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 2vsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE THFGVKYELW QPEcELTAEL RKTAGVAKMK VNSDLNSFKT LELTKMKLLT DATA SEQUENCE FAAKFPESKE ALTLRALEAA LNTDLRALRD NIANGIDRAV RATAYASEAA DATA SEQUENCE GALFSGIQTL HDATDGTTYc LSASGQGSNG NAAMASQGcK PLALPELLTE DATA SEQUENCE DSYNTDVISD KGFPKISPLT NAQGQGKSGE cGLFQAASGA QATNTGVQFS DATA SEQUENCE GGSRINLGLG AIVASAAQQP TRPDLSDFSG TARNQADTLY GKAHASITEL DATA SEQUENCE LQLAQGPKPG QTEVETMKLL AQKTAALDSI KFQLAASTGK KTSDYKEDEN DATA SEQUENCE LKTEYFGKTE SNIEALWNKV KEEKVKGADP EDPSKESKIS DLNTEEQLQR DATA SEQUENCE VLDYYAVA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.384 174.700 -0.527 0.000 1.109 1 T CA 0.000 61.772 62.100 -0.546 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 H N -0.036 118.845 119.070 -0.316 0.000 2.819 2 H HA -0.120 4.509 4.556 0.122 0.000 0.315 2 H C -1.036 174.248 175.328 -0.073 0.000 1.242 2 H CA 0.728 56.710 56.048 -0.110 0.000 1.157 2 H CB -1.724 27.976 29.762 -0.104 0.000 1.451 2 H HN 0.461 nan 8.280 nan 0.000 0.430 3 F N 0.424 120.458 119.950 0.140 0.000 2.384 3 F HA 0.436 5.036 4.527 0.122 0.000 0.338 3 F C 1.712 177.606 175.800 0.158 0.000 1.103 3 F CA 0.248 58.323 58.000 0.126 0.000 1.157 3 F CB 0.796 39.838 39.000 0.071 0.000 1.167 3 F HN 0.150 nan 8.300 nan 0.000 0.529 4 G N 0.925 109.934 108.800 0.349 0.000 2.611 4 G HA2 0.411 4.444 3.960 0.122 0.000 0.273 4 G HA3 0.411 4.444 3.960 0.122 0.000 0.273 4 G C -0.762 174.283 174.900 0.241 0.000 1.305 4 G CA -0.617 44.657 45.100 0.289 0.000 1.010 4 G HN 0.485 nan 8.290 nan 0.000 0.509 5 V N 0.150 120.188 119.914 0.207 0.000 2.539 5 V HA 0.287 4.480 4.120 0.122 0.000 0.292 5 V C 0.623 176.884 176.094 0.279 0.000 1.045 5 V CA -0.737 61.644 62.300 0.135 0.000 0.945 5 V CB 1.466 33.366 31.823 0.129 0.000 0.993 5 V HN 0.723 nan 8.190 nan 0.000 0.464 6 K N 2.118 122.632 120.400 0.191 0.000 2.270 6 K HA 0.100 4.493 4.320 0.122 0.000 0.276 6 K C 0.728 177.489 176.600 0.269 0.000 1.023 6 K CA -0.267 56.148 56.287 0.213 0.000 0.955 6 K CB 0.441 32.980 32.500 0.064 0.000 0.975 6 K HN 0.675 nan 8.250 nan 0.000 0.471 7 Y N 3.074 123.391 120.300 0.027 0.000 2.193 7 Y HA -0.278 4.345 4.550 0.122 0.000 0.285 7 Y C 1.316 176.942 175.900 -0.457 0.000 1.166 7 Y CA 2.093 59.906 58.100 -0.478 0.000 1.181 7 Y CB 0.222 38.511 38.460 -0.286 0.000 0.976 7 Y HN 0.787 nan 8.280 nan 0.000 0.520 8 E N -0.172 119.985 120.200 -0.072 0.000 2.338 8 E HA -0.129 4.294 4.350 0.122 0.000 0.197 8 E C 1.980 178.499 176.600 -0.135 0.000 1.007 8 E CA 0.831 57.162 56.400 -0.115 0.000 0.849 8 E CB -0.208 29.471 29.700 -0.034 0.000 0.774 8 E HN 0.573 nan 8.360 nan 0.000 0.506 9 L N -0.074 121.101 121.223 -0.081 0.000 2.221 9 L HA 0.044 4.457 4.340 0.122 0.000 0.202 9 L C 2.000 178.875 176.870 0.009 0.000 1.074 9 L CA 0.478 55.296 54.840 -0.036 0.000 0.795 9 L CB -0.139 41.920 42.059 -0.001 0.000 0.960 9 L HN 0.371 nan 8.230 nan 0.000 0.458 10 W N -0.639 120.607 121.300 -0.091 0.000 2.481 10 W HA -0.076 4.657 4.660 0.122 0.000 0.293 10 W C 1.893 178.311 176.519 -0.167 0.000 1.201 10 W CA 0.308 57.599 57.345 -0.090 0.000 1.328 10 W CB -0.808 28.633 29.460 -0.032 0.000 1.112 10 W HN 0.180 nan 8.180 nan 0.000 0.546 11 Q N 2.299 121.523 119.800 -0.961 0.000 2.061 11 Q HA -0.154 4.260 4.340 0.122 0.000 0.204 11 Q C -0.474 175.277 176.000 -0.415 0.000 0.984 11 Q CA 2.105 57.292 55.803 -1.026 0.000 0.846 11 Q CB -1.829 25.776 28.738 -1.888 0.000 0.902 11 Q HN 0.118 nan 8.270 nan 0.000 0.421 12 P HA -0.148 nan 4.420 nan 0.000 0.216 12 P C 0.778 178.028 177.300 -0.085 0.000 1.150 12 P CA 1.608 64.613 63.100 -0.158 0.000 0.843 12 P CB -0.157 31.468 31.700 -0.126 0.000 0.787 13 E N -1.594 118.577 120.200 -0.048 0.000 2.152 13 E HA -0.126 4.297 4.350 0.122 0.000 0.192 13 E C 1.956 178.583 176.600 0.044 0.000 0.983 13 E CA 0.890 57.296 56.400 0.010 0.000 0.818 13 E CB -0.594 29.142 29.700 0.060 0.000 0.758 13 E HN 0.277 nan 8.360 nan 0.000 0.467 14 c N 1.450 120.094 118.600 0.072 0.000 2.446 14 c HA -0.111 4.532 4.570 0.122 0.000 0.277 14 c C 2.781 176.878 174.090 0.010 0.000 1.275 14 c CA 1.137 57.517 56.329 0.085 0.000 1.727 14 c CB -0.796 41.807 42.510 0.155 0.000 2.010 14 c HN 0.579 nan 8.230 nan 0.000 0.486 15 E N 0.861 121.045 120.200 -0.026 0.000 2.072 15 E HA -0.234 4.189 4.350 0.122 0.000 0.191 15 E C 2.048 178.636 176.600 -0.020 0.000 0.985 15 E CA 1.186 57.570 56.400 -0.027 0.000 0.801 15 E CB -0.494 29.180 29.700 -0.043 0.000 0.750 15 E HN 0.479 nan 8.360 nan 0.000 0.452 16 L N 1.818 123.022 121.223 -0.033 0.000 2.127 16 L HA -0.143 4.271 4.340 0.122 0.000 0.211 16 L C 2.205 179.040 176.870 -0.058 0.000 1.089 16 L CA 2.187 56.989 54.840 -0.064 0.000 0.757 16 L CB -0.758 41.229 42.059 -0.120 0.000 0.899 16 L HN 0.162 nan 8.230 nan 0.000 0.434 17 T N -0.301 114.240 114.554 -0.022 0.000 2.674 17 T HA -0.161 4.262 4.350 0.122 0.000 0.265 17 T C 1.867 176.558 174.700 -0.015 0.000 1.039 17 T CA 1.470 63.565 62.100 -0.008 0.000 1.150 17 T CB -0.552 68.324 68.868 0.014 0.000 0.864 17 T HN 0.527 nan 8.240 nan 0.000 0.427 18 A N 0.904 123.711 122.820 -0.022 0.000 2.070 18 A HA -0.091 4.302 4.320 0.122 0.000 0.220 18 A C 2.164 179.764 177.584 0.028 0.000 1.159 18 A CA 1.719 53.748 52.037 -0.014 0.000 0.656 18 A CB -0.443 18.544 19.000 -0.021 0.000 0.800 18 A HN 0.420 nan 8.150 nan 0.000 0.453 19 E N -0.050 120.173 120.200 0.039 0.000 2.051 19 E HA 0.024 4.447 4.350 0.122 0.000 0.189 19 E C 1.830 178.518 176.600 0.147 0.000 0.979 19 E CA 0.695 57.155 56.400 0.100 0.000 0.803 19 E CB -0.327 29.416 29.700 0.072 0.000 0.761 19 E HN 0.558 nan 8.360 nan 0.000 0.451 20 L N 0.184 121.443 121.223 0.060 0.000 2.131 20 L HA -0.128 4.285 4.340 0.122 0.000 0.210 20 L C 2.274 179.216 176.870 0.120 0.000 1.092 20 L CA 1.052 55.936 