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 3k92_1_E DATA FIRST_RESID 12 DATA SEQUENCE KEALNLFLST QTIIKEALRK LGYPGDMYEL MKEPQRMLTV RIPVKMDNGS DATA SEQUENCE VKVFTGYRSQ HNDAVGPTKG GVRFHPEVNE EKVKALSIWM TLKCGIANLP DATA SEQUENCE YGGGKGGIIC DPRTMSFGEL ERLSRGYVRA ISQIVGPTKD IPAPDVYTNS DATA SEQUENCE QIMAWMMDEY SRLREFDSPG FITGKPLVLG GSQGRETATA QGVTICIEEA DATA SEQUENCE VKKKGIKLQN ARIIIQGFGN AGSFLAKFMH DAGAKVIGIS DANGGLYNPD DATA SEQUENCE GLDIPYLLXX XXXXXXXXXX XXXXXTNEEL LEKDCDILVP AAISNQITAK DATA SEQUENCE NAHNIQASIV VERANGPTTI DATKILNERG VLLVPDILAS AGGVTVSYFE DATA SEQUENCE WVQNNQGYYW SEEEVAEKLR SVMVSSFETI YQTAATHKVD MRLAAYMTGI DATA SEQUENCE RKSAEASRFR GWV 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.606 176.600 0.010 0.000 0.988 12 K CA 0.000 56.294 56.287 0.012 0.000 0.838 12 K CB 0.000 32.506 32.500 0.010 0.000 1.064 13 E N 1.709 121.911 120.200 0.003 0.000 2.031 13 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 13 E C 1.801 178.398 176.600 -0.005 0.000 0.994 13 E CA 2.128 58.526 56.400 -0.003 0.000 0.800 13 E CB -0.226 29.469 29.700 -0.008 0.000 0.752 13 E HN 0.412 nan 8.360 nan 0.000 0.447 14 A N 0.985 123.800 122.820 -0.008 0.000 1.892 14 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 14 A C 2.282 179.878 177.584 0.020 0.000 1.188 14 A CA 1.589 53.619 52.037 -0.013 0.000 0.631 14 A CB -0.951 18.032 19.000 -0.029 0.000 0.822 14 A HN 0.382 nan 8.150 nan 0.000 0.447 15 L N -0.216 121.027 121.223 0.033 0.000 2.127 15 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 15 L C 2.172 179.099 176.870 0.096 0.000 1.089 15 L CA 1.951 56.842 54.840 0.084 0.000 0.757 15 L CB -0.599 41.497 42.059 0.062 0.000 0.899 15 L HN 0.561 nan 8.230 nan 0.000 0.434 16 N N -0.433 118.294 118.700 0.045 0.000 2.171 16 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 16 N C 1.788 177.307 175.510 0.016 0.000 1.021 16 N CA 0.866 53.930 53.050 0.024 0.000 0.854 16 N CB 0.048 38.538 38.487 0.005 0.000 0.994 16 N HN 0.173 nan 8.380 nan 0.000 0.426 17 L N 1.119 122.348 121.223 0.010 0.000 2.021 17 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 17 L C 1.910 178.812 176.870 0.053 0.000 1.074 17 L CA 1.652 56.485 54.840 -0.011 0.000 0.760 17 L CB -0.982 41.050 42.059 -0.046 0.000 0.889 17 L HN 0.135 nan 8.230 nan 0.000 0.433 18 F N -1.126 118.787 119.950 -0.061 0.000 2.128 18 F HA -0.163 4.364 4.527 -0.000 0.000 0.295 18 F C 2.148 177.939 175.800 -0.015 0.000 1.100 18 F CA 1.297 59.270 58.000 -0.045 0.000 1.260 18 F CB 0.014 38.984 39.000 -0.049 0.000 1.009 18 F HN 0.020 nan 8.300 nan 0.000 0.476 19 L N -0.495 120.657 121.223 -0.118 0.000 2.017 19 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 19 L C 2.767 179.561 176.870 -0.126 0.000 1.073 19 L CA 1.633 56.374 54.840 -0.165 0.000 0.745 19 L CB -1.176 40.852 42.059 -0.050 0.000 0.894 19 L HN 0.265 nan 8.230 nan 0.000 0.432 20 S N -0.593 115.067 115.700 -0.068 0.000 2.374 20 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 20 S C 1.949 176.521 174.600 -0.046 0.000 1.037 20 S CA 2.224 60.398 58.200 -0.043 0.000 1.024 20 S CB -0.267 62.916 63.200 -0.028 0.000 0.861 20 S HN 0.436 nan 8.310 nan 0.000 0.456 21 T N 1.752 116.270 114.554 -0.059 0.000 2.821 21 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 21 T C 1.966 176.612 174.700 -0.089 0.000 1.046 21 T CA 1.406 63.494 62.100 -0.020 0.000 1.139 21 T CB -0.311 68.590 68.868 0.055 0.000 0.871 21 T HN 0.544 nan 8.240 nan 0.000 0.454 22 Q N 0.338 120.026 119.800 -0.186 0.000 2.119 22 Q HA -0.076 4.263 4.340 -0.000 0.000 0.201 22 Q C 2.557 178.570 176.000 0.023 0.000 0.972 22 Q CA 1.425 57.171 55.803 -0.096 0.000 0.847 22 Q CB -0.255 28.376 28.738 -0.179 0.000 0.903 22 Q HN 0.437 nan 8.270 nan 0.000 0.433 23 T N 1.116 115.644 114.554 -0.045 0.000 2.788 23 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 23 T C 1.818 176.489 174.700 -0.047 0.000 1.044 23 T CA 0.849 62.913 62.100 -0.060 0.000 1.139 23 T CB -0.127 68.713 68.868 -0.048 0.000 0.867 23 T HN 0.198 nan 8.240 nan 0.000 0.454 24 I N 0.276 120.821 120.570 -0.041 0.000 2.226 24 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 24 I C 2.068 178.150 176.117 -0.057 0.000 1.100 24 I CA 1.065 62.329 61.300 -0.059 0.000 1.374 24 I CB -0.291 37.581 38.000 -0.213 0.000 1.057 24 I HN 0.159 nan 8.210 nan 0.000 0.413 25 I N 0.741 121.289 120.570 -0.036 0.000 2.179 25 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 25 I C 2.485 178.650 176.117 0.080 0.000 1.088 25 I CA 1.570 62.890 61.300 0.033 0.000 1.357 25 I CB -0.600 37.450 38.000 0.084 0.000 1.051 25 I HN 0.107 nan 8.210 nan 0.000 0.409 26 K N 0.161 120.569 120.400 0.013 0.000 2.103 26 K HA -0.278 4.042 4.320 -0.000 0.000 0.207 26 K C 2.145 178.669 176.600 -0.128 0.000 1.048 26 K CA 1.774 57.902 56.287 -0.264 0.000 0.930 26 K CB 0.006 32.083 32.500 -0.705 0.000 0.716 26 K HN 0.165 nan 8.250 nan 0.000 0.444 27 E N 0.425 120.581 120.200 -0.074 0.000 2.051 27 E HA -0.036 4.313 4.350 -0.000 0.000 0.189 27 E C 1.660 178.259 176.600 -0.001 0.000 0.979 27 E CA 1.450 57.829 56.400 -0.035 0.000 0.803 27 E CB -0.284 29.409 29.700 -0.012 0.000 0.761 27 E HN 0.338 nan 8.360 nan 0.000 0.451 28 A N 0.844 123.676 122.820 0.020 0.000 1.908 28 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 28 A C 2.374 179.979 177.584 0.035 0.000 1.181 28 A CA 1.576 53.627 52.037 0.023 0.000 0.627 28 A CB -0.856 18.168 19.000 0.040 0.000 0.818 28 A HN 0.357 nan 8.150 nan 0.000 0.445 29 L N -1.422 119.835 121.223 0.057 0.000 2.046 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 29 L C 2.888 179.857 176.870 0.165 0.000 1.077 29 L CA 1.449 56.364 54.840 0.126 0.000 0.747 29 L CB -0.460 41.662 42.059 0.104 0.000 0.896 29 L HN 0.409 nan 8.230 nan 0.000 0.432 30 R N 0.332 120.873 120.500 0.070 0.000 2.070 30 R HA -0.206 4.133 4.340 -0.000 0.000 0.233 30 R C 2.299 178.617 176.300 0.030 0.000 1.137 30 R CA 1.518 57.642 56.100 0.041 0.000 0.945 30 R CB -0.075 30.221 30.300 -0.007 0.000 0.845 30 R HN 0.020 nan 8.270 nan 0.000 0.430 31 K N 0.409 120.815 120.400 0.011 0.000 2.209 31 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 31 K C 1.659 178.242 176.600 -0.028 0.000 1.048 31 K CA 0.778 57.060 56.287 -0.009 0.000 0.940 31 K CB -0.214 32.256 32.500 -0.051 0.000 0.729 31 K HN 0.056 nan 8.250 nan 0.000 0.451 32 L N -0.936 120.285 121.223 -0.002 0.000 2.395 32 L HA 0.149 4.489 4.340 -0.000 0.000 0.218 32 L C 1.277 178.101 176.870 -0.077 0.000 1.130 32 L CA 1.658 56.504 54.840 0.011 0.000 0.826 32 L CB -0.443 41.737 42.059 0.203 0.000 0.941 32 L HN 0.492 nan 8.230 nan 0.000 0.451 33 G N -2.733 106.032 108.800 -0.058 0.000 2.163 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.213 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.213 33 G C 0.020 174.793 174.900 -0.212 0.000 0.991 33 G CA -0.298 44.717 45.100 -0.142 0.000 0.653 33 G HN 0.235 nan 8.290 nan 0.000 0.518 34 Y N 1.985 122.284 120.300 -0.001 0.000 2.309 34 Y HA 0.498 5.048 4.550 -0.000 0.000 0.327 34 Y C -0.728 175.178 175.900 0.011 0.000 1.172 34 Y CA -1.555 56.547 58.100 0.004 0.000 1.280 34 Y CB 0.688 39.156 38.460 0.013 0.000 1.234 34 Y HN 0.068 nan 8.280 nan 0.000 0.512 35 P HA 0.064 nan 4.420 nan 0.000 0.275 35 P C 0.742 178.120 177.300 0.130 0.000 1.270 35 P CA -0.071 63.093 63.100 0.106 0.000 0.791 35 P CB 0.687 32.434 31.700 0.079 0.000 1.089 36 G N 0.444 109.304 108.800 0.100 0.000 2.432 36 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.219 36 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.219 36 G C 0.998 175.991 174.900 0.154 0.000 1.135 36 G CA 0.975 46.149 45.100 0.122 0.000 0.767 36 G HN 0.633 nan 8.290 nan 0.000 0.550 37 D N 0.600 121.069 120.400 0.114 0.000 2.178 37 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 37 D C 2.141 178.492 176.300 0.085 0.000 0.980 37 D CA 0.997 55.053 54.000 0.093 0.000 0.842 37 D CB -0.554 40.290 40.800 0.074 0.000 0.948 37 D HN 0.279 nan 8.370 nan 0.000 0.472 38 M N -0.340 119.317 119.600 0.094 0.000 2.108 38 M HA -0.120 4.359 4.480 -0.000 0.000 0.261 38 M C 2.076 178.403 176.300 0.046 0.000 1.066 38 M CA 1.253 56.571 55.300 0.029 0.000 1.107 38 M CB -0.861 31.702 32.600 -0.062 0.000 1.356 38 M HN 0.190 nan 8.290 nan 0.000 0.406 39 Y N 0.640 120.935 120.300 -0.008 0.000 2.181 39 Y HA -0.237 4.312 4.550 -0.000 0.000 0.288 39 Y C 1.932 177.837 175.900 0.008 0.000 1.146 39 Y CA 1.955 60.051 58.100 -0.006 0.000 1.164 39 Y CB -0.148 38.310 38.460 -0.003 0.000 0.982 39 Y HN 0.265 nan 8.280 nan 0.000 0.515 40 E N 0.592 120.739 120.200 -0.088 0.000 2.160 40 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 40 E C 2.282 178.791 176.600 -0.153 0.000 0.991 40 E CA 1.151 57.453 56.400 -0.164 0.000 0.810 40 E CB -0.568 29.126 29.700 -0.010 0.000 0.742 40 E HN 0.570 nan 8.360 nan 0.000 0.466 41 L N -0.132 121.041 121.223 -0.082 0.000 2.044 41 L HA -0.094 4.245 4.340 -0.000 0.000 0.205 41 L C 2.020 178.857 176.870 -0.055 0.000 1.075 41 L CA 1.022 55.838 54.840 -0.040 0.000 0.747 41 L CB -0.070 42.002 42.059 0.022 0.000 0.903 41 L HN 0.139 nan 8.230 nan 0.000 0.435 42 M N 0.034 119.590 119.600 -0.073 0.000 2.447 42 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 42 M C 1.990 178.321 176.300 0.052 0.000 1.095 42 M CA 1.011 56.329 55.300 0.030 0.000 1.125 42 M CB -0.718 31.911 32.600 0.048 0.000 1.389 42 M HN 0.309 nan 8.290 nan 0.000 0.459 43 K N 0.423 120.669 120.400 -0.257 0.000 2.365 43 K HA 0.007 4.327 4.320 -0.000 0.000 0.199 43 K C 0.379 176.946 176.600 -0.054 0.000 1.045 43 K CA 0.854 56.933 56.287 -0.346 0.000 0.962 43 K CB 0.385 32.391 32.500 -0.823 0.000 0.759 43 K HN 0.105 nan 8.250 nan 0.000 0.469 44 E N 0.934 121.177 120.200 0.072 0.000 2.356 44 E HA 0.349 4.698 4.350 -0.000 0.000 0.275 44 E C -2.848 173.869 176.600 0.196 0.000 0.904 44 E CA -2.768 53.754 56.400 0.204 0.000 0.757 44 E CB 2.099 31.874 29.700 0.125 0.000 1.232 44 E HN -0.119 nan 8.360 nan 0.000 0.442 45 P HA 0.066 nan 4.420 nan 0.000 0.275 45 P C 0.012 177.345 177.300 0.054 0.000 1.228 45 P CA 0.028 63.233 63.100 0.175 0.000 0.786 45 P CB 1.011 32.784 31.700 0.122 0.000 0.927 46 Q N 0.972 120.771 119.800 -0.001 0.000 2.077 46 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 46 Q C 0.317 176.294 176.000 -0.037 0.000 0.989 46 Q CA 1.678 57.447 55.803 -0.057 0.000 0.853 46 Q CB 0.073 28.759 28.738 -0.086 0.000 0.907 46 Q HN 0.449 nan 8.270 nan 0.000 0.418 47 R N -0.774 119.722 120.500 -0.006 0.000 2.621 47 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 47 R C -1.178 175.134 176.300 0.020 0.000 0.998 47 R CA -0.527 55.574 56.100 0.001 0.000 0.895 47 R CB 1.709 32.010 30.300 0.001 0.000 1.195 47 R HN 0.001 nan 8.270 nan 0.000 0.450 48 M N 3.676 123.287 119.600 0.018 0.000 2.204 48 M HA 0.402 4.882 4.480 -0.000 0.000 0.293 48 M C -1.692 174.637 176.300 0.048 0.000 0.994 48 M CA -0.689 54.630 55.300 0.032 0.000 0.925 48 M CB 1.830 34.434 32.600 0.007 0.000 1.577 48 M HN 0.552 nan 8.290 nan 0.000 0.439 49 L N 3.803 125.071 121.223 0.074 0.000 2.333 49 L HA 0.642 4.982 4.340 -0.000 0.000 0.280 49 L C -0.393 176.548 176.870 0.119 0.000 1.004 49 L CA -0.150 54.731 54.840 0.067 0.000 0.820 49 L CB 2.007 44.085 42.059 0.032 0.000 1.247 49 L HN 0.823 nan 8.230 nan 0.000 0.416 50 T N 3.468 118.079 114.554 0.095 0.000 2.824 50 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 50 T C -0.605 174.082 174.700 -0.022 0.000 0.993 50 T CA -0.551 61.588 62.100 0.065 0.000 0.967 50 T CB 1.454 70.423 68.868 0.169 0.000 0.960 50 T HN 0.402 nan 8.240 nan 0.000 0.441 51 V N 2.041 121.908 119.914 -0.079 0.000 2.864 51 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 51 V C -0.490 175.568 176.094 -0.060 0.000 1.073 51 V CA -1.364 60.905 62.300 -0.052 0.000 0.956 51 V CB 1.907 33.706 31.823 -0.039 0.000 1.023 51 V HN 0.925 nan 8.190 nan 0.000 0.435 52 R N 2.614 123.097 120.500 -0.028 0.000 2.393 52 R HA 0.673 5.013 4.340 -0.000 0.000 0.315 52 R C -1.391 174.920 176.300 0.018 0.000 0.952 52 R CA -0.477 55.615 56.100 -0.014 0.000 0.842 52 R CB 2.046 32.334 30.300 -0.021 0.000 1.163 52 R HN 0.796 nan 8.270 nan 0.000 0.450 53 I N 5.069 125.675 120.570 0.061 0.000 2.390 53 I HA 0.261 4.431 4.170 -0.000 0.000 0.283 53 I C -2.136 174.059 176.117 0.129 0.000 1.016 53 I CA -2.190 59.164 61.300 0.090 0.000 1.151 53 I CB 2.115 40.182 38.000 0.112 0.000 1.293 53 I HN 0.196 nan 8.210 nan 0.000 0.458 54 P HA 0.231 nan 4.420 nan 0.000 0.282 54 P C -0.738 176.620 177.300 0.097 0.000 1.262 54 P CA -0.220 62.925 63.100 0.074 0.000 0.773 54 P CB 1.708 33.425 31.700 0.029 0.000 0.879 55 V N 3.950 123.951 119.914 0.145 0.000 2.588 55 V HA 0.264 4.384 4.120 -0.000 0.000 0.304 55 V C 0.287 176.435 176.094 0.091 0.000 1.042 55 V CA -0.953 61.423 62.300 0.127 0.000 0.877 55 V CB 2.046 33.980 31.823 0.184 0.000 0.996 55 V HN 0.353 nan 8.190 nan 0.000 0.425 56 K N 5.694 126.119 120.400 0.041 0.000 2.336 56 K HA 0.302 4.622 4.320 -0.000 0.000 0.290 56 K C -0.101 176.516 176.600 0.028 0.000 1.067 56 K CA 0.063 56.364 56.287 0.022 0.000 0.962 56 K CB 0.029 32.530 32.500 0.001 0.000 1.008 56 K HN 0.463 nan 8.250 nan 0.000 0.467 57 M N 3.003 122.625 119.600 0.037 0.000 2.241 57 M HA 0.070 4.550 4.480 -0.000 0.000 0.335 57 M C 0.793 177.100 176.300 0.012 0.000 1.122 57 M CA -0.055 55.266 55.300 0.036 0.000 1.164 57 M CB 0.615 33.240 32.600 0.043 0.000 1.459 57 M HN 0.522 nan 8.290 nan 0.000 0.461 58 D N 1.636 122.041 120.400 0.008 0.000 2.158 58 D HA -0.174 4.465 4.640 -0.000 0.000 0.197 58 D C 1.240 177.536 176.300 -0.006 0.000 0.995 58 D CA 1.530 55.528 54.000 -0.004 0.000 0.846 58 D CB -0.246 40.550 40.800 -0.007 0.000 0.941 58 D HN 0.659 nan 8.370 nan 0.000 0.456 59 N N -0.227 118.471 118.700 -0.004 0.000 2.575 59 N HA -0.012 4.728 4.740 -0.000 0.000 0.192 59 N C 1.383 176.888 175.510 -0.008 0.000 1.200 59 N CA 1.213 54.258 53.050 -0.008 0.000 0.897 59 N CB 0.025 38.507 38.487 -0.009 0.000 0.990 59 N HN 0.230 nan 8.380 nan 0.000 0.449 60 G N -0.639 108.157 108.800 -0.007 0.000 2.268 60 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.240 60 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.240 