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 1v4h_1_A DATA FIRST_RESID 11 DATA SEQUENCE YELEKVKERI EQILSQFFPE QIMKDLPLYG KMLRVRLSIL SAKNRGVEIG DATA SEQUENCE EDAISSLAAL ELVHLASLLH DDVIDGARFR RGKETINFMY GDKAAVAAGD DATA SEQUENCE LVLVSAFHTV EEIGNNKLRR AFLNVIGKMS EAELIEQLSR YKPITKEEYL DATA SEQUENCE RIVEGKSGAL FGLALQLPAL LEGELGEDLY NLGVTIGTIY QMFDDIMDFA DATA SEQUENCE GMEKIGKDGF LDLKNGVASF PLVTAMEKFP EARQMFENRD WSGLMSFMRE DATA SEQUENCE KGILKECEET LKVLVKNVII ENSWLRD 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 11 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 11 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 12 E N 1.550 121.402 120.200 -0.580 0.000 2.512 12 E HA 0.089 4.439 4.350 -0.001 0.000 0.195 12 E C 1.479 177.988 176.600 -0.153 0.000 1.083 12 E CA 0.502 56.681 56.400 -0.369 0.000 0.873 12 E CB 0.090 29.534 29.700 -0.426 0.000 0.897 12 E HN 0.485 nan 8.360 nan 0.000 0.514 13 L N 0.564 121.721 121.223 -0.110 0.000 1.988 13 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 13 L C 1.961 178.777 176.870 -0.091 0.000 1.071 13 L CA 1.767 56.558 54.840 -0.082 0.000 0.744 13 L CB -0.213 41.809 42.059 -0.061 0.000 0.893 13 L HN -0.014 nan 8.230 nan 0.000 0.433 14 E N -0.595 119.565 120.200 -0.067 0.000 2.160 14 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 14 E C 2.116 178.680 176.600 -0.061 0.000 0.991 14 E CA 1.002 57.349 56.400 -0.087 0.000 0.810 14 E CB -0.084 29.596 29.700 -0.033 0.000 0.742 14 E HN 0.196 nan 8.360 nan 0.000 0.466 15 K N -0.562 119.824 120.400 -0.023 0.000 2.147 15 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 15 K C 1.696 178.286 176.600 -0.017 0.000 1.049 15 K CA 0.882 57.165 56.287 -0.006 0.000 0.936 15 K CB -0.143 32.360 32.500 0.004 0.000 0.722 15 K HN 0.021 nan 8.250 nan 0.000 0.446 16 V N 0.853 120.744 119.914 -0.038 0.000 2.346 16 V HA -0.151 3.969 4.120 -0.001 0.000 0.244 16 V C 1.924 178.009 176.094 -0.015 0.000 1.037 16 V CA 1.613 63.902 62.300 -0.018 0.000 1.029 16 V CB -0.303 31.506 31.823 -0.024 0.000 0.663 16 V HN 0.301 nan 8.190 nan 0.000 0.454 17 K N -0.044 120.277 120.400 -0.131 0.000 2.152 17 K HA -0.270 4.050 4.320 -0.001 0.000 0.206 17 K C 2.134 178.715 176.600 -0.032 0.000 1.048 17 K CA 1.880 57.983 56.287 -0.307 0.000 0.933 17 K CB -0.128 31.835 32.500 -0.895 0.000 0.721 17 K HN 0.534 nan 8.250 nan 0.000 0.447 18 E N 0.885 121.066 120.200 -0.032 0.000 2.047 18 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 18 E C 2.113 178.753 176.600 0.067 0.000 0.987 18 E CA 0.958 57.377 56.400 0.031 0.000 0.799 18 E CB 0.115 29.822 29.700 0.011 0.000 0.752 18 E HN 0.047 nan 8.360 nan 0.000 0.449 19 R N 0.370 120.904 120.500 0.056 0.000 2.148 19 R HA -0.026 4.314 4.340 -0.001 0.000 0.227 19 R C 1.995 178.351 176.300 0.094 0.000 1.103 19 R CA 0.927 57.066 56.100 0.065 0.000 0.983 19 R CB -0.184 30.146 30.300 0.049 0.000 0.874 19 R HN 0.258 nan 8.270 nan 0.000 0.451 20 I N 0.430 121.078 120.570 0.129 0.000 2.141 20 I HA -0.224 3.946 4.170 -0.001 0.000 0.236 20 I C 2.236 178.434 176.117 0.134 0.000 1.071 20 I CA 1.576 62.969 61.300 0.154 0.000 1.345 20 I CB -0.457 37.693 38.000 0.250 0.000 1.066 20 I HN 0.257 nan 8.210 nan 0.000 0.406 21 E N 1.438 121.745 120.200 0.179 0.000 2.130 21 E HA -0.339 4.011 4.350 -0.001 0.000 0.196 21 E C 1.980 178.633 176.600 0.089 0.000 0.998 21 E CA 1.887 58.352 56.400 0.109 0.000 0.806 21 E CB -0.613 29.183 29.700 0.161 0.000 0.738 21 E HN 0.541 nan 8.360 nan 0.000 0.459 22 Q N 0.327 120.184 119.800 0.095 0.000 2.030 22 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 22 Q C 2.332 178.381 176.000 0.082 0.000 0.986 22 Q CA 2.361 58.208 55.803 0.074 0.000 0.843 22 Q CB -0.225 28.553 28.738 0.066 0.000 0.904 22 Q HN 0.534 nan 8.270 nan 0.000 0.420 23 I N 0.576 121.213 120.570 0.112 0.000 2.179 23 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 23 I C 2.374 178.641 176.117 0.249 0.000 1.088 23 I CA 0.912 62.313 61.300 0.169 0.000 1.357 23 I CB -0.294 37.819 38.000 0.188 0.000 1.051 23 I HN 0.290 nan 8.210 nan 0.000 0.409 24 L N 0.528 121.869 121.223 0.195 0.000 1.994 24 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 24 L C 2.873 179.912 176.870 0.282 0.000 1.071 24 L CA 1.935 56.914 54.840 0.232 0.000 0.745 24 L CB -0.782 41.264 42.059 -0.022 0.000 0.892 24 L HN 0.384 nan 8.230 nan 0.000 0.431 25 S N -0.914 114.871 115.700 0.142 0.000 2.440 25 S HA -0.313 4.157 4.470 -0.001 0.000 0.238 25 S C 1.879 176.528 174.600 0.081 0.000 1.010 25 S CA 1.528 59.796 58.200 0.114 0.000 0.972 25 S CB -0.452 62.785 63.200 0.061 0.000 0.774 25 S HN 0.500 nan 8.310 nan 0.000 0.501 26 Q N -0.760 119.060 119.800 0.034 0.000 2.230 26 Q HA 0.043 4.383 4.340 -0.001 0.000 0.202 26 Q C 1.071 176.900 176.000 -0.284 0.000 0.963 26 Q CA 1.141 56.850 55.803 -0.156 0.000 0.866 26 Q CB -0.045 28.533 28.738 -0.266 0.000 0.931 26 Q HN 0.696 nan 8.270 nan 0.000 0.452 27 F N -1.482 118.493 119.950 0.041 0.000 2.559 27 F HA 0.235 4.762 4.527 -0.000 0.000 0.286 27 F C 0.144 175.860 175.800 -0.139 0.000 1.108 27 F CA -0.003 57.969 58.000 -0.048 0.000 1.436 27 F CB 0.585 39.575 39.000 -0.017 0.000 1.130 27 F HN -0.127 nan 8.300 nan 0.000 0.584 28 F N 0.831 120.849 119.950 0.113 0.000 2.422 28 F HA 0.429 4.956 4.527 -0.001 0.000 0.333 28 F C -2.015 173.785 175.800 -0.000 0.000 1.095 28 F CA -2.749 55.274 58.000 0.038 0.000 1.038 28 F CB 0.420 39.428 39.000 0.013 0.000 1.156 28 F HN -0.352 nan 8.300 nan 0.000 0.483 29 P HA -0.043 nan 4.420 nan 0.000 0.265 29 P C 0.465 177.815 177.300 0.083 0.000 1.187 29 P CA 0.252 63.387 63.100 0.058 0.000 0.766 29 P CB 0.729 32.441 31.700 0.019 0.000 0.820 30 E N 2.899 123.133 120.200 0.056 0.000 2.147 30 E HA -0.297 4.053 4.350 -0.001 0.000 0.199 30 E C 1.716 178.350 176.600 0.057 0.000 1.005 30 E CA 1.814 58.246 56.400 0.054 0.000 0.810 30 E CB -0.436 29.287 29.700 0.038 0.000 0.736 30 E HN 0.549 nan 8.360 nan 0.000 0.460 31 Q N 0.188 120.022 119.800 0.057 0.000 1.956 31 Q HA -0.211 4.129 4.340 -0.001 0.000 0.208 31 Q C 2.399 178.448 176.000 0.082 0.000 0.998 31 Q CA 2.287 58.134 55.803 0.072 0.000 0.855 31 Q CB -0.579 28.205 28.738 0.076 0.000 0.928 31 Q HN 0.539 nan 8.270 nan 0.000 0.418 32 I N 0.177 120.771 120.570 0.040 0.000 2.567 32 I HA -0.246 3.923 4.170 -0.001 0.000 0.257 32 I C 2.237 178.362 176.117 0.014 0.000 1.184 32 I CA 0.688 61.982 61.300 -0.010 0.000 1.451 32 I CB 0.018 37.936 38.000 -0.137 0.000 1.089 32 I HN 0.499 nan 8.210 nan 0.000 0.441 33 M N 2.099 121.721 119.600 0.036 0.000 2.089 33 M HA -0.267 4.213 4.480 -0.001 0.000 0.257 33 M C 1.896 178.173 176.300 -0.040 0.000 1.071 33 M CA 2.349 57.641 55.300 -0.014 0.000 1.096 33 M CB -0.448 32.172 32.600 0.033 0.000 1.330 33 M HN 0.230 nan 8.290 nan 0.000 0.403 34 K N -1.297 119.109 120.400 0.011 0.000 2.504 34 K HA 0.007 4.327 4.320 -0.001 0.000 0.195 34 K C 0.859 177.473 176.600 0.024 0.000 1.036 34 K CA 1.416 57.712 56.287 0.016 0.000 0.984 34 K CB -0.613 31.912 32.500 0.042 0.000 0.788 34 K HN 0.389 nan 8.250 nan 0.000 0.488 35 D N 0.421 120.847 120.400 0.044 0.000 2.379 35 D HA 0.099 4.739 4.640 -0.001 0.000 0.208 35 D C 0.020 176.331 176.300 0.019 0.000 1.065 35 D CA -0.018 54.032 54.000 0.083 0.000 0.848 35 D CB 0.269 41.210 40.800 0.235 0.000 0.949 35 D HN 0.189 nan 8.370 nan 0.000 0.509 36 L N 3.410 124.585 121.223 -0.079 0.000 2.455 36 L HA 0.091 4.431 4.340 -0.001 0.000 0.272 36 L C -1.558 175.228 176.870 -0.141 0.000 1.174 36 L CA -1.117 53.629 54.840 -0.157 0.000 0.869 36 L CB 0.246 42.115 42.059 -0.316 0.000 1.130 36 L HN -0.224 nan 8.230 nan 0.000 0.474 37 P HA 0.017 nan 4.420 nan 0.000 0.237 37 P C -0.069 177.141 177.300 -0.151 0.000 1.701 37 P CA 0.065 63.115 63.100 -0.082 0.000 0.955 37 P CB -0.187 31.491 31.700 -0.038 0.000 1.937 38 L N 1.587 122.645 121.223 -0.276 0.000 2.514 38 L HA 0.015 4.355 4.340 -0.001 0.000 0.280 38 L C 0.457 177.061 176.870 -0.444 0.000 1.223 38 L CA -0.003 54.504 54.840 -0.556 0.000 0.864 38 L CB -0.730 40.752 42.059 -0.963 0.000 1.118 38 L HN 0.336 nan 8.230 nan 0.000 0.494 39 Y N 0.009 120.314 120.300 0.008 0.000 2.610 39 Y HA -0.203 4.347 4.550 -0.001 0.000 0.053 39 Y C 0.787 176.708 175.900 0.035 0.000 1.787 39 Y CA -0.072 58.041 58.100 0.021 0.000 1.339 39 Y CB -1.260 37.211 38.460 0.018 0.000 1.986 39 Y HN 0.792 nan 8.280 nan 0.000 0.271 40 G N 2.390 111.304 108.800 0.191 0.000 3.008 40 G HA2 0.406 4.366 3.960 -0.001 0.000 0.181 40 G HA3 0.406 4.366 3.960 -0.001 0.000 0.181 40 G C 0.281 175.258 174.900 0.129 0.000 1.309 40 G CA -0.819 44.368 45.100 0.145 0.000 1.009 40 G HN 0.527 nan 8.290 nan 0.000 0.584 41 K N -0.341 120.128 120.400 0.115 0.000 2.515 41 K HA 0.054 4.374 4.320 -0.001 0.000 0.196 41 K C 0.858 177.499 176.600 0.067 0.000 1.038 41 K CA 0.289 56.632 56.287 0.093 0.000 0.967 41 K CB -0.282 32.283 32.500 0.109 0.000 0.780 41 K HN 0.381 nan 8.250 nan 0.000 0.483 42 M N 0.400 120.036 119.600 0.061 0.000 2.210 42 M HA -0.286 4.193 4.480 -0.001 0.000 0.198 42 M C 0.824 177.111 176.300 -0.022 0.000 0.319 42 M CA 0.295 55.605 55.300 0.017 0.000 0.399 42 M CB -1.395 31.225 32.600 0.033 0.000 1.227 42 M HN 0.305 nan 8.290 nan 0.000 0.931 43 L N -0.145 121.062 121.223 -0.026 0.000 2.042 43 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 43 L C 2.454 179.301 176.870 -0.038 0.000 1.076 43 L CA 1.996 56.840 54.840 0.007 0.000 0.749 43 L CB -0.118 41.995 42.059 0.090 0.000 0.893 43 L HN 0.467 nan 8.230 nan 0.000 0.432 44 R N -1.457 118.894 120.500 -0.248 0.000 2.115 44 R HA -0.124 4.216 4.340 -0.001 0.000 0.230 44 R C 2.063 178.265 176.300 -0.163 0.000 1.111 44 R CA 1.201 57.078 56.100 -0.371 0.000 0.976 44 R CB -0.397 29.492 30.300 -0.685 0.000 0.870 44 R HN 0.229 nan 8.270 nan 0.000 0.445 45 V N 1.139 120.986 119.914 -0.112 0.000 2.427 45 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 45 V C 2.230 178.308 176.094 -0.027 0.000 1.051 45 V CA 1.676 63.941 62.300 -0.057 0.000 1.048 45 V CB -0.432 