.681 284 V HN 0.013 nan 8.190 nan 0.000 0.462 285 A N -0.257 122.629 122.820 0.110 0.000 1.902 285 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 285 A C 2.184 179.836 177.584 0.114 0.000 1.181 285 A CA 2.096 54.195 52.037 0.103 0.000 0.623 285 A CB -1.013 18.047 19.000 0.100 0.000 0.818 285 A HN 0.762 nan 8.150 nan 0.000 0.443 286 Y N 0.549 120.855 120.300 0.010 0.000 2.145 286 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 286 Y C 2.132 178.025 175.900 -0.011 0.000 1.145 286 Y CA 1.613 59.708 58.100 -0.008 0.000 1.148 286 Y CB -0.116 38.321 38.460 -0.038 0.000 0.981 286 Y HN 0.233 nan 8.280 nan 0.000 0.507 287 I N 0.116 120.735 120.570 0.082 0.000 2.127 287 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 287 I C 2.355 178.449 176.117 -0.039 0.000 1.075 287 I CA 1.411 62.710 61.300 -0.002 0.000 1.334 287 I CB -1.131 36.925 38.000 0.092 0.000 1.040 287 I HN 0.310 nan 8.210 nan 0.000 0.405 288 I N 0.803 121.381 120.570 0.014 0.000 2.226 288 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 288 I C 2.507 178.603 176.117 -0.034 0.000 1.100 288 I CA 1.489 62.792 61.300 0.006 0.000 1.374 288 I CB -1.061 36.962 38.000 0.038 0.000 1.057 288 I HN 0.356 nan 8.210 nan 0.000 0.413 289 E N 0.184 120.349 120.200 -0.058 0.000 2.106 289 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 289 E C 2.110 178.627 176.600 -0.139 0.000 0.984 289 E CA 0.729 57.080 56.400 -0.082 0.000 0.806 289 E CB -0.063 29.591 29.700 -0.076 0.000 0.750 289 E HN 0.490 nan 8.360 nan 0.000 0.458 290 Q N -0.149 119.507 119.800 -0.241 0.000 2.234 290 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 290 Q C 1.723 177.642 176.000 -0.134 0.000 0.980 290 Q CA 1.192 56.847 55.803 -0.246 0.000 0.869 290 Q CB -0.069 28.444 28.738 -0.375 0.000 0.912 290 Q HN 0.186 nan 8.270 nan 0.000 0.436 291 A N -0.687 122.074 122.820 -0.098 0.000 2.307 291 A HA 0.401 4.721 4.320 -0.000 0.000 0.218 291 A C 1.288 178.845 177.584 -0.045 0.000 1.228 291 A CA 0.743 52.742 52.037 -0.064 0.000 0.857 291 A CB 0.000 18.970 19.000 -0.051 0.000 0.897 291 A HN 0.377 nan 8.150 nan 0.000 0.495 292 G N -1.827 106.945 108.800 -0.046 0.000 2.132 292 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.234 292 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.234 292 G C 0.674 175.568 174.900 -0.010 0.000 0.989 292 G CA 0.334 45.418 45.100 -0.027 0.000 0.676 292 G HN 1.302 nan 8.290 nan 0.000 0.522 293 G N -1.127 107.668 108.800 -0.009 0.000 2.583 293 G HA2 0.771 4.731 3.960 -0.000 0.000 0.280 293 G HA3 0.771 4.731 3.960 -0.000 0.000 0.280 293 G C -0.230 174.678 174.900 0.013 0.000 1.376 293 G CA -1.017 44.089 45.100 0.010 0.000 1.043 293 G HN 0.678 nan 8.290 nan 0.000 0.538 294 L N -0.456 120.783 121.223 0.027 0.000 2.354 294 L HA 0.716 5.056 4.340 -0.000 0.000 0.269 294 L C -0.196 176.696 176.870 0.036 0.000 1.005 294 L CA -1.048 53.809 54.840 0.028 0.000 0.819 294 L CB 2.396 44.474 42.059 0.031 0.000 1.311 294 L HN 0.614 nan 8.230 nan 0.000 0.423 