60 G C 0.291 175.186 174.900 -0.008 0.000 1.010 60 G CA 0.455 45.550 45.100 -0.008 0.000 0.618 60 G HN 0.906 nan 8.290 nan 0.000 0.516 61 S N -0.502 115.193 115.700 -0.009 0.000 2.580 61 S HA 0.524 4.993 4.470 -0.000 0.000 0.261 61 S C 0.175 174.770 174.600 -0.007 0.000 1.366 61 S CA 0.250 58.442 58.200 -0.013 0.000 0.996 61 S CB 2.049 65.237 63.200 -0.020 0.000 0.902 61 S HN 1.185 nan 8.310 nan 0.000 0.566 62 V N 1.587 121.492 119.914 -0.016 0.000 2.448 62 V HA 0.538 4.657 4.120 -0.000 0.000 0.295 62 V C -0.028 176.042 176.094 -0.040 0.000 1.025 62 V CA -0.681 61.612 62.300 -0.011 0.000 0.859 62 V CB 1.524 33.340 31.823 -0.011 0.000 0.988 62 V HN 0.943 nan 8.190 nan 0.000 0.431 63 K N 3.540 123.916 120.400 -0.040 0.000 2.292 63 K HA 0.712 5.032 4.320 -0.000 0.000 0.257 63 K C -1.369 175.128 176.600 -0.171 0.000 0.940 63 K CA -0.566 55.618 56.287 -0.173 0.000 0.811 63 K CB 2.054 34.394 32.500 -0.266 0.000 1.120 63 K HN 0.471 nan 8.250 nan 0.000 0.428 64 V N 5.709 125.481 119.914 -0.236 0.000 2.333 64 V HA 0.327 4.447 4.120 -0.000 0.000 0.274 64 V C -0.513 175.430 176.094 -0.253 0.000 1.028 64 V CA -0.641 61.579 62.300 -0.134 0.000 0.851 64 V CB -0.011 31.764 31.823 -0.081 0.000 1.000 64 V HN 0.577 nan 8.190 nan 0.000 0.456 65 F N 1.907 121.815 119.950 -0.069 0.000 2.371 65 F HA 0.469 4.996 4.527 -0.001 0.000 0.329 65 F C 1.108 176.843 175.800 -0.107 0.000 1.107 65 F CA -0.357 57.588 58.000 -0.092 0.000 1.137 65 F CB 1.044 39.972 39.000 -0.121 0.000 1.214 65 F HN 0.302 nan 8.300 nan 0.000 0.536 66 T N 1.559 116.134 114.554 0.036 0.000 2.767 66 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 66 T C 0.277 174.845 174.700 -0.220 0.000 0.963 66 T CA -0.626 61.396 62.100 -0.129 0.000 1.019 66 T CB 1.014 69.770 68.868 -0.186 0.000 0.923 66 T HN 0.837 nan 8.240 nan 0.000 0.468 67 G N 1.593 110.232 108.800 -0.268 0.000 2.600 67 G HA2 0.713 4.673 3.960 -0.000 0.000 0.303 67 G HA3 0.713 4.673 3.960 -0.000 0.000 0.303 67 G C -1.988 172.693 174.900 -0.366 0.000 1.253 67 G CA -0.642 44.357 45.100 -0.169 0.000 0.974 67 G HN 0.562 nan 8.290 nan 0.000 0.483 68 Y N -0.971 119.493 120.300 0.274 0.000 2.534 68 Y HA 0.777 5.327 4.550 -0.000 0.000 0.345 68 Y C 0.061 176.101 175.900 0.233 0.000 1.031 68 Y CA -1.091 57.116 58.100 0.178 0.000 1.022 68 Y CB 2.972 41.491 38.460 0.100 0.000 1.292 68 Y HN 0.610 nan 8.280 nan 0.000 0.459 69 R N 1.021 121.696 120.500 0.292 0.000 2.518 69 R HA 0.545 4.885 4.340 -0.000 0.000 0.287 69 R C -1.652 174.724 176.300 0.126 0.000 1.135 69 R CA -0.318 55.903 56.100 0.201 0.000 0.967 69 R CB 1.720 32.094 30.300 0.124 0.000 1.212 69 R HN 0.598 nan 8.270 nan 0.000 0.422 70 S N 3.145 118.904 115.700 0.098 0.000 2.442 70 S HA 0.418 4.887 4.470 -0.000 0.000 0.297 70 S C -1.078 173.564 174.600 0.069 0.000 1.131 70 S CA -0.518 57.718 58.200 0.061 0.000 1.092 70 S CB 0.693 63.907 63.200 0.024 0.000 0.998 70 S HN 0.592 nan 8.310 nan 0.000 0.478 71 Q N 3.807 123.648 119.800 0.069 0.000 2.363 71 Q HA 0.263 4.602 4.340 -0.000 0.000 0.265 71 Q C 0.608 176.667 176.000 0.098 0.000 1.032 71 Q CA -0.665 55.181 55.803 0.070 0.000 0.746 71 Q CB 1.366 30.130 28.738 0.043 0.000 1.237 71 Q HN 0.881 nan 8.270 nan 0.000 0.475 72 H N 3.038 122.124 119.070 0.026 0.000 2.284 72 H HA 0.069 4.625 4.556 -0.001 0.000 0.304 72 H C -0.154 175.205 175.328 0.051 0.000 1.069 72 H CA 0.969 57.038 56.048 0.036 0.000 1.327 72 H CB 0.827 30.612 29.762 0.040 0.000 1.387 72 H HN 0.516 nan 8.280 nan 0.000 0.498 73 N N 0.388 118.950 118.700 -0.231 0.000 2.493 73 N HA -0.024 4.716 4.740 -0.000 0.000 0.279 73 N C -1.607 173.910 175.510 0.011 0.000 1.082 73 N CA -0.122 52.819 53.050 -0.182 0.000 0.963 73 N CB 1.845 40.075 38.487 -0.428 0.000 1.627 73 N HN 0.420 nan 8.380 nan 0.000 0.499 74 D N 2.179 122.659 120.400 0.133 0.000 2.501 74 D HA 0.224 4.864 4.640 -0.000 0.000 0.224 74 D C 1.245 177.654 176.300 0.182 0.000 1.202 74 D CA -0.214 53.874 54.000 0.146 0.000 0.829 74 D CB 0.166 41.051 40.800 0.141 0.000 1.023 74 D HN 0.434 nan 8.370 nan 0.000 0.499 75 A N 0.403 123.302 122.820 0.131 0.000 1.927 75 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 75 A C 2.095 179.610 177.584 -0.114 0.000 1.185 75 A CA 1.784 53.700 52.037 -0.201 0.000 0.639 75 A CB -0.661 18.011 19.000 -0.546 0.000 0.820 75 A HN 0.226 nan 8.150 nan 0.000 0.451 76 V N -1.971 117.916 119.914 -0.046 0.000 3.052 76 V HA 0.407 4.527 4.120 -0.000 0.000 0.254 76 V C 1.143 177.248 176.094 0.018 0.000 1.100 76 V CA 1.084 63.367 62.300 -0.028 0.000 1.112 76 V CB -0.244 31.561 31.823 -0.029 0.000 0.738 76 V HN 0.961 nan 8.190 nan 0.000 0.469 77 G N -0.319 108.516 108.800 0.059 0.000 2.313 77 G HA2 0.286 4.245 3.960 -0.000 0.000 0.296 77 G HA3 0.286 4.245 3.960 -0.000 0.000 0.296 77 G C -3.310 171.659 174.900 0.116 0.000 1.356 77 G CA -0.611 44.552 45.100 0.105 0.000 0.833 77 G HN -0.118 nan 8.290 nan 0.000 0.552 78 P HA 0.264 nan 4.420 nan 0.000 0.270 78 P C 0.509 177.784 177.300 -0.042 0.000 1.227 78 P CA 0.321 63.457 63.100 0.059 0.000 0.788 78 P CB 0.344 32.076 31.700 0.054 0.000 0.926 79 T N -1.874 112.627 114.554 -0.088 0.000 2.918 79 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 79 T C -0.273 174.229 174.700 -0.331 0.000 1.001 79 T CA -0.582 61.438 62.100 -0.133 0.000 1.041 79 T CB 1.054 69.899 68.868 -0.037 0.000 1.028 79 T HN 0.339 nan 8.240 nan 0.000 0.511 80 K N -0.222 119.965 120.400 -0.354 0.000 2.535 80 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 80 K C -0.566 175.882 176.600 -0.253 0.000 0.942 80 K CA 0.078 56.062 56.287 -0.506 0.000 0.798 80 K CB 1.591 33.525 32.500 -0.943 0.000 1.267 80 K HN 1.320 nan 8.250 nan 0.000 0.434 81 G N 0.885 109.564 108.800 -0.203 0.000 2.340 81 G HA2 0.411 4.370 3.960 -0.000 0.000 0.300 81 G HA3 0.411 4.370 3.960 -0.000 0.000 0.300 81 G C -0.729 174.118 174.900 -0.088 0.000 1.488 81 G CA -0.363 44.670 45.100 -0.112 0.000 0.878 81 G HN 0.736 nan 8.290 nan 0.000 0.618 82 G N -1.627 107.132 108.800 -0.068 0.000 2.580 82 G HA2 0.641 4.600 3.960 -0.000 0.000 0.278 82 G HA3 0.641 4.600 3.960 -0.000 0.000 0.278 82 G C -0.419 174.457 174.900 -0.040 0.000 1.212 82 G CA -0.158 44.896 45.100 -0.077 0.000 0.939 82 G HN 1.316 nan 8.290 nan 0.000 0.513 83 V N 0.280 120.154 119.914 -0.067 0.000 2.495 83 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 83 V C 0.050 176.097 176.094 -0.079 0.000 1.031 83 V CA -0.842 61.433 62.300 -0.042 0.000 0.871 83 V CB 1.548 33.325 31.823 -0.075 0.000 0.988 83 V HN 0.707 nan 8.190 nan 0.000 0.432 84 R N 3.496 124.016 120.500 0.034 0.000 2.407 84 R HA 0.607 4.946 4.340 -0.000 0.000 0.303 84 R C -1.060 175.470 176.300 0.384 0.000 0.981 84 R CA -0.191 55.968 56.100 0.097 0.000 0.905 84 R CB 1.484 31.830 30.300 0.078 0.000 1.099 84 R HN 0.657 nan 8.270 nan 0.000 0.459 85 F N 3.607 123.591 119.950 0.057 0.000 2.347 85 F HA 0.331 4.858 4.527 -0.000 0.000 0.366 85 F C 0.310 176.281 175.800 0.284 0.000 1.107 85 F CA -0.610 57.453 58.000 0.104 0.000 1.058 85 F CB 1.016 40.059 39.000 0.071 0.000 1.236 85 F HN 0.357 nan 8.300 nan 0.000 0.456 86 H N 4.802 124.029 119.070 0.263 0.000 3.079 86 H HA 0.187 4.742 4.556 -0.001 0.000 0.356 86 H C -2.500 172.922 175.328 0.158 0.000 1.221 86 H CA -1.580 54.615 56.048 0.246 0.000 1.185 86 H CB 3.095 32.969 29.762 0.187 0.000 1.882 86 H HN 0.148 nan 8.280 nan 0.000 0.543 87 P HA -0.072 nan 4.420 nan 0.000 0.219 87 P C 0.513 177.911 177.300 0.164 0.000 1.146 87 P CA 1.243 64.354 63.100 0.017 0.000 0.808 87 P CB 0.337 31.982 31.700 -0.092 0.000 0.779 88 E N -1.102 119.340 120.200 0.404 0.000 2.479 88 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 88 E C 0.157 176.869 176.600 0.186 0.000 1.049 88 E CA -0.201 56.370 56.400 0.285 0.000 0.870 88 E CB 0.147 30.018 29.700 0.285 0.000 0.944 88 E HN 0.027 nan 8.360 nan 0.000 0.492 89 V N 3.126 123.172 119.914 0.221 0.000 2.694 89 V HA -0.095 4.025 4.120 -0.000 0.000 0.306 89 V C 0.164 176.335 176.094 0.129 0.000 1.054 89 V CA 0.678 63.073 62.300 0.159 0.000 1.161 89 V CB 0.069 32.024 31.823 0.220 0.000 0.916 89 V HN 0.448 nan 8.190 nan 0.000 0.490 90 N N 1.684 120.388 118.700 0.007 0.000 2.732 90 N HA 0.301 5.041 4.740 -0.000 0.000 0.259 90 N C 0.450 175.699 175.510 -0.434 0.000 1.402 90 N CA -0.648 52.336 53.050 -0.111 0.000 0.829 90 N CB 1.345 39.795 38.487 -0.062 0.000 1.495 90 N HN 0.432 nan 8.380 nan 0.000 0.511 91 E N -0.499 119.310 120.200 -0.651 0.000 2.031 91 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 91 E C 0.669 176.961 176.600 -0.514 0.000 0.994 91 E CA 1.416 57.315 56.400 -0.835 0.000 0.800 91 E CB 0.049 29.384 29.700 -0.608 0.000 0.752 91 E HN 0.591 nan 8.360 nan 0.000 0.447 92 E N 0.565 120.528 120.200 -0.395 0.000 2.204 92 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 92 E C 1.887 178.284 176.600 -0.338 0.000 0.989 92 E CA 0.905 57.035 56.400 -0.449 0.000 0.824 92 E CB -0.078 29.457 29.700 -0.274 0.000 0.756 92 E HN 0.299 nan 8.360 nan 0.000 0.477 93 K N 0.347 120.609 120.400 -0.229 0.000 2.167 93 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 93 K C 2.199 178.708 176.600 -0.152 0.000 1.052 93 K CA 0.539 56.736 56.287 -0.150 0.000 0.956 93 K CB 0.127 32.556 32.500 -0.117 0.000 0.735 93 K HN -0.074 nan 8.250 nan 0.000 0.451 94 V N 2.090 121.882 119.914 -0.204 0.000 2.323 94 V HA -0.228 3.891 4.120 -0.000 0.000 0.244 94 V C 2.061 178.076 176.094 -0.132 0.000 1.041 94 V CA 1.594 63.809 62.300 -0.141 0.000 1.025 94 V CB -0.324 31.410 31.823 -0.148 0.000 0.656 94 V HN 0.270 nan 8.190 nan 0.000 0.451 95 K N 0.488 120.743 120.400 -0.241 0.000 2.001 95 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 95 K C 2.321 178.876 176.600 -0.075 0.000 1.050 95 K CA 1.821 57.964 56.287 -0.241 0.000 0.934 95 K CB -0.619 31.512 32.500 -0.614 0.000 0.718 95 K HN 0.464 nan 8.250 nan 0.000 0.443 96 A N 1.600 124.406 122.820 -0.023 0.000 1.908 96 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 96 A C 2.232 179.874 177.584 0.097 0.000 1.181 96 A CA 1.414 53.582 52.037 0.218 0.000 0.627 96 A CB -0.717 18.409 19.000 0.209 0.000 0.818 96 A HN 0.199 nan 8.150 nan 0.000 0.445 97 L N 0.457 121.691 121.223 0.019 0.000 2.141 97 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 97 L C 2.994 179.908 176.870 0.073 0.000 1.094 97 L CA 1.408 56.271 54.840 0.038 0.000 0.763 97 L CB -0.415 41.634 42.059 -0.018 0.000 0.908 97 L HN 0.641 nan 8.230 nan 0.000 0.437 98 S N 0.068 115.788 115.700 0.033 0.000 2.383 98 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 98 S C 1.900 176.492 174.600 -0.014 0.000 1.026 98 S CA 0.894 59.115 58.200 0.035 0.000 0.981 98 S CB -0.565 62.666 63.200 0.051 0.000 0.818 98 S HN 0.368 nan 8.310 nan 0.000 0.472 99 I N -0.565 119.931 120.570 -0.124 0.000 2.202 99 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 99 I C 2.449 178.507 176.117 -0.098 0.000 1.091 99 I CA 1.336 62.426 61.300 -0.349 0.000 1.368 99 I CB -0.472 37.329 38.000 -0.330 0.000 1.058 99 I HN 0.313 nan 8.210 nan 0.000 0.410 100 W N 0.563 121.775 121.300 -0.146 0.000 2.325 100 W HA -0.273 4.387 4.660 -0.001 0.000 0.299 100 W C 2.590 179.073 176.519 -0.061 0.000 1.215 100 W CA 1.568 58.851 57.345 -0.103 0.000 1.244 100 W CB -0.383 29.028 29.460 -0.082 0.000 1.140 100 W HN 0.138 nan 8.180 nan 0.000 0.523 101 M N -0.422 119.243 119.600 0.109 0.000 2.175 101 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 101 M C 2.003 178.312 176.300 0.014 0.000 1.063 101 M CA 1.966 57.298 55.300 0.053 0.000 1.119 101 M CB -1.012 31.615 32.600 0.044 0.000 1.377 101 M HN -0.219 nan 8.290 nan 0.000 0.415 102 T N 0.915 115.488 114.554 0.032 0.000 2.665 102 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 102 T C 1.743 176.428 174.700 -0.025 0.000 1.035 102 T CA 1.919 64.058 62.100 0.063 0.000 1.151 102 T CB -0.496 68.513 68.868 0.234 0.000 0.862 102 T HN 0.401 nan 8.240 nan 0.000 0.438 103 L N 0.340 121.492 121.223 -0.118 0.000 2.046 103 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 103 L C 2.670 179.449 176.870 -0.151 0.000 1.077 103 L CA 1.381 56.111 54.840 -0.184 0.000 0.747 103 L CB -0.536 41.291 42.059 -0.386 0.000 0.896 103 L HN 0.215 nan 8.230 nan 0.000 0.432 104 K N -0.494 119.821 120.400 -0.142 0.000 2.103 104 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 104 K C 2.221 178.787 176.600 -0.055 0.000 1.048 104 K CA 1.564 57.801 56.287 -0.084 0.000 0.930 104 K CB -0.352 32.130 32.500 -0.030 0.000 0.716 104 K HN 0.375 nan 8.250 nan 0.000 0.444 105 C N 0.109 119.386 119.300 -0.039 0.000 2.453 105 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 105 C C 2.809 177.759 174.990 -0.066 0.000 1.262 105 C CA 1.011 60.008 59.018 -0.035 0.000 1.718 105 C CB -1.244 26.506 27.740 0.016 0.000 2.031 105 C HN 0.687 nan 8.230 nan 0.000 0.480 106 G N 0.347 109.115 108.800 -0.053 0.000 2.442 106 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 106 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 106 G C 1.478 176.347 174.900 -0.052 0.000 1.141 106 G CA 0.792 45.861 45.100 -0.051 0.000 0.763 106 G HN 0.534 nan 8.290 nan 0.000 0.554 107 I N 1.196 121.732 120.570 -0.057 0.000 2.315 107 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 107 I C 2.929 179.026 176.117 -0.034 0.000 1.117 107 I CA 1.076 62.348 61.300 -0.046 0.000 1.404 107 I CB 0.052 38.017 38.000 -0.058 0.000 1.071 107 I HN 0.226 nan 8.210 nan 0.000 0.419 108 A N -0.143 122.647 122.820 -0.050 0.000 2.251 108 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 108 A C 1.019 178.555 177.584 -0.079 0.000 1.187 108 A CA 0.241 52.246 52.037 -0.053 0.000 0.823 108 A CB -0.459 18.498 19.000 -0.072 0.000 0.846 108 A HN 0.543 nan 8.150 nan 0.000 0.486 109 N N -0.810 117.841 118.700 -0.083 0.000 2.727 109 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 109 N C -0.602 174.788 175.510 -0.201 0.000 1.048 109 N CA 0.583 53.576 53.050 -0.094 0.000 0.714 109 N CB -1.899 36.565 38.487 -0.038 0.000 0.959 109 N HN 0.515 nan 8.380 nan 0.000 0.544 110 L N 0.419 121.461 121.223 -0.302 0.000 2.350 110 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 110 L C -1.182 175.382 176.870 -0.511 0.000 1.099 