54.840 0.074 0.000 0.759 20 L CB -0.198 41.852 42.059 -0.015 0.000 0.903 20 L HN 0.065 nan 8.230 nan 0.000 0.435 21 R N -0.172 120.374 120.500 0.076 0.000 2.328 21 R HA -0.112 4.301 4.340 0.122 0.000 0.207 21 R C 1.878 178.214 176.300 0.061 0.000 1.056 21 R CA 0.588 56.720 56.100 0.053 0.000 1.016 21 R CB -0.033 30.276 30.300 0.015 0.000 0.872 21 R HN 0.344 nan 8.270 nan 0.000 0.471 22 K N -0.543 119.924 120.400 0.112 0.000 2.366 22 K HA 0.003 4.396 4.320 0.122 0.000 0.198 22 K C 1.524 178.113 176.600 -0.018 0.000 1.044 22 K CA 0.947 57.256 56.287 0.036 0.000 0.973 22 K CB 0.259 32.764 32.500 0.009 0.000 0.767 22 K HN 0.093 nan 8.250 nan 0.000 0.475 23 T N 1.389 116.020 114.554 0.128 0.000 2.759 23 T HA -0.211 4.212 4.350 0.122 0.000 0.269 23 T C 2.015 176.720 174.700 0.009 0.000 1.042 23 T CA 1.427 63.593 62.100 0.110 0.000 1.140 23 T CB -0.232 68.754 68.868 0.196 0.000 0.864 23 T HN 0.323 nan 8.240 nan 0.000 0.455 24 A N 1.644 124.467 122.820 0.006 0.000 1.851 24 A HA 0.041 4.434 4.320 0.122 0.000 0.216 24 A C 2.685 180.246 177.584 -0.038 0.000 1.195 24 A CA 2.020 54.050 52.037 -0.013 0.000 0.622 24 A CB -1.500 17.494 19.000 -0.010 0.000 0.831 24 A HN 0.516 nan 8.150 nan 0.000 0.444 25 G N -0.949 107.818 108.800 -0.056 0.000 2.421 25 G HA2 -0.097 3.936 3.960 0.122 0.000 0.216 25 G HA3 -0.097 3.936 3.960 0.122 0.000 0.216 25 G C 1.561 176.402 174.900 -0.098 0.000 1.171 25 G CA 1.184 46.242 45.100 -0.070 0.000 0.775 25 G HN 0.323 nan 8.290 nan 0.000 0.543 26 V N 1.496 121.314 119.914 -0.160 0.000 2.255 26 V HA -0.152 4.041 4.120 0.122 0.000 0.247 26 V C 3.354 179.379 176.094 -0.114 0.000 1.051 26 V CA 2.278 64.454 62.300 -0.206 0.000 1.018 26 V CB -0.779 30.773 31.823 -0.452 0.000 0.641 26 V HN 0.472 nan 8.190 nan 0.000 0.445 27 A N -1.026 121.750 122.820 -0.074 0.000 1.972 27 A HA -0.239 4.154 4.320 0.122 0.000 0.219 27 A C 2.353 179.916 177.584 -0.035 0.000 1.169 27 A CA 1.985 54.001 52.037 -0.035 0.000 0.635 27 A CB -0.467 18.526 19.000 -0.011 0.000 0.810 27 A HN 0.483 nan 8.150 nan 0.000 0.446 28 K N -0.316 120.059 120.400 -0.041 0.000 2.057 28 K HA -0.150 4.243 4.320 0.122 0.000 0.206 28 K C 2.171 178.749 176.600 -0.037 0.000 1.050 28 K CA 1.767 58.032 56.287 -0.036 0.000 0.935 28 K CB -0.254 32.225 32.500 -0.035 0.000 0.715 28 K HN 0.681 nan 8.250 nan 0.000 0.439 29 M N -0.096 119.477 119.600 -0.046 0.000 2.319 29 M HA -0.087 4.466 4.480 0.122 0.000 0.265 29 M C 1.532 177.812 176.300 -0.034 0.000 1.068 29 M CA 1.485 56.761 55.300 -0.040 0.000 1.118 29 M CB -0.004 32.566 32.600 -0.049 0.000 1.395 29 M HN -0.129 nan 8.290 nan 0.000 0.435 30 K N 0.487 120.865 120.400 -0.036 0.000 2.057 30 K HA -0.060 4.333 4.320 0.122 0.000 0.207 30 K C 1.882 178.468 176.600 -0.022 0.000 1.049 30 K CA 1.641 57.912 56.287 -0.026 0.000 0.931 30 K CB -0.205 32.282 32.500 -0.023 0.000 0.714 30 K HN 0.324 nan 8.250 nan 0.000 0.440 31 V N 1.457 121.355 119.914 -0.026 0.000 2.649 31 V HA -0.148 4.045 4.120 0.122 0.000 0.248 31 V C 1.924 178.000 176.094 -0.029 0.000 1.054 31 V CA 1.212 63.495 62.300 -0.029 0.000 1.073 31 V CB -0.484 31.319 31.823 -0.033 0.000 0.699 31 V HN 0.374 nan 8.190 nan 0.000 0.463 32 N N 0.344 119.028 118.700 -0.026 0.000 2.244 32 N HA -0.144 4.669 4.740 0.122 0.000 0.183 32 N C 2.009 177.512 175.510 -0.011 0.000 1.016 32 N CA 1.514 54.552 53.050 -0.021 0.000 0.866 32 N CB 0.098 38.573 38.487 -0.020 0.000 0.980 32 N HN 0.392 nan 8.380 nan 0.000 0.430 33 S N 0.820 116.514 115.700 -0.011 0.000 2.382 33 S HA -0.109 4.434 4.470 0.122 0.000 0.228 33 S C 1.128 175.734 174.600 0.009 0.000 1.027 33 S CA 1.029 59.228 58.200 -0.002 0.000 0.991 33 S CB -0.184 63.012 63.200 -0.006 0.000 0.823 33 S HN 0.335 nan 8.310 nan 0.000 0.469 34 D N 1.090 121.493 120.400 0.005 0.000 2.218 34 D HA 0.007 4.720 4.640 0.122 0.000 0.204 34 D C 1.760 178.083 176.300 0.037 0.000 0.976 34 D CA 0.540 54.552 54.000 0.019 0.000 0.853 34 D CB -0.153 40.646 40.800 -0.002 0.000 0.939 34 D HN 0.283 nan 8.370 nan 0.000 0.481 35 L N 0.204 121.432 121.223 0.008 0.000 2.102 35 L HA -0.086 4.328 4.340 0.122 0.000 0.202 35 L C 1.764 178.682 176.870 0.080 0.000 1.076 35 L CA 0.644 55.490 54.840 0.009 0.000 0.761 35 L CB -0.132 41.909 42.059 -0.030 0.000 0.921 35 L HN -0.057 nan 8.230 nan 0.000 0.444 36 N N -0.349 118.381 118.700 0.049 0.000 2.192 36 N HA -0.181 4.632 4.740 0.122 0.000 0.188 36 N C 1.905 177.455 175.510 0.067 0.000 1.013 36 N CA 1.431 54.513 53.050 0.052 0.000 0.863 36 N CB -0.196 38.306 38.487 0.025 0.000 0.990 36 N HN 0.151 nan 8.380 nan 0.000 0.430 37 S N -0.239 115.508 115.700 0.078 0.000 2.357 37 S HA 0.003 4.546 4.470 0.122 0.000 0.221 37 S C 1.621 176.288 174.600 0.113 0.000 1.031 37 S CA 0.294 58.535 58.200 0.070 0.000 0.982 37 S CB -0.313 62.922 63.200 0.058 0.000 0.853 37 S HN 0.357 nan 8.310 nan 0.000 0.458 38 F N 2.339 122.281 119.950 -0.014 0.000 2.126 38 F HA -0.177 4.425 4.527 0.125 0.000 0.299 38 F C 2.075 177.871 175.800 -0.007 0.000 1.096 38 F CA 1.526 59.520 58.000 -0.011 0.000 1.255 38 F CB -0.149 38.846 39.000 -0.009 0.000 0.997 38 F HN 0.039 nan 8.300 nan 0.000 0.479 39 K N -0.428 120.116 120.400 0.240 0.000 1.991 39 K HA -0.166 4.227 4.320 0.122 0.000 0.212 39 K C 1.961 178.578 176.600 0.029 0.000 1.049 39 K CA 2.380 58.740 56.287 0.123 0.000 0.932 39 K CB -0.849 31.715 32.500 0.108 0.000 0.717 39 K HN 0.166 nan 8.250 nan 0.000 0.441 40 T N 1.370 115.936 114.554 0.021 0.000 2.803 40 T HA -0.114 4.309 4.350 0.122 0.000 0.269 40 T C 1.672 176.345 174.700 -0.045 0.000 1.052 40 T CA 1.118 63.211 62.100 -0.010 0.000 1.136 40 T CB -0.134 68.728 68.868 -0.010 0.000 0.864 40 T HN 0.096 nan 8.240 nan 0.000 0.467 41 L N 0.127 121.305 121.223 -0.075 0.000 2.270 41 L HA 0.086 4.499 4.340 0.122 0.000 0.210 41 L C 2.681 179.466 176.870 -0.142 0.000 