295 A N 1.212 124.054 122.820 0.037 0.000 2.385 295 A HA 0.696 5.015 4.320 -0.000 0.000 0.290 295 A C -0.685 176.923 177.584 0.040 0.000 1.094 295 A CA -0.409 51.655 52.037 0.045 0.000 0.729 295 A CB 1.766 20.802 19.000 0.060 0.000 1.194 295 A HN 0.574 nan 8.150 nan 0.000 0.442 296 T N 0.226 114.799 114.554 0.031 0.000 2.906 296 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 296 T C 1.247 175.963 174.700 0.027 0.000 1.061 296 T CA 0.447 62.567 62.100 0.032 0.000 1.000 296 T CB 1.427 70.319 68.868 0.041 0.000 1.103 296 T HN 1.113 nan 8.240 nan 0.000 0.486 297 T N 0.067 114.641 114.554 0.033 0.000 3.113 297 T HA 0.356 4.706 4.350 -0.000 0.000 0.256 297 T C 1.620 176.353 174.700 0.054 0.000 1.131 297 T CA 1.156 63.276 62.100 0.033 0.000 1.074 297 T CB -0.233 68.652 68.868 0.028 0.000 0.944 297 T HN 1.468 nan 8.240 nan 0.000 0.516 298 G N 0.970 109.816 108.800 0.075 0.000 2.313 298 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.215 298 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.215 298 G C 1.125 176.060 174.900 0.058 0.000 1.023 298 G CA 0.745 45.915 45.100 0.116 0.000 0.626 298 G HN 1.037 nan 8.290 nan 0.000 0.503 299 T N -1.787 112.791 114.554 0.039 0.000 2.975 299 T HA 0.527 4.877 4.350 -0.000 0.000 0.257 299 T C 0.571 175.284 174.700 0.022 0.000 1.003 299 T CA 1.247 63.361 62.100 0.023 0.000 0.932 299 T CB 0.417 69.295 68.868 0.017 0.000 1.087 299 T HN 1.460 nan 8.240 nan 0.000 0.512 300 Q N -0.328 119.488 119.800 0.027 0.000 2.687 300 Q HA 0.515 4.855 4.340 -0.000 0.000 0.295 300 Q C -3.514 172.504 176.000 0.031 0.000 0.920 300 Q CA -2.308 53.511 55.803 0.026 0.000 0.766 300 Q CB 0.590 29.341 28.738 0.022 0.000 1.467 300 Q HN -0.111 nan 8.270 nan 0.000 0.415 301 P HA 0.002 nan 4.420 nan 0.000 0.268 301 P C 0.746 178.071 177.300 0.041 0.000 1.205 301 P CA -0.165 62.958 63.100 0.038 0.000 0.771 301 P CB 0.810 32.534 31.700 0.040 0.000 0.858 302 V N 3.916 123.857 119.914 0.045 0.000 2.282 302 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 302 V C 2.182 178.309 176.094 0.056 0.000 1.057 302 V CA 1.921 64.249 62.300 0.046 0.000 1.032 302 V CB -1.151 30.704 31.823 0.053 0.000 0.645 302 V HN 0.568 nan 8.190 nan 0.000 0.447 303 L N -0.220 121.047 121.223 0.073 0.000 2.450 303 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 303 L C 1.786 178.702 176.870 0.078 0.000 1.149 303 L CA 1.041 55.937 54.840 0.094 0.000 0.816 303 L CB -0.537 41.593 42.059 0.118 0.000 0.932 303 L HN 0.388 nan 8.230 nan 0.000 0.449 304 D N -0.756 119.677 120.400 0.056 0.000 2.360 304 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 304 D C 0.693 177.012 176.300 0.032 0.000 1.047 304 D CA 0.231 54.257 54.000 0.044 0.000 0.854 304 D CB 0.508 41.330 40.800 0.037 0.000 0.936 304 D HN 0.014 nan 8.370 nan 0.000 0.514 305 V N 2.111 122.042 119.914 0.028 0.000 2.599 305 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 305 V C 0.904 177.002 176.094 0.007 0.000 1.034 305 V CA 0.025 62.333 62.300 0.014 