110 L CA -1.578 52.882 54.840 -0.634 0.000 0.808 110 L CB 0.776 42.469 42.059 -0.611 0.000 1.149 110 L HN 0.086 nan 8.230 nan 0.000 0.442 111 P HA 0.113 nan 4.420 nan 0.000 0.225 111 P C -1.366 175.783 177.300 -0.252 0.000 1.768 111 P CA 0.199 63.105 63.100 -0.323 0.000 0.943 111 P CB -0.188 31.414 31.700 -0.163 0.000 1.936 112 Y N -0.454 119.729 120.300 -0.195 0.000 2.588 112 Y HA 0.632 5.181 4.550 -0.000 0.000 0.343 112 Y C 0.896 176.728 175.900 -0.113 0.000 1.065 112 Y CA -1.291 56.696 58.100 -0.189 0.000 1.038 112 Y CB 1.543 39.853 38.460 -0.249 0.000 1.297 112 Y HN 0.070 nan 8.280 nan 0.000 0.467 113 G N -0.481 108.371 108.800 0.087 0.000 2.887 113 G HA2 0.539 4.498 3.960 -0.000 0.000 0.277 113 G HA3 0.539 4.498 3.960 -0.000 0.000 0.277 113 G C -0.528 174.393 174.900 0.034 0.000 1.346 113 G CA -0.747 44.386 45.100 0.055 0.000 1.058 113 G HN 0.819 nan 8.290 nan 0.000 0.535 114 G N -1.244 107.612 108.800 0.094 0.000 2.339 114 G HA2 0.571 4.531 3.960 -0.000 0.000 0.287 114 G HA3 0.571 4.531 3.960 -0.000 0.000 0.287 114 G C -0.016 174.926 174.900 0.069 0.000 1.163 114 G CA 0.333 45.483 45.100 0.083 0.000 0.872 114 G HN 0.867 nan 8.290 nan 0.000 0.464 115 G N 0.517 109.319 108.800 0.004 0.000 2.563 115 G HA2 0.638 4.598 3.960 -0.000 0.000 0.302 115 G HA3 0.638 4.598 3.960 -0.000 0.000 0.302 115 G C -1.308 173.598 174.900 0.011 0.000 1.301 115 G CA -0.710 44.397 45.100 0.011 0.000 0.965 115 G HN 0.679 nan 8.290 nan 0.000 0.480 116 K N -0.608 119.815 120.400 0.038 0.000 2.551 116 K HA 0.738 5.057 4.320 -0.000 0.000 0.269 116 K C -0.242 176.417 176.600 0.100 0.000 0.949 116 K CA -0.144 56.170 56.287 0.045 0.000 0.849 116 K CB 2.079 34.596 32.500 0.028 0.000 1.411 116 K HN 1.052 nan 8.250 nan 0.000 0.432 117 G N -0.333 108.546 108.800 0.131 0.000 2.766 117 G HA2 0.803 4.763 3.960 -0.000 0.000 0.288 117 G HA3 0.803 4.763 3.960 -0.000 0.000 0.288 117 G C -1.031 173.976 174.900 0.179 0.000 1.408 117 G CA -0.527 44.715 45.100 0.236 0.000 0.852 117 G HN 0.815 nan 8.290 nan 0.000 0.487 118 G N -1.391 107.543 108.800 0.224 0.000 2.547 118 G HA2 0.541 4.500 3.960 -0.000 0.000 0.291 118 G HA3 0.541 4.500 3.960 -0.000 0.000 0.291 118 G C -1.807 173.169 174.900 0.126 0.000 1.471 118 G CA -0.673 44.528 45.100 0.169 0.000 0.798 118 G HN 0.718 nan 8.290 nan 0.000 0.504 119 I N 0.719 121.315 120.570 0.042 0.000 2.499 119 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 119 I C -0.176 175.946 176.117 0.007 0.000 1.048 119 I CA -0.795 60.443 61.300 -0.103 0.000 1.062 119 I CB 2.363 40.066 38.000 -0.495 0.000 1.238 119 I HN 0.305 nan 8.210 nan 0.000 0.426 120 I N 6.467 127.083 120.570 0.076 0.000 2.471 120 I HA 0.107 4.277 4.170 -0.000 0.000 0.294 120 I C 0.116 176.314 176.117 0.135 0.000 1.123 120 I CA 0.260 61.636 61.300 0.127 0.000 1.336 120 I CB -0.360 37.718 38.000 0.131 0.000 1.430 120 I HN 0.676 nan 8.210 nan 0.000 0.533 121 C N 2.597 121.955 119.300 0.098 0.000 3.306 121 C HA 0.464 4.924 4.460 -0.000 0.000 0.335 121 C C -1.041 173.976 174.990 0.044 0.000 1.382 121 C CA -0.980 58.105 59.018 0.112 0.000 1.254 121 C CB 1.963 29.681 27.740 -0.037 0.000 1.555 121 C HN 0.645 nan 8.230 nan 0.000 0.463 122 D N 1.975 122.396 120.400 0.035 0.000 2.462 122 D HA 0.437 5.076 4.640 -0.000 0.000 0.249 122 D C -1.334 174.934 176.300 -0.053 0.000 1.117 122 D CA -1.784 52.192 54.000 -0.040 0.000 0.900 122 D CB 1.494 42.261 40.800 -0.055 0.000 1.039 122 D HN 0.470 nan 8.370 nan 0.000 0.516 123 P HA -0.102 nan 4.420 nan 0.000 0.226 123 P C 0.936 178.164 177.300 -0.120 0.000 1.146 123 P CA 0.531 63.602 63.100 -0.048 0.000 0.773 123 P CB 0.516 32.233 31.700 0.028 0.000 0.772 124 R N -0.076 120.291 120.500 -0.223 0.000 2.148 124 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 124 R C 1.949 178.205 176.300 -0.073 0.000 1.088 124 R CA 1.670 57.667 56.100 -0.171 0.000 0.985 124 R CB -1.034 29.153 30.300 -0.189 0.000 0.880 124 R HN 0.287 nan 8.270 nan 0.000 0.451 125 T N -2.583 111.938 114.554 -0.054 0.000 3.186 125 T HA 0.362 4.711 4.350 -0.000 0.000 0.257 125 T C 0.382 175.084 174.700 0.002 0.000 1.029 125 T CA -0.233 61.852 62.100 -0.024 0.000 0.916 125 T CB 0.066 68.922 68.868 -0.021 0.000 1.041 125 T HN -0.093 nan 8.240 nan 0.000 0.562 126 M N 2.074 121.687 119.600 0.020 0.000 2.535 126 M HA 0.490 4.970 4.480 -0.000 0.000 0.314 126 M C 0.200 176.544 176.300 0.073 0.000 1.153 126 M CA -0.924 54.404 55.300 0.047 0.000 0.924 126 M CB 2.556 35.187 32.600 0.052 0.000 1.710 126 M HN 0.256 nan 8.290 nan 0.000 0.451 127 S N 0.990 116.724 115.700 0.056 0.000 2.593 127 S HA 0.257 4.727 4.470 -0.000 0.000 0.269 127 S C 0.827 175.567 174.600 0.233 0.000 1.334 127 S CA -0.484 57.748 58.200 0.054 0.000 1.015 127 S CB 0.432 63.631 63.200 -0.001 0.000 0.912 127 S HN 0.555 nan 8.310 nan 0.000 0.541 128 F N 1.798 121.783 119.950 0.059 0.000 2.154 128 F HA 0.012 4.539 4.527 -0.001 0.000 0.301 128 F C 2.629 178.419 175.800 -0.016 0.000 1.087 128 F CA 1.097 59.170 58.000 0.123 0.000 1.274 128 F CB -1.780 37.334 39.000 0.189 0.000 1.009 128 F HN 0.821 nan 8.300 nan 0.000 0.485 129 G N -0.535 108.340 108.800 0.126 0.000 2.408 129 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 129 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 129 G C 1.592 176.440 174.900 -0.087 0.000 1.150 129 G CA 0.574 45.644 45.100 -0.050 0.000 0.776 129 G HN 0.379 nan 8.290 nan 0.000 0.542 130 E N -0.033 120.158 120.200 -0.014 0.000 2.107 130 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 130 E C 2.497 179.061 176.600 -0.061 0.000 0.982 130 E CA 0.241 56.622 56.400 -0.031 0.000 0.809 130 E CB -0.120 29.587 29.700 0.010 0.000 0.756 130 E HN 0.364 nan 8.360 nan 0.000 0.459 131 L N 1.002 122.236 121.223 0.019 0.000 2.093 131 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 131 L C 2.616 179.511 176.870 0.043 0.000 1.085 131 L CA 1.185 56.089 54.840 0.105 0.000 0.755 131 L CB -0.252 41.985 42.059 0.298 0.000 0.904 131 L HN 0.153 nan 8.230 nan 0.000 0.435 132 E N 0.392 120.378 120.200 -0.357 0.000 2.058 132 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 132 E C 2.364 178.786 176.600 -0.296 0.000 0.997 132 E CA 1.329 57.266 56.400 -0.771 0.000 0.801 132 E CB 0.082 28.951 29.700 -1.384 0.000 0.746 132 E HN 0.344 nan 8.360 nan 0.000 0.450 133 R N -0.176 120.191 120.500 -0.223 0.000 2.090 133 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 133 R C 2.504 178.756 176.300 -0.081 0.000 1.110 133 R CA 0.918 56.939 56.100 -0.131 0.000 0.973 133 R CB -0.250 29.990 30.300 -0.100 0.000 0.869 133 R HN 0.226 nan 8.270 nan 0.000 0.440 134 L N 0.519 121.670 121.223 -0.119 0.000 2.093 134 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 134 L C 1.885 178.746 176.870 -0.015 0.000 1.085 134 L CA 1.734 56.464 54.840 -0.184 0.000 0.755 134 L CB -0.275 41.498 42.059 -0.476 0.000 0.904 134 L HN -0.029 nan 8.230 nan 0.000 0.435 135 S N -0.333 115.440 115.700 0.122 0.000 2.368 135 S HA -0.149 4.320 4.470 -0.000 0.000 0.225 135 S C 2.009 176.768 174.600 0.265 0.000 1.030 135 S CA 1.358 59.740 58.200 0.303 0.000 0.999 135 S CB -0.306 63.144 63.200 0.417 0.000 0.844 135 S HN 0.463 nan 8.310 nan 0.000 0.459 136 R N 0.569 121.161 120.500 0.154 0.000 2.066 136 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 136 R C 2.707 179.072 176.300 0.108 0.000 1.131 136 R CA 1.186 57.358 56.100 0.122 0.000 0.955 136 R CB -0.819 29.502 30.300 0.035 0.000 0.851 136 R HN 0.476 nan 8.270 nan 0.000 0.432 137 G N 0.050 108.897 108.800 0.078 0.000 2.450 137 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.220 137 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.220 137 G C 1.212 176.183 174.900 0.119 0.000 1.130 137 G CA 0.576 45.717 45.100 0.069 0.000 0.760 137 G HN 0.344 nan 8.290 nan 0.000 0.557 138 Y N 0.965 121.293 120.300 0.046 0.000 2.184 138 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 138 Y C 2.790 178.756 175.900 0.111 0.000 1.129 138 Y CA 1.340 59.484 58.100 0.072 0.000 1.144 138 Y CB -0.286 38.239 38.460 0.110 0.000 0.995 138 Y HN 0.031 nan 8.280 nan 0.000 0.513 139 V N 0.962 121.004 119.914 0.213 0.000 2.255 139 V HA -0.363 3.757 4.120 -0.000 0.000 0.247 139 V C 2.367 178.478 176.094 0.027 0.000 1.051 139 V CA 2.490 64.875 62.300 0.142 0.000 1.018 139 V CB -0.672 31.294 31.823 0.238 0.000 0.641 139 V HN 0.338 nan 8.190 nan 0.000 0.445 140 R N 0.246 120.762 120.500 0.028 0.000 2.139 140 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 140 R C 2.288 178.566 176.300 -0.037 0.000 1.145 140 R CA 1.569 57.660 56.100 -0.016 0.000 0.976 140 R CB -0.600 29.695 30.300 -0.008 0.000 0.866 140 R HN 0.569 nan 8.270 nan 0.000 0.449 141 A N 0.987 123.781 122.820 -0.044 0.000 2.016 141 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 141 A C 1.973 179.497 177.584 -0.100 0.000 1.162 141 A CA 1.038 53.038 52.037 -0.063 0.000 0.662 141 A CB -0.295 18.675 19.000 -0.050 0.000 0.812 141 A HN 0.487 nan 8.150 nan 0.000 0.450 142 I N -2.921 117.559 120.570 -0.151 0.000 4.154 142 I HA 0.139 4.309 4.170 -0.000 0.000 0.334 142 I C 1.686 177.765 176.117 -0.064 0.000 1.371 142 I CA 0.930 62.140 61.300 -0.150 0.000 1.110 142 I CB 0.156 37.974 38.000 -0.305 0.000 1.085 142 I HN 0.163 nan 8.210 nan 0.000 0.398 143 S N 0.977 116.653 115.700 -0.040 0.000 2.419 143 S HA -0.237 4.232 4.470 -0.000 0.000 0.235 143 S C 1.790 176.402 174.600 0.021 0.000 1.019 143 S CA 1.367 59.575 58.200 0.013 0.000 0.982 143 S CB -0.679 62.480 63.200 -0.068 0.000 0.789 143 S HN 0.688 nan 8.310 nan 0.000 0.490 144 Q N 0.805 120.598 119.800 -0.012 0.000 2.234 144 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 144 Q C 1.941 177.956 176.000 0.025 0.000 0.980 144 Q CA 1.606 57.407 55.803 -0.003 0.000 0.869 144 Q CB -0.476 28.254 28.738 -0.014 0.000 0.912 144 Q HN 0.993 nan 8.270 nan 0.000 0.436 145 I N -4.435 116.153 120.570 0.031 0.000 4.050 145 I HA 0.328 4.498 4.170 -0.000 0.000 0.327 145 I C -0.119 176.037 176.117 0.064 0.000 1.473 145 I CA -0.413 60.911 61.300 0.040 0.000 1.124 145 I CB 0.914 38.926 38.000 0.021 0.000 1.129 145 I HN -0.223 nan 8.210 nan 0.000 0.428 146 V N 0.951 120.920 119.914 0.092 0.000 3.130 146 V HA 0.983 5.103 4.120 -0.000 0.000 0.310 146 V C 0.194 176.356 176.094 0.113 0.000 1.158 146 V CA 0.177 62.546 62.300 0.116 0.000 1.029 146 V CB 1.909 33.811 31.823 0.133 0.000 1.057 146 V HN 0.586 nan 8.190 nan 0.000 0.436 147 G N 3.194 112.059 108.800 0.108 0.000 2.368 147 G HA2 0.184 4.144 3.960 -0.000 0.000 0.302 147 G HA3 0.184 4.144 3.960 -0.000 0.000 0.302 147 G C -2.930 172.109 174.900 0.232 0.000 1.329 147 G CA 0.027 45.167 45.100 0.068 0.000 0.935 147 G HN 0.435 nan 8.290 nan 0.000 0.590 148 P HA -0.004 nan 4.420 nan 0.000 0.222 148 P C 1.673 179.274 177.300 0.502 0.000 1.147 148 P CA 2.442 65.797 63.100 0.426 0.000 0.790 148 P CB 0.001 31.917 31.700 0.360 0.000 0.780 149 T N -5.519 109.246 114.554 0.352 0.000 3.069 149 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 149 T C 1.387 176.229 174.700 0.236 0.000 1.053 149 T CA 0.089 62.383 62.100 0.323 0.000 0.964 149 T CB 0.016 69.032 68.868 0.248 0.000 1.005 149 T HN 0.053 nan 8.240 nan 0.000 0.532 150 K N 0.144 120.659 120.400 0.191 0.000 2.410 150 K HA 0.270 4.589 4.320 -0.000 0.000 0.204 150 K C -0.712 175.929 176.600 0.069 0.000 1.268 150 K CA 0.168 56.531 56.287 0.127 0.000 0.896 150 K CB 0.697 33.273 32.500 0.127 0.000 1.401 150 K HN 0.187 nan 8.250 nan 0.000 0.479 151 D N 0.115 120.548 120.400 0.056 0.000 2.614 151 D HA 0.260 4.900 4.640 -0.000 0.000 0.203 151 D C -1.839 174.446 176.300 -0.025 0.000 1.312 151 D CA -0.328 53.665 54.000 -0.012 0.000 0.889 151 D CB 0.938 41.756 40.800 0.029 0.000 1.615 151 D HN -0.026 nan 8.370 nan 0.000 0.567 152 I N 5.418 125.882 120.570 -0.177 0.000 2.405 152 I HA 0.381 4.551 4.170 -0.000 0.000 0.280 152 I C -2.125 173.815 176.117 -0.295 0.000 1.027 152 I CA -1.730 59.423 61.300 -0.245 0.000 1.161 152 I CB 1.750 39.547 38.000 -0.338 0.000 1.300 152 I HN 0.151 nan 8.210 nan 0.000 0.463 153 P HA 0.603 nan 4.420 nan 0.000 0.293 153 P C -0.828 176.319 177.300 -0.254 0.000 1.298 153 P CA -0.470 62.480 63.100 -0.249 0.000 0.757 153 P CB 0.820 32.402 31.700 -0.198 0.000 1.262 154 A N -2.053 120.651 122.820 -0.194 0.000 2.544 154 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 154 A C -3.036 174.451 177.584 -0.162 0.000 1.055 154 A CA -1.205 50.732 52.037 -0.167 0.000 0.651 154 A CB 0.172 19.092 19.000 -0.134 0.000 1.296 154 A HN 0.221 nan 8.150 nan 0.000 0.431 155 P HA 0.482 nan 4.420 nan 0.000 0.272 155 P C -0.644 176.566 177.300 -0.149 0.000 1.240 155 P CA 0.297 63.292 63.100 -0.176 0.000 0.791 155 P CB 0.703 32.305 31.700 -0.162 0.000 0.978 156 D N -1.135 119.168 120.400 -0.163 0.000 3.734 156 D HA 0.090 4.730 4.640 -0.000 0.000 0.350 156 D C -1.101 175.106 176.300 -0.155 0.000 1.511 156 D CA -0.297 53.621 54.000 -0.136 0.000 0.956 156 D CB 0.696 41.430 40.800 -0.111 0.000 1.470 156 D HN -0.066 nan 8.370 nan 0.000 0.598 157 V N 2.804 122.625 119.914 -0.155 0.000 2.458 157 V HA -0.000 4.119 4.120 -0.000 0.000 0.287 157 V C 0.002 176.026 176.094 -0.118 0.000 1.009 157 V CA 0.575 62.740 62.300 -0.225 0.000 1.091 157 V CB -1.057 30.614 31.823 -0.253 0.000 0.960 157 V HN 0.605 nan 8.190 nan 0.000 0.476 158 Y N 2.312 122.600 120.300 -0.021 0.000 4.409 158 Y HA -0.212 4.338 4.550 -0.001 0.000 0.228 158 Y C 0.913 176.705 175.900 -0.181 0.000 1.108 158 Y CA 0.862 58.947 58.100 -0.026 0.000 1.955 158 Y CB -2.506 36.011 38.460 0.095 0.000 1.615 158 Y HN 0.899 nan 8.280 nan 0.000 0.665 159 T N -1.482 112.968 114.554 -0.174 0.000 2.916 159 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 159 T C -0.125 174.423 174.700 -0.254 0.000 1.055 159 T CA -0.192 61.687 62.100 -0.369 0.000 1.009 159 T CB 3.380 71.870 68.868 -0.631 0.000 1.118 159 T HN 0.368 nan 8.240 nan 0.000 0.497 160 N N -0.817 117.717 118.700 -0.278 0.000 3.344 160 N HA 0.328 5.068 4.740 -0.000 0.000 0.296 160 N C 1.013 176.361 175.510 -0.270 0.000 1.571 160 N CA -0.243 52.665 53.050 -0.237 0.000 0.844 160 N CB 0.652 39.011 38.487 -0.213 0.000 1.718 160 N HN 0.622 nan 8.380 nan 0.000 