1.104 41 L CA 0.936 55.708 54.840 -0.113 0.000 0.804 41 L CB -0.323 41.654 42.059 -0.137 0.000 0.937 41 L HN 0.252 nan 8.230 nan 0.000 0.450 42 E N 0.051 120.143 120.200 -0.181 0.000 2.107 42 E HA -0.211 4.212 4.350 0.122 0.000 0.191 42 E C 2.078 178.637 176.600 -0.068 0.000 0.982 42 E CA 0.679 56.976 56.400 -0.171 0.000 0.809 42 E CB 0.105 29.680 29.700 -0.208 0.000 0.756 42 E HN 0.225 nan 8.360 nan 0.000 0.459 43 L N 0.743 121.944 121.223 -0.036 0.000 1.976 43 L HA -0.187 4.226 4.340 0.122 0.000 0.209 43 L C 2.341 179.221 176.870 0.017 0.000 1.071 43 L CA 1.907 56.748 54.840 0.003 0.000 0.746 43 L CB -0.816 41.251 42.059 0.014 0.000 0.890 43 L HN 0.035 nan 8.230 nan 0.000 0.432 44 T N -0.470 114.082 114.554 -0.002 0.000 2.778 44 T HA -0.270 4.153 4.350 0.122 0.000 0.269 44 T C 1.897 176.614 174.700 0.030 0.000 1.050 44 T CA 1.759 63.865 62.100 0.009 0.000 1.137 44 T CB -0.226 68.603 68.868 -0.065 0.000 0.860 44 T HN 0.350 nan 8.240 nan 0.000 0.468 45 K N 0.162 120.558 120.400 -0.007 0.000 2.097 45 K HA -0.057 4.336 4.320 0.122 0.000 0.205 45 K C 2.197 178.821 176.600 0.039 0.000 1.050 45 K CA 0.913 57.203 56.287 0.005 0.000 0.938 45 K CB -0.097 32.379 32.500 -0.041 0.000 0.718 45 K HN 0.180 nan 8.250 nan 0.000 0.442 46 M N 1.599 121.221 119.600 0.037 0.000 2.067 46 M HA -0.149 4.404 4.480 0.122 0.000 0.260 46 M C 1.834 178.190 176.300 0.093 0.000 1.069 46 M CA 1.689 57.023 55.300 0.057 0.000 1.117 46 M CB -0.877 31.753 32.600 0.049 0.000 1.334 46 M HN 0.095 nan 8.290 nan 0.000 0.407 47 K N 0.169 120.643 120.400 0.123 0.000 2.281 47 K HA -0.082 4.311 4.320 0.122 0.000 0.203 47 K C 2.064 178.788 176.600 0.207 0.000 1.046 47 K CA 0.933 57.329 56.287 0.181 0.000 0.938 47 K CB -0.266 32.406 32.500 0.288 0.000 0.737 47 K HN 0.379 nan 8.250 nan 0.000 0.458 48 L N 0.587 121.929 121.223 0.198 0.000 2.049 48 L HA -0.117 4.296 4.340 0.122 0.000 0.203 48 L C 2.364 179.327 176.870 0.155 0.000 1.074 48 L CA 0.799 55.758 54.840 0.199 0.000 0.749 48 L CB -0.502 41.649 42.059 0.153 0.000 0.907 48 L HN 0.137 nan 8.230 nan 0.000 0.439 49 L N 0.240 121.534 121.223 0.117 0.000 2.189 49 L HA -0.213 4.200 4.340 0.122 0.000 0.214 49 L C 2.794 179.720 176.870 0.093 0.000 1.097 49 L CA 1.952 56.849 54.840 0.096 0.000 0.764 49 L CB -0.986 41.116 42.059 0.072 0.000 0.900 49 L HN 0.565 nan 8.230 nan 0.000 0.436 50 T N -3.410 111.206 114.554 0.103 0.000 2.812 50 T HA -0.232 4.191 4.350 0.122 0.000 0.264 50 T C 1.718 176.418 174.700 0.000 0.000 1.042 50 T CA 0.763 62.910 62.100 0.078 0.000 1.140 50 T CB -0.676 68.252 68.868 0.101 0.000 0.870 50 T HN 0.217 nan 8.240 nan 0.000 0.445 51 F N 2.605 122.507 119.950 -0.080 0.000 2.171 51 F HA 0.202 4.798 4.527 0.114 0.000 0.300 51 F C 2.619 178.364 175.800 -0.091 0.000 1.090 51 F CA 0.897 58.834 58.000 -0.105 0.000 1.293 51 F CB -0.584 38.405 39.000 -0.018 0.000 1.013 51 F HN 0.269 nan 8.300 nan 0.000 0.486 52 A N -0.211 122.739 122.820 0.215 0.000 2.066 52 A HA 0.110 4.503 4.320 0.122 0.000 0.218 52 A C 2.274 179.840 177.584 -0.030 0.000 1.157 52 A CA 1.173 53.294 52.037 0.140 0.000 0.670 52 A CB -1.223 17.860 19.000 0.138 0.000 0.804 52 A HN 0.434 nan 8.150 nan 0.000 0.453 53 A N 0.064 122.822 122.820 -0.103 0.000 1.929 53 A HA -0.064 4.329 4.320 0.122 0.000 0.216 53 A C 2.084 179.408 177.584 -0.433 0.000 1.176 53 A CA 1.722 53.669 52.037 -0.151 0.000 0.628 53 A CB -0.349 18.633 19.000 -0.030 0.000 0.816 53 A HN 0.523 nan 8.150 nan 0.000 0.444 54 K N -1.187 118.704 120.400 -0.848 0.000 1.973 54 K HA -0.084 4.309 4.320 0.122 0.000 0.210 54 K C -0.442 175.638 176.600 -0.867 0.000 1.045 54 K CA 1.219 56.692 56.287 -1.357 0.000 0.937 54 K CB -0.194 31.298 32.500 -1.680 0.000 0.721 54 K HN 0.333 nan 8.250 nan 0.000 0.438 55 F N 2.113 121.779 119.950 -0.473 0.000 2.508 55 F HA 0.279 4.875 4.527 0.116 0.000 0.329 55 F C -1.896 173.813 175.800 -0.152 0.000 1.198 55 F CA -2.683 55.136 58.000 -0.302 0.000 1.268 55 F CB 1.039 39.810 39.000 -0.382 0.000 1.584 55 F HN 0.142 nan 8.300 nan 0.000 0.570 56 P HA -0.159 nan 4.420 nan 0.000 0.249 56 P C 0.441 177.769 177.300 0.047 0.000 1.227 56 P CA 1.156 64.273 63.100 0.027 0.000 0.753 56 P CB 0.213 31.912 31.700 -0.001 0.000 0.966 57 E N -1.177 119.061 120.200 0.064 0.000 2.801 57 E HA 0.060 4.483 4.350 0.122 0.000 0.212 57 E C -0.002 176.629 176.600 0.051 0.000 0.963 57 E CA -0.148 56.279 56.400 0.046 0.000 1.247 57 E CB -0.402 29.317 29.700 0.031 0.000 1.076 57 E HN 0.083 nan 8.360 nan 0.000 0.504 58 S N 1.358 117.106 115.700 0.080 0.000 2.617 58 S HA 0.180 4.723 4.470 0.122 0.000 0.259 58 S C 1.174 175.825 174.600 0.085 0.000 1.301 58 S CA 0.025 58.266 58.200 0.069 0.000 0.984 58 S CB 1.319 64.582 63.200 0.105 0.000 0.954 58 S HN 0.249 nan 8.310 nan 0.000 0.572 59 K N 0.497 120.946 120.400 0.082 0.000 2.097 59 K HA -0.029 4.364 4.320 0.122 0.000 0.205 59 K C 1.503 178.175 176.600 0.120 0.000 1.050 59 K CA 1.457 57.817 56.287 0.121 0.000 0.938 59 K CB -0.492 32.076 32.500 0.114 0.000 0.718 59 K HN 0.554 nan 8.250 nan 0.000 0.442 60 E N 1.227 121.500 120.200 0.122 0.000 2.058 60 E HA -0.158 4.265 4.350 0.122 0.000 0.194 60 E C 2.142 178.834 176.600 0.153 0.000 0.997 60 E CA 1.840 58.311 56.400 0.119 0.000 0.801 60 E CB -0.493 29.299 29.700 0.152 0.000 0.746 60 E HN 0.489 nan 8.360 nan 0.000 0.450 61 A N 0.428 123.384 122.820 0.226 0.000 1.978 61 A HA -0.179 4.214 4.320 0.122 0.000 0.220 61 A C 2.191 179.829 177.584 0.090 0.000 1.170 61 A CA 1.258 53.410 52.037 0.191 0.000 0.636 61 A CB -0.632 18.468 19.000 0.168 0.000 0.810 61 A HN 0.275 nan 8.150 nan 0.000 0.448 62 L N -0.814 120.435 121.223 0.043 0.000 2.005 62 L HA -0.124 4.289 4.340 0.122 0.000 0.207 62 L C 2.691 179.510 176.870 -0.085 0.000 1.072 62 L CA 2.283 57.093 54.840 -0.049 0.000 0.744 62 L CB -0.551 41.442 42.059 -0.109 0.000 0.895 62 L HN 0.377 nan 8.230 nan 0.000 0.433 63 T N 0.261 114.778 114.554 -0.062 0.000 2.665 63 T HA -0.248 4.175 4.350 0.122 0.000 0.268 63 T C 1.830 176.568 174.700 0.063 0.000 1.035 63 T CA 2.085 64.162 62.100 -0.038 0.000 1.151 63 T CB -0.399 68.483 68.868 0.023 0.000 0.862 63 T HN 0.265 nan 8.240 nan 0.000 0.438 64 L N -0.136 121.131 121.223 0.074 0.000 2.156 64 L HA 0.047 4.460 4.340 0.122 0.000 0.208 64 L C 2.905 179.825 176.870 0.083 0.000 1.095 64 L CA 1.014 55.912 54.840 0.097 0.000 0.770 64 L CB -0.408 41.716 42.059 0.109 0.000 0.914 64 L HN 0.103 nan 8.230 nan 0.000 0.439 65 R N 0.015 120.553 120.500 0.063 0.000 2.081 65 R HA -0.135 4.278 4.340 0.122 0.000 0.235 65 R C 2.453 178.779 176.300 0.043 0.000 1.131 65 R CA 1.339 57.468 56.100 0.049 0.000 0.960 65 R CB -0.394 29.929 30.300 0.037 0.000 0.856 65 R HN 0.360 nan 8.270 nan 0.000 0.436 66 A N 1.086 123.932 122.820 0.044 0.000 1.865 66 A HA -0.185 4.208 4.320 0.122 0.000 0.217 66 A C 1.988 179.633 177.584 0.103 0.000 1.191 66 A CA 1.242 53.325 52.037 0.076 0.000 0.623 66 A CB -0.606 18.458 19.000 0.107 0.000 0.826 66 A HN 0.142 nan 8.150 nan 0.000 0.444 67 L N 0.290 121.594 121.223 0.135 0.000 2.081 67 L HA -0.225 4.188 4.340 0.122 0.000 0.212 67 L C 2.495 179.387 176.870 0.038 0.000 1.080 67 L CA 2.515 57.409 54.840 0.089 0.000 0.754 67 L CB -0.892 41.232 42.059 0.108 0.000 0.893 67 L HN 0.779 nan 8.230 nan 0.000 0.433 68 E N -0.794 119.429 120.200 0.038 0.000 2.208 68 E HA -0.089 4.334 4.350 0.122 0.000 0.193 68 E C 2.009 178.607 176.600 -0.004 0.000 0.988 68 E CA 1.154 57.562 56.400 0.014 0.000 0.828 68 E CB -0.285 29.430 29.700 0.025 0.000 0.763 68 E HN 0.307 nan 8.360 nan 0.000 0.478 69 A N 1.023 123.844 122.820 0.002 0.000 1.968 69 A HA 0.234 4.627 4.320 0.122 0.000 0.217 69 A C 2.436 180.008 177.584 -0.020 0.000 1.169 69 A CA 1.299 53.328 52.037 -0.015 0.000 0.638 69 A CB -0.730 18.261 19.000 -0.015 0.000 0.812 69 A HN 0.424 nan 8.150 nan 0.000 0.446 70 A N -0.098 122.713 122.820 -0.014 0.000 1.855 70 A HA -0.056 4.337 4.320 0.122 0.000 0.215 70 A C 2.149 179.711 177.584 -0.037 0.000 1.191 70 A CA 1.458 53.477 52.037 -0.031 0.000 0.613 70 A CB -0.724 18.248 19.000 -0.046 0.000 0.829 70 A HN 0.596 nan 8.150 nan 0.000 0.442 71 L N -0.251 120.949 121.223 -0.039 0.000 2.191 71 L HA -0.196 4.217 4.340 0.122 0.000 0.212 71 L C 1.786 178.621 176.870 -0.059 0.000 1.103 71 L CA 1.519 56.327 54.840 -0.053 0.000 0.769 71 L CB -0.322 41.705 42.059 -0.054 0.000 0.908 71 L HN 0.340 nan 8.230 nan 0.000 0.438 72 N N -0.818 117.854 118.700 -0.047 0.000 2.300 72 N HA -0.119 4.694 4.740 0.122 0.000 0.179 72 N C 1.828 177.320 175.510 -0.029 0.000 1.016 72 N CA 1.692 54.715 53.050 -0.046 0.000 0.876 72 N CB -0.417 38.048 38.487 -0.037 0.000 0.979 72 N HN 0.505 nan 8.380 nan 0.000 0.432 73 T N -1.357 113.182 114.554 -0.025 0.000 2.812 73 T HA -0.057 4.366 4.350 0.122 0.000 0.264 73 T C 1.405 176.102 174.700 -0.004 0.000 1.042 73 T CA 1.045 63.137 62.100 -0.014 0.000 1.140 73 T CB -0.402 68.455 68.868 -0.019 0.000 0.870 73 T HN -0.086 nan 8.240 nan 0.000 0.445 74 D N 1.886 122.277 120.400 -0.014 0.000 2.127 74 D HA -0.081 4.632 4.640 0.122 0.000 0.190 74 D C 2.033 178.347 176.300 0.023 0.000 1.000 74 D CA 1.189 55.186 54.000 -0.006 0.000 0.839 74 D CB -0.590 40.194 40.800 -0.026 0.000 0.955 74 D HN 0.368 nan 8.370 nan 0.000 0.446 75 L N -0.283 120.939 121.223 -0.003 0.000 2.127 75 L HA -0.139 4.274 4.340 0.122 0.000 0.211 75 L C 2.455 179.436 176.870 0.186 0.000 1.089 75 L CA 0.901 55.774 54.840 0.055 0.000 0.757 75 L CB -0.274 41.675 42.059 -0.183 0.000 0.899 75 L HN -0.051 nan 8.230 nan 0.000 0.434 76 R N 0.133 120.691 120.500 0.096 0.000 2.115 76 R HA -0.061 4.352 4.340 0.122 0.000 0.226 76 R C 2.361 178.705 176.300 0.073 0.000 1.100 76 R CA 1.174 57.328 56.100 0.090 0.000 0.980 76 R CB -0.233 30.093 30.300 0.044 0.000 0.875 76 R HN 0.330 nan 8.270 nan 0.000 0.445 77 A N 0.305 123.159 122.820 0.057 0.000 1.898 77 A HA -0.119 4.274 4.320 0.122 0.000 0.216 77 A C 1.863 179.478 177.584 0.052 0.000 1.181 77 A CA 0.988 53.049 52.037 0.040 0.000 0.620 77 A CB -0.512 18.503 19.000 0.026 0.000 0.819 77 A HN 0.268 nan 8.150 nan 0.000 0.442 78 L N -0.170 121.109 121.223 0.094 0.000 2.083 78 L HA -0.079 4.334 4.340 0.122 0.000 0.209 78 L C 2.517 179.421 176.870 0.057 0.000 1.083 78 L CA 1.608 56.515 54.840 0.112 0.000 0.752 78 L CB -0.746 41.459 42.059 0.244 0.000 0.899 78 L HN 0.346 nan 8.230 nan 0.000 0.433 79 R N -0.924 119.617 120.500 0.069 0.000 2.115 79 R HA -0.106 4.307 4.340 0.122 0.000 0.226 79 R C 1.741 178.024 176.300 -0.027 0.000 1.100 79 R CA 1.032 57.114 56.100 -0.030 0.000 0.980 79 R CB -0.179 30.130 30.300 0.014 0.000 0.875 79 R HN 0.389 nan 8.270 nan 0.000 0.445 80 D N 0.332 120.733 120.400 0.002 0.000 2.117 80 D HA -0.126 4.587 4.640 0.122 0.000 0.198 80 D C 1.499 177.793 176.300 -0.011 0.000 0.982 80 D CA 1.204 55.202 54.000 -0.003 0.000 0.828 80 D CB -0.223 40.581 40.800 0.006 0.000 0.967 80 D HN 0.070 nan 8.370 nan 0.000 0.464 81 N N 0.193 118.889 118.700 -0.006 0.000 2.270 81 N HA -0.008 4.805 4.740 0.122 0.000 0.181 81 N C 1.889 177.385 175.510 -0.023 0.000 1.016 81 N CA 0.361 53.406 53.050 -0.009 0.000 0.870 81 N CB -0.038 38.449 38.487 -0.000 0.000 0.979 81 N HN 0.148 nan 8.380 nan 0.000 0.431 82 I N 0.070 120.615 120.570 -0.042 0.000 2.202 82 I HA -0.227 4.016 4.170 0.122 0.000 0.242 82 I C 2.168 178.253 176.117 -0.053 0.000 1.091 82 I CA 1.048 62.312 61.300 -0.061 0.000 1.368 82 I CB -0.295 37.636 38.000 -0.114 0.000 1.058 82 I HN 0.127 nan 8.210 nan 0.000 0.410 83 A N 0.419 123.209 122.820 -0.050 0.000 1.933 83 A HA -0.274 4.119 4.320 0.122 0.000 0.218 83 A C 2.047 179.615 177.584 -0.026 0.000 1.175 83 A CA 2.351 54.365 52.037 -0.039 0.000 0.628 