31.367 31.823 -0.039 0.000 0.666 45 V HN 0.293 nan 8.190 nan 0.000 0.456 46 R N -0.093 120.399 120.500 -0.013 0.000 2.070 46 R HA -0.099 4.240 4.340 -0.001 0.000 0.233 46 R C 2.312 178.636 176.300 0.040 0.000 1.137 46 R CA 1.463 57.568 56.100 0.008 0.000 0.945 46 R CB -0.557 29.754 30.300 0.018 0.000 0.845 46 R HN 0.378 nan 8.270 nan 0.000 0.430 47 L N 0.356 121.617 121.223 0.063 0.000 2.079 47 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 47 L C 2.677 179.621 176.870 0.123 0.000 1.081 47 L CA 1.143 56.049 54.840 0.110 0.000 0.752 47 L CB -0.491 41.654 42.059 0.144 0.000 0.896 47 L HN 0.259 nan 8.230 nan 0.000 0.433 48 S N 0.123 115.859 115.700 0.060 0.000 2.368 48 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 48 S C 1.951 176.569 174.600 0.030 0.000 1.029 48 S CA 0.927 59.151 58.200 0.040 0.000 0.988 48 S CB -0.094 63.105 63.200 -0.001 0.000 0.838 48 S HN 0.277 nan 8.310 nan 0.000 0.462 49 I N 0.843 121.421 120.570 0.013 0.000 2.142 49 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 49 I C 2.182 178.305 176.117 0.011 0.000 1.078 49 I CA 0.863 62.155 61.300 -0.014 0.000 1.343 49 I CB -0.441 37.531 38.000 -0.047 0.000 1.046 49 I HN 0.286 nan 8.210 nan 0.000 0.405 50 L N 0.448 121.716 121.223 0.075 0.000 1.990 50 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 50 L C 2.805 179.716 176.870 0.068 0.000 1.072 50 L CA 2.034 56.959 54.840 0.142 0.000 0.755 50 L CB -1.029 41.210 42.059 0.300 0.000 0.889 50 L HN 0.216 nan 8.230 nan 0.000 0.432 51 S N -1.135 114.637 115.700 0.121 0.000 2.372 51 S HA -0.321 4.148 4.470 -0.001 0.000 0.227 51 S C 2.110 176.602 174.600 -0.181 0.000 1.044 51 S CA 1.696 59.841 58.200 -0.091 0.000 1.050 51 S CB -0.377 62.864 63.200 0.068 0.000 0.901 51 S HN 0.492 nan 8.310 nan 0.000 0.447 52 A N 1.459 124.229 122.820 -0.083 0.000 1.835 52 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 52 A C 2.128 179.647 177.584 -0.108 0.000 1.199 52 A CA 1.821 53.807 52.037 -0.085 0.000 0.615 52 A CB -0.829 18.140 19.000 -0.052 0.000 0.838 52 A HN 0.654 nan 8.150 nan 0.000 0.444 53 K N -0.322 120.026 120.400 -0.085 0.000 2.074 53 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 53 K C 1.904 178.428 176.600 -0.127 0.000 1.048 53 K CA 1.446 57.687 56.287 -0.077 0.000 0.926 53 K CB -0.337 32.140 32.500 -0.037 0.000 0.713 53 K HN 0.577 nan 8.250 nan 0.000 0.444 54 N N 0.995 119.564 118.700 -0.218 0.000 2.520 54 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 54 N C 1.418 176.708 175.510 -0.367 0.000 1.068 54 N CA 0.648 53.474 53.050 -0.374 0.000 0.911 54 N CB 0.189 38.181 38.487 -0.824 0.000 0.961 54 N HN 0.171 nan 8.380 nan 0.000 0.446 55 R N -0.516 119.821 120.500 -0.273 0.000 2.397 55 R HA 0.082 4.421 4.340 -0.001 0.000 0.241 55 R C 0.650 176.874 176.300 -0.127 0.000 0.914 55 R CA 0.617 56.596 56.100 -0.203 0.000 1.071 55 R CB 0.129 30.324 30.300 -0.174 0.000 1.116 55 R HN 0.187 nan 8.270 nan 0.000 0.524 56 G N 1.236 109.969 108.800 -0.112 0.000 2.179 56 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.257 56 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.257 56 G C -0.158 174.709 174.900 -0.055 0.000 1.010 56 G CA 0.466 45.523 45.100 -0.072 0.000 0.736 56 G HN 0.169 nan 8.290 nan 0.000 0.513 57 V N 0.473 120.350 119.914 -0.060 0.000 2.407 57 V HA 0.416 4.535 4.120 -0.001 0.000 0.278 57 V C 0.754 176.826 176.094 -0.036 0.000 1.037 57 V CA -0.694 61.580 62.300 -0.044 0.000 0.900 57 V CB 1.804 33.600 31.823 -0.045 0.000 0.983 57 V HN 0.447 nan 8.190 nan 0.000 0.459 58 E N 4.056 124.242 120.200 -0.024 0.000 2.316 58 E HA 0.235 4.585 4.350 -0.001 0.000 0.275 58 E C -0.370 176.219 176.600 -0.018 0.000 1.029 58 E CA -0.538 55.852 56.400 -0.017 0.000 0.871 58 E CB 0.772 30.468 29.700 -0.006 0.000 1.022 58 E HN 0.626 nan 8.360 nan 0.000 0.418 59 I N 5.314 125.869 120.570 -0.025 0.000 2.352 59 I HA 0.086 4.255 4.170 -0.001 0.000 0.303 59 I C 1.012 177.120 176.117 -0.014 0.000 1.194 59 I CA -0.256 61.027 61.300 -0.028 0.000 1.518 59 I CB -0.314 37.652 38.000 -0.057 0.000 1.489 59 I HN 0.495 nan 8.210 nan 0.000 0.702 60 G N 3.397 112.194 108.800 -0.006 0.000 2.570 60 G HA2 0.058 4.018 3.960 -0.001 0.000 0.276 60 G HA3 0.058 4.018 3.960 -0.001 0.000 0.276 60 G C 0.684 175.586 174.900 0.003 0.000 1.346 60 G CA -0.319 44.782 45.100 0.001 0.000 1.034 60 G HN 0.596 nan 8.290 nan 0.000 0.512 61 E N -0.714 119.490 120.200 0.007 0.000 2.118 61 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 61 E C 1.871 178.476 176.600 0.008 0.000 0.992 61 E CA 1.306 57.712 56.400 0.009 0.000 0.804 61 E CB 0.085 29.791 29.700 0.011 0.000 0.741 61 E HN 0.410 nan 8.360 nan 0.000 0.458 62 D N 0.295 120.699 120.400 0.006 0.000 2.084 62 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 62 D C 1.887 178.194 176.300 0.012 0.000 0.985 62 D CA 1.324 55.328 54.000 0.006 0.000 0.826 62 D CB -0.436 40.367 40.800 0.005 0.000 0.978 62 D HN 0.156 nan 8.370 nan 0.000 0.456 63 A N 0.929 123.755 122.820 0.010 0.000 1.997 63 A HA -0.201 4.119 4.320 -0.001 0.000 0.221 63 A C 2.159 179.750 177.584 0.011 0.000 1.172 63 A CA 1.072 53.116 52.037 0.011 0.000 0.645 63 A CB -0.532 18.466 19.000 -0.004 0.000 0.813 63 A HN 0.169 nan 8.150 nan 0.000 0.454 64 I N -0.457 120.117 120.570 0.006 0.000 2.277 64 I HA -0.095 4.074 4.170 -0.001 0.000 0.243 64 I C 2.368 178.497 176.117 0.020 0.000 1.094 64 I CA 1.505 62.809 61.300 0.007 0.000 1.393 64 I CB -1.363 36.640 38.000 0.005 0.000 1.078 64 I HN 0.218 nan 8.210 nan 0.000 0.417 65 S N 0.737 116.449 115.700 0.019 0.000 2.469 65 S HA -0.095 4.374 4.470 -0.001 0.000 0.238 65 S C 2.118 176.725 174.600 0.010 0.000 0.998 65 S CA 1.115 59.325 58.200 0.017 0.000 0.957 65 S CB -0.021 63.184 63.200 0.007 0.000 0.764 65 S HN 0.400 nan 8.310 nan 0.000 0.514 66 S N 1.365 117.085 115.700 0.034 0.000 2.427 66 S HA 0.227 4.697 4.470 -0.001 0.000 0.224 66 S C 1.722 176.401 174.600 0.132 0.000 1.047 66 S CA 0.286 58.541 58.200 0.092 0.000 0.953 66 S CB -0.220 63.053 63.200 0.123 0.000 0.824 66 S HN 0.373 nan 8.310 nan 0.000 0.502 67 L N 1.497 122.764 121.223 0.072 0.000 2.131 67 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 67 L C 2.715 179.618 176.870 0.056 0.000 1.092 67 L CA 1.111 55.980 54.840 0.049 0.000 0.759 67 L CB -0.744 41.323 42.059 0.012 0.000 0.903 67 L HN 0.314 nan 8.230 nan 0.000 0.435 68 A N 0.359 123.213 122.820 0.057 0.000 1.855 68 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 68 A C 2.604 180.227 177.584 0.065 0.000 1.191 68 A CA 1.519 53.593 52.037 0.061 0.000 0.613 68 A CB -0.796 18.239 19.000 0.058 0.000 0.829 68 A HN 0.347 nan 8.150 nan 0.000 0.442 69 A N -0.588 122.265 122.820 0.055 0.000 1.948 69 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 69 A C 2.107 179.802 177.584 0.186 0.000 1.177 69 A CA 1.919 53.977 52.037 0.035 0.000 0.636 69 A CB -0.695 18.186 19.000 -0.198 0.000 0.815 69 A HN 0.539 nan 8.150 nan 0.000 0.449 70 L N -0.054 121.304 121.223 0.226 0.000 1.944 70 L HA -0.191 4.149 4.340 -0.001 0.000 0.218 70 L C 2.384 179.278 176.870 0.040 0.000 1.075 70 L CA 2.449 57.357 54.840 0.114 0.000 0.767 70 L CB -0.766 41.307 42.059 0.023 0.000 0.890 70 L HN 0.392 nan 8.230 nan 0.000 0.434 71 E N -0.493 119.728 120.200 0.033 0.000 2.209 71 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 71 E C 2.322 178.962 176.600 0.065 0.000 0.993 71 E CA 1.062 57.495 56.400 0.055 0.000 0.819 71 E CB -0.282 29.460 29.700 0.070 0.000 0.745 71 E HN 0.504 nan 8.360 nan 0.000 0.477 72 L N 0.045 121.292 121.223 0.040 0.000 1.976 72 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 72 L C 2.573 179.428 176.870 -0.024 0.000 1.071 72 L CA 1.022 55.860 54.840 -0.002 0.000 0.746 72 L CB -0.703 41.350 42.059 -0.011 0.000 0.890 72 L HN 0.009 nan 8.230 nan 0.000 0.432 73 V N -0.392 119.519 119.914 -0.006 0.000 2.278 73 V HA -0.386 3.734 4.120 -0.001 0.000 0.251 73 V C 2.496 178.574 176.094 -0.026 0.000 1.062 73 V CA 2.377 64.657 62.300 -0.033 0.000 1.038 73 V CB -0.809 31.009 31.823 -0.007 0.000 0.646 73 V HN 0.547 nan 8.190 nan 0.000 0.447 74 H N -0.393 118.622 119.070 -0.092 0.000 2.319 74 H HA -0.176 4.379 4.556 -0.001 0.000 0.299 74 H C 1.902 177.184 175.328 -0.075 0.000 1.092 74 H CA 2.275 58.265 56.048 -0.097 0.000 1.302 74 H CB -0.297 29.393 29.762 -0.120 0.000 1.373 74 H HN 0.287 nan 8.280 nan 0.000 0.497 75 L N 0.444 121.568 121.223 -0.165 0.000 2.046 75 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 75 L C 2.469 179.211 176.870 -0.212 0.000 1.077 75 L CA 1.995 56.708 54.840 -0.211 0.000 0.747 75 L CB -1.328 40.655 42.059 -0.126 0.000 0.896 75 L HN 0.388 nan 8.230 nan 0.000 0.432 76 A N -0.861 121.849 122.820 -0.183 0.000 1.940 76 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 76 A C 2.434 179.840 177.584 -0.297 0.000 1.176 76 A CA 2.212 54.112 52.037 -0.228 0.000 0.631 76 A CB -1.086 17.798 19.000 -0.193 0.000 0.814 76 A HN 0.683 nan 8.150 nan 0.000 0.446 77 S N -0.358 115.209 115.700 -0.221 0.000 2.461 77 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 77 S C 1.794 176.323 174.600 -0.117 0.000 1.005 77 S CA 1.052 59.163 58.200 -0.147 0.000 0.942 77 S CB -0.538 62.607 63.200 -0.091 0.000 0.776 77 S HN 0.463 nan 8.310 nan 0.000 0.514 78 L N 0.721 121.827 121.223 -0.196 0.000 2.023 78 L HA 0.030 4.370 4.340 -0.001 0.000 0.205 78 L C 2.621 179.463 176.870 -0.046 0.000 1.073 78 L CA 1.044 55.802 54.840 -0.137 0.000 0.745 78 L CB -0.764 41.178 42.059 -0.196 0.000 0.900 78 L HN 0.274 nan 8.230 nan 0.000 0.435 79 L N -0.658 120.530 121.223 -0.059 0.000 2.021 79 L HA -0.323 4.017 4.340 -0.001 0.000 0.215 79 L C 2.586 179.535 176.870 0.131 0.000 1.074 79 L CA 1.665 56.516 54.840 0.018 0.000 0.760 79 L CB -0.781 41.274 42.059 -0.006 0.000 0.889 79 L HN 0.360 nan 8.230 nan 0.000 0.433 80 H N -1.161 117.904 119.070 -0.008 0.000 2.457 80 H HA -0.150 4.406 4.556 -0.001 0.000 0.294 80 H C 1.682 177.012 175.328 0.003 0.000 1.064 80 H CA 0.679 56.728 56.048 0.003 0.000 