0.589 161 S N -1.388 114.163 115.700 -0.249 0.000 2.423 161 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 161 S C 1.570 175.964 174.600 -0.344 0.000 1.014 161 S CA 1.597 59.649 58.200 -0.247 0.000 0.965 161 S CB -0.414 62.667 63.200 -0.198 0.000 0.785 161 S HN 0.635 nan 8.310 nan 0.000 0.495 162 Q N 1.535 121.057 119.800 -0.463 0.000 2.046 162 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 162 Q C 1.989 177.417 176.000 -0.952 0.000 0.975 162 Q CA 1.776 57.114 55.803 -0.776 0.000 0.836 162 Q CB -0.609 27.583 28.738 -0.910 0.000 0.896 162 Q HN 0.544 nan 8.270 nan 0.000 0.428 163 I N 0.246 120.433 120.570 -0.637 0.000 2.248 163 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 163 I C 2.041 178.047 176.117 -0.184 0.000 1.107 163 I CA 1.318 62.430 61.300 -0.312 0.000 1.373 163 I CB -1.183 36.648 38.000 -0.282 0.000 1.055 163 I HN 0.357 nan 8.210 nan 0.000 0.418 164 M N 0.544 120.000 119.600 -0.241 0.000 2.086 164 M HA -0.111 4.368 4.480 -0.000 0.000 0.261 164 M C 2.565 178.804 176.300 -0.101 0.000 1.067 164 M CA 1.879 57.083 55.300 -0.161 0.000 1.116 164 M CB -1.578 30.914 32.600 -0.180 0.000 1.348 164 M HN 0.259 nan 8.290 nan 0.000 0.407 165 A N -0.276 122.429 122.820 -0.192 0.000 1.877 165 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 165 A C 1.963 179.573 177.584 0.044 0.000 1.186 165 A CA 1.379 53.342 52.037 -0.125 0.000 0.620 165 A CB -1.047 17.807 19.000 -0.243 0.000 0.822 165 A HN 0.579 nan 8.150 nan 0.000 0.443 166 W N -0.422 120.887 121.300 0.015 0.000 2.342 166 W HA -0.100 4.560 4.660 -0.000 0.000 0.297 166 W C 2.410 178.988 176.519 0.098 0.000 1.213 166 W CA 1.104 58.476 57.345 0.045 0.000 1.251 166 W CB -1.079 28.401 29.460 0.033 0.000 1.136 166 W HN 0.324 nan 8.180 nan 0.000 0.526 167 M N -0.888 118.907 119.600 0.324 0.000 2.156 167 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 167 M C 2.367 178.929 176.300 0.436 0.000 1.067 167 M CA 1.259 56.779 55.300 0.367 0.000 1.131 167 M CB -0.716 32.082 32.600 0.329 0.000 1.368 167 M HN -0.181 nan 8.290 nan 0.000 0.416 168 M N 0.675 120.466 119.600 0.319 0.000 2.082 168 M HA -0.280 4.199 4.480 -0.000 0.000 0.258 168 M C 1.451 177.912 176.300 0.269 0.000 1.069 168 M CA 2.420 57.917 55.300 0.328 0.000 1.102 168 M CB -0.682 32.020 32.600 0.170 0.000 1.336 168 M HN 0.261 nan 8.290 nan 0.000 0.404 169 D N -0.432 120.098 120.400 0.216 0.000 2.097 169 D HA -0.235 4.404 4.640 -0.000 0.000 0.197 169 D C 1.812 178.192 176.300 0.134 0.000 0.984 169 D CA 1.719 55.818 54.000 0.165 0.000 0.826 169 D CB -0.029 40.876 40.800 0.175 0.000 0.973 169 D HN 0.406 nan 8.370 nan 0.000 0.460 170 E N -0.759 119.539 120.200 0.164 0.000 2.038 170 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 170 E C 1.917 178.542 176.600 0.043 0.000 1.000 170 E CA 1.293 57.754 56.400 0.102 0.000 0.803 170 E CB -0.708 29.072 29.700 0.132 0.000 0.750 170 E HN 0.563 nan 8.360 nan 0.000 0.448 171 Y N 0.501 120.760 120.300 -0.069 0.000 2.181 171 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 171 Y C 2.443 178.194 175.900 -0.248 0.000 1.146 171 Y CA 2.018 59.957 58.100 -0.269 0.000 1.164 171 Y CB -0.377 37.707 38.460 -0.627 0.000 0.982 171 Y HN 0.033 nan 8.280 nan 0.000 0.515 172 S N 0.122 115.825 115.700 0.006 0.000 2.374 172 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 172 S C 1.937 176.423 174.600 -0.190 0.000 1.037 172 S CA 1.668 59.796 58.200 -0.120 0.000 1.024 172 S CB -0.378 62.829 63.200 0.013 0.000 0.861 172 S HN 0.318 nan 8.310 nan 0.000 0.456 173 R N 1.162 121.593 120.500 -0.115 0.000 2.075 173 R HA 0.142 4.481 4.340 -0.000 0.000 0.232 173 R C 2.169 178.367 176.300 -0.171 0.000 1.126 173 R CA 1.041 57.079 56.100 -0.103 0.000 0.963 173 R CB -0.846 29.423 30.300 -0.052 0.000 0.858 173 R HN 0.398 nan 8.270 nan 0.000 0.435 174 L N 0.134 121.211 121.223 -0.244 0.000 2.042 174 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 174 L C 2.145 178.809 176.870 -0.343 0.000 1.076 174 L CA 1.436 56.098 54.840 -0.296 0.000 0.749 174 L CB -0.366 41.453 42.059 -0.400 0.000 0.893 174 L HN 0.166 nan 8.230 nan 0.000 0.432 175 R N 0.099 120.298 120.500 -0.501 0.000 2.246 175 R HA 0.019 4.358 4.340 -0.000 0.000 0.199 175 R C 0.249 176.340 176.300 -0.348 0.000 0.984 175 R CA 0.246 56.018 56.100 -0.547 0.000 1.015 175 R CB -0.008 29.675 30.300 -1.029 0.000 0.930 175 R HN 0.403 nan 8.270 nan 0.000 0.475 176 E N -0.634 119.421 120.200 -0.242 0.000 3.547 176 E HA -0.193 4.157 4.350 -0.000 0.000 0.309 176 E C -0.951 175.724 176.600 0.126 0.000 0.855 176 E CA 0.882 57.265 56.400 -0.027 0.000 1.122 176 E CB -1.915 27.812 29.700 0.046 0.000 1.569 176 E HN 0.367 nan 8.360 nan 0.000 0.429 177 F N -1.676 118.271 119.950 -0.005 0.000 2.641 177 F HA 0.519 5.046 4.527 -0.001 0.000 0.308 177 F C -0.676 175.154 175.800 0.050 0.000 1.105 177 F CA -1.654 56.359 58.000 0.021 0.000 0.964 177 F CB 0.996 40.009 39.000 0.022 0.000 1.294 177 F HN -0.365 nan 8.300 nan 0.000 0.442 178 D N 1.984 122.538 120.400 0.256 0.000 2.531 178 D HA 0.178 4.818 4.640 -0.000 0.000 0.239 178 D C -0.202 176.269 176.300 0.285 0.000 1.144 178 D CA 0.560 54.678 54.000 0.196 0.000 0.869 178 D CB 1.025 41.927 40.800 0.169 0.000 1.160 178 D HN 0.601 nan 8.370 nan 0.000 0.484 179 S N 3.564 119.385 115.700 0.201 0.000 2.139 179 S HA 0.172 4.642 4.470 -0.000 0.000 0.183 179 S C -1.646 173.110 174.600 0.260 0.000 1.473 179 S CA -0.924 57.436 58.200 0.266 0.000 1.263 179 S CB 1.301 64.656 63.200 0.258 0.000 1.170 179 S HN 0.359 nan 8.310 nan 0.000 0.430 180 P HA -0.081 nan 4.420 nan 0.000 0.218 180 P C 1.547 178.945 177.300 0.163 0.000 1.148 180 P CA 1.043 64.240 63.100 0.162 0.000 0.822 180 P CB -0.155 31.629 31.700 0.140 0.000 0.784 181 G N -0.936 107.972 108.800 0.180 0.000 2.776 181 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.209 181 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.209 181 G C 1.099 176.185 174.900 0.309 0.000 1.145 181 G CA -0.233 44.993 45.100 0.210 0.000 0.791 181 G HN 0.170 nan 8.290 nan 0.000 0.530 182 F N 0.526 120.514 119.950 0.063 0.000 2.269 182 F HA 0.264 4.791 4.527 -0.000 0.000 0.301 182 F C 0.540 176.296 175.800 -0.073 0.000 1.082 182 F CA 0.052 57.983 58.000 -0.116 0.000 1.360 182 F CB 0.155 38.889 39.000 -0.442 0.000 1.041 182 F HN 0.043 nan 8.300 nan 0.000 0.512 183 I N 0.167 120.547 120.570 -0.317 0.000 2.787 183 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 183 I C -0.592 175.420 176.117 -0.176 0.000 1.365 183 I CA -0.334 60.678 61.300 -0.479 0.000 1.029 183 I CB 1.767 39.290 38.000 -0.795 0.000 1.313 183 I HN 0.079 nan 8.210 nan 0.000 0.431 184 T N 1.596 116.058 114.554 -0.154 0.000 2.919 184 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 184 T C 0.773 175.414 174.700 -0.099 0.000 1.020 184 T CA -0.081 61.978 62.100 -0.068 0.000 0.994 184 T CB 1.476 70.335 68.868 -0.015 0.000 1.180 184 T HN 1.540 nan 8.240 nan 0.000 0.566 185 G N 0.621 109.376 108.800 -0.074 0.000 2.160 185 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 185 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 185 G C -0.062 174.771 174.900 -0.111 0.000 1.008 185 G CA 0.461 45.504 45.100 -0.095 0.000 0.724 185 G HN 0.899 nan 8.290 nan 0.000 0.514 186 K N 0.453 120.797 120.400 -0.094 0.000 2.168 186 K HA 0.419 4.739 4.320 -0.000 0.000 0.258 186 K C -2.061 174.473 176.600 -0.109 0.000 1.010 186 K CA -1.708 54.517 56.287 -0.104 0.000 0.929 186 K CB 0.528 32.984 32.500 -0.074 0.000 0.998 186 K HN 0.038 nan 8.250 nan 0.000 0.479 187 P HA -0.071 nan 4.420 nan 0.000 0.270 187 P C 0.508 177.737 177.300 -0.118 0.000 1.227 187 P CA -0.276 62.753 63.100 -0.119 0.000 0.788 187 P CB 0.407 32.033 31.700 -0.124 0.000 0.926 188 L N 2.415 123.567 121.223 -0.117 0.000 2.046 188 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 188 L C 2.122 178.881 176.870 -0.185 0.000 1.077 188 L CA 1.816 56.569 54.840 -0.145 0.000 0.747 188 L CB -1.675 40.314 42.059 -0.117 0.000 0.896 188 L HN 0.250 nan 8.230 nan 0.000 0.432 189 V N -3.809 116.021 119.914 -0.141 0.000 3.078 189 V HA -0.101 4.019 4.120 -0.000 0.000 0.265 189 V C 1.678 177.689 176.094 -0.139 0.000 1.122 189 V CA 0.921 63.139 62.300 -0.136 0.000 1.141 189 V CB -0.731 31.040 31.823 -0.087 0.000 0.735 189 V HN 0.319 nan 8.190 nan 0.000 0.498 190 L N 1.354 122.499 121.223 -0.131 0.000 2.872 190 L HA 0.566 4.906 4.340 -0.000 0.000 0.245 190 L C 1.443 178.244 176.870 -0.115 0.000 1.211 190 L CA 0.455 55.238 54.840 -0.095 0.000 1.013 190 L CB -0.027 41.996 42.059 -0.060 0.000 1.326 190 L HN 0.589 nan 8.230 nan 0.000 0.525 191 G N 0.156 108.807 108.800 -0.247 0.000 2.142 191 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 191 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 191 G C 0.497 175.345 174.900 -0.087 0.000 1.015 191 G CA -0.161 44.763 45.100 -0.293 0.000 0.716 191 G HN 0.509 nan 8.290 nan 0.000 0.508 192 G N -0.541 108.180 108.800 -0.130 0.000 2.651 192 G HA2 0.560 4.519 3.960 -0.000 0.000 0.260 192 G HA3 0.560 4.519 3.960 -0.000 0.000 0.260 192 G C 0.333 175.215 174.900 -0.031 0.000 1.216 192 G CA 0.736 45.798 45.100 -0.064 0.000 0.913 192 G HN 1.144 nan 8.290 nan 0.000 0.535 193 S N -0.615 115.084 115.700 -0.002 0.000 2.525 193 S HA 0.351 4.820 4.470 -0.000 0.000 0.290 193 S C 0.159 174.771 174.600 0.019 0.000 1.152 193 S CA -0.716 57.498 58.200 0.022 0.000 1.072 193 S CB 0.933 64.153 63.200 0.033 0.000 1.027 193 S HN 0.507 nan 8.310 nan 0.000 0.500 194 Q N 1.286 121.110 119.800 0.039 0.000 2.479 194 Q HA 0.197 4.536 4.340 -0.000 0.000 0.267 194 Q C 1.358 177.401 176.000 0.073 0.000 1.071 194 Q CA 1.429 57.260 55.803 0.047 0.000 0.935 194 Q CB 0.147 28.925 28.738 0.068 0.000 1.295 194 Q HN 1.298 nan 8.270 nan 0.000 0.476 195 G N 1.335 110.165 108.800 0.050 0.000 2.162 195 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 195 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 195 G C 0.923 175.837 174.900 0.023 0.000 0.976 195 G CA 0.721 45.852 45.100 0.052 0.000 0.655 195 G HN 0.613 nan 8.290 nan 0.000 0.533 196 R N 0.185 120.688 120.500 0.004 0.000 2.090 196 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 196 R C 2.233 178.500 176.300 -0.054 0.000 1.110 196 R CA 1.870 57.958 56.100 -0.019 0.000 0.973 196 R CB -0.189 30.094 30.300 -0.028 0.000 0.869 196 R HN 0.398 nan 8.270 nan 0.000 0.440 197 E N -0.313 119.847 120.200 -0.068 0.000 2.047 197 E HA -0.092 4.257 4.350 -0.000 0.000 0.191 197 E C 1.404 177.916 176.600 -0.146 0.000 0.987 197 E CA 1.987 58.329 56.400 -0.097 0.000 0.799 197 E CB -0.081 29.565 29.700 -0.090 0.000 0.752 197 E HN 0.211 nan 8.360 nan 0.000 0.449 198 T N 0.238 114.685 114.554 -0.177 0.000 3.081 198 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 198 T C 1.593 176.160 174.700 -0.222 0.000 1.113 198 T CA 0.498 62.413 62.100 -0.308 0.000 1.082 198 T CB -0.110 68.538 68.868 -0.366 0.000 0.939 198 T HN 0.292 nan 8.240 nan 0.000 0.506 199 A N 1.877 124.629 122.820 -0.112 0.000 1.903 199 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 199 A C 2.480 180.030 177.584 -0.057 0.000 1.191 199 A CA 2.421 54.425 52.037 -0.056 0.000 0.638 199 A CB -1.359 17.624 19.000 -0.029 0.000 0.823 199 A HN 0.462 nan 8.150 nan 0.000 0.451 200 T N -0.141 114.373 114.554 -0.067 0.000 2.821 200 T HA 0.083 4.432 4.350 -0.000 0.000 0.267 200 T C 2.179 176.862 174.700 -0.029 0.000 1.046 200 T CA 1.480 63.556 62.100 -0.040 0.000 1.139 200 T CB -0.386 68.461 68.868 -0.035 0.000 0.871 200 T HN 0.628 nan 8.240 nan 0.000 0.454 201 A N 1.061 123.839 122.820 -0.070 0.000 1.929 201 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 201 A C 2.256 179.887 177.584 0.077 0.000 1.176 201 A CA 1.193 53.233 52.037 0.006 0.000 0.628 201 A CB -0.556 18.392 19.000 -0.087 0.000 0.816 201 A HN 0.470 nan 8.150 nan 0.000 0.444 202 Q N -0.774 119.021 119.800 -0.009 0.000 2.124 202 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 202 Q C 2.123 178.117 176.000 -0.009 0.000 0.977 202 Q CA 1.228 57.058 55.803 0.045 0.000 0.850 202 Q CB -0.350 28.402 28.738 0.023 0.000 0.901 202 Q HN 0.693 nan 8.270 nan 0.000 0.429 203 G N -0.429 108.370 108.800 -0.001 0.000 2.403 203 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 203 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 203 G C 1.435 176.340 174.900 0.008 0.000 1.154 203 G CA 0.658 45.763 45.100 0.008 0.000 0.784 203 G HN 0.203 nan 8.290 nan 0.000 0.538 204 V N 1.721 121.644 119.914 0.014 0.000 2.261 204 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 204 V C 3.382 179.453 176.094 -0.039 0.000 1.047 204 V CA 2.541 64.853 62.300 0.020 0.000 1.015 204 V CB -1.092 30.759 31.823 0.046 0.000 0.642 204 V HN 0.649 nan 8.190 nan 0.000 0.446 205 T N -1.408 113.068 114.554 -0.131 0.000 2.849 205 T HA -0.186 4.163 4.350 -0.000 0.000 0.270 205 T C 1.776 176.316 174.700 -0.266 0.000 1.066 205 T CA 1.815 63.694 62.100 -0.367 0.000 1.130 205 T CB -0.549 67.663 68.868 -1.093 0.000 0.864 205 T HN 0.392 nan 8.240 nan 0.000 0.481 206 I N 0.553 121.028 120.570 -0.159 0.000 2.252 206 I HA -0.097 4.072 4.170 -0.000 0.000 0.245 206 I C 2.810 178.856 176.117 -0.118 0.000 1.102 206 I CA 0.851 62.089 61.300 -0.102 0.000 1.385 206 I CB -0.324 37.647 38.000 -0.049 0.000 1.064 206 I HN 0.376 nan 8.210 nan 0.000 0.414 207 C N 0.479 119.742 119.300 -0.062 0.000 2.435 207 C HA -0.106 4.353 4.460 -0.000 0.000 0.279 207 C C 2.661 177.592 174.990 -0.098 0.000 1.321 207 C CA 0.462 59.451 59.018 -0.049 0.000 1.752 207 C CB -0.875 26.965 27.740 0.166 0.000 1.959 207 C HN 0.438 nan 8.230 nan 0.000 0.500 208 I N 0.917 121.467 120.570 -0.034 0.000 2.226 208 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 208 I C 2.497 178.589 176.117 -0.042 0.000 1.100 208 I CA 1.565 62.866 61.300 0.002 0.000 1.374 208 I CB -0.556 37.478 38.000 0.056 0.000 1.057 208 I HN 0.422 nan 8.210 nan 0.000 0.413 209 E N 0.399 120.563 120.200 -0.061 0.000 2.204 209 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 209 E C 1.971 178.466 176.600 -0.174 0.000 0.990 209 E CA 0.915 57.279 56.400 -0.061 0.000 0.821 209 E CB 0.065 29.749 29.700 -0.027 0.000 0.750 209 E HN 0.452 nan 