83 A CB -0.995 17.985 19.000 -0.034 0.000 0.814 83 A HN 0.521 nan 8.150 nan 0.000 0.444 84 N N -1.027 117.661 118.700 -0.021 0.000 2.354 84 N HA -0.005 4.808 4.740 0.122 0.000 0.179 84 N C 1.731 177.234 175.510 -0.012 0.000 1.021 84 N CA 0.847 53.889 53.050 -0.013 0.000 0.887 84 N CB -0.196 38.285 38.487 -0.009 0.000 0.974 84 N HN 0.398 nan 8.380 nan 0.000 0.437 85 G N 1.090 109.880 108.800 -0.017 0.000 2.394 85 G HA2 -0.139 3.894 3.960 0.122 0.000 0.214 85 G HA3 -0.139 3.894 3.960 0.122 0.000 0.214 85 G C 1.331 176.221 174.900 -0.016 0.000 1.176 85 G CA 0.427 45.518 45.100 -0.016 0.000 0.786 85 G HN 0.158 nan 8.290 nan 0.000 0.533 86 I N 1.931 122.487 120.570 -0.023 0.000 2.113 86 I HA -0.207 4.036 4.170 0.122 0.000 0.242 86 I C 2.305 178.413 176.117 -0.014 0.000 1.064 86 I CA 1.506 62.793 61.300 -0.022 0.000 1.320 86 I CB -1.149 36.834 38.000 -0.028 0.000 1.028 86 I HN 0.232 nan 8.210 nan 0.000 0.406 87 D N 0.934 121.328 120.400 -0.011 0.000 2.097 87 D HA -0.209 4.504 4.640 0.122 0.000 0.195 87 D C 2.142 178.445 176.300 0.006 0.000 0.989 87 D CA 1.204 55.202 54.000 -0.003 0.000 0.827 87 D CB 0.176 40.974 40.800 -0.003 0.000 0.966 87 D HN 0.224 nan 8.370 nan 0.000 0.456 88 R N 0.491 120.996 120.500 0.007 0.000 2.148 88 R HA -0.016 4.397 4.340 0.122 0.000 0.227 88 R C 2.134 178.446 176.300 0.020 0.000 1.103 88 R CA 0.881 56.991 56.100 0.016 0.000 0.983 88 R CB -0.750 29.557 30.300 0.011 0.000 0.874 88 R HN 0.207 nan 8.270 nan 0.000 0.451 89 A N 0.273 123.098 122.820 0.008 0.000 1.970 89 A HA -0.002 4.391 4.320 0.122 0.000 0.216 89 A C 2.381 179.970 177.584 0.008 0.000 1.170 89 A CA 0.770 52.812 52.037 0.007 0.000 0.645 89 A CB -0.217 18.779 19.000 -0.007 0.000 0.816 89 A HN 0.095 nan 8.150 nan 0.000 0.447 90 V N -0.128 119.787 119.914 0.002 0.000 2.331 90 V HA -0.145 4.048 4.120 0.122 0.000 0.242 90 V C 2.569 178.660 176.094 -0.005 0.000 1.034 90 V CA 1.653 63.948 62.300 -0.008 0.000 1.027 90 V CB -0.565 31.248 31.823 -0.017 0.000 0.667 90 V HN 0.540 nan 8.190 nan 0.000 0.457 91 R N 0.318 120.826 120.500 0.013 0.000 2.096 91 R HA -0.205 4.208 4.340 0.122 0.000 0.240 91 R C 2.314 178.683 176.300 0.116 0.000 1.139 91 R CA 1.710 57.838 56.100 0.046 0.000 0.952 91 R CB -0.694 29.671 30.300 0.109 0.000 0.854 91 R HN 0.547 nan 8.270 nan 0.000 0.436 92 A N 0.358 123.243 122.820 0.108 0.000 1.930 92 A HA -0.118 4.275 4.320 0.122 0.000 0.217 92 A C 2.171 179.817 177.584 0.102 0.000 1.175 92 A CA 1.747 53.861 52.037 0.127 0.000 0.627 92 A CB -0.623 18.435 19.000 0.097 0.000 0.815 92 A HN 0.281 nan 8.150 nan 0.000 0.443 93 T N 0.264 114.850 114.554 0.054 0.000 2.821 93 T HA 0.031 4.454 4.350 0.122 0.000 0.267 93 T C 2.215 176.913 174.700 -0.004 0.000 1.046 93 T CA 1.349 63.468 62.100 0.031 0.000 1.139 93 T CB -0.406 68.468 68.868 0.009 0.000 0.871 93 T HN 0.589 nan 8.240 nan 0.000 0.454 94 A N 0.858 123.647 122.820 -0.052 0.000 1.841 94 A HA -0.113 4.280 4.320 0.122 0.000 0.216 94 A C 2.034 179.508 177.584 -0.183 0.000 1.199 94 A CA 1.589 53.533 52.037 -0.154 0.000 0.621 94 A CB -1.232 17.613 19.000 -0.258 0.000 0.835 94 A HN 0.491 nan 8.150 nan 0.000 0.445 95 Y N -0.223 120.057 120.300 -0.034 0.000 2.097 95 Y HA -0.124 4.499 4.550 0.122 0.000 0.282 95 Y C 2.975 178.839 175.900 -0.058 0.000 1.152 95 Y CA 1.171 59.238 58.100 -0.054 0.000 1.136 95 Y CB -0.864 37.565 38.460 -0.051 0.000 0.975 95 Y HN 0.316 nan 8.280 nan 0.000 0.498 96 A N -1.359 121.543 122.820 0.137 0.000 2.186 96 A HA -0.143 4.250 4.320 0.122 0.000 0.219 96 A C 2.280 179.879 177.584 0.025 0.000 1.159 96 A CA 1.924 54.005 52.037 0.073 0.000 0.680 96 A CB -0.662 18.397 19.000 0.098 0.000 0.787 96 A HN 0.411 nan 8.150 nan 0.000 0.467 97 S N -1.336 114.369 115.700 0.009 0.000 2.460 97 S HA 0.016 4.559 4.470 0.122 0.000 0.226 97 S C 1.792 176.378 174.600 -0.022 0.000 1.057 97 S CA 0.722 58.919 58.200 -0.005 0.000 0.948 97 S CB -0.084 63.111 63.200 -0.009 0.000 0.822 97 S HN 0.646 nan 8.310 nan 0.000 0.512 98 E N 2.052 122.223 120.200 -0.050 0.000 2.114 98 E HA -0.184 4.239 4.350 0.122 0.000 0.199 98 E C 1.986 178.537 176.600 -0.082 0.000 1.008 98 E CA 1.473 57.835 56.400 -0.062 0.000 0.810 98 E CB -0.294 29.355 29.700 -0.084 0.000 0.739 98 E HN 0.463 nan 8.360 nan 0.000 0.456 99 A N 0.403 123.144 122.820 -0.131 0.000 1.877 99 A HA -0.086 4.307 4.320 0.122 0.000 0.216 99 A C 2.386 179.945 177.584 -0.041 0.000 1.186 99 A CA 1.999 53.902 52.037 -0.223 0.000 0.620 99 A CB -0.948 17.880 19.000 -0.288 0.000 0.822 99 A HN 0.364 nan 8.150 nan 0.000 0.443 100 A N -0.569 122.248 122.820 -0.005 0.000 1.930 100 A HA 0.155 4.548 4.320 0.122 0.000 0.217 100 A C 2.375 180.019 177.584 0.100 0.000 1.175 100 A CA 1.871 53.935 52.037 0.046 0.000 0.627 100 A CB -1.299 17.720 19.000 0.031 0.000 0.815 100 A HN 0.699 nan 8.150 nan 0.000 0.443 101 G N -0.445 108.400 108.800 0.075 0.000 2.421 101 G HA2 0.020 4.053 3.960 0.122 0.000 0.216 101 G HA3 0.020 4.053 3.960 0.122 0.000 0.216 101 G C 1.747 176.703 174.900 0.093 0.000 1.171 101 G CA 1.343 46.501 45.100 0.097 0.000 0.775 101 G HN 0.785 nan 8.290 nan 0.000 0.543 102 A N 0.262 123.123 122.820 0.068 0.000 1.972 102 A HA 0.148 4.541 4.320 0.122 0.000 0.219 102 A C 2.425 180.096 177.584 0.144 0.000 1.169 102 A CA 1.111 53.201 52.037 0.089 0.000 0.635 102 A CB -0.290 18.763 19.000 0.089 0.000 0.810 102 A HN 0.366 nan 8.150 nan 0.000 0.446 103 L N -2.205 119.127 121.223 0.182 0.000 2.023 103 L HA -0.079 4.334 4.340 0.122 0.000 0.205 103 L C 2.479 179.479 176.870 0.217 0.000 1.073 103 L CA 1.383 56.343 54.840 0.200 0.000 0.745 103 L CB -0.625 41.546 42.059 0.188 0.000 0.900 103 L HN 0.463 nan 8.230 nan 0.000 0.435 104 F N 0.531 120.509 119.950 0.046 0.000 2.171 104 F HA -0.218 4.382 4.527 0.122 0.000 0.300 104 F C 2.741 178.553 175.800 0.020 0.000 1.090 