1.330 80 H CB 0.257 30.020 29.762 0.003 0.000 1.395 80 H HN 0.388 nan 8.280 nan 0.000 0.541 81 D N 0.316 120.788 120.400 0.120 0.000 2.123 81 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 81 D C 1.712 178.045 176.300 0.054 0.000 0.976 81 D CA 0.778 54.819 54.000 0.068 0.000 0.831 81 D CB -0.271 40.555 40.800 0.044 0.000 0.974 81 D HN 0.333 nan 8.370 nan 0.000 0.469 82 D N 0.220 120.653 120.400 0.054 0.000 2.149 82 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 82 D C 2.255 178.586 176.300 0.051 0.000 0.990 82 D CA 0.561 54.590 54.000 0.049 0.000 0.839 82 D CB -0.198 40.631 40.800 0.049 0.000 0.948 82 D HN 0.113 nan 8.370 nan 0.000 0.460 83 V N 0.747 120.698 119.914 0.060 0.000 2.427 83 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 83 V C 2.422 178.533 176.094 0.028 0.000 1.051 83 V CA 0.816 63.144 62.300 0.047 0.000 1.048 83 V CB -0.302 31.545 31.823 0.039 0.000 0.666 83 V HN 0.070 nan 8.190 nan 0.000 0.456 84 I N 0.645 121.230 120.570 0.025 0.000 2.315 84 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 84 I C 1.903 178.034 176.117 0.022 0.000 1.117 84 I CA 1.631 62.940 61.300 0.015 0.000 1.404 84 I CB -0.331 37.677 38.000 0.014 0.000 1.071 84 I HN 0.320 nan 8.210 nan 0.000 0.419 85 D N -0.348 120.070 120.400 0.029 0.000 2.354 85 D HA 0.143 4.782 4.640 -0.001 0.000 0.209 85 D C 1.760 178.078 176.300 0.030 0.000 1.015 85 D CA 0.991 55.008 54.000 0.029 0.000 0.867 85 D CB 0.161 40.979 40.800 0.030 0.000 0.933 85 D HN 0.372 nan 8.370 nan 0.000 0.520 86 G N 1.318 110.138 108.800 0.034 0.000 2.155 86 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 86 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 86 G C 0.610 175.526 174.900 0.028 0.000 0.983 86 G CA 0.294 45.418 45.100 0.039 0.000 0.676 86 G HN 0.618 nan 8.290 nan 0.000 0.528 87 A N -0.312 122.518 122.820 0.018 0.000 2.565 87 A HA 0.517 4.837 4.320 -0.001 0.000 0.237 87 A C 1.381 178.922 177.584 -0.071 0.000 1.053 87 A CA 1.432 53.464 52.037 -0.009 0.000 0.755 87 A CB 0.143 19.153 19.000 0.017 0.000 0.980 87 A HN 0.783 nan 8.150 nan 0.000 0.506 88 R N 1.133 121.498 120.500 -0.225 0.000 2.189 88 R HA 0.191 4.531 4.340 -0.001 0.000 0.203 88 R C -0.802 175.059 176.300 -0.732 0.000 1.012 88 R CA 0.453 56.186 56.100 -0.611 0.000 1.015 88 R CB 0.157 29.779 30.300 -1.130 0.000 0.938 88 R HN 0.649 nan 8.270 nan 0.000 0.472 89 F N 0.255 120.135 119.950 -0.117 0.000 2.507 89 F HA 0.461 4.988 4.527 -0.001 0.000 0.325 89 F C 0.490 176.271 175.800 -0.031 0.000 1.116 89 F CA -1.177 56.777 58.000 -0.078 0.000 0.930 89 F CB 1.690 40.637 39.000 -0.087 0.000 1.146 89 F HN -0.307 nan 8.300 nan 0.000 0.447 90 R N 3.000 123.608 120.500 0.180 0.000 4.017 90 R HA 0.308 4.648 4.340 -0.001 0.000 0.272 90 R C -0.737 175.623 176.300 0.100 0.000 1.516 90 R CA -0.846 55.318 56.100 0.105 0.000 1.519 90 R CB -0.493 29.846 30.300 0.065 0.000 1.422 90 R HN 0.649 nan 8.270 nan 0.000 0.719 91 R N -0.788 119.774 120.500 0.103 0.000 2.080 91 R HA -0.183 4.157 4.340 -0.001 0.000 0.362 91 R C 0.870 177.191 176.300 0.035 0.000 1.156 91 R CA 0.861 56.993 56.100 0.053 0.000 0.964 91 R CB -2.035 28.296 30.300 0.051 0.000 2.865 91 R HN 0.756 nan 8.270 nan 0.000 0.490 92 G N 0.343 109.123 108.800 -0.034 0.000 2.186 92 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.266 92 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.266 92 G C 0.135 175.051 174.900 0.028 0.000 0.982 92 G CA 1.117 46.179 45.100 -0.064 0.000 0.670 92 G HN 0.670 nan 8.290 nan 0.000 0.533 93 K N 0.056 120.546 120.400 0.150 0.000 2.523 93 K HA 0.389 4.709 4.320 -0.001 0.000 0.257 93 K C -0.433 176.358 176.600 0.318 0.000 0.932 93 K CA -0.769 55.642 56.287 0.206 0.000 0.812 93 K CB 1.361 33.927 32.500 0.111 0.000 1.326 93 K HN 0.213 nan 8.250 nan 0.000 0.433 94 E N 2.243 122.592 120.200 0.249 0.000 2.324 94 E HA 0.019 4.368 4.350 -0.001 0.000 0.271 94 E C 0.071 176.709 176.600 0.062 0.000 1.028 94 E CA -0.061 56.360 56.400 0.036 0.000 0.890 94 E CB 0.719 30.441 29.700 0.037 0.000 1.004 94 E HN 0.621 nan 8.360 nan 0.000 0.431 95 T N 0.308 114.866 114.554 0.008 0.000 2.680 95 T HA 0.027 4.376 4.350 -0.001 0.000 0.314 95 T C 1.382 176.177 174.700 0.158 0.000 1.045 95 T CA -0.644 61.502 62.100 0.076 0.000 1.025 95 T CB 0.583 69.481 68.868 0.051 0.000 1.000 95 T HN 0.292 nan 8.240 nan 0.000 0.535 96 I N 2.054 122.725 120.570 0.168 0.000 2.400 96 I HA -0.046 4.124 4.170 -0.001 0.000 0.248 96 I C 2.391 178.653 176.117 0.242 0.000 1.109 96 I CA 1.297 62.757 61.300 0.267 0.000 1.425 96 I CB -1.735 36.375 38.000 0.183 0.000 1.094 96 I HN 0.795 nan 8.210 nan 0.000 0.425 97 N N 1.443 120.240 118.700 0.162 0.000 2.094 97 N HA -0.264 4.475 4.740 -0.001 0.000 0.191 97 N C 0.846 176.424 175.510 0.114 0.000 1.023 97 N CA 0.919 54.044 53.050 0.126 0.000 0.857 97 N CB -0.732 37.814 38.487 0.099 0.000 1.013 97 N HN 0.281 nan 8.380 nan 0.000 0.426 98 F N 1.398 121.333 119.950 -0.025 0.000 2.420 98 F HA 0.274 4.800 4.527 -0.001 0.000 0.352 98 F C 1.085 176.820 175.800 -0.108 0.000 1.108 98 F CA -0.640 57.308 58.000 -0.087 0.000 1.162 98 F CB 0.764 39.664 39.000 -0.166 0.000 1.118 98 F HN 0.284 nan 8.300 nan 0.000 0.510 99 M N 3.859 123.091 119.600 -0.614 0.000 3.046 99 M HA -0.289 4.191 4.480 -0.001 0.000 0.221 99 M C -1.234 174.686 176.300 -0.632 0.000 0.559 99 M CA 1.753 56.707 55.300 -0.576 0.000 0.844 99 M CB -2.069 30.320 32.600 -0.353 0.000 3.005 99 M HN 0.717 nan 8.290 nan 0.000 0.304 100 Y N -0.028 120.205 120.300 -0.113 0.000 2.476 100 Y HA 0.543 5.093 4.550 -0.001 0.000 0.281 100 Y C 1.163 177.032 175.900 -0.052 0.000 1.126 100 Y CA 0.381 58.447 58.100 -0.056 0.000 1.084 100 Y CB 1.361 39.817 38.460 -0.005 0.000 1.339 100 Y HN 0.821 nan 8.280 nan 0.000 0.556 101 G N 0.853 109.707 108.800 0.089 0.000 2.576 101 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 101 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 101 G C -0.795 174.143 174.900 0.063 0.000 1.242 101 G CA -0.263 44.864 45.100 0.045 0.000 0.819 101 G HN -0.009 nan 8.290 nan 0.000 0.655 102 D N 0.378 120.801 120.400 0.039 0.000 2.092 102 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 102 D C 2.347 178.668 176.300 0.035 0.000 0.994 102 D CA 1.370 55.392 54.000 0.037 0.000 0.828 102 D CB 0.063 40.875 40.800 0.019 0.000 0.963 102 D HN 0.390 nan 8.370 nan 0.000 0.450 103 K N 0.975 121.389 120.400 0.024 0.000 2.074 103 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 103 K C 1.916 178.534 176.600 0.030 0.000 1.048 103 K CA 1.355 57.653 56.287 0.017 0.000 0.926 103 K CB -0.450 32.056 32.500 0.010 0.000 0.713 103 K HN 0.094 nan 8.250 nan 0.000 0.444 104 A N 0.585 123.430 122.820 0.042 0.000 1.969 104 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 104 A C 2.341 179.960 177.584 0.059 0.000 1.169 104 A CA 1.968 54.026 52.037 0.036 0.000 0.635 104 A CB -0.528 18.500 19.000 0.046 0.000 0.810 104 A HN 0.395 nan 8.150 nan 0.000 0.445 105 A N -0.535 122.336 122.820 0.085 0.000 1.873 105 A HA 0.038 4.358 4.320 -0.001 0.000 0.215 105 A C 2.229 179.898 177.584 0.142 0.000 1.186 105 A CA 1.689 53.792 52.037 0.110 0.000 0.616 105 A CB -0.899 18.166 19.000 0.108 0.000 0.823 105 A HN 0.343 nan 8.150 nan 0.000 0.442 106 V N -0.003 119.976 119.914 0.108 0.000 2.261 106 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 106 V C 3.097 179.300 176.094 0.182 0.000 1.047 106 V CA 2.004 64.377 62.300 0.122 0.000 1.015 106 V CB -1.350 30.460 31.823 -0.022 0.000 0.642 106 V HN 0.616 nan 8.190 nan 0.000 0.446 107 A N 0.084 122.959 122.820 0.092 0.000 1.892 107 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 107 A C 2.440 180.071 177.584 0.079 0.000 1.188 107 A CA 2.606 54.677 52.037 0.057 0.000 0.631 107 A CB -0.972 18.032 19.000 0.006 0.000 0.822 107 A HN 0.627 nan 8.150 nan 0.000 0.447 108 A N -0.638 122.258 122.820 0.128 0.000 1.883 108 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 108 A C 2.489 180.202 177.584 0.215 0.000 1.186 108 A CA 2.164 54.353 52.037 0.254 0.000 0.624 108 A CB -1.536 17.600 19.000 0.226 0.000 0.822 108 A HN 0.846 nan 8.150 nan 0.000 0.444 109 G N -0.264 108.623 108.800 0.145 0.000 2.446 109 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 109 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 109 G C 1.136 175.976 174.900 -0.100 0.000 1.168 109 G CA 1.253 46.310 45.100 -0.073 0.000 0.771 109 G HN 0.498 nan 8.290 nan 0.000 0.551 110 D N -0.054 120.407 120.400 0.102 0.000 2.224 110 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 110 D C 2.351 178.658 176.300 0.011 0.000 0.965 110 D CA 0.308 54.352 54.000 0.074 0.000 0.852 110 D CB -0.080 40.789 40.800 0.116 0.000 0.947 110 D HN 0.247 nan 8.370 nan 0.000 0.494 111 L N 0.709 121.932 121.223 -0.000 0.000 2.109 111 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 111 L C 2.188 179.038 176.870 -0.032 0.000 1.086 111 L CA 1.118 55.892 54.840 -0.111 0.000 0.760 111 L CB -0.385 41.471 42.059 -0.338 0.000 0.910 111 L HN -0.174 nan 8.230 nan 0.000 0.437 112 V N -0.463 119.549 119.914 0.163 0.000 2.343 112 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 112 V C 2.500 178.564 176.094 -0.049 0.000 1.051 112 V CA 1.752 64.111 62.300 0.098 0.000 1.036 112 V CB -0.694 31.134 31.823 0.009 0.000 0.654 112 V HN 0.485 nan 8.190 nan 0.000 0.451 113 L N -0.142 121.050 121.223 -0.053 0.000 2.046 113 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 113 L C 2.344 179.226 176.870 0.020 0.000 1.077 113 L CA 1.764 56.576 54.840 -0.046 0.000 0.747 113 L CB -0.472 41.607 42.059 0.032 0.000 0.896 113 L HN 0.119 nan 8.230 nan 0.000 0.432 114 V N -0.319 119.599 119.914 0.006 0.000 2.287 114 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 114 V C 2.811 178.779 176.094 -0.210 0.000 1.053 114 V CA 1.874 64.168 62.300 -0.009 0.000 1.027 114 V CB -1.037 30.673 31.823 -0.189 0.000 0.646 114 V HN 0.784 nan 8.190 nan 0.000 0.447 115 S N 0.873 116.233 115.700 -0.567 0.000 2.420 115 S HA -0.217 4.253 