0.000 1.115 305 V CB 0.912 32.740 31.823 0.008 0.000 0.934 305 V HN -0.108 nan 8.190 nan 0.000 0.485 306 K N 6.789 127.188 120.400 -0.001 0.000 2.263 306 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 306 K C -2.547 174.038 176.600 -0.025 0.000 1.089 306 K CA -2.036 54.244 56.287 -0.012 0.000 0.907 306 K CB 1.278 33.773 32.500 -0.009 0.000 1.148 306 K HN 0.387 nan 8.250 nan 0.000 0.470 307 P HA 0.098 nan 4.420 nan 0.000 0.268 307 P C -0.014 177.256 177.300 -0.050 0.000 1.204 307 P CA 0.131 63.199 63.100 -0.053 0.000 0.768 307 P CB 0.726 32.378 31.700 -0.080 0.000 0.842 308 E N 1.180 121.354 120.200 -0.043 0.000 2.389 308 E HA 0.312 4.662 4.350 -0.000 0.000 0.199 308 E C 0.139 176.715 176.600 -0.040 0.000 0.978 308 E CA 0.029 56.407 56.400 -0.036 0.000 0.912 308 E CB 0.513 30.198 29.700 -0.025 0.000 0.907 308 E HN 0.502 nan 8.360 nan 0.000 0.494 309 A N 0.588 123.378 122.820 -0.049 0.000 2.589 309 A HA 0.320 4.640 4.320 -0.000 0.000 0.296 309 A C 0.379 177.911 177.584 -0.087 0.000 1.062 309 A CA -0.717 51.289 52.037 -0.052 0.000 0.686 309 A CB 0.433 19.420 19.000 -0.021 0.000 1.282 309 A HN 0.216 nan 8.150 nan 0.000 0.404 310 I N -1.528 118.955 120.570 -0.145 0.000 2.493 310 I HA -0.067 4.103 4.170 -0.000 0.000 0.254 310 I C 0.723 176.667 176.117 -0.288 0.000 1.160 310 I CA 1.248 62.406 61.300 -0.237 0.000 1.445 310 I CB -0.239 37.567 38.000 -0.323 0.000 1.086 310 I HN 0.613 nan 8.210 nan 0.000 0.433 311 H N 1.758 120.858 119.070 0.050 0.000 2.487 311 H HA 0.290 4.845 4.556 -0.000 0.000 0.290 311 H C 0.176 175.488 175.328 -0.025 0.000 1.081 311 H CA -0.357 55.725 56.048 0.058 0.000 1.116 311 H CB -0.232 29.584 29.762 0.091 0.000 1.560 311 H HN 0.543 nan 8.280 nan 0.000 0.548 312 Q N 1.876 121.679 119.800 0.004 0.000 2.304 312 Q HA -0.002 4.338 4.340 -0.000 0.000 0.301 312 Q C -0.266 175.700 176.000 -0.057 0.000 1.063 312 Q CA 0.199 55.987 55.803 -0.025 0.000 0.947 312 Q CB 0.669 29.379 28.738 -0.047 0.000 1.201 312 Q HN 0.357 nan 8.270 nan 0.000 0.389 313 R N 1.934 122.407 120.500 -0.045 0.000 2.457 313 R HA 0.519 4.859 4.340 -0.000 0.000 0.284 313 R C -0.601 175.665 176.300 -0.057 0.000 1.024 313 R CA -0.588 55.471 56.100 -0.067 0.000 1.025 313 R CB 1.349 31.610 30.300 -0.065 0.000 1.063 313 R HN 0.541 nan 8.270 nan 0.000 0.493 314 V N -0.731 119.147 119.914 -0.060 0.000 3.078 314 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 314 V C -2.755 173.326 176.094 -0.022 0.000 1.138 314 V CA -3.128 59.152 62.300 -0.032 0.000 1.007 314 V CB 2.104 33.914 31.823 -0.021 0.000 1.045 314 V HN 0.554 nan 8.190 nan 0.000 0.432 315 P HA 0.518 nan 4.420 nan 0.000 0.272 315 P C -1.134 176.181 177.300 0.025 0.000 1.223 315 P CA -0.112 63.006 63.100 0.030 0.000 0.784 315 P CB 0.732 32.456 31.700 0.041 0.000 0.923 316 L N 3.691 124.933 121.223 0.030 0.000 2.438 316 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 316 L C -1.611 175.228 176.870 -0.051 0.000 0.972 316 L CA -0.317 54.543 54.840 0.033 0.000 0.831 