104 F CA 1.295 59.311 58.000 0.027 0.000 1.293 104 F CB -0.615 38.392 39.000 0.012 0.000 1.013 104 F HN -0.032 nan 8.300 nan 0.000 0.486 105 S N 0.101 115.732 115.700 -0.114 0.000 2.377 105 S HA -0.203 4.340 4.470 0.122 0.000 0.224 105 S C 2.441 176.964 174.600 -0.128 0.000 1.042 105 S CA 1.974 60.058 58.200 -0.194 0.000 1.086 105 S CB -1.319 61.841 63.200 -0.066 0.000 0.995 105 S HN 0.583 nan 8.310 nan 0.000 0.428 106 G N 1.303 110.094 108.800 -0.015 0.000 2.446 106 G HA2 -0.164 3.869 3.960 0.122 0.000 0.217 106 G HA3 -0.164 3.869 3.960 0.122 0.000 0.217 106 G C 1.404 176.311 174.900 0.012 0.000 1.168 106 G CA 1.088 46.200 45.100 0.020 0.000 0.771 106 G HN 0.593 nan 8.290 nan 0.000 0.551 107 I N 0.327 120.916 120.570 0.032 0.000 2.676 107 I HA -0.115 4.128 4.170 0.122 0.000 0.259 107 I C 2.735 178.834 176.117 -0.029 0.000 1.194 107 I CA 0.971 62.287 61.300 0.028 0.000 1.473 107 I CB -0.137 37.928 38.000 0.109 0.000 1.096 107 I HN 0.201 nan 8.210 nan 0.000 0.443 108 Q N 1.227 120.943 119.800 -0.141 0.000 2.084 108 Q HA -0.173 4.240 4.340 0.122 0.000 0.202 108 Q C 2.061 178.024 176.000 -0.062 0.000 0.978 108 Q CA 2.379 58.057 55.803 -0.209 0.000 0.844 108 Q CB -0.517 27.918 28.738 -0.506 0.000 0.898 108 Q HN 0.374 nan 8.270 nan 0.000 0.426 109 T N 1.071 115.585 114.554 -0.067 0.000 2.635 109 T HA -0.160 4.263 4.350 0.122 0.000 0.267 109 T C 1.716 176.415 174.700 -0.001 0.000 1.040 109 T CA 1.684 63.766 62.100 -0.030 0.000 1.156 109 T CB -0.379 68.472 68.868 -0.029 0.000 0.863 109 T HN 0.276 nan 8.240 nan 0.000 0.430 110 L N 0.229 121.459 121.223 0.012 0.000 2.083 110 L HA -0.142 4.271 4.340 0.122 0.000 0.209 110 L C 2.667 179.541 176.870 0.007 0.000 1.083 110 L CA 1.408 56.260 54.840 0.019 0.000 0.752 110 L CB -0.807 41.261 42.059 0.014 0.000 0.899 110 L HN 0.433 nan 8.230 nan 0.000 0.433 111 H N 0.558 119.582 119.070 -0.077 0.000 2.352 111 H HA -0.183 4.446 4.556 0.122 0.000 0.299 111 H C 1.170 176.496 175.328 -0.003 0.000 1.097 111 H CA 1.946 57.961 56.048 -0.056 0.000 1.311 111 H CB 0.264 29.989 29.762 -0.062 0.000 1.377 111 H HN 0.324 nan 8.280 nan 0.000 0.504 112 D N 0.132 120.566 120.400 0.056 0.000 2.349 112 D HA 0.110 4.823 4.640 0.122 0.000 0.215 112 D C 0.368 176.654 176.300 -0.024 0.000 1.016 112 D CA 0.394 54.406 54.000 0.020 0.000 0.870 112 D CB 0.097 40.929 40.800 0.053 0.000 0.917 112 D HN 0.322 nan 8.370 nan 0.000 0.524 113 A N 0.631 123.434 122.820 -0.028 0.000 3.015 113 A HA 0.452 4.845 4.320 0.122 0.000 0.293 113 A C 0.433 177.993 177.584 -0.040 0.000 1.572 113 A CA -0.171 51.846 52.037 -0.035 0.000 1.274 113 A CB -0.079 18.902 19.000 -0.032 0.000 1.156 113 A HN 0.021 nan 8.150 nan 0.000 0.562 114 T N -0.511 114.005 114.554 -0.062 0.000 2.804 114 T HA 0.544 4.967 4.350 0.122 0.000 0.290 114 T C -0.636 173.994 174.700 -0.116 0.000 1.099 114 T CA 0.140 62.173 62.100 -0.112 0.000 1.011 114 T CB 1.456 70.291 68.868 -0.054 0.000 1.291 114 T HN 0.475 nan 8.240 nan 0.000 0.523 115 D N -1.064 119.236 120.400 -0.167 0.000 2.538 115 D HA 0.283 4.996 4.640 0.122 0.000 0.241 115 D C 1.055 177.287 176.300 -0.113 0.000 1.297 115 D CA 0.479 54.410 54.000 -0.114 0.000 0.804 115 D CB -0.239 40.497 40.800 -0.107 0.000 1.122 115 D HN 1.084 nan 8.370 nan 0.000 0.519 116 G N -0.253 108.459 108.800 -0.147 0.000 2.182 116 G HA2 -0.285 3.748 3.960 0.122 0.000 0.248 116 G HA3 -0.285 3.748 3.960 0.122 0.000 0.248 116 G C 0.642 175.460 174.900 -0.136 0.000 1.042 116 G CA 0.913 45.966 45.100 -0.078 0.000 0.775 116 G HN 0.454 nan 8.290 nan 0.000 0.501 117 T N -1.836 112.517 114.554 -0.334 0.000 3.719 117 T HA 0.244 4.667 4.350 0.122 0.000 0.285 117 T C 0.961 175.389 174.700 -0.453 0.000 0.963 117 T CA 1.119 63.065 62.100 -0.257 0.000 1.154 117 T CB 0.286 69.068 68.868 -0.144 0.000 1.123 117 T HN 1.152 nan 8.240 nan 0.000 0.448 118 T N 0.683 114.926 114.554 -0.519 0.000 2.952 118 T HA 0.772 5.195 4.350 0.122 0.000 0.286 118 T C -1.515 172.689 174.700 -0.826 0.000 1.024 118 T CA -0.619 61.184 62.100 -0.495 0.000 1.029 118 T CB 1.474 70.235 68.868 -0.179 0.000 1.094 118 T HN 0.220 nan 8.240 nan 0.000 0.515 119 Y N -1.436 118.878 120.300 0.023 0.000 2.457 119 Y HA 0.433 5.056 4.550 0.122 0.000 0.343 119 Y C 0.773 176.699 175.900 0.043 0.000 0.994 119 Y CA -1.414 56.690 58.100 0.006 0.000 1.031 119 Y CB 1.445 39.907 38.460 0.003 0.000 1.246 119 Y HN 0.784 nan 8.280 nan 0.000 0.449 120 c N 2.436 121.135 118.600 0.166 0.000 2.576 120 c HA 0.253 4.896 4.570 0.122 0.000 0.267 120 c C 0.482 174.663 174.090 0.153 0.000 1.364 120 c CA 0.097 56.525 56.329 0.166 0.000 1.723 120 c CB -1.450 41.134 42.510 0.123 0.000 1.778 120 c HN 0.504 nan 8.230 nan 0.000 0.572 121 L N 0.514 121.793 121.223 0.093 0.000 2.362 121 L HA 0.368 4.781 4.340 0.122 0.000 0.275 121 L C -0.072 176.919 176.870 0.200 0.000 0.998 121 L CA 0.160 54.993 54.840 -0.012 0.000 0.820 121 L CB 1.682 43.447 42.059 -0.491 0.000 1.270 121 L HN -0.053 nan 8.230 nan 0.000 0.415 122 S N 1.368 117.302 115.700 0.390 0.000 2.616 122 S HA 0.699 5.242 4.470 0.122 0.000 0.277 122 S C 0.215 175.123 174.600 0.513 0.000 1.234 122 S CA -0.647 57.781 58.200 0.378 0.000 1.028 122 S CB 1.813 65.198 63.200 0.309 0.000 0.988 122 S HN 0.687 nan 8.310 nan 0.000 0.522 123 A N 2.000 124.990 122.820 0.284 0.000 2.259 123 A HA 0.600 4.993 4.320 0.122 0.000 0.278 123 A C 0.541 178.064 177.584 -0.103 0.000 1.107 123 A CA -0.654 51.478 52.037 0.158 0.000 0.828 123 A CB -0.164 18.858 19.000 0.035 0.000 1.111 123 A HN 0.943 nan 8.150 nan 0.000 0.498 124 S N -0.505 114.829 115.700 -0.611 0.000 2.560 124 S HA 0.426 4.969 4.470 0.122 0.000 0.284 124 S C 0.906 175.352 174.600 -0.257 0.000 1.327 124 S CA 0.134 57.916 58.200 -0.698 0.000 1.055 124 S CB 0.270 62.910 63.200 -0.933 0.000 0.868 124 S HN 2.517 nan 8.310 nan 0.000 