4.470 -0.001 0.000 0.237 115 S C 1.990 176.526 174.600 -0.108 0.000 1.023 115 S CA 1.647 59.467 58.200 -0.633 0.000 0.991 115 S CB -0.474 62.469 63.200 -0.429 0.000 0.792 115 S HN 0.602 nan 8.310 nan 0.000 0.488 116 A N 1.101 123.842 122.820 -0.132 0.000 1.854 116 A HA 0.192 4.511 4.320 -0.001 0.000 0.214 116 A C 1.923 179.371 177.584 -0.228 0.000 1.192 116 A CA 1.213 53.137 52.037 -0.189 0.000 0.611 116 A CB -1.202 17.636 19.000 -0.271 0.000 0.832 116 A HN 0.554 nan 8.150 nan 0.000 0.442 117 F N -0.597 119.295 119.950 -0.097 0.000 2.126 117 F HA -0.250 4.277 4.527 -0.001 0.000 0.299 117 F C 2.531 178.296 175.800 -0.057 0.000 1.096 117 F CA 1.834 59.779 58.000 -0.091 0.000 1.255 117 F CB -0.417 38.557 39.000 -0.042 0.000 0.997 117 F HN 0.442 nan 8.300 nan 0.000 0.479 118 H N 0.140 119.282 119.070 0.120 0.000 2.319 118 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 118 H C 2.050 177.423 175.328 0.074 0.000 1.092 118 H CA 2.148 58.276 56.048 0.133 0.000 1.302 118 H CB -0.383 29.551 29.762 0.286 0.000 1.373 118 H HN 0.161 nan 8.280 nan 0.000 0.497 119 T N 0.712 115.376 114.554 0.183 0.000 2.684 119 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 119 T C 2.280 176.915 174.700 -0.109 0.000 1.036 119 T CA 1.464 63.602 62.100 0.063 0.000 1.148 119 T CB -0.527 68.359 68.868 0.030 0.000 0.863 119 T HN 0.141 nan 8.240 nan 0.000 0.436 120 V N 1.372 121.146 119.914 -0.233 0.000 2.867 120 V HA -0.120 4.000 4.120 -0.001 0.000 0.260 120 V C 2.475 178.469 176.094 -0.167 0.000 1.099 120 V CA 1.659 63.760 62.300 -0.331 0.000 1.122 120 V CB -0.500 30.941 31.823 -0.637 0.000 0.708 120 V HN 0.440 nan 8.190 nan 0.000 0.490 121 E N 0.295 120.417 120.200 -0.130 0.000 2.051 121 E HA -0.161 4.189 4.350 -0.001 0.000 0.189 121 E C 2.163 178.686 176.600 -0.128 0.000 0.979 121 E CA 1.115 57.446 56.400 -0.115 0.000 0.803 121 E CB -0.120 29.494 29.700 -0.143 0.000 0.761 121 E HN 0.517 nan 8.360 nan 0.000 0.451 122 E N 0.713 120.814 120.200 -0.166 0.000 2.058 122 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 122 E C 2.330 178.889 176.600 -0.068 0.000 0.997 122 E CA 1.177 57.506 56.400 -0.118 0.000 0.801 122 E CB -0.527 29.112 29.700 -0.101 0.000 0.746 122 E HN 0.438 nan 8.360 nan 0.000 0.450 123 I N 0.574 121.107 120.570 -0.062 0.000 2.300 123 I HA -0.273 3.897 4.170 -0.001 0.000 0.252 123 I C 1.730 177.828 176.117 -0.030 0.000 1.119 123 I CA 1.178 62.454 61.300 -0.039 0.000 1.384 123 I CB -0.763 37.212 38.000 -0.041 0.000 1.062 123 I HN 0.221 nan 8.210 nan 0.000 0.426 124 G N 0.473 109.251 108.800 -0.037 0.000 2.498 124 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.251 124 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.251 124 G C 0.233 175.127 174.900 -0.010 0.000 1.170 124 G CA 0.044 45.130 45.100 -0.023 0.000 0.944 124 G HN 0.472 nan 8.290 nan 0.000 0.567 125 N N 0.328 119.027 118.700 -0.002 0.000 2.608 125 N HA -0.177 4.562 4.740 -0.001 0.000 0.273 125 N C 1.155 176.675 175.510 0.016 0.000 1.133 125 N CA 1.410 54.465 53.050 0.009 0.000 0.726 125 N CB -1.038 37.459 38.487 0.016 0.000 0.890 125 N HN 0.692 nan 8.380 nan 0.000 0.548 126 N N 1.316 120.023 118.700 0.012 0.000 2.133 126 N HA -0.205 4.535 4.740 -0.001 0.000 0.193 126 N C 1.482 177.008 175.510 0.028 0.000 1.012 126 N CA 1.992 55.052 53.050 0.017 0.000 0.871 126 N CB -0.021 38.471 38.487 0.009 0.000 1.011 126 N HN 0.632 nan 8.380 nan 0.000 0.435 127 K N -0.151 120.263 120.400 0.024 0.000 2.026 127 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 127 K C 1.920 178.553 176.600 0.054 0.000 1.048 127 K CA 0.819 57.122 56.287 0.026 0.000 0.929 127 K CB -0.395 32.112 32.500 0.012 0.000 0.713 127 K HN 0.084 nan 8.250 nan 0.000 0.439 128 L N 1.762 123.027 121.223 0.071 0.000 1.990 128 L HA -0.221 4.119 4.340 -0.001 0.000 0.213 128 L C 2.450 179.440 176.870 0.201 0.000 1.072 128 L CA 1.699 56.623 54.840 0.141 0.000 0.755 128 L CB -0.400 41.730 42.059 0.119 0.000 0.889 128 L HN 0.073 nan 8.230 nan 0.000 0.432 129 R N -0.709 119.857 120.500 0.111 0.000 2.096 129 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 129 R C 2.422 178.821 176.300 0.165 0.000 1.139 129 R CA 1.967 58.131 56.100 0.106 0.000 0.952 129 R CB -0.201 30.132 30.300 0.055 0.000 0.854 129 R HN 0.377 nan 8.270 nan 0.000 0.436 130 R N -0.613 119.957 120.500 0.116 0.000 2.189 130 R HA 0.014 4.353 4.340 -0.001 0.000 0.218 130 R C 2.144 178.500 176.300 0.094 0.000 1.074 130 R CA 0.840 56.999 56.100 0.099 0.000 0.991 130 R CB -0.024 30.307 30.300 0.050 0.000 0.883 130 R HN 0.260 nan 8.270 nan 0.000 0.457 131 A N 0.384 123.262 122.820 0.095 0.000 1.929 131 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 131 A C 1.768 179.369 177.584 0.029 0.000 1.176 131 A CA 0.849 52.898 52.037 0.019 0.000 0.628 131 A CB -0.407 18.585 19.000 -0.014 0.000 0.816 131 A HN 0.175 nan 8.150 nan 0.000 0.444 132 F N -0.581 119.368 119.950 -0.001 0.000 2.102 132 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 132 F C 2.096 177.905 175.800 0.015 0.000 1.105 132 F CA 1.623 59.609 58.000 -0.023 0.000 1.239 132 F CB -0.284 38.679 39.000 -0.062 0.000 0.991 132 F HN 0.267 nan 8.300 nan 0.000 0.474 133 L N 0.641 122.046 121.223 0.304 0.000 2.012 133 L HA -0.283 4.057 4.340 -0.001 0.000 0.210 133 L C 2.194 179.166 176.870 0.169 0.000 1.073 133 L CA 1.902 56.923 54.840 0.301 0.000 0.748 133 L CB -1.216 40.997 42.059 0.257 0.000 0.891 133 L HN 0.172 nan 8.230 nan 0.000 0.431 134 N N -0.590 118.170 118.700 0.100 0.000 2.149 134 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 134 N C 1.716 177.253 175.510 0.046 0.000 1.019 134 N CA 1.840 54.921 53.050 0.050 0.000 0.857 134 N CB 0.065 38.552 38.487 -0.000 0.000 0.997 134 N HN 0.345 nan 8.380 nan 0.000 0.426 135 V N 1.463 121.393 119.914 0.028 0.000 2.346 135 V HA -0.115 4.005 4.120 -0.001 0.000 0.244 135 V C 2.427 178.536 176.094 0.025 0.000 1.037 135 V CA 0.935 63.244 62.300 0.015 0.000 1.029 135 V CB -0.293 31.489 31.823 -0.068 0.000 0.663 135 V HN 0.233 nan 8.190 nan 0.000 0.454 136 I N 0.901 121.497 120.570 0.042 0.000 2.335 136 I HA -0.203 3.967 4.170 -0.001 0.000 0.251 136 I C 2.435 178.611 176.117 0.098 0.000 1.129 136 I CA 1.698 63.038 61.300 0.066 0.000 1.402 136 I CB -0.692 37.370 38.000 0.105 0.000 1.069 136 I HN 0.426 nan 8.210 nan 0.000 0.424 137 G N 0.399 109.263 108.800 0.107 0.000 2.396 137 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.214 137 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.214 137 G C 1.708 176.646 174.900 0.064 0.000 1.166 137 G CA 0.216 45.370 45.100 0.091 0.000 0.793 137 G HN 0.270 nan 8.290 nan 0.000 0.533 138 K N -0.315 120.118 120.400 0.056 0.000 2.152 138 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 138 K C 2.611 179.234 176.600 0.039 0.000 1.048 138 K CA 1.101 57.416 56.287 0.047 0.000 0.933 138 K CB -0.204 32.330 32.500 0.056 0.000 0.721 138 K HN 0.313 nan 8.250 nan 0.000 0.447 139 M N -0.053 119.570 119.600 0.039 0.000 2.059 139 M HA -0.168 4.312 4.480 -0.001 0.000 0.259 139 M C 2.320 178.645 176.300 0.041 0.000 1.072 139 M CA 1.573 56.893 55.300 0.033 0.000 1.117 139 M CB -0.293 32.324 32.600 0.028 0.000 1.320 139 M HN -0.003 nan 8.290 nan 0.000 0.408 140 S N -0.009 115.723 115.700 0.053 0.000 2.383 140 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 140 S C 1.770 176.397 174.600 0.044 0.000 1.030 140 S CA 1.372 59.606 58.200 0.058 0.000 1.002 140 S CB -0.391 62.853 63.200 0.074 0.000 0.829 140 S HN 0.440 nan 8.310 nan 0.000 0.467 141 E N 1.125 121.349 120.200 0.040 0.000 2.051 141 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 141 E C 2.221 178.835 176.600 0.024 0.000 0.991 141 E CA 1.010 57.429 56.400 0.032 0.000 0.799 141 E CB -0.239 29.479 29.700 0.031 0.000 0.748 141 E HN 0.470 nan 8.360 nan 0.000 0.449 142 A N 1.417 124.250 122.820 0.022 0.000 1.883 142 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 142 A C 1.986 179.578 177.584 0.012 0.000 1.186 142 A CA 1.816 53.859 52.037 0.011 0.000 0.624 142 A CB -0.642 18.361 19.000 0.004 0.000 0.822 142 A HN 0.342 nan 8.150 nan 0.000 0.444 143 E N -0.911 119.301 120.200 0.020 0.000 2.085 143 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 143 E C 1.998 178.604 176.600 0.011 0.000 0.994 143 E CA 1.372 57.784 56.400 0.019 0.000 0.801 143 E CB -0.294 29.425 29.700 0.033 0.000 0.743 143 E HN 0.528 nan 8.360 nan 0.000 0.453 144 L N 1.220 122.452 121.223 0.014 0.000 1.994 144 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 144 L C 2.161 179.032 176.870 0.003 0.000 1.071 144 L CA 1.567 56.411 54.840 0.008 0.000 0.745 144 L CB -0.364 41.704 42.059 0.014 0.000 0.892 144 L HN 0.100 nan 8.230 nan 0.000 0.431 145 I N -0.410 120.165 120.570 0.008 0.000 2.264 145 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 145 I C 2.548 178.668 176.117 0.005 0.000 1.111 145 I CA 1.703 63.009 61.300 0.010 0.000 1.382 145 I CB -0.406 37.602 38.000 0.014 0.000 1.060 145 I HN 0.517 nan 8.210 nan 0.000 0.418 146 E N 0.587 120.788 120.200 0.001 0.000 2.028 146 E HA -0.253 4.097 4.350 -0.001 0.000 0.191 146 E C 2.186 178.768 176.600 -0.030 0.000 0.988 146 E CA 1.056 57.454 56.400 -0.002 0.000 0.799 146 E CB 0.118 29.819 29.700 0.002 0.000 0.755 146 E HN 0.361 nan 8.360 nan 0.000 0.447 147 Q N 0.326 120.102 119.800 -0.040 0.000 2.226 147 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 147 Q C 2.243 178.192 176.000 -0.084 0.000 0.975 147 Q CA 0.869 56.626 55.803 -0.077 0.000 0.866 147 Q CB -0.214 28.490 28.738 -0.056 0.000 0.915 147 Q HN 0.430 nan 8.270 nan 0.000 0.440 148 L N -0.202 120.997 121.223 -0.041 0.000 2.465 148 L HA -0.027 4.313 4.340 -0.001 0.000 0.224 148 L C 1.143 178.003 176.870 -0.017 0.000 1.145 148 L CA 0.555 55.382 54.840 -0.023 0.000 0.834 148 L CB 0.014 42.073 42.059 0.001 0.000 0.944 148 L HN -0.024 nan 8.230 nan 0.000 0.451 149 S N -0.992 114.693 115.700 -0.024 0.000 2.574 149 S HA 0.099 4.568 4.470 -0.001 0.000 0.242 149 S C 1.432 176.003 