316 L CB 1.353 43.482 42.059 0.115 0.000 1.273 316 L HN 0.147 nan 8.230 nan 0.000 0.405 317 I N 6.508 127.032 120.570 -0.076 0.000 2.512 317 I HA 0.661 4.831 4.170 -0.000 0.000 0.287 317 I C -1.127 174.960 176.117 -0.050 0.000 1.069 317 I CA -0.336 60.849 61.300 -0.192 0.000 1.056 317 I CB 1.874 39.613 38.000 -0.434 0.000 1.229 317 I HN 0.528 nan 8.210 nan 0.000 0.429 318 L N 3.956 125.196 121.223 0.028 0.000 2.479 318 L HA 1.167 5.507 4.340 -0.000 0.000 0.255 318 L C -0.066 176.865 176.870 0.103 0.000 1.026 318 L CA -0.332 54.557 54.840 0.082 0.000 0.842 318 L CB 1.600 43.735 42.059 0.126 0.000 1.444 318 L HN 0.816 nan 8.230 nan 0.000 0.409 319 G N -0.573 108.277 108.800 0.083 0.000 2.288 319 G HA2 0.191 4.151 3.960 -0.000 0.000 0.227 319 G HA3 0.191 4.151 3.960 -0.000 0.000 0.227 319 G C -1.157 173.786 174.900 0.071 0.000 1.339 319 G CA -0.357 44.796 45.100 0.089 0.000 1.057 319 G HN 0.830 nan 8.290 nan 0.000 0.470 320 S N 3.036 118.788 115.700 0.086 0.000 2.552 320 S HA 0.345 4.815 4.470 -0.000 0.000 0.289 320 S C -0.765 173.882 174.600 0.079 0.000 1.304 320 S CA 0.111 58.357 58.200 0.078 0.000 1.063 320 S CB 1.627 64.884 63.200 0.095 0.000 0.848 320 S HN 0.505 nan 8.310 nan 0.000 0.499 321 P HA -0.125 nan 4.420 nan 0.000 0.217 321 P C 0.891 178.233 177.300 0.069 0.000 1.150 321 P CA 1.117 64.250 63.100 0.055 0.000 0.832 321 P CB 0.173 31.896 31.700 0.039 0.000 0.787 322 E N -0.176 120.072 120.200 0.080 0.000 2.153 322 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 322 E C 1.649 178.328 176.600 0.132 0.000 0.988 322 E CA 0.929 57.386 56.400 0.095 0.000 0.811 322 E CB -0.316 29.441 29.700 0.095 0.000 0.746 322 E HN 0.344 nan 8.360 nan 0.000 0.466 323 D N 0.317 120.815 120.400 0.163 0.000 2.120 323 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 323 D C 2.172 178.562 176.300 0.149 0.000 0.972 323 D CA 0.721 54.858 54.000 0.228 0.000 0.837 323 D CB -0.072 40.906 40.800 0.295 0.000 0.989 323 D HN 0.020 nan 8.370 nan 0.000 0.469 324 V N 1.319 121.287 119.914 0.090 0.000 2.343 324 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 324 V C 2.652 178.785 176.094 0.064 0.000 1.051 324 V CA 1.647 63.972 62.300 0.042 0.000 1.036 324 V CB -0.595 31.248 31.823 0.032 0.000 0.654 324 V HN 0.198 nan 8.190 nan 0.000 0.451 325 Q N 0.133 119.975 119.800 0.068 0.000 2.096 325 Q HA -0.308 4.032 4.340 -0.000 0.000 0.204 325 Q C 2.300 178.337 176.000 0.060 0.000 0.982 325 Q CA 2.363 58.201 55.803 0.058 0.000 0.850 325 Q CB -0.174 28.596 28.738 0.054 0.000 0.901 325 Q HN 0.776 nan 8.270 nan 0.000 0.422 326 E N -0.910 119.352 120.200 0.104 0.000 2.077 326 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 326 E C 1.774 178.437 176.600 0.105 0.000 0.989 326 E CA 1.257 57.745 56.400 0.145 0.000 0.800 326 E CB -0.275 29.587 29.700 0.271 0.000 0.746 326 E HN 0.532 nan 8.360 nan 0.000 0.452 327 Y N 0.960 121.152 120.300 -0.181 0.000 2.145 327 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 327 Y C 1.945 