0.506 125 G N 1.288 109.999 108.800 -0.148 0.000 2.289 125 G HA2 -0.234 3.799 3.960 0.122 0.000 0.280 125 G HA3 -0.234 3.799 3.960 0.122 0.000 0.280 125 G C 0.206 175.098 174.900 -0.014 0.000 1.089 125 G CA 0.150 45.211 45.100 -0.065 0.000 0.939 125 G HN 1.139 nan 8.290 nan 0.000 0.499 126 Q N -2.650 117.162 119.800 0.019 0.000 2.426 126 Q HA -0.180 4.233 4.340 0.122 0.000 0.254 126 Q C 1.574 177.621 176.000 0.079 0.000 1.017 126 Q CA 2.279 58.124 55.803 0.070 0.000 1.083 126 Q CB -1.497 27.283 28.738 0.070 0.000 1.552 126 Q HN 2.039 nan 8.270 nan 0.000 0.532 127 G N -1.347 107.486 108.800 0.054 0.000 2.667 127 G HA2 0.263 4.297 3.960 0.122 0.000 0.250 127 G HA3 0.263 4.297 3.960 0.122 0.000 0.250 127 G C 0.814 175.786 174.900 0.120 0.000 1.212 127 G CA 0.145 45.284 45.100 0.065 0.000 0.874 127 G HN 0.321 nan 8.290 nan 0.000 0.561 128 S N -0.090 115.693 115.700 0.139 0.000 2.345 128 S HA -0.122 4.421 4.470 0.122 0.000 0.219 128 S C 1.406 176.145 174.600 0.232 0.000 1.031 128 S CA 0.975 59.312 58.200 0.229 0.000 0.984 128 S CB -0.317 63.036 63.200 0.255 0.000 0.874 128 S HN 0.521 nan 8.310 nan 0.000 0.451 129 N N 1.536 120.263 118.700 0.045 0.000 2.895 129 N HA 0.279 5.093 4.740 0.122 0.000 0.277 129 N C 0.703 176.124 175.510 -0.148 0.000 1.185 129 N CA 0.344 53.187 53.050 -0.345 0.000 1.106 129 N CB 0.256 38.518 38.487 -0.375 0.000 1.422 129 N HN 0.456 nan 8.380 nan 0.000 0.521 130 G N 2.011 110.807 108.800 -0.007 0.000 2.464 130 G HA2 -0.198 3.835 3.960 0.122 0.000 0.217 130 G HA3 -0.198 3.835 3.960 0.122 0.000 0.217 130 G C 1.488 176.405 174.900 0.029 0.000 1.138 130 G CA -0.021 45.233 45.100 0.256 0.000 0.793 130 G HN 0.428 nan 8.290 nan 0.000 0.539 131 N N 1.190 119.770 118.700 -0.199 0.000 2.192 131 N HA -0.106 4.707 4.740 0.122 0.000 0.188 131 N C 2.211 177.732 175.510 0.019 0.000 1.013 131 N CA 1.319 54.284 53.050 -0.141 0.000 0.863 131 N CB -0.202 38.073 38.487 -0.354 0.000 0.990 131 N HN 0.314 nan 8.380 nan 0.000 0.430 132 A N -0.847 121.952 122.820 -0.035 0.000 2.178 132 A HA 0.393 4.786 4.320 0.122 0.000 0.211 132 A C 1.914 179.575 177.584 0.129 0.000 1.157 132 A CA 1.003 53.065 52.037 0.041 0.000 0.780 132 A CB -0.116 18.877 19.000 -0.013 0.000 0.828 132 A HN 0.266 nan 8.150 nan 0.000 0.476 133 A N -1.039 121.926 122.820 0.241 0.000 2.220 133 A HA 0.262 4.655 4.320 0.122 0.000 0.211 133 A C 1.875 179.732 177.584 0.455 0.000 1.176 133 A CA 0.734 52.991 52.037 0.366 0.000 0.834 133 A CB -0.447 18.884 19.000 0.552 0.000 0.868 133 A HN 0.508 nan 8.150 nan 0.000 0.488 134 M N 0.169 120.001 119.600 0.387 0.000 2.115 134 M HA -0.254 4.299 4.480 0.122 0.000 0.258 134 M C 2.292 178.721 176.300 0.215 0.000 1.071 134 M CA 2.230 57.714 55.300 0.306 0.000 1.100 134 M CB -0.279 32.355 32.600 0.058 0.000 1.292 134 M HN 0.430 nan 8.290 nan 0.000 0.415 135 A N -0.502 122.379 122.820 0.102 0.000 1.902 135 A HA -0.144 4.249 4.320 0.122 0.000 0.217 135 A C 2.030 179.637 177.584 0.038 0.000 1.181 135 A CA 2.163 54.215 52.037 0.024 0.000 0.623 135 A CB -0.985 18.014 19.000 -0.002 0.000 0.818 135 A HN 0.679 nan 8.150 nan 0.000 0.443 136 S N 0.029 115.775 115.700 0.077 0.000 2.440 136 S HA -0.136 4.407 4.470 0.122 0.000 0.238 136 S C 1.609 176.246 174.600 0.062 0.000 1.010 136 S CA 1.307 59.547 58.200 0.066 0.000 0.972 136 S CB -0.178 63.073 63.200 0.086 0.000 0.774 136 S HN 0.606 nan 8.310 nan 0.000 0.501 137 Q N -0.182 119.674 119.800 0.092 0.000 2.360 137 Q HA 0.312 4.725 4.340 0.122 0.000 0.202 137 Q C 1.537 177.549 176.000 0.020 0.000 0.915 137 Q CA 0.692 56.521 55.803 0.043 0.000 0.943 137 Q CB 0.215 28.965 28.738 0.020 0.000 1.064 137 Q HN 0.633 nan 8.270 nan 0.000 0.511 138 G N -0.522 108.284 108.800 0.011 0.000 2.255 138 G HA2 -0.199 3.834 3.960 0.122 0.000 0.196 138 G HA3 -0.199 3.834 3.960 0.122 0.000 0.196 138 G C 0.093 174.922 174.900 -0.118 0.000 0.998 138 G CA -0.237 44.838 45.100 -0.043 0.000 0.656 138 G HN 0.285 nan 8.290 nan 0.000 0.490 139 c N 3.110 121.663 118.600 -0.079 0.000 2.158 139 c HA 0.662 5.305 4.570 0.122 0.000 0.350 139 c C 0.612 174.406 174.090 -0.495 0.000 1.064 139 c CA -0.050 56.124 56.329 -0.258 0.000 1.507 139 c CB -1.392 41.188 42.510 0.118 0.000 1.934 139 c HN 0.622 nan 8.230 nan 0.000 0.479 140 K N 2.462 122.352 120.400 -0.850 0.000 2.533 140 K HA 0.692 5.085 4.320 0.122 0.000 0.272 140 K C -3.394 172.771 176.600 -0.726 0.000 0.985 140 K CA -1.647 54.273 56.287 -0.613 0.000 0.876 140 K CB 0.777 33.130 32.500 -0.247 0.000 1.452 140 K HN -0.028 nan 8.250 nan 0.000 0.439 141 P HA -0.004 nan 4.420 nan 0.000 0.269 141 P C -0.846 176.413 177.300 -0.069 0.000 1.215 141 P CA -0.595 62.497 63.100 -0.014 0.000 0.780 141 P CB 0.310 32.070 31.700 0.101 0.000 0.898 142 L N 2.578 123.795 121.223 -0.010 0.000 2.456 142 L HA 0.371 4.785 4.340 0.122 0.000 0.277 142 L C -0.102 176.761 176.870 -0.011 0.000 1.124 142 L CA 0.206 55.034 54.840 -0.019 0.000 0.880 142 L CB -1.036 41.029 42.059 0.010 0.000 1.192 142 L HN 0.415 nan 8.230 nan 0.000 0.463 143 A N 6.176 128.982 122.820 -0.023 0.000 2.586 143 A HA 0.475 4.868 4.320 0.122 0.000 0.320 143 A C -0.886 176.688 177.584 -0.016 0.000 1.281 143 A CA -0.633 51.395 52.037 -0.015 0.000 0.775 143 A CB 0.128 19.118 19.000 -0.017 0.000 1.122 143 A HN 0.497 nan 8.150 nan 0.000 0.470 144 L N 4.128 125.344 121.223 -0.012 0.000 2.455 144 L HA 0.308 4.721 4.340 0.122 0.000 0.272 144 L C -1.152 175.711 176.870 -0.012 0.000 1.174 144 L CA -1.026 53.806 54.840 -0.012 0.000 0.869 144 L CB -0.155 41.898 42.059 -0.010 0.000 1.130 144 L HN 0.582 nan 8.230 nan 0.000 0.474 145 P HA 0.116 nan 4.420 nan 0.000 0.275 145 P C -0.607 176.686 177.300 -0.011 0.000 1.266 145 P CA -0.645 62.448 63.100 -0.012 0.000 0.793 145 P CB 0.650 32.342 31.700 -0.013 0.000 1.074 146 E N 1.722 121.916 120.200 -0.010 