174.600 -0.048 0.000 0.982 149 S CA -0.391 57.813 58.200 0.006 0.000 0.977 149 S CB 0.318 63.539 63.200 0.035 0.000 0.814 149 S HN 0.216 nan 8.310 nan 0.000 0.464 150 R N 1.780 122.170 120.500 -0.183 0.000 2.191 150 R HA -0.203 4.136 4.340 -0.001 0.000 0.248 150 R C 0.142 176.070 176.300 -0.620 0.000 1.127 150 R CA 2.177 57.972 56.100 -0.508 0.000 0.943 150 R CB -0.336 29.515 30.300 -0.749 0.000 0.891 150 R HN 0.545 nan 8.270 nan 0.000 0.439 151 Y N -0.349 119.956 120.300 0.007 0.000 2.698 151 Y HA 0.299 4.848 4.550 -0.001 0.000 0.261 151 Y C -0.628 175.449 175.900 0.295 0.000 1.104 151 Y CA -0.911 57.222 58.100 0.055 0.000 1.145 151 Y CB 0.474 38.917 38.460 -0.028 0.000 1.191 151 Y HN -0.014 nan 8.280 nan 0.000 0.564 152 K N 0.113 120.785 120.400 0.454 0.000 2.422 152 K HA 0.560 4.879 4.320 -0.001 0.000 0.251 152 K C -3.385 173.522 176.600 0.511 0.000 0.933 152 K CA -2.236 54.346 56.287 0.491 0.000 0.798 152 K CB 2.437 35.097 32.500 0.267 0.000 1.238 152 K HN -0.228 nan 8.250 nan 0.000 0.428 153 P HA 0.059 nan 4.420 nan 0.000 0.271 153 P C -0.232 177.127 177.300 0.099 0.000 1.220 153 P CA -0.121 63.062 63.100 0.140 0.000 0.768 153 P CB 0.473 32.286 31.700 0.188 0.000 0.848 154 I N 0.494 121.084 120.570 0.035 0.000 2.822 154 I HA 0.621 4.790 4.170 -0.001 0.000 0.312 154 I C 0.292 176.438 176.117 0.048 0.000 1.011 154 I CA -0.947 60.391 61.300 0.063 0.000 1.105 154 I CB 1.942 39.992 38.000 0.084 0.000 1.291 154 I HN 0.220 nan 8.210 nan 0.000 0.474 155 T N -0.222 114.373 114.554 0.068 0.000 2.927 155 T HA 0.300 4.650 4.350 -0.001 0.000 0.281 155 T C 0.759 175.521 174.700 0.103 0.000 0.998 155 T CA -0.664 61.473 62.100 0.063 0.000 1.019 155 T CB 1.880 70.781 68.868 0.056 0.000 1.061 155 T HN 0.792 nan 8.240 nan 0.000 0.518 156 K N 1.056 121.510 120.400 0.089 0.000 2.089 156 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 156 K C 2.099 178.809 176.600 0.184 0.000 1.048 156 K CA 2.445 58.822 56.287 0.150 0.000 0.926 156 K CB -0.593 31.970 32.500 0.104 0.000 0.714 156 K HN 0.885 nan 8.250 nan 0.000 0.448 157 E N 0.122 120.391 120.200 0.115 0.000 2.058 157 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 157 E C 1.808 178.463 176.600 0.091 0.000 0.997 157 E CA 1.631 58.085 56.400 0.090 0.000 0.801 157 E CB -0.446 29.292 29.700 0.062 0.000 0.746 157 E HN 0.479 nan 8.360 nan 0.000 0.450 158 E N 0.117 120.377 120.200 0.100 0.000 2.106 158 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 158 E C 1.943 178.607 176.600 0.107 0.000 0.984 158 E CA 1.137 57.590 56.400 0.089 0.000 0.806 158 E CB -0.308 29.445 29.700 0.089 0.000 0.750 158 E HN 0.360 nan 8.360 nan 0.000 0.458 159 Y N 1.346 121.669 120.300 0.038 0.000 2.200 159 Y HA -0.197 4.353 4.550 -0.001 0.000 0.290 159 Y C 1.980 177.907 175.900 0.044 0.000 1.137 159 Y CA 0.978 59.106 58.100 0.046 0.000 1.163 159 Y CB -0.078 38.422 38.460 0.067 0.000 0.988 159 Y HN -0.045 nan 8.280 nan 0.000 0.518 160 L N 0.812 122.026 121.223 -0.016 0.000 2.027 160 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 160 L C 2.413 179.212 176.870 -0.119 0.000 1.074 160 L CA 1.683 56.459 54.840 -0.106 0.000 0.745 160 L CB -1.063 41.014 42.059 0.030 0.000 0.898 160 L HN 0.168 nan 8.230 nan 0.000 0.433 161 R N -0.934 119.539 120.500 -0.046 0.000 2.249 161 R HA -0.111 4.229 4.340 -0.001 0.000 0.230 161 R C 2.068 178.337 176.300 -0.053 0.000 1.121 161 R CA 1.009 57.090 56.100 -0.031 0.000 0.997 161 R CB -0.235 30.067 30.300 0.003 0.000 0.867 161 R HN 0.398 nan 8.270 nan 0.000 0.465 162 I N -0.384 120.124 120.570 -0.102 0.000 2.556 162 I HA -0.157 4.013 4.170 -0.001 0.000 0.251 162 I C 2.344 178.375 176.117 -0.144 0.000 1.105 162 I CA 0.511 61.750 61.300 -0.101 0.000 1.436 162 I CB -0.159 37.788 38.000 -0.088 0.000 1.139 162 I HN -0.024 nan 8.210 nan 0.000 0.438 163 V N -0.759 118.984 119.914 -0.285 0.000 2.307 163 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 163 V C 2.050 178.067 176.094 -0.129 0.000 1.045 163 V CA 1.616 63.765 62.300 -0.252 0.000 1.024 163 V CB -1.159 30.401 31.823 -0.439 0.000 0.651 163 V HN 0.395 nan 8.190 nan 0.000 0.449 164 E N 1.361 121.484 120.200 -0.128 0.000 2.160 164 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 164 E C 2.256 178.830 176.600 -0.042 0.000 0.991 164 E CA 1.452 57.805 56.400 -0.078 0.000 0.810 164 E CB -0.517 29.145 29.700 -0.063 0.000 0.742 164 E HN 0.750 nan 8.360 nan 0.000 0.466 165 G N 1.968 110.749 108.800 -0.033 0.000 2.426 165 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.214 165 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.214 165 G C 1.546 176.448 174.900 0.003 0.000 1.156 165 G CA 0.689 45.787 45.100 -0.003 0.000 0.802 165 G HN 0.231 nan 8.290 nan 0.000 0.534 166 K N -0.788 119.611 120.400 -0.003 0.000 2.352 166 K HA 0.312 4.632 4.320 -0.001 0.000 0.194 166 K C 1.866 178.488 176.600 0.037 0.000 1.038 166 K CA 1.173 57.471 56.287 0.018 0.000 1.023 166 K CB 0.283 32.796 32.500 0.022 0.000 0.840 166 K HN 0.171 nan 8.250 nan 0.000 0.519 167 S N -0.574 115.149 115.700 0.038 0.000 2.931 167 S HA 0.206 4.676 4.470 -0.001 0.000 0.251 167 S C 1.807 176.474 174.600 0.110 0.000 1.078 167 S CA 0.312 58.571 58.200 0.097 0.000 0.835 167 S CB -0.059 63.233 63.200 0.153 0.000 0.798 167 S HN 0.460 nan 8.310 nan 0.000 0.495 168 G N 1.671 110.491 108.800 0.034 0.000 2.414 168 G HA2 0.008 3.968 3.960 -0.001 0.000 0.215 168 G HA3 0.008 3.968 3.960 -0.001 0.000 0.215 168 G C 1.681 176.545 174.900 -0.061 0.000 1.188 168 G CA 1.051 46.144 45.100 -0.012 0.000 0.783 168 G HN 0.672 nan 8.290 nan 0.000 0.537 169 A N 0.593 123.374 122.820 -0.064 0.000 1.909 169 A HA -0.180 4.139 4.320 -0.001 0.000 0.221 169 A C 2.398 179.946 177.584 -0.061 0.000 1.223 169 A CA 2.155 54.164 52.037 -0.045 0.000 0.658 169 A CB -0.686 18.334 19.000 0.032 0.000 0.831 169 A HN 0.520 nan 8.150 nan 0.000 0.462 170 L N -2.318 118.852 121.223 -0.089 0.000 2.141 170 L HA 0.024 4.364 4.340 -0.001 0.000 0.209 170 L C 2.133 178.857 176.870 -0.243 0.000 1.094 170 L CA 1.636 56.365 54.840 -0.185 0.000 0.763 170 L CB -0.620 41.300 42.059 -0.233 0.000 0.908 170 L HN 0.347 nan 8.230 nan 0.000 0.437 171 F N -0.308 119.513 119.950 -0.214 0.000 2.259 171 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 171 F C 2.375 178.045 175.800 -0.216 0.000 1.088 171 F CA 1.251 59.116 58.000 -0.225 0.000 1.358 171 F CB -0.995 37.855 39.000 -0.248 0.000 1.040 171 F HN 0.164 nan 8.300 nan 0.000 0.505 172 G N -0.373 108.345 108.800 -0.136 0.000 2.408 172 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 172 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 172 G C 1.610 176.506 174.900 -0.006 0.000 1.150 172 G CA 0.749 45.635 45.100 -0.357 0.000 0.776 172 G HN 0.357 nan 8.290 nan 0.000 0.542 173 L N 0.916 122.161 121.223 0.038 0.000 2.376 173 L HA 0.350 4.690 4.340 -0.001 0.000 0.219 173 L C 2.744 179.573 176.870 -0.067 0.000 1.133 173 L CA 1.596 56.442 54.840 0.010 0.000 0.816 173 L CB -0.156 41.786 42.059 -0.195 0.000 0.933 173 L HN 0.188 nan 8.230 nan 0.000 0.449 174 A N -0.702 122.078 122.820 -0.067 0.000 1.935 174 A HA 0.045 4.364 4.320 -0.001 0.000 0.214 174 A C 2.038 179.639 177.584 0.028 0.000 1.178 174 A CA 1.166 53.171 52.037 -0.053 0.000 0.640 174 A CB -0.488 18.454 19.000 -0.096 0.000 0.825 174 A HN 0.422 nan 8.150 nan 0.000 0.447 175 L N -0.893 120.373 121.223 0.072 0.000 2.492 175 L HA 0.013 4.353 4.340 -0.001 0.000 0.223 175 L C 2.461 179.387 176.870 0.094 0.000 1.132 175 L CA 0.967 55.880 54.840 0.121 0.000 0.850 175 L CB -0.264 41.894 42.059 0.165 0.000 0.966 175 L HN 0.574 nan 8.230 nan 0.000 0.454 176 Q N 0.213 120.066 119.800 0.087 0.000 2.384 176 Q HA 0.015 4.355 4.340 -0.001 0.000 0.207 176 Q C 2.265 178.288 176.000 0.040 0.000 0.904 176 Q CA -0.004 55.849 55.803 0.083 0.000 0.933 176 Q CB 0.493 29.318 28.738 0.146 0.000 1.077 176 Q HN 0.484 nan 8.270 nan 0.000 0.522 177 L N 1.056 122.294 121.223 0.026 0.000 1.991 177 L HA -0.234 4.105 4.340 -0.001 0.000 0.221 177 L C -0.779 176.104 176.870 0.023 0.000 1.079 177 L CA 1.995 56.851 54.840 0.028 0.000 0.778 177 L CB -1.313 40.763 42.059 0.027 0.000 0.893 177 L HN 0.245 nan 8.230 nan 0.000 0.437 178 P HA -0.259 nan 4.420 nan 0.000 0.213 178 P C 1.435 178.730 177.300 -0.008 0.000 1.176 178 P CA 2.219 65.312 63.100 -0.011 0.000 0.919 178 P CB -0.117 31.561 31.700 -0.037 0.000 0.791 179 A N -0.640 122.175 122.820 -0.008 0.000 1.892 179 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 179 A C 2.265 179.850 177.584 0.001 0.000 1.188 179 A CA 1.989 54.022 52.037 -0.007 0.000 0.631 179 A CB -1.842 17.156 19.000 -0.002 0.000 0.822 179 A HN 0.121 nan 8.150 nan 0.000 0.447 180 L N -0.801 120.428 121.223 0.010 0.000 2.127 180 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 180 L C 2.442 179.325 176.870 0.021 0.000 1.089 180 L CA 1.093 55.944 54.840 0.017 0.000 0.757 180 L CB -0.608 41.471 42.059 0.034 0.000 0.899 180 L HN 0.394 nan 8.230 nan 0.000 0.434 181 L N -0.972 120.263 121.223 0.020 0.000 2.240 181 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 181 L C 2.328 179.201 176.870 0.005 0.000 1.106 181 L CA 0.587 55.436 54.840 0.016 0.000 0.793 181 L CB -0.365 41.703 42.059 0.015 0.000 0.927 181 L HN 0.216 nan 8.230 nan 0.000 0.446 182 E N 0.331 120.531 120.200 -0.001 0.000 2.481 182 E HA 0.011 4.361 4.350 -0.001 0.000 0.195 182 E C 1.508 178.105 176.600 -0.005 0.000 1.047 182 E CA 0.786 57.182 56.400 -0.006 0.000 0.867 182 E CB 0.348 30.040 29.700 -0.013 0.000 0.858 182 E HN 0.495 nan 8.360 nan 0.000 0.513 183 G N 1.830 110.629 108.800 -0.001 0.000 2.141 183 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 183 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 183 G C 0.030 174.927 174.900 -0.005 0.000 0.982 183 G CA 0.293 45.392 45.100 -0.002 0.000 0.662 183 G HN 0.316 nan 8.290 nan 0.000 0.527 184 E N -0.775 119.421 120.200 -0.006 0.000 2.232 184 E HA 0.659 5.008 4.350 -0.001 0.000 0.265 184 E C 1.422 178.017 176.600 -0.009 0.000 1.001 184 E CA -0.838 55.557 56.400 -0.008 0.000 0.870 184 E CB 1.215 30.908 29.700 -0.011 0.000 1.175 184 E HN 0.090 nan 8.360 nan 0.000 0.407 185 L N 0.815 122.032 121.223 -0.010 0.000 2.005 185 L HA -0.004 4.336 4.340 -0.001 0.000 0.207 185 L C 1.360 178.226 176.870 -0.006 0.000 1.072 185 L CA 1.048 55.880 54.840 -0.015 0.000 0.744 185 L CB -0.605 41.446 42.059 -0.014 0.000 0.895 185 L HN 0.949 nan 8.230 nan 0.000 0.433 186 G N 0.477 109.282 108.800 0.007 0.000 2.338 186 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.296 186 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.296 186 G C 0.553 175.489 174.900 0.060 0.000 1.040 186 G CA 0.693 45.809 45.100 0.028 0.000 1.004 186 G HN 0.518 nan 8.290 nan 0.000 0.509 187 E N -0.696 119.534 120.200 0.049 0.000 2.208 187 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 187 E C 1.758 178.434 176.600 0.127 0.000 0.988 187 E CA 0.883 57.330 56.400 0.078 0.000 0.828 187 E CB 0.020 29.742 29.700 0.038 0.000 0.763 187 E HN 0.506 nan 8.360 nan 0.000 0.478 188 D N 0.861 121.316 120.400 0.091 0.000 2.123 188 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 188 D C 2.063 178.429 176.300 0.110 0.000 0.976 188 D CA 0.730 54.783 54.000 0.090 0.000 0.831 188 D CB -0.118 40.724 40.800 0.070 0.000 0.974 188 D HN 0.143 nan 8.370 nan 0.000 0.469 189 L N -0.098 121.197 121.223 0.121 0.000 2.046 189 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 189 L C 2.465 179.415 176.870 0.133 0.000 1.077 189 L CA 1.035 55.959 54.840 0.140 0.000 0.747 189 L CB -0.488 41.642 42.059 0.118 0.000 0.896 189 L HN 0.058 nan 8.230 nan 0.000 0.432 190 Y N 1.332 121.649 120.300 0.029 0.000 2.070 190 Y HA -0.305 4.245 4.550 -0.001 0.000 0.280 190 Y C 2.328 178.237 175.900 0.014 0.000 1.148 190 Y CA 2.090 60.197 58.100 0.013 0.000 1.125 190 Y CB -0.585 37.874 38.460 -0.003 0.000 0.975 190 Y HN 0.203 nan 8.280 nan 0.000 0.492 191 N N -0.199 118.537 118.700 0.059 0.000 2.348 191 N HA -0.207 4.533 4.740 -0.001 0.000 0.185 191 N C 1.581 177.039 175.510 -0.086 0.000 1.019 191 N CA 0.918 53.948 53.050 -0.034 0.000 0.880 191 N CB -0.222 38.304 38.487 0.065 0.000 0.965 191 N HN 0.306 nan 8.380 nan 0.000 0.437 192 L N 0.756 121.953 121.223 -0.044 0.000 2.068 192 L HA 0.116 4.456 4.340 -0.001 0.000 0.204 192 L C 2.263 179.069 176.870 -0.106 0.000 1.076 192 L CA 1.490 56.301 54.840 -0.048 0.000 0.753 192 L CB -1.085 40.991 42.059 0.029 0.000 0.910 192 L HN 0.045 nan 8.230 nan 0.000 0.439 193 G N -0.828 107.911 108.800 -0.100 0.000 2.442 193 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 193 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 193 G C 1.543 176.342 174.900 -0.169 0.000 1.141 193 G CA 1.172 46.213 45.100 -0.097 0.000 0.763 193 G HN 0.332 nan 8.290 nan 0.000 0.554 194 V N 1.015 120.756 119.914 -0.289 0.000 2.332 194 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 194 V C 3.152 179.135 176.094 -0.186 0.000 1.055 194 V CA 2.407 64.544 62.300 -0.272 0.000 1.038 194 V CB -0.999 30.623 31.823 -0.336 0.000 0.651 194 V HN 0.405 nan 8.190 nan 0.000 0.450 195 T N 0.135 114.585 114.554 -0.173 0.000 2.746 195 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 195 T C 1.828 176.405 174.700 -0.205 0.000 1.039 195 T CA 1.635 63.642 62.100 -0.155 0.000 1.142 195 T CB -0.259 68.532 68.868 -0.128 0.000 0.866 195 T HN 0.349 nan 8.240 nan 0.000 0.444 196 I N 1.204 121.613 120.570 -0.268 0.000 2.226 196 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 196 I C 2.910 178.691 176.117 -0.559 0.000 1.100 196 I CA 1.297 62.349 61.300 -0.412 0.000 1.374 196 I CB -0.748 36.955 38.000 -0.494 0.000 1.057 196 I HN 0.315 nan 8.210 nan 0.000 0.413 197 G N 0.143 108.637 108.800 -0.510 0.000 2.418 197 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 197 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 197 G C 1.654 176.499 174.900 -0.093 0.000 1.158 197 G CA 1.402 46.316 45.100 -0.310 0.000 0.771 197 G HN 0.277 nan 8.290 nan 0.000 0.545 198 T N 1.373 115.854 114.554 -0.121 0.000 2.674 198 T HA -0.053 4.297 4.350 -0.001 0.000 0.265 198 T C 2.403 177.042 174.700 -0.102 0.000 1.039 198 T CA 1.076 63.115 62.100 -0.101 0.000 1.150 198 T CB -0.183 68.613 68.868 -0.119 0.000 0.864 198 T HN 0.256 nan 8.240 nan 0.000 0.427 199 I N 0.126 120.614 120.570 -0.137 0.000 2.127 199 I HA -0.217 3.953 4.170 -0.001 0.000 0.241 199 I C 2.307 178.392 176.117 -0.054 0.000 1.075 199 I CA 1.710 62.927 61.300 -0.139 0.000 1.334 199 I CB -0.526 37.373 38.000 -0.168 0.000 1.040 199 I HN 0.243 nan 8.210 nan 0.000 0.405 200 Y N 1.792 121.973 120.300 -0.199 0.000 2.193 200 Y HA -0.367 4.183 4.550 -0.001 0.000 0.285 200 Y C 2.620 178.551 175.900 0.052 0.000 1.166 200 Y CA 2.222 60.264 58.100 -0.098 0.000 1.181 200 Y CB -0.330 37.977 38.460 -0.255 0.000 0.976 200 Y HN 0.169 nan 8.280 nan 0.000 0.520 201 Q N 0.107 120.010 119.800 0.172 0.000 2.096 201 Q HA -0.106 4.234 4.340 -0.001 0.000 0.197 201 Q C 2.130 178.155 176.000 0.042 0.000 0.964 201 Q CA 2.079 57.947 55.803 0.109 0.000 0.838 201 Q CB -0.300 28.510 28.738 0.120 0.000 0.906 201 Q HN 0.624 nan 8.270 nan 0.000 0.444 202 M N -0.826 118.759 119.600 -0.025 0.000 2.213 202 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 202 M C 1.632 177.928 176.300 -0.006 0.000 1.062 202 M CA 1.234 56.443 55.300 -0.152 0.000 1.105 202 M CB -0.325 31.879 32.600 -0.660 0.000 1.385 202 M HN 0.235 nan 8.290 nan 0.000 0.417 203 F N 1.549 121.411 119.950 -0.146 0.000 2.163 203 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 203 F C 2.002 177.741 175.800 -0.102 0.000 1.094 203 F CA 1.839 59.769 58.000 -0.117 0.000 1.290 203 F CB -0.394 38.504 39.000 -0.169 0.000 1.017 203 F HN 0.120 nan 8.300 nan 0.000 0.483 204 D N 0.046 120.312 120.400 -0.223 0.000 2.219 204 D HA -0.161 4.478 4.640 -0.001 0.000 0.205 204 D C 1.589 177.806 176.300 -0.138 0.000 0.970 204 D CA 1.374 55.208 54.000 -0.276 0.000 0.851 204 D CB -0.294 40.379 40.800 -0.211 0.000 0.943 204 D HN 0.272 nan 8.370 nan 0.000 0.488 205 D N -0.544 119.844 120.400 -0.021 0.000 2.149 205 D HA -0.015 4.625 4.640 -0.001 0.000 0.201 205 D C 2.146 178.490 176.300 0.073 0.000 0.972 205 D CA 0.510 54.557 54.000 0.079 0.000 0.835 205 D CB -0.073 40.844 40.800 0.196 0.000 0.966 205 D HN 0.347 nan 8.370 nan 0.000 0.476 206 I N -0.137 120.452 120.570 0.033 0.000 2.439 206 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 206 I C 2.047 178.145 176.117 -0.032 0.000 1.139 206 I CA 0.510 61.829 61.300 0.031 0.000 1.438 206 I CB -0.070 37.961 38.000 0.052 0.000 1.085 206 I HN -0.047 nan 8.210 nan 0.000 0.427 207 M N 0.821 120.292 119.600 -0.215 0.000 2.086 207 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 207 M C 1.884 178.122 176.300 -0.102 0.000 1.067 207 M CA 1.829 56.978 55.300 -0.251 0.000 1.116 207 M CB -0.484 31.834 32.600 -0.471 0.000 1.348 207 M HN 0.122 nan 8.290 nan 0.000 0.407 208 D N -0.903 119.459 120.400 -0.063 0.000 2.117 208 D HA -0.211 4.429 4.640 -0.001 0.000 0.197 208 D C 1.885 178.196 176.300 0.019 0.000 0.987 208 D CA 1.183 55.172 54.000 -0.018 0.000 0.829 208 D CB -0.273 40.532 40.800 0.007 0.000 0.961 208 D HN 0.401 nan 8.370 nan 0.000 0.460 209 F N 0.438 120.351 119.950 -0.062 0.000 2.293 209 F HA 0.044 4.570 4.527 -0.001 0.000 0.300 209 F C 2.101 177.870 175.800 -0.051 0.000 1.086 209 F CA 1.256 59.226 58.000 -0.050 0.000 1.375 209 F CB 0.028 39.001 39.000 -0.044 0.000 1.045 209 F HN 0.031 nan 8.300 nan 0.000 0.516 210 A N -0.371 122.512 122.820 0.105 0.000 1.935 210 A HA 0.133 4.453 4.320 -0.001 0.000 0.214 210 A C 2.301 179.857 177.584 -0.047 0.000 1.178 210 A CA 1.084 53.146 52.037 0.041 0.000 0.640 210 A CB -1.412 17.614 19.000 0.043 0.000 0.825 210 A HN 0.389 nan 8.150 nan 0.000 0.447 211 G N -1.181 107.583 108.800 -0.059 0.000 2.813 211 G HA2 0.181 4.141 3.960 -0.001 0.000 0.209 211 G HA3 0.181 4.141 3.960 -0.001 0.000 0.209 211 G C 0.727 175.571 174.900 -0.092 0.000 1.150 211 G CA 0.065 45.126 45.100 -0.066 0.000 0.785 211 G HN 0.458 nan 8.290 nan 0.000 0.535 212 M N 1.389 120.902 119.600 -0.145 0.000 2.390 212 M HA 0.097 4.577 4.480 -0.001 0.000 0.353 212 M C 0.663 176.871 176.300 -0.153 0.000 1.623 212 M CA 0.666 55.858 55.300 -0.180 0.000 1.065 212 M CB 0.404 32.811 32.600 -0.321 0.000 2.025 212 M HN 0.177 nan 8.290 nan 0.000 0.461 213 E N 3.721 123.857 120.200 -0.107 0.000 2.434 213 E HA 0.173 4.523 4.350 -0.001 0.000 0.207 213 E C -0.339 176.219 176.600 -0.071 0.000 0.929 213 E CA 0.317 56.668 56.400 -0.081 0.000 1.001 213 E CB 0.898 30.565 29.700 -0.056 0.000 1.016 213 E HN 0.625 nan 8.360 nan 0.000 0.502 214 K N 0.585 120.940 120.400 -0.074 0.000 2.480 214 K HA 0.337 4.656 4.320 -0.001 0.000 0.258 214 K C -0.859 175.696 176.600 -0.074 0.000 0.990 214 K CA -1.002 55.251 56.287 -0.058 0.000 0.857 214 K CB 2.494 34.974 32.500 -0.034 0.000 1.384 214 K HN -0.165 nan 8.250 nan 0.000 0.446 215 I N 1.089 121.625 120.570 -0.057 0.000 3.112 215 I HA 0.069 4.239 4.170 -0.001 0.000 0.284 215 I C 0.421 176.508 176.117 -0.050 0.000 1.227 215 I CA 0.757 62.012 61.300 -0.075 0.000 1.369 215 I CB 0.679 38.667 38.000 -0.021 0.000 1.376 215 I HN 0.656 nan 8.210 nan 0.000 0.608 216 G N 4.312 113.079 108.800 -0.054 0.000 2.403 216 G HA2 0.163 4.123 3.960 -0.001 0.000 0.259 216 G HA3 0.163 4.123 3.960 -0.001 0.000 0.259 216 G C 0.575 175.511 174.900 0.059 0.000 1.244 216 G CA -0.478 44.629 45.100 0.012 0.000 0.849 216 G HN 0.793 nan 8.290 nan 0.000 0.532 217 K N 0.534 120.968 120.400 0.056 0.000 2.228 217 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 217 K C 1.666 178.321 176.600 0.093 0.000 1.045 217 K CA 1.831 58.155 56.287 0.063 0.000 0.931 217 K CB 0.227 32.759 32.500 0.053 0.000 0.727 217 K HN 0.713 nan 8.250 nan 0.000 0.458 218 D N -1.778 118.705 120.400 0.139 0.000 2.340 218 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 218 D C 0.930 177.390 176.300 0.267 0.000 1.081 218 D CA 0.736 54.849 54.000 0.188 