177.732 175.900 -0.189 0.000 1.145 327 Y CA 1.660 59.505 58.100 -0.424 0.000 1.148 327 Y CB -0.196 37.839 38.460 -0.709 0.000 0.981 327 Y HN 0.029 nan 8.280 nan 0.000 0.507 328 L N -0.821 120.374 121.223 -0.047 0.000 2.127 328 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 328 L C 2.276 179.075 176.870 -0.119 0.000 1.089 328 L CA 1.819 56.616 54.840 -0.072 0.000 0.757 328 L CB -0.888 41.178 42.059 0.013 0.000 0.899 328 L HN 0.245 nan 8.230 nan 0.000 0.434 329 T N -1.199 113.304 114.554 -0.085 0.000 2.777 329 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 329 T C 2.048 176.682 174.700 -0.110 0.000 1.040 329 T CA 1.539 63.599 62.100 -0.068 0.000 1.141 329 T CB -0.391 68.463 68.868 -0.022 0.000 0.868 329 T HN 0.415 nan 8.240 nan 0.000 0.444 330 C N 1.100 120.301 119.300 -0.165 0.000 2.413 330 C HA -0.034 4.426 4.460 -0.000 0.000 0.276 330 C C 2.839 177.679 174.990 -0.249 0.000 1.248 330 C CA 0.127 59.024 59.018 -0.203 0.000 1.742 330 C CB -1.315 26.279 27.740 -0.243 0.000 2.017 330 C HN 0.350 nan 8.230 nan 0.000 0.481 331 V N 0.468 120.171 119.914 -0.352 0.000 2.261 331 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 331 V C 2.711 178.724 176.094 -0.136 0.000 1.047 331 V CA 1.869 64.011 62.300 -0.263 0.000 1.015 331 V CB -0.743 30.929 31.823 -0.252 0.000 0.642 331 V HN 0.514 nan 8.190 nan 0.000 0.446 332 Q N -0.031 119.705 119.800 -0.108 0.000 2.084 332 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 332 Q C 2.314 178.280 176.000 -0.056 0.000 0.978 332 Q CA 1.882 57.647 55.803 -0.064 0.000 0.844 332 Q CB -0.441 28.269 28.738 -0.047 0.000 0.898 332 Q HN 0.663 nan 8.270 nan 0.000 0.426 333 K N 0.440 120.801 120.400 -0.064 0.000 2.057 333 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 333 K C 1.463 178.035 176.600 -0.048 0.000 1.049 333 K CA 1.149 57.406 56.287 -0.050 0.000 0.931 333 K CB 0.044 32.513 32.500 -0.051 0.000 0.714 333 K HN 0.138 nan 8.250 nan 0.000 0.440 334 N N 0.608 119.271 118.700 -0.062 0.000 2.463 334 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 334 N C 1.537 177.024 175.510 -0.038 0.000 1.078 334 N CA 0.583 53.603 53.050 -0.050 0.000 0.902 334 N CB 0.300 38.751 38.487 -0.061 0.000 0.970 334 N HN 0.421 nan 8.380 nan 0.000 0.451 335 Q N 0.435 120.211 119.800 -0.041 0.000 2.354 335 Q HA 0.178 4.518 4.340 -0.000 0.000 0.203 335 Q C 0.234 176.222 176.000 -0.021 0.000 0.933 335 Q CA -0.038 55.748 55.803 -0.028 0.000 0.901 335 Q CB 0.320 29.039 28.738 -0.032 0.000 1.007 335 Q HN 0.172 nan 8.270 nan 0.000 0.495 336 A N 0.345 123.152 122.820 -0.023 0.000 2.407 336 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 336 A C 0.591 178.167 177.584 -0.014 0.000 1.082 336 A CA 0.217 52.243 52.037 -0.017 0.000 0.785 336 A CB 0.313 19.302 19.000 -0.019 0.000 1.020 336 A HN 0.404 nan 8.150 nan 0.000 0.489 337 G N 0.000 108.793 108.800 -0.011 0.000 5.446 337 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 337 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925