8.360 nan 0.000 0.477 210 E N -0.049 119.934 120.200 -0.361 0.000 2.166 210 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 210 E C 2.037 178.309 176.600 -0.547 0.000 0.967 210 E CA 0.593 56.611 56.400 -0.637 0.000 0.840 210 E CB 0.020 28.953 29.700 -1.278 0.000 0.795 210 E HN 0.181 nan 8.360 nan 0.000 0.470 211 A N 1.270 123.883 122.820 -0.344 0.000 1.933 211 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 211 A C 2.504 180.097 177.584 0.015 0.000 1.175 211 A CA 1.303 53.358 52.037 0.031 0.000 0.628 211 A CB -0.590 18.494 19.000 0.140 0.000 0.814 211 A HN 0.112 nan 8.150 nan 0.000 0.444 212 V N -0.204 119.692 119.914 -0.031 0.000 2.548 212 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 212 V C 2.374 178.450 176.094 -0.030 0.000 1.055 212 V CA 2.121 64.413 62.300 -0.012 0.000 1.065 212 V CB -0.558 31.261 31.823 -0.007 0.000 0.681 212 V HN 0.537 nan 8.190 nan 0.000 0.462 213 K N -0.207 120.149 120.400 -0.073 0.000 2.025 213 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 213 K C 2.322 178.894 176.600 -0.048 0.000 1.049 213 K CA 1.032 57.277 56.287 -0.071 0.000 0.933 213 K CB -0.171 32.263 32.500 -0.111 0.000 0.714 213 K HN 0.215 nan 8.250 nan 0.000 0.438 214 K N 1.104 121.473 120.400 -0.052 0.000 2.057 214 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 214 K C 1.702 178.339 176.600 0.061 0.000 1.049 214 K CA 1.298 57.585 56.287 -0.000 0.000 0.931 214 K CB -0.062 32.464 32.500 0.043 0.000 0.714 214 K HN -0.109 nan 8.250 nan 0.000 0.440 215 K N -0.302 120.133 120.400 0.059 0.000 2.476 215 K HA 0.080 4.400 4.320 -0.000 0.000 0.196 215 K C 0.757 177.380 176.600 0.038 0.000 1.025 215 K CA 0.581 56.906 56.287 0.063 0.000 1.138 215 K CB -0.049 32.493 32.500 0.070 0.000 0.860 215 K HN 0.350 nan 8.250 nan 0.000 0.515 216 G N 0.391 109.205 108.800 0.023 0.000 2.284 216 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.261 216 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.261 216 G C 0.216 175.119 174.900 0.005 0.000 0.997 216 G CA 0.464 45.571 45.100 0.012 0.000 0.621 216 G HN 0.287 nan 8.290 nan 0.000 0.534 217 I N 1.592 122.166 120.570 0.007 0.000 2.588 217 I HA 0.284 4.454 4.170 -0.000 0.000 0.283 217 I C 0.845 176.957 176.117 -0.008 0.000 1.119 217 I CA 0.033 61.334 61.300 0.002 0.000 1.419 217 I CB 0.902 38.907 38.000 0.008 0.000 1.394 217 I HN 0.008 nan 8.210 nan 0.000 0.562 218 K N 5.548 125.940 120.400 -0.013 0.000 2.276 218 K HA 0.206 4.526 4.320 -0.000 0.000 0.283 218 K C 0.939 177.524 176.600 -0.025 0.000 1.044 218 K CA -0.466 55.809 56.287 -0.020 0.000 0.944 218 K CB 1.162 33.648 32.500 -0.023 0.000 1.012 218 K HN 0.605 nan 8.250 nan 0.000 0.472 219 L N 3.127 124.334 121.223 -0.027 0.000 2.042 219 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 219 L C 1.897 178.732 176.870 -0.058 0.000 1.076 219 L CA 1.840 56.661 54.840 -0.030 0.000 0.749 219 L CB -0.141 41.905 42.059 -0.021 0.000 0.893 219 L HN 0.780 nan 8.230 nan 0.000 0.432 220 Q N -0.130 119.629 119.800 -0.069 0.000 2.142 220 Q HA -0.304 4.036 4.340 -0.000 0.000 0.213 220 Q C 1.490 177.445 176.000 -0.075 0.000 1.004 220 Q CA 2.667 58.420 55.803 -0.084 0.000 0.883 220 Q CB -0.274 28.422 28.738 -0.070 0.000 0.939 220 Q HN 0.594 nan 8.270 nan 0.000 0.413 221 N N -0.654 118.014 118.700 -0.052 0.000 2.299 221 N HA 0.214 4.954 4.740 -0.000 0.000 0.187 221 N C -0.491 175.001 175.510 -0.031 0.000 1.099 221 N CA 0.205 53.231 53.050 -0.041 0.000 0.867 221 N CB 0.417 38.886 38.487 -0.030 0.000 0.974 221 N HN 0.211 nan 8.380 nan 0.000 0.477 222 A N 1.307 124.110 122.820 -0.028 0.000 2.547 222 A HA 0.148 4.468 4.320 -0.000 0.000 0.233 222 A C 0.105 177.679 177.584 -0.016 0.000 1.067 222 A CA 0.447 52.477 52.037 -0.013 0.000 0.763 222 A CB 0.211 19.210 19.000 -0.003 0.000 1.007 222 A HN 0.321 nan 8.150 nan 0.000 0.506 223 R N 1.226 121.723 120.500 -0.004 0.000 2.576 223 R HA 0.453 4.793 4.340 -0.000 0.000 0.283 223 R C -1.071 175.227 176.300 -0.004 0.000 1.493 223 R CA -0.097 55.996 56.100 -0.013 0.000 1.170 223 R CB 1.129 31.423 30.300 -0.009 0.000 1.189 223 R HN 0.715 nan 8.270 nan 0.000 0.542 224 I N 2.917 123.482 120.570 -0.008 0.000 2.441 224 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 224 I C -0.640 175.474 176.117 -0.004 0.000 0.994 224 I CA -1.033 60.274 61.300 0.012 0.000 1.144 224 I CB 1.316 39.337 38.000 0.035 0.000 1.314 224 I HN 0.494 nan 8.210 nan 0.000 0.445 225 I N 7.650 128.231 120.570 0.017 0.000 2.428 225 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 225 I C -0.546 175.595 176.117 0.039 0.000 0.985 225 I CA -0.663 60.647 61.300 0.017 0.000 1.260 225 I CB 1.563 39.593 38.000 0.051 0.000 1.389 225 I HN 0.434 nan 8.210 nan 0.000 0.484 226 I N 5.719 126.310 120.570 0.035 0.000 2.439 226 I HA 0.258 4.428 4.170 -0.000 0.000 0.283 226 I C -0.372 175.786 176.117 0.067 0.000 1.023 226 I CA -0.529 60.810 61.300 0.065 0.000 1.100 226 I CB 1.587 39.642 38.000 0.093 0.000 1.238 226 I HN 0.573 nan 8.210 nan 0.000 0.445 227 Q N 4.555 124.399 119.800 0.074 0.000 2.267 227 Q HA 0.517 4.856 4.340 -0.000 0.000 0.255 227 Q C 0.173 176.231 176.000 0.096 0.000 0.923 227 Q CA -0.040 55.806 55.803 0.073 0.000 0.925 227 Q CB 1.664 30.439 28.738 0.061 0.000 1.195 227 Q HN 0.915 nan 8.270 nan 0.000 0.417 228 G N 3.178 112.044 108.800 0.109 0.000 3.396 228 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.682 228 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.682 228 G C -0.783 174.251 174.900 0.224 0.000 0.924 228 G CA -0.399 44.782 45.100 0.135 0.000 0.770 228 G HN 0.644 nan 8.290 nan 0.000 0.484 229 F N 3.661 123.632 119.950 0.033 0.000 2.654 229 F HA 0.472 4.999 4.527 -0.000 0.000 0.303 229 F C 1.537 177.359 175.800 0.037 0.000 1.099 229 F CA 0.171 58.192 58.000 0.036 0.000 1.270 229 F CB 0.001 39.019 39.000 0.030 0.000 1.024 229 F HN 0.752 nan 8.300 nan 0.000 0.548 230 G N 0.791 109.597 108.800 0.011 0.000 2.467 230 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.243 230 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.243 230 G C 1.078 175.920 174.900 -0.097 0.000 1.521 230 G CA 0.257 45.313 45.100 -0.072 0.000 1.055 230 G HN 0.265 nan 8.290 nan 0.000 0.553 231 N N 0.652 119.319 118.700 -0.054 0.000 2.120 231 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 231 N C 2.370 177.885 175.510 0.009 0.000 1.024 231 N CA 1.426 54.452 53.050 -0.039 0.000 0.852 231 N CB -0.957 37.509 38.487 -0.035 0.000 1.003 231 N HN 0.477 nan 8.380 nan 0.000 0.424 232 A N 1.382 124.217 122.820 0.025 0.000 1.849 232 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 232 A C 2.499 180.148 177.584 0.109 0.000 1.225 232 A CA 2.435 54.511 52.037 0.065 0.000 0.653 232 A CB -1.568 17.468 19.000 0.060 0.000 0.844 232 A HN 0.369 nan 8.150 nan 0.000 0.453 233 G N -1.339 107.531 108.800 0.116 0.000 2.450 233 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.220 233 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.220 233 G C 1.863 176.879 174.900 0.194 0.000 1.130 233 G CA 1.702 46.917 45.100 0.191 0.000 0.760 233 G HN 0.646 nan 8.290 nan 0.000 0.557 234 S N -0.126 115.587 115.700 0.022 0.000 2.369 234 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 234 S C 2.057 176.734 174.600 0.128 0.000 1.043 234 S CA 1.835 59.986 58.200 -0.082 0.000 1.074 234 S CB -0.482 62.611 63.200 -0.179 0.000 0.962 234 S HN 0.417 nan 8.310 nan 0.000 0.433 235 F N 0.787 120.750 119.950 0.021 0.000 2.186 235 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 235 F C 1.716 177.595 175.800 0.131 0.000 1.090 235 F CA 0.736 58.774 58.000 0.064 0.000 1.307 235 F CB -0.095 38.922 39.000 0.028 0.000 1.019 235 F HN 0.226 nan 8.300 nan 0.000 0.489 236 L N 0.589 121.916 121.223 0.174 0.000 1.976 236 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 236 L C 2.797 179.750 176.870 0.139 0.000 1.071 236 L CA 2.027 56.946 54.840 0.132 0.000 0.746 236 L CB -1.885 40.265 42.059 0.152 0.000 0.890 236 L HN 0.168 nan 8.230 nan 0.000 0.432 237 A N -0.644 122.279 122.820 0.171 0.000 1.873 237 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 237 A C 2.456 180.110 177.584 0.117 0.000 1.193 237 A CA 2.267 54.408 52.037 0.173 0.000 0.629 237 A CB -0.655 18.531 19.000 0.310 0.000 0.826 237 A HN 0.411 nan 8.150 nan 0.000 0.447 238 K N -1.681 118.770 120.400 0.085 0.000 2.147 238 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 238 K C 1.811 178.387 176.600 -0.041 0.000 1.049 238 K CA 1.588 57.890 56.287 0.024 0.000 0.936 238 K CB -0.288 32.218 32.500 0.010 0.000 0.722 238 K HN 0.498 nan 8.250 nan 0.000 0.446 239 F N 1.044 120.834 119.950 -0.268 0.000 2.146 239 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 239 F C 2.033 177.759 175.800 -0.123 0.000 1.096 239 F CA 1.122 58.945 58.000 -0.296 0.000 1.275 239 F CB 0.011 38.759 39.000 -0.419 0.000 1.008 239 F HN -0.032 nan 8.300 nan 0.000 0.480 240 M N -0.186 119.366 119.600 -0.080 0.000 2.059 240 M HA -0.244 4.235 4.480 -0.000 0.000 0.259 240 M C 2.400 178.604 176.300 -0.159 0.000 1.072 240 M CA 1.767 56.988 55.300 -0.132 0.000 1.117 240 M CB -2.028 30.588 32.600 0.027 0.000 1.320 240 M HN 0.312 nan 8.290 nan 0.000 0.408 241 H N 0.381 119.368 119.070 -0.138 0.000 2.352 241 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 241 H C 1.301 176.536 175.328 -0.154 0.000 1.097 241 H CA 1.985 57.964 56.048 -0.116 0.000 1.311 241 H CB 0.112 29.837 29.762 -0.061 0.000 1.377 241 H HN 0.302 nan 8.280 nan 0.000 0.504 242 D N 0.094 120.432 120.400 -0.102 0.000 2.117 242 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 242 D C 1.972 178.113 176.300 -0.265 0.000 0.987 242 D CA 1.314 55.219 54.000 -0.159 0.000 0.829 242 D CB -0.262 40.449 40.800 -0.149 0.000 0.961 242 D HN 0.430 nan 8.370 nan 0.000 0.460 243 A N -1.139 121.425 122.820 -0.428 0.000 2.218 243 A HA 0.478 4.798 4.320 -0.000 0.000 0.209 243 A C 1.747 179.164 177.584 -0.279 0.000 1.168 243 A CA 1.158 52.958 52.037 -0.395 0.000 0.804 243 A CB 0.082 18.716 19.000 -0.608 0.000 0.834 243 A HN 0.282 nan 8.150 nan 0.000 0.482 244 G N -2.210 106.422 108.800 -0.280 0.000 2.211 244 G HA2 0.168 4.127 3.960 -0.000 0.000 0.201 244 G HA3 0.168 4.127 3.960 -0.000 0.000 0.201 244 G C 0.540 175.308 174.900 -0.220 0.000 0.997 244 G CA 0.121 45.071 45.100 -0.249 0.000 0.652 244 G HN 1.406 nan 8.290 nan 0.000 0.500 245 A N 0.099 122.805 122.820 -0.190 0.000 2.366 245 A HA 0.644 4.964 4.320 -0.000 0.000 0.250 245 A C 0.433 177.955 177.584 -0.103 0.000 1.099 245 A CA 0.567 52.531 52.037 -0.122 0.000 0.794 245 A CB 0.325 19.275 19.000 -0.084 0.000 1.056 245 A HN 0.338 nan 8.150 nan 0.000 0.499 246 K N 0.797 121.160 120.400 -0.062 0.000 2.449 246 K HA 0.408 4.727 4.320 -0.000 0.000 0.257 246 K C -1.362 175.221 176.600 -0.029 0.000 0.989 246 K CA -0.440 55.826 56.287 -0.035 0.000 0.916 246 K CB 1.635 34.105 32.500 -0.050 0.000 1.136 246 K HN 0.387 nan 8.250 nan 0.000 0.439 247 V N 6.094 126.008 119.914 -0.000 0.000 2.390 247 V HA 0.002 4.122 4.120 -0.000 0.000 0.260 247 V C 1.658 177.695 176.094 -0.095 0.000 1.043 247 V CA 0.270 62.553 62.300 -0.028 0.000 1.047 247 V CB -0.369 31.452 31.823 -0.003 0.000 1.066 247 V HN 0.780 nan 8.190 nan 0.000 0.481 248 I N 3.437 123.919 120.570 -0.147 0.000 2.090 248 I HA -0.022 4.148 4.170 -0.000 0.000 0.236 248 I C 1.614 177.530 176.117 -0.335 0.000 1.064 248 I CA 1.717 62.834 61.300 -0.305 0.000 1.324 248 I CB -0.178 37.591 38.000 -0.384 0.000 1.044 248 I HN 0.705 nan 8.210 nan 0.000 0.399 249 G N -0.063 108.603 108.800 -0.223 0.000 2.441 249 G HA2 0.667 4.627 3.960 -0.000 0.000 0.334 249 G HA3 0.667 4.627 3.960 -0.000 0.000 0.334 249 G C -1.165 173.674 174.900 -0.102 0.000 1.161 249 G CA -0.190 44.830 45.100 -0.134 0.000 0.935 249 G HN 0.026 nan 8.290 nan 0.000 0.488 250 I N -0.413 120.093 120.570 -0.106 0.000 2.994 250 I HA 0.669 4.839 4.170 -0.000 0.000 0.306 250 I C -0.089 175.979 176.117 -0.081 0.000 1.195 250 I CA -0.629 60.583 61.300 -0.147 0.000 1.001 250 I CB 2.605 40.387 38.000 -0.364 0.000 1.244 250 I HN 0.611 nan 8.210 nan 0.000 0.437 251 S N 2.052 117.727 115.700 -0.042 0.000 2.550 251 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 251 S C -1.904 172.735 174.600 0.064 0.000 1.145 251 S CA -0.573 57.634 58.200 0.012 0.000 0.852 251 S CB 1.605 64.827 63.200 0.035 0.000 1.119 251 S HN 0.756 nan 8.310 nan 0.000 0.465 252 D N 1.937 122.379 120.400 0.070 0.000 2.989 252 D HA 0.603 5.243 4.640 -0.000 0.000 0.284 252 D C 1.591 177.935 176.300 0.073 0.000 1.212 252 D CA 0.056 54.118 54.000 0.104 0.000 1.055 252 D CB 0.335 41.218 40.800 0.139 0.000 1.351 252 D HN 0.746 nan 8.370 nan 0.000 0.611 253 A N 0.233 123.094 122.820 0.069 0.000 1.894 253 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 253 A C 1.193 178.803 177.584 0.043 0.000 1.237 253 A CA 2.273 54.340 52.037 0.051 0.000 0.660 253 A CB -1.726 17.302 19.000 0.048 0.000 0.835 253 A HN 0.752 nan 8.150 nan 0.000 0.461 254 N N -0.309 118.416 118.700 0.043 0.000 2.327 254 N HA 0.327 5.067 4.740 -0.000 0.000 0.257 254 N C 0.744 176.274 175.510 0.033 0.000 1.281 254 N CA 0.036 53.106 53.050 0.035 0.000 0.942 254 N CB 0.314 38.820 38.487 0.031 0.000 1.199 254 N HN 0.291 nan 8.380 nan 0.000 0.532 255 G N -1.661 107.155 108.800 0.027 0.000 2.590 255 G HA2 0.384 4.344 3.960 -0.000 0.000 0.276 255 G HA3 0.384 4.344 3.960 -0.000 0.000 0.276 255 G C 0.105 175.019 174.900 0.023 0.000 1.337 255 G CA -0.118 44.998 45.100 0.026 0.000 1.030 255 G HN 0.706 nan 8.290 nan 0.000 0.534 256 G N -2.042 106.774 108.800 0.026 0.000 2.597 256 G HA2 0.549 4.509 3.960 -0.000 0.000 0.317 256 G HA3 0.549 4.509 3.960 -0.000 0.000 0.317 256 G C -1.132 173.783 174.900 0.025 0.000 1.230 256 G CA -0.866 44.246 45.100 0.019 0.000 0.996 256 G HN 0.528 nan 8.290 nan 0.000 0.490 257 L N 1.125 122.352 121.223 0.006 0.000 2.366 257 L HA 0.302 4.641 4.340 -0.000 0.000 0.266 257 L C -0.800 176.088 176.870 0.029 0.000 1.010 257 L CA -0.788 54.060 54.840 0.014 0.000 0.879 257 L CB 1.145 43.184 42.059 -0.034 0.000 1.228 257 L HN 0.605 nan 8.230 nan 0.000 0.439 258 Y N 4.195 124.481 120.300 -0.023 0.000 2.330 258 Y HA 0.283 4.832 4.550 -0.001 