0.000 0.842 218 D CB 0.524 41.457 40.800 0.221 0.000 0.934 218 D HN 0.237 nan 8.370 nan 0.000 0.511 219 G N -0.420 108.517 108.800 0.228 0.000 2.159 219 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.227 219 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.227 219 G C -0.191 174.846 174.900 0.228 0.000 0.986 219 G CA -0.065 45.163 45.100 0.214 0.000 0.651 219 G HN 0.295 nan 8.290 nan 0.000 0.523 220 F N -1.040 118.941 119.950 0.052 0.000 2.671 220 F HA 0.659 5.186 4.527 -0.001 0.000 0.373 220 F C 1.814 177.251 175.800 -0.605 0.000 1.122 220 F CA -0.886 56.985 58.000 -0.216 0.000 1.082 220 F CB 0.476 39.491 39.000 0.024 0.000 1.399 220 F HN -0.135 nan 8.300 nan 0.000 0.509 221 L N 0.381 121.202 121.223 -0.670 0.000 2.447 221 L HA -0.122 4.217 4.340 -0.001 0.000 0.225 221 L C -0.126 176.599 176.870 -0.241 0.000 1.148 221 L CA 1.252 55.767 54.840 -0.542 0.000 0.808 221 L CB -0.827 40.983 42.059 -0.414 0.000 0.928 221 L HN 0.757 nan 8.230 nan 0.000 0.448 222 D N 0.336 120.675 120.400 -0.103 0.000 2.990 222 D HA -0.184 4.455 4.640 -0.001 0.000 0.245 222 D C -0.782 175.488 176.300 -0.051 0.000 1.120 222 D CA 0.420 54.388 54.000 -0.053 0.000 0.838 222 D CB -0.980 39.776 40.800 -0.074 0.000 1.000 222 D HN 0.159 nan 8.370 nan 0.000 0.420 223 L N 1.501 122.719 121.223 -0.010 0.000 2.346 223 L HA 0.410 4.749 4.340 -0.001 0.000 0.274 223 L C 1.828 178.714 176.870 0.026 0.000 1.007 223 L CA -1.143 53.705 54.840 0.013 0.000 0.818 223 L CB 1.557 43.648 42.059 0.054 0.000 1.284 223 L HN 0.019 nan 8.230 nan 0.000 0.424 224 K N 1.526 121.944 120.400 0.030 0.000 2.052 224 K HA -0.188 4.131 4.320 -0.001 0.000 0.215 224 K C 0.785 177.408 176.600 0.038 0.000 1.053 224 K CA 2.035 58.342 56.287 0.033 0.000 0.934 224 K CB 0.140 32.663 32.500 0.039 0.000 0.717 224 K HN 0.635 nan 8.250 nan 0.000 0.450 225 N N -0.186 118.546 118.700 0.053 0.000 2.238 225 N HA 0.098 4.838 4.740 -0.001 0.000 0.222 225 N C 0.599 176.135 175.510 0.042 0.000 1.133 225 N CA 0.701 53.781 53.050 0.050 0.000 0.854 225 N CB 1.115 39.648 38.487 0.077 0.000 1.041 225 N HN 0.453 nan 8.380 nan 0.000 0.510 226 G N 1.087 109.911 108.800 0.041 0.000 2.583 226 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.292 226 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.292 226 G C 1.052 175.995 174.900 0.070 0.000 1.203 226 G CA 0.607 45.734 45.100 0.044 0.000 0.987 226 G HN 0.059 nan 8.290 nan 0.000 0.554 227 V N 1.318 121.272 119.914 0.068 0.000 2.546 227 V HA 0.104 4.224 4.120 -0.001 0.000 0.254 227 V C 2.578 178.691 176.094 0.031 0.000 1.076 227 V CA 2.650 64.966 62.300 0.026 0.000 1.087 227 V CB -1.260 30.597 31.823 0.056 0.000 0.674 227 V HN 1.919 nan 8.190 nan 0.000 0.470 228 A N 0.633 123.511 122.820 0.098 0.000 3.026 228 A HA 0.457 4.777 4.320 -0.001 0.000 0.272 228 A C 0.574 178.317 177.584 0.264 0.000 1.782 228 A CA 0.546 52.719 52.037 0.226 0.000 1.451 228 A CB -0.430 18.687 19.000 0.195 0.000 1.081 228 A HN 0.373 nan 8.150 nan 0.000 0.611 229 S N 0.651 116.414 115.700 0.104 0.000 2.605 229 S HA 0.446 4.916 4.470 -0.001 0.000 0.308 229 S C 0.507 174.978 174.600 -0.215 0.000 1.113 229 S CA -0.589 57.640 58.200 0.049 0.000 1.049 229 S CB 0.297 63.534 63.200 0.061 0.000 1.001 229 S HN 0.602 nan 8.310 nan 0.000 0.480 230 F N 7.298 127.006 119.950 -0.403 0.000 2.087 230 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 230 F C -1.414 174.138 175.800 -0.414 0.000 1.100 230 F CA 1.693 59.346 58.000 -0.580 0.000 1.226 230 F CB -1.365 37.509 39.000 -0.211 0.000 0.983 230 F HN 0.490 nan 8.300 nan 0.000 0.479 231 P HA -0.156 nan 4.420 nan 0.000 0.214 231 P C 2.072 179.057 177.300 -0.526 0.000 1.162 231 P CA 1.260 63.955 63.100 -0.676 0.000 0.879 231 P CB -0.083 31.069 31.700 -0.914 0.000 0.786 232 L N -0.436 120.562 121.223 -0.375 0.000 1.990 232 L HA -0.180 4.160 4.340 -0.001 0.000 0.213 232 L C 2.346 179.077 176.870 -0.233 0.000 1.072 232 L CA 1.916 56.624 54.840 -0.220 0.000 0.755 232 L CB -1.369 40.610 42.059 -0.133 0.000 0.889 232 L HN -0.184 nan 8.230 nan 0.000 0.432 233 V N -1.156 118.583 119.914 -0.291 0.000 2.332 233 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 233 V C 2.429 178.389 176.094 -0.223 0.000 1.055 233 V CA 2.205 64.353 62.300 -0.253 0.000 1.038 233 V CB -1.109 30.505 31.823 -0.348 0.000 0.651 233 V HN 0.533 nan 8.190 nan 0.000 0.450 234 T N 0.502 114.850 114.554 -0.343 0.000 2.607 234 T HA -0.250 4.099 4.350 -0.001 0.000 0.267 234 T C 2.090 176.719 174.700 -0.118 0.000 1.049 234 T CA 2.021 63.941 62.100 -0.301 0.000 1.162 234 T CB -0.575 67.981 68.868 -0.519 0.000 0.863 234 T HN 0.600 nan 8.240 nan 0.000 0.424 235 A N 1.434 124.204 122.820 -0.084 0.000 1.883 235 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 235 A C 2.331 180.043 177.584 0.215 0.000 1.186 235 A CA 1.872 53.986 52.037 0.129 0.000 0.624 235 A CB -0.748 18.307 19.000 0.090 0.000 0.822 235 A HN 0.524 nan 8.150 nan 0.000 0.444 236 M N -1.134 118.512 119.600 0.076 0.000 2.460 236 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 236 M C 1.789 178.118 176.300 0.049 0.000 1.071 236 M CA 0.860 56.204 55.300 0.073 0.000 1.096 236 M CB -0.167 32.431 32.600 -0.003 0.000 1.408 236 M HN 0.334 nan 8.290 nan 0.000 0.463 237 E N 0.751 120.958 120.200 0.011 0.000 2.122 237 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 237 E C 1.720 178.291 176.600 -0.049 0.000 0.977 237 E CA 0.953 57.343 56.400 -0.016 0.000 0.820 237 E CB 0.211 29.890 29.700 -0.035 0.000 0.770 237 E HN 0.477 nan 8.360 nan 0.000 0.462 238 K N -0.679 119.683 120.400 -0.062 0.000 2.067 238 K HA 0.044 4.363 4.320 -0.001 0.000 0.203 238 K C 0.077 176.394 176.600 -0.471 0.000 1.048 238 K CA 0.568 56.674 56.287 -0.302 0.000 0.954 238 K CB 0.239 32.516 32.500 -0.373 0.000 0.737 238 K HN -0.083 nan 8.250 nan 0.000 0.444 239 F N 1.212 121.222 119.950 0.100 0.000 2.427 239 F HA 0.247 4.773 4.527 -0.001 0.000 0.348 239 F C -1.764 174.068 175.800 0.054 0.000 1.125 239 F CA -2.684 55.402 58.000 0.143 0.000 0.989 239 F CB 1.545 40.784 39.000 0.399 0.000 1.165 239 F HN -0.103 nan 8.300 nan 0.000 0.442 240 P HA -0.104 nan 4.420 nan 0.000 0.226 240 P C 0.582 177.890 177.300 0.013 0.000 1.153 240 P CA 1.216 64.357 63.100 0.068 0.000 0.777 240 P CB 0.320 32.046 31.700 0.042 0.000 0.794 241 E N 0.558 120.741 120.200 -0.029 0.000 2.110 241 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 241 E C 2.228 178.594 176.600 -0.389 0.000 0.988 241 E CA 1.198 57.456 56.400 -0.238 0.000 0.804 241 E CB -0.514 28.953 29.700 -0.389 0.000 0.745 241 E HN 0.220 nan 8.360 nan 0.000 0.458 242 A N 1.911 124.510 122.820 -0.369 0.000 1.854 242 A HA -0.159 4.161 4.320 -0.001 0.000 0.214 242 A C 2.167 179.761 177.584 0.017 0.000 1.192 242 A CA 1.287 53.199 52.037 -0.209 0.000 0.611 242 A CB -0.472 18.604 19.000 0.126 0.000 0.832 242 A HN 0.069 nan 8.150 nan 0.000 0.442 243 R N -0.970 119.572 120.500 0.070 0.000 2.139 243 R HA -0.192 4.148 4.340 -0.001 0.000 0.243 243 R C 2.245 178.632 176.300 0.145 0.000 1.145 243 R CA 1.678 57.857 56.100 0.132 0.000 0.976 243 R CB -0.183 30.178 30.300 0.101 0.000 0.866 243 R HN 0.524 nan 8.270 nan 0.000 0.449 244 Q N 0.079 119.905 119.800 0.043 0.000 2.083 244 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 244 Q C 2.148 178.133 176.000 -0.024 0.000 0.969 244 Q CA 1.508 57.313 55.803 0.004 0.000 0.838 244 Q CB -0.069 28.643 28.738 -0.044 0.000 0.900 244 Q HN 0.442 nan 8.270 nan 0.000 0.436 245 M N -0.621 118.951 119.600 -0.046 0.000 2.149 245 M HA -0.182 4.297 4.480 -0.001 0.000 0.261 245 M C 1.980 178.241 176.300 -0.066 0.000 1.064 245 M CA 1.312 56.564 55.300 -0.081 0.000 1.102 245 M CB -0.510 32.049 32.600 -0.068 0.000 1.369 245 M HN 0.080 nan 8.290 nan 0.000 0.408 246 F N 1.556 121.485 119.950 -0.035 0.000 2.146 246 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 246 F C 2.085 177.865 175.800 -0.033 0.000 1.096 246 F CA 1.688 59.724 58.000 0.060 0.000 1.275 246 F CB -0.279 38.854 39.000 0.221 0.000 1.008 246 F HN 0.099 nan 8.300 nan 0.000 0.480 247 E N -0.245 119.914 120.200 -0.069 0.000 2.265 247 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 247 E C 1.166 177.613 176.600 -0.256 0.000 0.996 247 E CA 0.979 57.284 56.400 -0.158 0.000 0.832 247 E CB -0.132 29.569 29.700 0.000 0.000 0.756 247 E HN 0.429 nan 8.360 nan 0.000 0.491 248 N N 0.175 118.700 118.700 -0.291 0.000 2.280 248 N HA 0.053 4.793 4.740 -0.001 0.000 0.192 248 N C -0.286 174.910 175.510 -0.524 0.000 1.109 248 N CA 0.133 52.990 53.050 -0.321 0.000 0.855 248 N CB 0.666 39.011 38.487 -0.237 0.000 0.974 248 N HN 0.004 nan 8.380 nan 0.000 0.482 249 R N 0.320 120.328 120.500 -0.820 0.000 3.875 249 R HA -0.173 4.166 4.340 -0.001 0.000 0.321 249 R C -0.660 174.722 176.300 -1.530 0.000 1.196 249 R CA 0.521 55.716 56.100 -1.509 0.000 0.868 249 R CB -2.621 27.036 30.300 -1.072 0.000 1.333 249 R HN 0.287 nan 8.270 nan 0.000 0.522 250 D N 0.098 119.977 120.400 -0.868 0.000 2.608 250 D HA 0.110 4.750 4.640 -0.001 0.000 0.224 250 D C 1.234 177.377 176.300 -0.261 0.000 1.123 250 D CA -0.126 53.577 54.000 -0.496 0.000 1.030 250 D CB -0.242 40.400 40.800 -0.263 0.000 1.093 250 D HN 0.316 nan 8.370 nan 0.000 0.497 251 W N 1.377 122.651 121.300 -0.043 0.000 2.317 251 W HA -0.306 4.354 4.660 0.000 0.000 0.318 251 W C 2.787 179.317 176.519 0.017 0.000 1.227 251 W CA 0.799 58.143 57.345 -0.000 0.000 1.269 251 W CB -0.646 28.797 29.460 -0.028 0.000 1.155 251 W HN 0.367 nan 8.180 nan 0.000 0.484 252 S N 0.504 116.330 115.700 0.209 0.000 2.359 252 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 252 S C 2.027 176.691 174.600 0.107 0.000 1.035 252 S CA 1.490 59.765 58.200 0.126 0.000 1.018 252 S CB -1.470 61.771 63.200 0.067 0.000 0.876 252 S HN 0.293 nan 8.310 nan 0.000 0.448 253 G N 1.434 110.275 108.800 0.068 0.000 2.432 253 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.219 253 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.219 253 G C 1.380 