0.000 0.341 258 Y C 0.325 176.215 175.900 -0.017 0.000 1.278 258 Y CA 0.215 58.304 58.100 -0.017 0.000 1.453 258 Y CB 0.966 39.420 38.460 -0.009 0.000 1.342 258 Y HN 0.679 nan 8.280 nan 0.000 0.590 259 N N 4.282 122.696 118.700 -0.477 0.000 4.849 259 N HA 0.155 4.895 4.740 -0.000 0.000 0.165 259 N C -3.286 172.040 175.510 -0.306 0.000 1.128 259 N CA -0.956 51.977 53.050 -0.194 0.000 1.014 259 N CB 0.992 39.418 38.487 -0.101 0.000 1.597 259 N HN 0.189 nan 8.380 nan 0.000 0.955 260 P HA 0.174 nan 4.420 nan 0.000 0.291 260 P C -0.364 176.895 177.300 -0.068 0.000 1.287 260 P CA 0.921 63.966 63.100 -0.093 0.000 0.767 260 P CB 0.140 31.862 31.700 0.036 0.000 1.290 261 D N -5.073 115.301 120.400 -0.044 0.000 2.997 261 D HA -0.163 4.477 4.640 -0.000 0.000 0.226 261 D C 0.422 176.696 176.300 -0.042 0.000 1.189 261 D CA 1.301 55.279 54.000 -0.036 0.000 0.834 261 D CB -2.296 38.490 40.800 -0.024 0.000 1.105 261 D HN 0.885 nan 8.370 nan 0.000 0.415 262 G N -0.808 107.957 108.800 -0.057 0.000 3.421 262 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.656 262 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.656 262 G C -0.119 174.766 174.900 -0.026 0.000 1.007 262 G CA -0.321 44.760 45.100 -0.033 0.000 0.811 262 G HN 0.622 nan 8.290 nan 0.000 0.433 263 L N 1.635 122.826 121.223 -0.053 0.000 2.490 263 L HA 0.137 4.476 4.340 -0.000 0.000 0.274 263 L C 0.880 177.714 176.870 -0.059 0.000 1.201 263 L CA -0.152 54.649 54.840 -0.065 0.000 0.869 263 L CB 0.479 42.478 42.059 -0.100 0.000 1.123 263 L HN 0.606 nan 8.230 nan 0.000 0.484 264 D N 2.850 123.200 120.400 -0.083 0.000 2.374 264 D HA 0.115 4.755 4.640 -0.000 0.000 0.240 264 D C 1.024 177.230 176.300 -0.157 0.000 1.229 264 D CA -0.240 53.673 54.000 -0.146 0.000 0.895 264 D CB 0.704 41.418 40.800 -0.143 0.000 1.046 264 D HN 0.231 nan 8.370 nan 0.000 0.498 265 I N 5.301 125.649 120.570 -0.370 0.000 2.584 265 I HA -0.013 4.156 4.170 -0.000 0.000 0.255 265 I C -0.834 175.224 176.117 -0.099 0.000 1.145 265 I CA 0.194 61.369 61.300 -0.208 0.000 1.462 265 I CB -2.150 35.728 38.000 -0.203 0.000 1.102 265 I HN 0.353 nan 8.210 nan 0.000 0.433 266 P HA -0.202 nan 4.420 nan 0.000 0.215 266 P C 1.853 179.202 177.300 0.083 0.000 1.153 266 P CA 1.466 64.561 63.100 -0.008 0.000 0.853 266 P CB -0.226 31.480 31.700 0.010 0.000 0.788 267 Y N -0.227 120.031 120.300 -0.070 0.000 2.256 267 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 267 Y C 1.672 177.566 175.900 -0.010 0.000 1.155 267 Y CA 1.081 59.160 58.100 -0.036 0.000 1.203 267 Y CB -1.189 37.245 38.460 -0.044 0.000 0.980 267 Y HN -0.160 nan 8.280 nan 0.000 0.530 268 L N 0.737 122.021 121.223 0.102 0.000 2.873 268 L HA 0.003 4.343 4.340 -0.000 0.000 0.252 268 L C -0.627 176.333 176.870 0.149 0.000 1.266 268 L CA 0.138 55.039 54.840 0.101 0.000 1.111 268 L CB -0.484 41.619 42.059 0.074 0.000 1.440 268 L HN 0.047 nan 8.230 nan 0.000 0.427 288 N N 1.630 120.345 118.700 0.026 0.000 2.080 288 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 288 N C 1.536 177.063 175.510 0.029 0.000 1.036 288 N CA 1.692 54.760 53.050 0.030 0.000 0.846 288 N CB -0.114 38.390 38.487 0.030 0.000 1.015 288 N HN 0.673 nan 8.380 nan 0.000 0.423 289 E N 0.620 120.834 120.200 0.022 0.000 2.171 289 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 289 E C 1.712 178.322 176.600 0.016 0.000 0.997 289 E CA 0.936 57.347 56.400 0.019 0.000 0.810 289 E CB -0.097 29.612 29.700 0.015 0.000 0.738 289 E HN 0.501 nan 8.360 nan 0.000 0.467 290 E N 0.208 120.415 120.200 0.012 0.000 2.047 290 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 290 E C 2.036 178.640 176.600 0.007 0.000 0.987 290 E CA 0.718 57.117 56.400 -0.002 0.000 0.799 290 E CB -0.144 29.551 29.700 -0.008 0.000 0.752 290 E HN 0.258 nan 8.360 nan 0.000 0.449 291 L N 0.920 122.168 121.223 0.040 0.000 2.079 291 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 291 L C 2.439 179.359 176.870 0.083 0.000 1.081 291 L CA 1.008 55.901 54.840 0.088 0.000 0.752 291 L CB -0.237 41.876 42.059 0.089 0.000 0.896 291 L HN 0.355 nan 8.230 nan 0.000 0.433 292 L N -0.549 120.706 121.223 0.053 0.000 2.127 292 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 292 L C 1.975 178.870 176.870 0.042 0.000 1.089 292 L CA 1.396 56.263 54.840 0.046 0.000 0.757 292 L CB -0.320 41.759 42.059 0.033 0.000 0.899 292 L HN 0.350 nan 8.230 nan 0.000 0.434 293 E N -1.066 119.151 120.200 0.027 0.000 2.481 293 E HA 0.057 4.406 4.350 -0.000 0.000 0.198 293 E C 0.291 176.893 176.600 0.003 0.000 1.027 293 E CA -0.194 56.215 56.400 0.015 0.000 0.900 293 E CB 0.515 30.217 29.700 0.004 0.000 0.993 293 E HN 0.239 nan 8.360 nan 0.000 0.482 294 K N 1.306 121.712 120.400 0.012 0.000 2.155 294 K HA 0.165 4.485 4.320 -0.000 0.000 0.237 294 K C -0.104 176.567 176.600 0.119 0.000 1.040 294 K CA -0.393 55.876 56.287 -0.030 0.000 0.912 294 K CB 0.427 32.822 32.500 -0.174 0.000 1.137 294 K HN -0.113 nan 8.250 nan 0.000 0.498 295 D N -0.570 119.941 120.400 0.186 0.000 2.304 295 D HA 0.350 4.989 4.640 -0.000 0.000 0.247 295 D C -0.602 175.832 176.300 0.223 0.000 1.089 295 D CA 0.048 54.166 54.000 0.198 0.000 0.910 295 D CB 0.457 41.362 40.800 0.176 0.000 1.199 295 D HN 0.607 nan 8.370 nan 0.000 0.426 296 C N 1.311 120.683 119.300 0.121 0.000 2.969 296 C HA 0.243 4.703 4.460 -0.000 0.000 0.338 296 C C 0.358 175.383 174.990 0.058 0.000 1.217 296 C CA -0.831 58.233 59.018 0.077 0.000 1.146 296 C CB 0.332 28.118 27.740 0.075 0.000 1.366 296 C HN 0.538 nan 8.230 nan 0.000 0.488 297 D N 1.082 121.508 120.400 0.043 0.000 2.120 297 D HA 0.184 4.823 4.640 -0.000 0.000 0.202 297 D C 0.453 176.783 176.300 0.050 0.000 0.972 297 D CA 1.561 55.587 54.000 0.043 0.000 0.837 297 D CB 0.082 40.901 40.800 0.033 0.000 0.989 297 D HN 0.742 nan 8.370 nan 0.000 0.469 298 I N 1.040 121.640 120.570 0.050 0.000 2.466 298 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 298 I C -0.862 175.290 176.117 0.058 0.000 1.026 298 I CA -0.648 60.687 61.300 0.057 0.000 1.078 298 I CB 2.843 40.880 38.000 0.061 0.000 1.249 298 I HN -0.134 nan 8.210 nan 0.000 0.429 299 L N 7.355 128.614 121.223 0.060 0.000 2.287 299 L HA 0.591 4.930 4.340 -0.000 0.000 0.287 299 L C -1.023 175.884 176.870 0.062 0.000 1.022 299 L CA -0.629 54.246 54.840 0.060 0.000 0.814 299 L CB 1.782 43.874 42.059 0.055 0.000 1.217 299 L HN 0.473 nan 8.230 nan 0.000 0.420 300 V N 8.055 128.008 119.914 0.065 0.000 2.284 300 V HA 0.462 4.581 4.120 -0.000 0.000 0.274 300 V C -2.219 173.915 176.094 0.066 0.000 1.023 300 V CA -1.978 60.364 62.300 0.069 0.000 0.808 300 V CB 1.691 33.561 31.823 0.078 0.000 1.035 300 V HN 0.657 nan 8.190 nan 0.000 0.445 301 P HA 0.239 nan 4.420 nan 0.000 0.267 301 P C -0.352 176.982 177.300 0.057 0.000 1.200 301 P CA 0.317 63.449 63.100 0.054 0.000 0.772 301 P CB 0.674 32.401 31.700 0.046 0.000 0.855 302 A N 2.599 125.451 122.820 0.054 0.000 2.279 302 A HA 0.534 4.853 4.320 -0.000 0.000 0.303 302 A C 1.684 179.294 177.584 0.044 0.000 1.108 302 A CA 0.139 52.210 52.037 0.057 0.000 0.830 302 A CB -0.130 18.906 19.000 0.060 0.000 1.106 302 A HN 0.557 nan 8.150 nan 0.000 0.493 303 A N 0.846 123.692 122.820 0.043 0.000 2.096 303 A HA -0.183 4.137 4.320 -0.000 0.000 0.225 303 A C 1.083 178.677 177.584 0.016 0.000 1.192 303 A CA 2.215 54.268 52.037 0.027 0.000 0.679 303 A CB -1.397 17.618 19.000 0.024 0.000 0.821 303 A HN 1.479 nan 8.150 nan 0.000 0.484 304 I N -4.009 116.573 120.570 0.020 0.000 2.783 304 I HA 0.618 4.788 4.170 -0.000 0.000 0.312 304 I C 0.352 176.476 176.117 0.011 0.000 0.988 304 I CA -0.666 60.641 61.300 0.012 0.000 1.182 304 I CB 1.572 39.581 38.000 0.015 0.000 1.368 304 I HN -0.021 nan 8.210 nan 0.000 0.511 305 S N 1.785 117.486 115.700 0.003 0.000 2.641 305 S HA 0.161 4.630 4.470 -0.000 0.000 0.261 305 S C 0.352 174.956 174.600 0.007 0.000 1.257 305 S CA -0.396 57.804 58.200 0.001 0.000 0.983 305 S CB 0.061 63.255 63.200 -0.010 0.000 0.990 305 S HN 0.842 nan 8.310 nan 0.000 0.572 306 N N 1.088 119.792 118.700 0.006 0.000 2.691 306 N HA -0.201 4.539 4.740 -0.000 0.000 0.257 306 N C 0.408 175.924 175.510 0.011 0.000 0.966 306 N CA 0.643 53.698 53.050 0.008 0.000 0.810 306 N CB -0.843 37.647 38.487 0.005 0.000 0.932 306 N HN 0.561 nan 8.380 nan 0.000 0.546 307 Q N -0.793 119.016 119.800 0.014 0.000 2.451 307 Q HA 0.226 4.565 4.340 -0.000 0.000 0.206 307 Q C 0.375 176.384 176.000 0.015 0.000 0.947 307 Q CA 0.582 56.395 55.803 0.017 0.000 0.937 307 Q CB 0.580 29.331 28.738 0.023 0.000 1.025 307 Q HN 0.504 nan 8.270 nan 0.000 0.511 308 I N 0.348 120.925 120.570 0.011 0.000 2.569 308 I HA 0.325 4.495 4.170 -0.000 0.000 0.296 308 I C -0.399 175.715 176.117 -0.005 0.000 1.028 308 I CA -0.498 60.803 61.300 0.002 0.000 1.082 308 I CB 2.393 40.393 38.000 0.000 0.000 1.264 308 I HN -0.056 nan 8.210 nan 0.000 0.429 309 T N 1.082 115.626 114.554 -0.016 0.000 2.739 309 T HA 0.451 4.800 4.350 -0.000 0.000 0.303 309 T C 0.695 175.372 174.700 -0.039 0.000 1.389 309 T CA -0.204 61.886 62.100 -0.017 0.000 1.001 309 T CB 1.275 70.144 68.868 0.001 0.000 1.436 309 T HN 0.534 nan 8.240 nan 0.000 0.500 310 A N 0.727 123.534 122.820 -0.022 0.000 1.929 310 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 310 A C 1.120 178.727 177.584 0.037 0.000 1.211 310 A CA 1.523 53.557 52.037 -0.004 0.000 0.657 310 A CB -0.952 18.073 19.000 0.042 0.000 0.827 310 A HN 0.782 nan 8.150 nan 0.000 0.462 311 K N -0.218 120.209 120.400 0.044 0.000 2.267 311 K HA 0.469 4.789 4.320 -0.000 0.000 0.282 311 K C -0.547 176.070 176.600 0.029 0.000 1.078 311 K CA -0.236 56.089 56.287 0.063 0.000 0.903 311 K CB 0.972 33.501 32.500 0.048 0.000 1.111 311 K HN 0.403 nan 8.250 nan 0.000 0.475 312 N N -0.273 118.446 118.700 0.031 0.000 2.459 312 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 312 N C -0.072 175.416 175.510 -0.036 0.000 1.661 312 N CA 1.224 54.276 53.050 0.004 0.000 3.302 312 N CB -1.058 37.425 38.487 -0.006 0.000 1.502 312 N HN 0.688 nan 8.380 nan 0.000 1.128 313 A N 1.199 123.939 122.820 -0.134 0.000 2.475 313 A HA 0.326 4.646 4.320 -0.000 0.000 0.239 313 A C 0.970 178.338 177.584 -0.361 0.000 1.087 313 A CA 1.672 53.523 52.037 -0.309 0.000 0.779 313 A CB -0.277 18.430 19.000 -0.488 0.000 1.036 313 A HN 0.578 nan 8.150 nan 0.000 0.506 314 H N -0.152 118.924 119.070 0.009 0.000 4.843 314 H HA -0.182 4.373 4.556 -0.000 0.000 0.075 314 H C 1.043 176.375 175.328 0.008 0.000 0.584 314 H CA 1.771 57.823 56.048 0.007 0.000 1.038 314 H CB -1.518 28.247 29.762 0.004 0.000 0.452 314 H HN 0.744 nan 8.280 nan 0.000 0.765 315 N N 1.920 120.679 118.700 0.098 0.000 2.446 315 N HA 0.109 4.849 4.740 -0.000 0.000 0.179 315 N C 0.706 176.236 175.510 0.034 0.000 1.054 315 N CA 0.293 53.378 53.050 0.059 0.000 0.905 315 N CB 0.263 38.779 38.487 0.049 0.000 0.973 315 N HN 0.322 nan 8.380 nan 0.000 0.448 316 I N 1.349 121.932 120.570 0.022 0.000 2.598 316 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 316 I C 1.644 177.780 176.117 0.032 0.000 1.140 316 I CA 0.386 61.699 61.300 0.023 0.000 1.420 316 I CB 0.821 38.827 38.000 0.010 0.000 1.387 316 I HN -0.023 nan 8.210 nan 0.000 0.553 317 Q N 4.409 124.233 119.800 0.041 0.000 2.373 317 Q HA 0.288 4.627 4.340 -0.000 0.000 0.210 317 Q C 0.765 176.794 176.000 0.047 0.000 0.913 317 Q CA 0.015 55.844 55.803 0.044 0.000 0.911 317 Q CB 0.367 29.135 28.738 0.051 0.000 1.040 317 Q HN 0.853 nan 8.270 nan 0.000 0.521 318 A N 0.900 123.751 122.820 0.051 0.000 2.567 318 A HA 0.006 4.326 4.320 -0.000 0.000 0.240 318 A C 1.120 178.731 177.584 0.047 0.000 1.053 318 A CA 0.551 52.619 52.037 0.051 0.000 0.755 318 A CB 0.179 19.211 19.000 0.053 0.000 0.978 318 A HN 0.444 nan 8.150 nan 0.000 0.507 319 S N 1.919 117.649 115.700 0.049 0.000 2.515 319 S HA 0.137 4.606 4.470 -0.000 0.000 0.231 319 S C 0.400 175.039 174.600 0.064 0.000 0.987 319 S CA 0.771 59.003 58.200 0.053 0.000 0.936 319 S CB -0.372 62.859 63.200 0.052 0.000 0.766 319 S HN 0.581 nan 8.310 nan 0.000 0.528 320 I N 1.464 122.074 120.570 0.067 0.000 2.560 320 I HA 0.297 4.466 4.170 -0.000 0.000 0.283 320 I C -1.479 174.683 176.117 0.076 0.000 1.115 320 I CA -0.589 60.761 61.300 0.083 0.000 1.066 320 I CB 2.355 40.408 38.000 0.088 0.000 1.221 320 I HN -0.105 nan 8.210 nan 0.000 0.450 321 V N 7.253 127.210 119.914 0.073 0.000 2.334 321 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 321 V C -0.069 176.070 176.094 0.075 0.000 1.016 321 V CA -0.598 61.741 62.300 0.064 0.000 0.832 321 V CB 1.961 33.810 31.823 0.044 0.000 0.999 321 V HN 0.359 nan 8.190 nan 0.000 0.439 322 V N 6.020 125.983 119.914 0.081 0.000 2.311 322 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 322 V C 0.397 176.536 176.094 0.075 0.000 1.022 322 V CA -0.696 61.657 62.300 0.089 0.000 0.830 322 V CB 1.216 33.097 31.823 0.097 0.000 1.012 322 V HN 1.007 nan 8.190 nan 0.000 0.452 323 E N 4.522 124.763 120.200 0.069 0.000 2.223 323 E HA 0.329 4.678 4.350 -0.000 0.000 0.282 323 E C 0.455 177.097 176.600 0.070 0.000 1.046 323 E CA -0.702 55.737 56.400 0.065 0.000 0.857 323 E CB 1.070 30.805 29.700 0.059 0.000 1.055 323 E HN 0.486 nan 8.360 nan 0.000 0.409 324 R N 3.001 123.540 120.500 0.066 0.000 2.393 324 R HA 0.305 4.644 4.340 -0.000 0.000 0.244 324 R C -0.781 175.552 176.300 0.055 0.000 0.920 324 R CA 0.515 56.654 56.100 0.065 0.000 1.076 324 R CB 0.375 30.717 30.300 0.070 0.000 1.119 324 R HN 0.613 nan 8.270 nan 0.000 0.524 325 A N -0.596 122.256 122.820 0.053 0.000 2.567 325 A HA 0.446 4.766 4.320 -0.000 0.000 0.289 325 A C -1.451 176.159 177.584 0.044 0.000 1.177 325 A CA -0.921 51.139 52.037 0.039 0.000 0.694 325 A CB 0.893 19.909 19.000 0.027 0.000 1.292 325 A HN 0.323 nan 8.150 nan 0.000 0.425 326 N N -0.416 118.294 118.700 0.017 0.000 2.411 326 N HA 0.435 5.175 4.740 -0.000 0.000 0.259 326 N C 0.803 176.307 175.510 -0.010 0.000 1.103 326 N CA 1.339 54.389 53.050 0.001 0.000 0.954 326 N CB 0.540 38.980 38.487 -0.079 0.000 1.085 326 N HN 1.599 nan 8.380 nan 0.000 0.485 327 G N 3.803 112.616 108.800 0.022 0.000 2.141 327 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.231 327 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.231 327 G C -1.209 173.703 174.900 0.021 0.000 0.984 327 G CA 0.024 45.133 45.100 0.015 0.000 0.660 327 G HN 0.621 nan 8.290 nan 0.000 0.525 328 P HA 0.011 nan 4.420 nan 0.000 0.216 328 P C 0.777 178.091 177.300 0.023 0.000 1.153 328 P CA 1.407 64.522 63.100 0.025 0.000 0.848 328 P CB -0.102 31.617 31.700 0.032 0.000 0.787 329 T N 1.766 116.336 114.554 0.027 0.000 2.743 329 T HA 0.276 4.625 4.350 -0.000 0.000 0.293 329 T C 0.324 175.037 174.700 0.021 0.000 0.945 329 T CA -0.215 61.896 62.100 0.018 0.000 1.030 329 T CB 0.423 69.300 68.868 0.015 0.000 0.912 329 T HN -0.001 nan 8.240 nan 0.000 0.483 330 T N 3.267 117.828 114.554 0.012 0.000 2.748 330 T HA 0.142 4.492 4.350 -0.000 0.000 0.304 330 T C 2.166 176.876 174.700 0.017 0.000 1.041 330 T CA -0.595 61.514 62.100 0.015 0.000 1.033 330 T CB 0.295 69.167 68.868 0.007 0.000 0.995 330 T HN 0.612 nan 8.240 nan 0.000 0.536 331 I N -0.440 120.145 120.570 0.025 0.000 2.142 331 I HA -0.133 4.037 4.170 -0.000 0.000 0.240 331 I C 1.781 177.904 176.117 0.010 0.000 1.078 331 I CA 1.563 62.880 61.300 0.028 0.000 1.343 331 I CB -0.665 37.359 38.000 0.041 0.000 1.046 331 I HN 0.344 nan 8.210 nan 0.000 0.405 332 D N 1.893 122.297 120.400 0.007 0.000 2.116 332 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 332 D C 2.361 178.651 176.300 -0.017 0.000 0.998 332 D CA 2.170 56.170 54.000 -0.000 0.000 0.836 332 D CB -0.273 40.530 40.800 0.005 0.000 0.951 332 D HN 0.534 nan 8.370 nan 0.000 0.449 333 A N -0.016 122.790 122.820 -0.023 0.000 1.930 333 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 333 A C 2.426 179.983 177.584 -0.045 0.000 1.175 333 A CA 2.686 54.695 52.037 -0.048 0.000 0.627 333 A CB -1.329 17.647 19.000 -0.040 0.000 0.815 333 A HN 0.395 nan 8.150 nan 0.000 0.443 334 T N 0.602 115.140 114.554 -0.026 0.000 2.833 334 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 334 T C 1.884 176.563 174.700 -0.036 0.000 1.054 334 T CA 2.185 64.268 62.100 -0.029 0.000 1.135 334 T CB -0.480 68.375 68.868 -0.022 0.000 0.869 334 T HN 0.725 nan 8.240 nan 0.000 0.466 335 K N 0.433 120.815 120.400 -0.029 0.000 2.025 335 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 335 K C 2.135 178.717 176.600 -0.030 0.000 1.049 335 K CA 1.194 57.465 56.287 -0.027 0.000 0.933 335 K CB -0.456 32.035 32.500 -0.015 0.000 0.714 335 K HN 0.423 nan 8.250 nan 0.000 0.438 336 I N 1.172 121.717 120.570 -0.043 0.000 2.151 336 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 336 I C 2.118 178.203 176.117 -0.053 0.000 1.080 336 I CA 1.074 62.340 61.300 -0.058 0.000 1.339 336 I CB -0.306 37.605 38.000 -0.148 0.000 1.039 336 I HN 0.127 nan 8.210 nan 0.000 0.409 337 L N 0.494 121.683 121.223 -0.057 0.000 2.072 337 L HA -0.171 4.168 4.340 -0.000 0.000 0.205 337 L C 2.215 179.071 176.870 -0.024 0.000 1.079 337 L CA 1.740 56.556 54.840 -0.040 0.000 0.752 337 L CB -1.381 40.657 42.059 -0.034 0.000 0.906 337 L HN 0.314 nan 8.230 nan 0.000 0.436 338 N N 0.197 118.878 118.700 -0.032 0.000 2.043 338 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 338 N C 1.745 177.238 175.510 -0.027 0.000 1.037 338 N CA 1.715 54.742 53.050 -0.038 0.000 0.851 338 N CB -0.092 38.364 38.487 -0.051 0.000 1.027 338 N HN 0.370 nan 8.380 nan 0.000 0.422 339 E N -0.251 119.937 120.200 -0.020 0.000 2.086 339 E HA -0.245 4.104 4.350 -0.000 0.000 0.205 339 E C 1.933 178.535 176.600 0.003 0.000 1.027 339 E CA 1.479 57.875 56.400 -0.006 0.000 0.830 339 E CB -0.178 29.525 29.700 0.006 0.000 0.751 339 E HN 0.480 nan 8.360 nan 0.000 0.456 340 R N -0.862 119.642 120.500 0.007 0.000 2.307 340 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 340 R C 1.347 177.656 176.300 0.015 0.000 1.000 340 R CA 0.642 56.753 56.100 0.018 0.000 1.023 340 R CB 0.359 30.674 30.300 0.025 0.000 0.908 340 R HN 0.361 nan 8.270 nan 0.000 0.473 341 G N 0.973 109.776 108.800 0.006 0.000 2.159 341 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 341 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 341 G C 0.008 174.922 174.900 0.022 0.000 0.986 341 G CA 0.069 45.175 45.100 0.010 0.000 0.651 341 G HN 0.260 nan 8.290 nan 0.000 0.523 342 V N 1.518 121.444 119.914 0.020 0.000 2.488 342 V HA 0.628 4.748 4.120 -0.000 0.000 0.277 342 V C 0.780 176.892 176.094 0.031 0.000 1.046 342 V CA -0.777 61.542 62.300 0.031 0.000 0.986 342 V CB 1.179 33.017 31.823 0.026 0.000 0.989 342 V HN 0.579 nan 8.190 nan 0.000 0.475 343 L N 8.401 129.661 121.223 0.063 0.000 2.454 343 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 343 L C -0.163 176.750 176.870 0.071 0.000 1.139 343 L CA 0.454 55.344 54.840 0.084 0.000 0.911 343 L CB 0.339 42.502 42.059 0.173 0.000 1.262 343 L HN 0.668 nan 8.230 nan 0.000 0.453 344 L N 7.119 128.357 121.223 0.025 0.000 2.302 344 L HA 0.252 4.592 4.340 -0.000 0.000 0.285 344 L C -0.554 176.318 176.870 0.003 0.000 1.090 344 L CA -0.411 54.439 54.840 0.017 0.000 0.866 344 L CB 0.988 43.041 42.059 -0.010 0.000 1.244 344 L HN 0.274 nan 8.230 nan 0.000 0.435 345 V N 7.992 127.935 119.914 0.050 0.000 2.400 345 V HA 0.124 4.244 4.120 -0.000 0.000 0.263 345 V C -1.643 174.468 176.094 0.028 0.000 1.026 345 V CA -1.029 61.300 62.300 0.048 0.000 1.077 345 V CB -0.038 31.886 31.823 0.169 0.000 1.054 345 V HN 0.669 nan 8.190 nan 0.000 0.477 346 P HA 0.128 nan 4.420 nan 0.000 0.274 346 P C 0.442 177.769 177.300 0.045 0.000 1.246 346 P CA -0.212 62.885 63.100 -0.006 0.000 0.795 346 P CB 1.311 32.959 31.700 -0.086 0.000 1.006 347 D N 0.579 121.038 120.400 0.098 0.000 2.123 347 D HA -0.128 4.511 4.640 -0.000 0.000 0.200 347 D C 1.823 178.208 176.300 0.141 0.000 0.976 347 D CA 0.602 54.678 54.000 0.127 0.000 0.831 347 D CB -0.619 40.272 40.800 0.151 0.000 0.974 347 D HN 0.295 nan 8.370 nan 0.000 0.469 348 I N -0.189 120.485 120.570 0.173 0.000 2.381 348 I HA -0.250 3.920 4.170 -0.000 0.000 0.255 348 I C 1.866 177.995 176.117 0.019 0.000 1.140 348 I CA 0.969 62.320 61.300 0.084 0.000 1.404 348 I CB 0.066 37.992 38.000 -0.124 0.000 1.075 348 I HN 0.207 nan 8.210 nan 0.000 0.433 349 L N 0.021 121.254 121.223 0.016 0.000 2.253 349 L HA 0.255 4.595 4.340 -0.000 0.000 0.205 349 L C 2.347 179.251 176.870 0.057 0.000 1.078 349 L CA 1.669 56.520 54.840 0.018 0.000 0.805 349 L CB -0.655 41.399 42.059 -0.007 0.000 0.963 349 L HN 0.089 nan 8.230 nan 0.000 0.459 350 A N -0.504 122.360 122.820 0.072 0.000 1.969 350 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 350 A C 2.234 179.857 177.584 0.065 0.000 1.169 350 A CA 1.527 53.615 52.037 0.085 0.000 0.635 350 A CB -0.894 18.159 19.000 0.088 0.000 0.810 350 A HN 0.618 nan 8.150 nan 0.000 0.445 351 S N -0.876 114.862 115.700 0.063 0.000 2.605 351 S HA 0.454 4.924 4.470 -0.000 0.000 0.217 351 S C 1.410 176.030 174.600 0.034 0.000 0.958 351 S CA 0.554 58.783 58.200 0.049 0.000 0.919 351 S CB -0.008 63.230 63.200 0.062 0.000 0.780 351 S HN 0.720 nan 8.310 nan 0.000 0.507 352 A N 1.205 124.043 122.820 0.030 0.000 2.239 352 A HA 0.410 4.729 4.320 -0.000 0.000 0.209 352 A C 2.024 179.601 177.584 -0.011 0.000 1.171 352 A CA 0.693 52.736 52.037 0.010 0.000 0.768 352 A CB -1.162 17.841 19.000 0.006 0.000 0.790 352 A HN 0.624 nan 8.150 nan 0.000 0.478 353 G N -0.029 108.766 108.800 -0.007 0.000 2.422 353 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 353 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 353 G C 1.444 176.315 174.900 -0.048 0.000 1.140 353 G CA 1.086 46.170 45.100 -0.026 0.000 0.775 353 G HN 0.587 nan 8.290 nan 0.000 0.545 354 G N 0.689 109.469 108.800 -0.034 0.000 2.480 354 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.216 354 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.216 354 G C 1.769 176.644 174.900 -0.041 0.000 1.200 354 G CA 1.251 46.328 45.100 -0.038 0.000 0.782 354 G HN 0.283 nan 8.290 nan 0.000 0.554 355 V N 1.028 120.925 119.914 -0.029 0.000 2.392 355 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 355 V C 3.176 179.251 176.094 -0.031 0.000 1.059 355 V CA 2.368 64.659 62.300 -0.016 0.000 1.051 355 V CB -0.801 31.020 31.823 -0.004 0.000 0.658 355 V HN 0.420 nan 8.190 nan 0.000 0.455 356 T N 0.313 114.804 114.554 -0.106 0.000 2.821 356 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 356 T C 1.868 176.268 174.700 -0.499 0.000 1.046 356 T CA 1.747 63.691 62.100 -0.261 0.000 1.139 356 T CB -0.172 68.529 68.868 -0.277 0.000 0.871 356 T HN 0.552 nan 8.240 nan 0.000 0.454 357 V N 1.051 120.792 119.914 -0.289 0.000 2.951 357 V HA -0.001 4.119 4.120 -0.000 0.000 0.255 357 V C 2.475 178.554 176.094 -0.025 0.000 1.088 357 V CA 1.449 63.647 62.300 -0.170 0.000 1.109 357 V CB -0.946 30.885 31.823 0.013 0.000 0.724 357 V HN 0.533 nan 8.190 nan 0.000 0.471 358 S N 0.213 115.910 115.700 -0.005 0.000 2.383 358 S HA -0.255 4.214 4.470 -0.000 0.000 0.227 358 S C 2.050 176.758 174.600 0.180 0.000 1.026 358 S CA 1.479 59.712 58.200 0.056 0.000 0.981 358 S CB -1.059 62.151 63.200 0.018 0.000 0.818 358 S HN 0.792 nan 8.310 nan 0.000 0.472 359 Y N 1.982 122.336 120.300 0.090 0.000 2.181 359 Y HA -0.026 4.524 4.550 -0.001 0.000 0.288 359 Y C 1.711 177.825 175.900 0.356 0.000 1.146 359 Y CA 1.163 59.401 58.100 0.230 0.000 1.164 359 Y CB -0.765 37.716 38.460 0.035 0.000 0.982 359 Y HN 0.232 nan 8.280 nan 0.000 0.515 360 F N 1.094 120.942 119.950 -0.169 0.000 2.216 360 F HA -0.103 4.424 4.527 -0.001 0.000 0.300 360 F C 2.569 178.127 175.800 -0.404 0.000 1.085 360 F CA 1.312 59.105 58.000 -0.345 0.000 1.326 360 F CB -1.273 37.682 39.000 -0.074 0.000 1.027 360 F HN 0.244 nan 8.300 nan 0.000 0.497 361 E N -0.630 119.585 120.200 0.025 0.000 2.058 361 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 361 E C 2.255 178.863 176.600 0.014 0.000 0.997 361 E CA 1.740 58.134 56.400 -0.010 0.000 0.801 361 E CB -0.510 29.223 29.700 0.055 0.000 0.746 361 E HN 0.454 nan 8.360 nan 0.000 0.450 362 W N 0.742 121.996 121.300 -0.076 0.000 2.335 362 W HA -0.242 4.418 4.660 -0.001 0.000 0.311 362 W C 2.030 178.485 176.519 -0.107 0.000 1.213 362 W CA 1.785 59.119 57.345 -0.017 0.000 1.274 362 W CB -0.532 29.024 29.460 0.161 0.000 1.148 362 W HN -0.073 nan 8.180 nan 0.000 0.498 363 V N 1.027 120.850 119.914 -0.152 0.000 2.332 363 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 363 V C 2.274 178.079 176.094 -0.482 0.000 1.055 363 V CA 2.493 64.561 62.300 -0.387 0.000 1.038 363 V CB -1.092 30.571 31.823 -0.266 0.000 0.651 363 V HN 0.325 nan 8.190 nan 0.000 0.450 364 Q N -0.263 119.145 119.800 -0.653 0.000 2.119 364 Q HA -0.171 4.168 4.340 -0.000 0.000 0.201 364 Q C 2.224 177.826 176.000 -0.664 0.000 0.972 364 Q CA 1.503 56.794 55.803 -0.852 0.000 0.847 364 Q CB -0.254 27.799 28.738 -1.141 0.000 0.903 364 Q HN 0.645 nan 8.270 nan 0.000 0.433 365 N N 0.874 119.350 118.700 -0.374 0.000 2.069 365 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 365 N C 1.385 176.749 175.510 -0.243 0.000 1.031 365 N CA 1.135 54.076 53.050 -0.182 0.000 0.852 365 N CB -0.505 37.946 38.487 -0.060 0.000 1.018 365 N HN 0.259 nan 8.380 nan 0.000 0.423 366 N N 1.334 119.789 118.700 -0.407 0.000 2.104 366 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 366 N C 1.664 177.042 175.510 -0.221 0.000 1.024 366 N CA 0.944 53.773 53.050 -0.367 0.000 0.853 366 N CB -0.321 37.836 38.487 -0.549 0.000 1.008 366 N HN 0.496 nan 8.380 nan 0.000 0.424 367 Q N -0.534 119.130 119.800 -0.228 0.000 2.230 367 Q HA 0.072 4.411 4.340 -0.000 0.000 0.202 367 Q C 0.687 176.629 176.000 -0.096 0.000 0.963 367 Q CA 0.651 56.373 55.803 -0.134 0.000 0.866 367 Q CB 0.066 28.746 28.738 -0.096 0.000 0.931 367 Q HN 0.476 nan 8.270 nan 0.000 0.452 368 G N 0.758 109.469 108.800 -0.147 0.000 2.249 368 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.273 368 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.273 368 G C -0.680 174.187 174.900 -0.055 0.000 1.036 368 G CA 0.664 45.735 45.100 -0.048 0.000 0.824 368 G HN 0.374 nan 8.290 nan 0.000 0.504 369 Y N -0.468 119.500 120.300 -0.554 0.000 2.421 369 Y HA 0.633 5.183 4.550 -0.001 0.000 0.339 369 Y C -0.868 174.584 175.900 -0.746 0.000 0.996 369 Y CA -2.123 55.748 58.100 -0.381 0.000 1.046 369 Y CB 1.278 39.671 38.460 -0.111 0.000 1.226 369 Y HN 0.152 nan 8.280 nan 0.000 0.445 370 Y N 4.437 124.349 120.300 -0.646 0.000 2.352 370 Y HA 0.402 4.952 4.550 -0.001 0.000 0.339 370 Y C -0.846 174.845 175.900 -0.348 0.000 0.992 370 Y CA -0.840 56.973 58.100 -0.479 0.000 1.100 370 Y CB 1.072 39.357 38.460 -0.291 0.000 1.192 370 Y HN 0.493 nan 8.280 nan 0.000 0.458 371 W N 1.691 122.863 121.300 -0.214 0.000 2.381 371 W HA 0.431 5.091 4.660 -0.000 0.000 0.329 371 W C 0.276 176.741 176.519 -0.090 0.000 1.157 371 W CA -1.819 55.416 57.345 -0.183 0.000 1.240 371 W CB 1.033 30.400 29.460 -0.155 0.000 1.199 371 W HN 0.524 nan 8.180 nan 0.000 0.579 372 S N -0.004 115.786 115.700 0.151 0.000 2.579 372 S HA -0.036 4.434 4.470 -0.000 0.000 0.275 372 S C 1.070 175.734 174.600 0.106 0.000 1.345 372 S CA -0.038 58.215 58.200 0.089 0.000 1.031 372 S CB 1.212 64.442 63.200 0.049 0.000 0.892 372 S HN 0.588 nan 8.310 nan 0.000 0.529 373 E N 0.753 121.001 120.200 0.080 0.000 2.147 373 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 373 E C 1.879 178.525 176.600 0.077 0.000 1.005 373 E CA 1.619 58.068 56.400 0.080 0.000 0.810 373 E CB -0.124 29.610 29.700 0.057 0.000 0.736 373 E HN 0.859 nan 8.360 nan 0.000 0.460 374 E N 0.312 120.545 120.200 0.055 0.000 2.051 374 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 374 E C 1.888 178.499 176.600 0.018 0.000 0.991 374 E CA 1.343 57.767 56.400 0.039 0.000 0.799 374 E CB 0.017 29.732 29.700 0.025 0.000 0.748 374 E HN 0.367 nan 8.360 nan 0.000 0.449 375 E N -0.028 120.171 120.200 -0.002 0.000 2.085 375 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 375 E C 2.223 178.790 176.600 -0.056 0.000 0.994 375 E CA 1.535 57.883 56.400 -0.086 0.000 0.801 375 E CB -0.007 29.594 29.700 -0.166 0.000 0.743 375 E HN 0.128 nan 8.360 nan 0.000 0.453 376 V N 1.395 121.366 119.914 0.094 0.000 2.343 376 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 376 V C 2.332 178.540 176.094 0.190 0.000 1.051 376 V