176.352 174.900 0.120 0.000 1.135 253 G CA 0.912 46.047 45.100 0.060 0.000 0.767 253 G HN 0.461 nan 8.290 nan 0.000 0.550 254 L N 0.394 121.715 121.223 0.162 0.000 2.005 254 L HA 0.035 4.374 4.340 -0.001 0.000 0.207 254 L C 2.766 179.803 176.870 0.279 0.000 1.072 254 L CA 1.565 56.552 54.840 0.244 0.000 0.744 254 L CB -0.421 41.860 42.059 0.370 0.000 0.895 254 L HN 0.078 nan 8.230 nan 0.000 0.433 255 M N -0.791 118.957 119.600 0.247 0.000 2.084 255 M HA -0.198 4.281 4.480 -0.001 0.000 0.259 255 M C 2.405 178.797 176.300 0.153 0.000 1.072 255 M CA 2.010 57.433 55.300 0.204 0.000 1.107 255 M CB -1.759 30.928 32.600 0.145 0.000 1.299 255 M HN 0.275 nan 8.290 nan 0.000 0.413 256 S N 0.474 116.251 115.700 0.128 0.000 2.400 256 S HA -0.204 4.266 4.470 -0.001 0.000 0.234 256 S C 1.733 176.386 174.600 0.088 0.000 1.049 256 S CA 1.602 59.855 58.200 0.089 0.000 1.039 256 S CB -0.659 62.592 63.200 0.085 0.000 0.856 256 S HN 0.392 nan 8.310 nan 0.000 0.465 257 F N 1.590 121.526 119.950 -0.023 0.000 2.128 257 F HA 0.082 4.609 4.527 -0.000 0.000 0.295 257 F C 2.215 177.939 175.800 -0.127 0.000 1.100 257 F CA 1.187 59.134 58.000 -0.089 0.000 1.260 257 F CB -0.376 38.575 39.000 -0.083 0.000 1.009 257 F HN 0.093 nan 8.300 nan 0.000 0.476 258 M N -0.630 118.976 119.600 0.011 0.000 2.213 258 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 258 M C 2.278 178.493 176.300 -0.141 0.000 1.062 258 M CA 1.282 56.527 55.300 -0.091 0.000 1.105 258 M CB -0.408 32.230 32.600 0.063 0.000 1.385 258 M HN 0.002 nan 8.290 nan 0.000 0.417 259 R N 0.588 121.047 120.500 -0.068 0.000 2.093 259 R HA -0.096 4.244 4.340 -0.001 0.000 0.224 259 R C 1.811 178.029 176.300 -0.136 0.000 1.101 259 R CA 1.374 57.437 56.100 -0.062 0.000 0.979 259 R CB -0.374 29.922 30.300 -0.008 0.000 0.877 259 R HN 0.493 nan 8.270 nan 0.000 0.441 260 E N 0.398 120.480 120.200 -0.196 0.000 2.085 260 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 260 E C 0.584 176.980 176.600 -0.340 0.000 0.994 260 E CA 1.386 57.635 56.400 -0.251 0.000 0.801 260 E CB 0.180 29.702 29.700 -0.295 0.000 0.743 260 E HN -0.066 nan 8.360 nan 0.000 0.453 261 K N -0.475 119.614 120.400 -0.519 0.000 2.446 261 K HA 0.169 4.489 4.320 -0.001 0.000 0.203 261 K C 0.178 176.618 176.600 -0.267 0.000 1.027 261 K CA 0.559 56.548 56.287 -0.495 0.000 1.166 261 K CB 0.544 32.470 32.500 -0.957 0.000 0.869 261 K HN 0.279 nan 8.250 nan 0.000 0.504 262 G N 1.966 110.645 108.800 -0.202 0.000 2.441 262 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.298 262 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.298 262 G C 0.817 175.642 174.900 -0.125 0.000 0.949 262 G CA 0.371 45.394 45.100 -0.127 0.000 1.072 262 G HN 0.250 nan 8.290 nan 0.000 0.512 263 I N -0.753 119.718 120.570 -0.165 0.000 2.163 263 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 263 I C 2.805 178.794 176.117 -0.212 0.000 1.085 263 I CA 1.409 62.600 61.300 -0.182 0.000 1.347 263 I CB -1.045 36.824 38.000 -0.219 0.000 1.044 263 I HN 0.384 nan 8.210 nan 0.000 0.408 264 L N 0.933 122.028 121.223 -0.212 0.000 2.043 264 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 264 L C 2.389 179.203 176.870 -0.094 0.000 1.075 264 L CA 1.923 56.651 54.840 -0.187 0.000 0.752 264 L CB -0.576 41.422 42.059 -0.102 0.000 0.891 264 L HN 0.105 nan 8.230 nan 0.000 0.432 265 K N -0.409 119.950 120.400 -0.067 0.000 2.057 265 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 265 K C 1.999 178.582 176.600 -0.028 0.000 1.050 265 K CA 1.382 57.650 56.287 -0.031 0.000 0.935 265 K CB -0.381 32.102 32.500 -0.029 0.000 0.715 265 K HN 0.364 nan 8.250 nan 0.000 0.439 266 E N 0.073 120.240 120.200 -0.055 0.000 2.058 266 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 266 E C 2.080 178.664 176.600 -0.027 0.000 0.997 266 E CA 1.457 57.831 56.400 -0.043 0.000 0.801 266 E CB -0.235 29.425 29.700 -0.066 0.000 0.746 266 E HN 0.268 nan 8.360 nan 0.000 0.450 267 C N 0.988 120.230 119.300 -0.097 0.000 2.413 267 C HA -0.130 4.329 4.460 -0.001 0.000 0.276 267 C C 2.430 177.538 174.990 0.197 0.000 1.248 267 C CA 0.713 59.714 59.018 -0.028 0.000 1.742 267 C CB -0.833 26.738 27.740 -0.281 0.000 2.017 267 C HN 0.466 nan 8.230 nan 0.000 0.481 268 E N 0.274 120.530 120.200 0.092 0.000 2.110 268 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 268 E C 2.209 178.862 176.600 0.089 0.000 0.988 268 E CA 0.868 57.331 56.400 0.105 0.000 0.804 268 E CB -0.119 29.619 29.700 0.063 0.000 0.745 268 E HN 0.614 nan 8.360 nan 0.000 0.458 269 E N 0.145 120.383 120.200 0.063 0.000 2.046 269 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 269 E C 2.255 178.892 176.600 0.060 0.000 0.982 269 E CA 1.080 57.507 56.400 0.046 0.000 0.800 269 E CB -0.500 29.215 29.700 0.026 0.000 0.756 269 E HN 0.171 nan 8.360 nan 0.000 0.449 270 T N 2.915 117.528 114.554 0.098 0.000 2.737 270 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 270 T C 1.762 176.514 174.700 0.088 0.000 1.040 270 T CA 0.667 62.838 62.100 0.118 0.000 1.142 270 T CB -0.184 68.824 68.868 0.235 0.000 0.861 270 T HN 0.051 nan 8.240 nan 0.000 0.456 271 L N 1.038 122.326 121.223 0.108 0.000 2.017 271 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 271 L C 2.322 179.189 176.870 -0.005 0.000 1.073 271 L CA 1.874 56.735 54.840 0.035 0.000 0.745 271 L CB -0.661 41.452 42.059 0.090 0.000 0.894 271 L HN 0.165 nan 8.230 nan 0.000 0.432 272 K N -0.313 120.093 120.400 0.011 0.000 2.044 272 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 272 K C 2.092 178.676 176.600 -0.028 0.000 1.049 272 K CA 1.335 57.613 56.287 -0.015 0.000 0.927 272 K CB -0.885 31.614 32.500 -0.001 0.000 0.713 272 K HN 0.272 nan 8.250 nan 0.000 0.443 273 V N 2.242 122.148 119.914 -0.013 0.000 2.255 273 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 273 V C 2.503 178.574 176.094 -0.038 0.000 1.051 273 V CA 1.624 63.913 62.300 -0.019 0.000 1.018 273 V CB -0.589 31.232 31.823 -0.003 0.000 0.641 273 V HN 0.203 nan 8.190 nan 0.000 0.445 274 L N -0.261 120.936 121.223 -0.042 0.000 2.083 274 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 274 L C 2.442 179.256 176.870 -0.094 0.000 1.083 274 L CA 1.074 55.874 54.840 -0.066 0.000 0.752 274 L CB -0.889 41.123 42.059 -0.078 0.000 0.899 274 L HN 0.233 nan 8.230 nan 0.000 0.433 275 V N -0.024 119.830 119.914 -0.100 0.000 2.270 275 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 275 V C 2.500 178.524 176.094 -0.116 0.000 1.043 275 V CA 1.682 63.905 62.300 -0.128 0.000 1.014 275 V CB -0.584 31.157 31.823 -0.138 0.000 0.645 275 V HN 0.397 nan 8.190 nan 0.000 0.447 276 K N 0.503 120.850 120.400 -0.089 0.000 2.032 276 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 276 K C 2.239 178.792 176.600 -0.078 0.000 1.048 276 K CA 1.735 57.976 56.287 -0.077 0.000 0.927 276 K CB -0.488 31.979 32.500 -0.055 0.000 0.712 276 K HN 0.416 nan 8.250 nan 0.000 0.441 277 N N 1.256 119.915 118.700 -0.070 0.000 2.104 277 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 277 N C 1.688 177.147 175.510 -0.084 0.000 1.024 277 N CA 1.333 54.345 53.050 -0.064 0.000 0.853 277 N CB -0.009 38.447 38.487 -0.052 0.000 1.008 277 N HN -0.037 nan 8.380 nan 0.000 0.424 278 V N 1.651 121.498 119.914 -0.112 0.000 2.490 278 V HA -0.192 3.928 4.120 -0.001 0.000 0.250 278 V C 2.468 178.455 176.094 -0.179 0.000 1.061 278 V CA 0.935 63.145 62.300 -0.151 0.000 1.064 278 V CB -0.321 31.391 31.823 -0.185 0.000 0.670 278 V HN 0.272 nan 8.190 nan 0.000 0.461 279 I N -0.294 120.183 120.570 -0.156 0.000 2.141 279 I HA -0.141 4.028 4.170 -0.001 0.000 0.236 279 I C 2.485 178.533 176.117 -0.114 0.000 1.071 279 I CA 1.489 62.696 61.300 -0.155 0.000 1.345 279 I CB -1.049 36.878 38.000 -0.121 0.000 1.066 279 I HN 0.191 nan 8.210 nan 0.000 0.406 280 I N 0.986 121.508 120.570 -0.080 0.000 2.113 280 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 280 I C 2.324 178.417 176.117 -0.040 0.000 1.064 280 I CA 1.732 63.002 61.300 -0.050 0.000 1.320 280 I CB -1.395 36.581 38.000 -0.039 0.000 1.028 280 I HN 0.370 nan 8.210 nan 0.000 0.406 281 E N 0.094 120.265 120.200 -0.049 0.000 2.482 281 E HA -0.035 4.315 4.350 -0.001 0.000 0.196 281 E C 0.072 176.661 176.600 -0.018 0.000 1.047 281 E CA 0.188 56.572 56.400 -0.026 0.000 0.869 281 E CB 0.233 29.917 29.700 -0.027 0.000 0.836 281 E HN 0.422 nan 8.360 nan 0.000 0.520 282 N N -0.336 118.309 118.700 -0.092 0.000 2.716 282 N HA -0.010 4.730 4.740 -0.001 0.000 0.245 282 N C 0.249 175.590 175.510 -0.281 0.000 1.495 282 N CA 0.129 53.072 53.050 -0.177 0.000 0.759 282 N CB 1.421 39.667 38.487 -0.402 0.000 1.261 282 N HN -0.007 nan 8.380 nan 0.000 0.515 283 S N 0.678 116.348 115.700 -0.052 0.000 2.372 283 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 283 S C 1.899 176.487 174.600 -0.019 0.000 1.044 283 S CA 0.915 59.102 58.200 -0.021 0.000 1.050 283 S CB -0.654 62.583 63.200 0.062 0.000 0.901 283 S HN 0.728 nan 8.310 nan 0.000 0.447 284 W N 1.524 122.813 121.300 -0.018 0.000 2.389 284 W HA 0.031 4.691 4.660 -0.000 0.000 0.267 284 W C 1.066 177.573 176.519 -0.021 0.000 1.219 284 W CA 0.298 57.633 57.345 -0.017 0.000 1.189 284 W CB -1.052 28.399 29.460 -0.014 0.000 1.129 284 W HN 0.323 nan 8.180 nan 0.000 0.581 285 L N 0.948 121.852 121.223 -0.532 0.000 2.818 285 L HA 0.248 4.587 4.340 -0.001 0.000 0.243 285 L C 2.082 178.784 176.870 -0.280 0.000 1.185 285 L CA -0.202 54.336 54.840 -0.505 0.000 0.988 285 L CB -0.441 41.106 42.059 -0.854 0.000 1.292 285 L HN -0.194 nan 8.230 nan 0.000 0.519 286 R N 0.884 121.277 120.500 -0.179 0.000 2.808 286 R HA -0.054 4.286 4.340 -0.001 0.000 0.215 286 R C -0.550 175.696 176.300 -0.091 0.000 1.569 286 R CA 0.253 56.281 56.100 -0.121 0.000 1.396 286 R CB -0.365 29.891 30.300 -0.072 0.000 1.048 286 R HN 0.277 nan 8.270 nan 0.000 0.501 287 D N 0.000 120.339 120.400 -0.102 0.000 6.856 287 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 287 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683