CA 1.872 64.291 62.300 0.200 0.000 1.036 376 V CB -0.854 31.139 31.823 0.282 0.000 0.654 376 V HN 0.340 nan 8.190 nan 0.000 0.451 377 A N -0.451 122.446 122.820 0.128 0.000 1.858 377 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 377 A C 2.312 179.954 177.584 0.097 0.000 1.190 377 A CA 1.976 54.083 52.037 0.117 0.000 0.617 377 A CB -0.598 18.455 19.000 0.089 0.000 0.827 377 A HN 0.590 nan 8.150 nan 0.000 0.443 378 E N 0.007 120.234 120.200 0.045 0.000 2.049 378 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 378 E C 1.982 178.597 176.600 0.025 0.000 1.007 378 E CA 1.834 58.241 56.400 0.012 0.000 0.809 378 E CB -0.135 29.540 29.700 -0.041 0.000 0.749 378 E HN 0.643 nan 8.360 nan 0.000 0.450 379 K N 0.418 120.812 120.400 -0.009 0.000 2.148 379 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 379 K C 2.284 179.102 176.600 0.364 0.000 1.050 379 K CA 0.651 56.954 56.287 0.027 0.000 0.942 379 K CB -0.107 32.151 32.500 -0.404 0.000 0.724 379 K HN 0.224 nan 8.250 nan 0.000 0.446 380 L N 1.138 122.625 121.223 0.440 0.000 2.027 380 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 380 L C 2.653 179.641 176.870 0.197 0.000 1.074 380 L CA 1.363 56.432 54.840 0.381 0.000 0.745 380 L CB -0.233 42.006 42.059 0.300 0.000 0.898 380 L HN 0.158 nan 8.230 nan 0.000 0.433 381 R N -0.394 120.190 120.500 0.140 0.000 2.097 381 R HA -0.247 4.092 4.340 -0.000 0.000 0.236 381 R C 2.530 178.880 176.300 0.083 0.000 1.135 381 R CA 2.229 58.379 56.100 0.084 0.000 0.934 381 R CB -0.597 29.738 30.300 0.059 0.000 0.846 381 R HN 0.364 nan 8.270 nan 0.000 0.431 382 S N -0.635 115.121 115.700 0.093 0.000 2.387 382 S HA -0.124 4.345 4.470 -0.000 0.000 0.230 382 S C 1.867 176.530 174.600 0.106 0.000 1.035 382 S CA 1.671 59.920 58.200 0.082 0.000 1.014 382 S CB -0.212 63.031 63.200 0.070 0.000 0.836 382 S HN 0.287 nan 8.310 nan 0.000 0.466 383 V N 1.901 121.906 119.914 0.153 0.000 2.488 383 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 383 V C 2.556 178.712 176.094 0.104 0.000 1.046 383 V CA 1.493 63.879 62.300 0.142 0.000 1.053 383 V CB -0.488 31.444 31.823 0.182 0.000 0.679 383 V HN 0.497 nan 8.190 nan 0.000 0.458 384 M N -0.577 119.082 119.600 0.099 0.000 2.156 384 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 384 M C 2.328 178.695 176.300 0.111 0.000 1.067 384 M CA 1.401 56.757 55.300 0.093 0.000 1.131 384 M CB -0.977 31.667 32.600 0.073 0.000 1.368 384 M HN 0.255 nan 8.290 nan 0.000 0.416 385 V N -0.047 119.910 119.914 0.072 0.000 2.252 385 V HA -0.297 3.822 4.120 -0.000 0.000 0.249 385 V C 2.664 178.822 176.094 0.107 0.000 1.056 385 V CA 2.308 64.640 62.300 0.053 0.000 1.022 385 V CB -1.031 30.801 31.823 0.015 0.000 0.641 385 V HN 0.511 nan 8.190 nan 0.000 0.445 386 S N -0.421 115.334 115.700 0.092 0.000 2.368 386 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 386 S C 2.139 176.801 174.600 0.104 0.000 1.030 386 S CA 2.084 60.337 58.200 0.089 0.000 0.999 386 S CB -0.278 62.966 63.200 0.073 0.000 0.844 386 S HN 0.679 nan 8.310 nan 0.000 0.459 387 S N 0.416 116.181 115.700 0.109 0.000 2.406 387 S HA 0.047 4.516 4.470 -0.000 0.000 0.228 387 S C 1.376 176.045 174.600 0.116 0.000 1.020 387 S CA 0.827 59.080 58.200 0.088 0.000 0.965 387 S CB -0.529 62.709 63.200 0.064 0.000 0.798 387 S HN 0.627 nan 8.310 nan 0.000 0.488 388 F N 2.867 122.830 119.950 0.021 0.000 2.026 388 F HA -0.164 4.363 4.527 -0.001 0.000 0.296 388 F C 2.581 178.413 175.800 0.053 0.000 1.133 388 F CA 1.700 59.718 58.000 0.030 0.000 1.188 388 F CB -0.252 38.749 39.000 0.002 0.000 0.968 388 F HN 0.014 nan 8.300 nan 0.000 0.476 389 E N 0.170 120.572 120.200 0.336 0.000 2.068 389 E HA -0.254 4.096 4.350 -0.000 0.000 0.207 389 E C 2.169 178.853 176.600 0.140 0.000 1.032 389 E CA 2.370 58.888 56.400 0.195 0.000 0.839 389 E CB -1.049 28.728 29.700 0.129 0.000 0.758 389 E HN 0.433 nan 8.360 nan 0.000 0.457 390 T N 1.335 115.947 114.554 0.097 0.000 2.635 390 T HA -0.162 4.187 4.350 -0.000 0.000 0.267 390 T C 2.172 176.897 174.700 0.040 0.000 1.040 390 T CA 1.711 63.850 62.100 0.064 0.000 1.156 390 T CB -0.325 68.570 68.868 0.045 0.000 0.863 390 T HN 0.157 nan 8.240 nan 0.000 0.430 391 I N -0.512 120.054 120.570 -0.005 0.000 2.315 391 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 391 I C 2.223 178.302 176.117 -0.063 0.000 1.117 391 I CA 1.138 62.400 61.300 -0.063 0.000 1.404 391 I CB -0.341 37.579 38.000 -0.133 0.000 1.071 391 I HN 0.208 nan 8.210 nan 0.000 0.419 392 Y N 1.667 121.844 120.300 -0.205 0.000 2.114 392 Y HA -0.348 4.202 4.550 -0.001 0.000 0.284 392 Y C 2.689 178.551 175.900 -0.064 0.000 1.143 392 Y CA 1.713 59.709 58.100 -0.175 0.000 1.135 392 Y CB -0.066 38.294 38.460 -0.166 0.000 0.980 392 Y HN 0.084 nan 8.280 nan 0.000 0.499 393 Q N -0.358 119.554 119.800 0.186 0.000 2.135 393 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 393 Q C 2.256 178.281 176.000 0.042 0.000 0.981 393 Q CA 2.324 58.192 55.803 0.109 0.000 0.856 393 Q CB -0.894 27.912 28.738 0.113 0.000 0.902 393 Q HN 0.466 nan 8.270 nan 0.000 0.425 394 T N 0.167 114.748 114.554 0.045 0.000 2.857 394 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 394 T C 1.730 176.471 174.700 0.069 0.000 1.048 394 T CA 1.046 63.203 62.100 0.097 0.000 1.139 394 T CB -0.305 68.589 68.868 0.043 0.000 0.874 394 T HN 0.395 nan 8.240 nan 0.000 0.455 395 A N 1.853 124.641 122.820 -0.052 0.000 1.851 395 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 395 A C 2.692 180.222 177.584 -0.090 0.000 1.195 395 A CA 1.973 53.948 52.037 -0.103 0.000 0.622 395 A CB -1.351 17.519 19.000 -0.216 0.000 0.831 395 A HN 0.492 nan 8.150 nan 0.000 0.444 396 A N -0.882 121.849 122.820 -0.148 0.000 1.892 396 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 396 A C 2.509 180.053 177.584 -0.068 0.000 1.188 396 A CA 2.981 54.945 52.037 -0.122 0.000 0.631 396 A CB -1.429 17.494 19.000 -0.128 0.000 0.822 396 A HN 0.827 nan 8.150 nan 0.000 0.447 397 T N -2.990 111.533 114.554 -0.050 0.000 2.942 397 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 397 T C 1.663 176.230 174.700 -0.221 0.000 1.062 397 T CA 1.481 63.508 62.100 -0.122 0.000 1.139 397 T CB -0.519 68.263 68.868 -0.142 0.000 0.883 397 T HN 0.622 nan 8.240 nan 0.000 0.468 398 H N 0.749 119.791 119.070 -0.048 0.000 2.563 398 H HA 0.305 4.861 4.556 -0.000 0.000 0.264 398 H C 0.339 175.639 175.328 -0.047 0.000 0.957 398 H CA 0.366 56.389 56.048 -0.043 0.000 1.173 398 H CB 0.228 29.966 29.762 -0.039 0.000 1.420 398 H HN 0.418 nan 8.280 nan 0.000 0.551 399 K N 0.520 120.936 120.400 0.026 0.000 3.549 399 K HA -0.123 4.196 4.320 -0.000 0.000 0.275 399 K C -0.857 175.741 176.600 -0.003 0.000 1.060 399 K CA 0.438 56.719 56.287 -0.009 0.000 0.812 399 K CB -1.423 31.066 32.500 -0.018 0.000 1.374 399 K HN 0.212 nan 8.250 nan 0.000 0.455 400 V N -2.585 117.318 119.914 -0.018 0.000 3.159 400 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 400 V C 0.063 176.110 176.094 -0.079 0.000 1.190 400 V CA -0.921 61.356 62.300 -0.039 0.000 1.037 400 V CB 1.959 33.761 31.823 -0.034 0.000 1.060 400 V HN 0.338 nan 8.190 nan 0.000 0.437 401 D N 2.211 122.559 120.400 -0.087 0.000 2.361 401 D HA 0.036 4.676 4.640 -0.000 0.000 0.239 401 D C 1.016 177.223 176.300 -0.155 0.000 1.200 401 D CA -0.522 53.409 54.000 -0.115 0.000 0.915 401 D CB 1.030 41.772 40.800 -0.098 0.000 1.170 401 D HN 0.488 nan 8.370 nan 0.000 0.444 402 M N 0.218 119.715 119.600 -0.172 0.000 2.202 402 M HA -0.141 4.338 4.480 -0.000 0.000 0.262 402 M C 2.190 178.339 176.300 -0.252 0.000 1.063 402 M CA 1.273 56.451 55.300 -0.203 0.000 1.097 402 M CB -0.858 31.633 32.600 -0.182 0.000 1.382 402 M HN 0.564 nan 8.290 nan 0.000 0.413 403 R N 0.171 120.500 120.500 -0.286 0.000 2.075 403 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 403 R C 2.197 178.061 176.300 -0.727 0.000 1.114 403 R CA 0.731 56.541 56.100 -0.484 0.000 0.972 403 R CB -0.155 29.907 30.300 -0.397 0.000 0.869 403 R HN 0.321 nan 8.270 nan 0.000 0.437 404 L N 0.491 121.463 121.223 -0.420 0.000 2.141 404 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 404 L C 2.266 179.019 176.870 -0.196 0.000 1.094 404 L CA 1.358 56.039 54.840 -0.264 0.000 0.763 404 L CB -0.387 41.610 42.059 -0.103 0.000 0.908 404 L HN 0.272 nan 8.230 nan 0.000 0.437 405 A N -0.113 122.586 122.820 -0.201 0.000 1.902 405 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 405 A C 2.458 179.954 177.584 -0.148 0.000 1.181 405 A CA 1.611 53.556 52.037 -0.154 0.000 0.623 405 A CB -0.742 18.172 19.000 -0.144 0.000 0.818 405 A HN 0.518 nan 8.150 nan 0.000 0.443 406 A N -1.178 121.514 122.820 -0.213 0.000 1.940 406 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 406 A C 2.128 179.676 177.584 -0.059 0.000 1.176 406 A CA 1.538 53.471 52.037 -0.174 0.000 0.631 406 A CB -0.874 17.982 19.000 -0.240 0.000 0.814 406 A HN 0.711 nan 8.150 nan 0.000 0.446 407 Y N -1.165 119.038 120.300 -0.161 0.000 2.263 407 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 407 Y C 2.678 178.496 175.900 -0.136 0.000 1.130 407 Y CA 0.914 58.907 58.100 -0.178 0.000 1.179 407 Y CB -0.315 38.056 38.460 -0.149 0.000 0.998 407 Y HN 0.226 nan 8.280 nan 0.000 0.532 408 M N -0.249 119.372 119.600 0.034 0.000 2.086 408 M HA -0.206 4.273 4.480 -0.000 0.000 0.261 408 M C 2.531 178.813 176.300 -0.029 0.000 1.067 408 M CA 2.222 57.504 55.300 -0.029 0.000 1.116 408 M CB -0.553 31.974 32.600 -0.121 0.000 1.348 408 M HN 0.214 nan 8.290 nan 0.000 0.407 409 T N -0.712 113.819 114.554 -0.039 0.000 2.962 409 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 409 T C 1.704 176.388 174.700 -0.028 0.000 1.088 409 T CA 1.557 63.640 62.100 -0.027 0.000 1.127 409 T CB -0.581 68.271 68.868 -0.027 0.000 0.883 409 T HN 0.503 nan 8.240 nan 0.000 0.493 410 G N 1.611 110.390 108.800 -0.035 0.000 2.402 410 G HA2 0.016 3.976 3.960 -0.000 0.000 0.216 410 G HA3 0.016 3.976 3.960 -0.000 0.000 0.216 410 G C 1.342 176.215 174.900 -0.045 0.000 1.162 410 G CA 1.080 46.147 45.100 -0.055 0.000 0.777 410 G HN 0.680 nan 8.290 nan 0.000 0.539 411 I N -1.294 119.255 120.570 -0.035 0.000 3.645 411 I HA 0.342 4.512 4.170 -0.000 0.000 0.300 411 I C 2.196 178.291 176.117 -0.037 0.000 1.260 411 I CA -0.250 61.033 61.300 -0.029 0.000 1.365 411 I CB -0.262 37.720 38.000 -0.030 0.000 1.077 411 I HN -0.038 nan 8.210 nan 0.000 0.439 412 R N 2.044 122.537 120.500 -0.011 0.000 2.112 412 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 412 R C 1.980 178.286 176.300 0.010 0.000 1.137 412 R CA 1.896 58.010 56.100 0.024 0.000 0.944 412 R CB -0.043 30.281 30.300 0.040 0.000 0.857 412 R HN 0.271 nan 8.270 nan 0.000 0.435 413 K N 0.047 120.447 120.400 -0.001 0.000 2.026 413 K HA -0.053 4.266 4.320 -0.000 0.000 0.208 413 K C 2.156 178.740 176.600 -0.027 0.000 1.048 413 K CA 1.571 57.858 56.287 -0.001 0.000 0.929 413 K CB -0.614 31.878 32.500 -0.013 0.000 0.713 413 K HN 0.106 nan 8.250 nan 0.000 0.439 414 S N 1.294 116.966 115.700 -0.047 0.000 2.382 414 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 414 S C 2.148 176.673 174.600 -0.124 0.000 1.027 414 S CA 1.234 59.387 58.200 -0.078 0.000 0.991 414 S CB -0.267 62.898 63.200 -0.058 0.000 0.823 414 S HN 0.490 nan 8.310 nan 0.000 0.469 415 A N 1.558 124.292 122.820 -0.144 0.000 1.873 415 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 415 A C 2.000 179.478 177.584 -0.178 0.000 1.186 415 A CA 1.394 53.267 52.037 -0.273 0.000 0.616 415 A CB -0.579 18.125 19.000 -0.494 0.000 0.823 415 A HN 0.518 nan 8.150 nan 0.000 0.442 416 E N -0.140 120.034 120.200 -0.043 0.000 2.077 416 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 416 E C 2.312 178.933 176.600 0.034 0.000 0.989 416 E CA 0.989 57.403 56.400 0.023 0.000 0.800 416 E CB -0.321 29.442 29.700 0.104 0.000 0.746 416 E HN 0.601 nan 8.360 nan 0.000 0.452 417 A N 0.898 123.725 122.820 0.011 0.000 1.908 417 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 417 A C 2.345 179.766 177.584 -0.271 0.000 1.181 417 A CA 1.891 53.896 52.037 -0.053 0.000 0.627 417 A CB -0.554 18.372 19.000 -0.123 0.000 0.818 417 A HN 0.133 nan 8.150 nan 0.000 0.445 418 S N -1.031 114.454 115.700 -0.358 0.000 2.383 418 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 418 S C 2.180 176.591 174.600 -0.314 0.000 1.026 418 S CA 0.835 58.708 58.200 -0.546 0.000 0.981 418 S CB -0.306 62.763 63.200 -0.217 0.000 0.818 418 S HN 0.484 nan 8.310 nan 0.000 0.472 419 R N 0.371 120.769 120.500 -0.169 0.000 2.070 419 R HA -0.015 4.325 4.340 -0.000 0.000 0.233 419 R C 1.889 178.123 176.300 -0.109 0.000 1.137 419 R CA 1.380 57.408 56.100 -0.121 0.000 0.945 419 R CB -0.869 29.334 30.300 -0.162 0.000 0.845 419 R HN 0.405 nan 8.270 nan 0.000 0.430 420 F N 0.835 120.714 119.950 -0.118 0.000 2.216 420 F HA -0.106 4.421 4.527 -0.001 0.000 0.300 420 F C 2.389 178.109 175.800 -0.133 0.000 1.085 420 F CA 1.241 59.181 58.000 -0.100 0.000 1.326 420 F CB -0.151 38.792 39.000 -0.095 0.000 1.027 420 F HN -0.050 nan 8.300 nan 0.000 0.497 421 R N -0.203 120.247 120.500 -0.084 0.000 2.307 421 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 421 R C 1.370 177.663 176.300 -0.011 0.000 1.000 421 R CA 0.793 56.790 56.100 -0.171 0.000 1.023 421 R CB -0.506 29.452 30.300 -0.570 0.000 0.908 421 R HN 0.380 nan 8.270 nan 0.000 0.473 422 G N 0.154 108.968 108.800 0.023 0.000 2.142 422 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 422 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 422 G C 0.190 175.269 174.900 0.298 0.000 1.015 422 G CA -0.062 45.124 45.100 0.143 0.000 0.716 422 G HN 0.293 nan 8.290 nan 0.000 0.508 423 W N -0.454 120.859 121.300 0.022 0.000 2.494 423 W HA 0.469 5.129 4.660 -0.000 0.000 0.286 423 W C 1.370 177.889 176.519 0.001 0.000 1.218 423 W CA 0.895 58.243 57.345 0.006 0.000 1.313 423 W CB -0.589 28.867 29.460 -0.007 0.000 1.105 423 W HN 0.779 nan 8.180 nan 0.000 0.561 424 V N 0.000 120.050 119.914 0.227 0.000 2.409 424 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 424 V CA 0.000 62.378 62.300 0.130 0.000 1.235 424 V CB 0.000 31.888 31.823 0.108 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556