0.000 2.289 146 E HA 0.108 4.531 4.350 0.122 0.000 0.278 146 E C -0.317 176.276 176.600 -0.011 0.000 1.032 146 E CA -0.451 55.943 56.400 -0.009 0.000 0.854 146 E CB 0.080 29.776 29.700 -0.007 0.000 1.046 146 E HN 0.391 nan 8.360 nan 0.000 0.409 147 L N 4.448 125.664 121.223 -0.012 0.000 3.052 147 L HA -0.231 4.182 4.340 0.122 0.000 0.652 147 L C -0.476 176.383 176.870 -0.018 0.000 1.019 147 L CA 0.365 55.196 54.840 -0.014 0.000 1.317 147 L CB -1.099 40.953 42.059 -0.013 0.000 1.728 147 L HN 0.755 nan 8.230 nan 0.000 0.839 148 L N 3.151 124.361 121.223 -0.021 0.000 2.574 148 L HA 0.065 4.478 4.340 0.122 0.000 0.281 148 L C 1.050 177.901 176.870 -0.033 0.000 1.212 148 L CA 0.333 55.156 54.840 -0.027 0.000 1.082 148 L CB -0.118 41.924 42.059 -0.029 0.000 1.362 148 L HN 0.474 nan 8.230 nan 0.000 0.451 149 T N 2.336 116.872 114.554 -0.031 0.000 2.794 149 T HA 0.369 4.792 4.350 0.122 0.000 0.304 149 T C -0.077 174.595 174.700 -0.046 0.000 0.973 149 T CA -0.170 61.910 62.100 -0.033 0.000 0.972 149 T CB 0.443 69.296 68.868 -0.024 0.000 0.952 149 T HN 0.368 nan 8.240 nan 0.000 0.509 150 E N 2.135 122.297 120.200 -0.062 0.000 2.388 150 E HA 0.338 4.761 4.350 0.122 0.000 0.289 150 E C -1.132 175.402 176.600 -0.110 0.000 0.944 150 E CA -0.624 55.722 56.400 -0.089 0.000 0.792 150 E CB 1.153 30.781 29.700 -0.120 0.000 1.239 150 E HN 0.514 nan 8.360 nan 0.000 0.412 151 D N 0.568 120.905 120.400 -0.104 0.000 2.525 151 D HA 0.191 4.904 4.640 0.122 0.000 0.231 151 D C -0.546 175.685 176.300 -0.115 0.000 1.216 151 D CA -0.212 53.724 54.000 -0.106 0.000 0.813 151 D CB 0.855 41.620 40.800 -0.057 0.000 1.108 151 D HN 0.101 nan 8.370 nan 0.000 0.524 152 S N 0.629 116.262 115.700 -0.112 0.000 2.653 152 S HA 0.315 4.858 4.470 0.122 0.000 0.272 152 S C -1.027 173.569 174.600 -0.007 0.000 1.221 152 S CA -0.725 57.449 58.200 -0.043 0.000 1.149 152 S CB 0.121 63.316 63.200 -0.009 0.000 1.029 152 S HN 0.050 nan 8.310 nan 0.000 0.481 153 Y N 2.479 122.794 120.300 0.025 0.000 2.336 153 Y HA 0.234 4.857 4.550 0.122 0.000 0.331 153 Y C 1.043 176.967 175.900 0.040 0.000 1.211 153 Y CA -0.630 57.493 58.100 0.038 0.000 1.346 153 Y CB 0.465 38.957 38.460 0.054 0.000 1.271 153 Y HN 0.458 nan 8.280 nan 0.000 0.538 154 N N 1.085 119.916 118.700 0.218 0.000 2.470 154 N HA 0.005 4.818 4.740 0.122 0.000 0.268 154 N C 0.489 176.073 175.510 0.123 0.000 1.136 154 N CA 0.258 53.387 53.050 0.132 0.000 0.961 154 N CB 1.080 39.623 38.487 0.093 0.000 1.067 154 N HN 0.708 nan 8.380 nan 0.000 0.468 155 T N 1.834 116.448 114.554 0.100 0.000 2.867 155 T HA -0.172 4.251 4.350 0.122 0.000 0.268 155 T C 0.834 175.574 174.700 0.067 0.000 1.057 155 T CA 1.617 63.767 62.100 0.084 0.000 1.136 155 T CB -0.186 68.723 68.868 0.069 0.000 0.874 155 T HN 0.738 nan 8.240 nan 0.000 0.466 156 D N 1.013 121.447 120.400 0.055 0.000 2.347 156 D HA -0.004 4.709 4.640 0.122 0.000 0.215 156 D C 1.675 178.009 176.300 0.056 0.000 0.976 156 D CA 0.175 54.200 54.000 0.043 0.000 0.884 156 D CB -0.387 40.430 40.800 0.028 0.000 0.915 156 D HN 0.288 nan 8.370 nan 0.000 0.526 157 V N 0.173 120.131 119.914 0.074 0.000 2.825 157 V HA 0.154 4.348 4.120 0.122 0.000 0.246 157 V C 0.988 177.176 176.094 0.158 0.000 1.068 157 V CA 0.493 62.848 62.300 0.091 0.000 1.088 157 V CB 0.015 31.882 31.823 0.073 0.000 0.733 157 V HN 0.253 nan 8.190 nan 0.000 0.468 158 I N 1.108 121.762 120.570 0.141 0.000 2.517 158 I HA 0.317 4.560 4.170 0.122 0.000 0.280 158 I C 0.076 176.266 176.117 0.122 0.000 1.061 158 I CA -0.050 61.364 61.300 0.189 0.000 1.091 158 I CB 1.772 39.787 38.000 0.026 0.000 1.205 158 I HN 0.224 nan 8.210 nan 0.000 0.459 159 S N 3.327 119.095 115.700 0.114 0.000 2.694 159 S HA 0.248 4.791 4.470 0.122 0.000 0.278 159 S C 0.969 175.664 174.600 0.158 0.000 1.152 159 S CA -0.501 57.748 58.200 0.082 0.000 1.010 159 S CB 1.221 64.428 63.200 0.012 0.000 1.104 159 S HN 0.690 nan 8.310 nan 0.000 0.547 160 D N -0.281 120.182 120.400 0.105 0.000 2.317 160 D HA -0.028 4.685 4.640 0.122 0.000 0.211 160 D C 1.025 177.419 176.300 0.156 0.000 0.966 160 D CA 0.454 54.533 54.000 0.132 0.000 0.876 160 D CB 0.029 40.867 40.800 0.064 0.000 0.927 160 D HN 0.273 nan 8.370 nan 0.000 0.519 161 K N 0.389 120.798 120.400 0.014 0.000 2.287 161 K HA 0.266 4.659 4.320 0.122 0.000 0.199 161 K C 1.284 177.665 176.600 -0.365 0.000 1.061 161 K CA 0.785 57.010 56.287 -0.103 0.000 0.976 161 K CB 1.492 33.926 32.500 -0.111 0.000 0.898 161 K HN 0.326 nan 8.250 nan 0.000 0.492 162 G N 0.017 108.471 108.800 -0.577 0.000 2.393 162 G HA2 0.281 4.314 3.960 0.122 0.000 0.264 162 G HA3 0.281 4.314 3.960 0.122 0.000 0.264 162 G C -1.633 172.907 174.900 -0.601 0.000 1.221 162 G CA -0.832 43.745 45.100 -0.871 0.000 0.912 162 G HN -0.045 nan 8.290 nan 0.000 0.483 163 F N 2.054 122.004 119.950 -0.000 0.000 2.344 163 F HA 0.433 5.033 4.527 0.122 0.000 0.344 163 F C -1.369 174.413 175.800 -0.029 0.000 1.140 163 F CA -2.254 55.767 58.000 0.035 0.000 1.256 163 F CB 1.049 40.114 39.000 0.108 0.000 1.573 163 F HN 0.119 nan 8.300 nan 0.000 0.547 164 P HA -0.313 nan 4.420 nan 0.000 0.218 164 P C 1.327 178.630 177.300 0.004 0.000 1.132 164 P CA 2.103 65.202 63.100 -0.001 0.000 0.968 164 P CB 0.252 31.954 31.700 0.004 0.000 0.783 165 K N -0.723 119.691 120.400 0.024 0.000 2.585 165 K HA -0.043 4.350 4.320 0.122 0.000 0.194 165 K C 0.950 177.545 176.600 -0.008 0.000 1.037 165 K CA 0.507 56.793 56.287 -0.001 0.000 0.964 165 K CB -0.877 31.619 32.500 -0.006 0.000 0.787 165 K HN 0.400 nan 8.250 nan 0.000 0.488 166 I N -0.977 119.602 120.570 0.015 0.000 2.377 166 I HA 0.237 4.480 4.170 0.122 0.000 0.282 166 I C -0.646 175.453 176.117 -0.030 0.000 1.091 166 I CA -0.824 60.473 61.300 -0.006 0.000 1.207 166 I CB 1.038 39.047 38.000 0.014 0.000 1.429 166 I HN -0.163 nan 8.210 nan 0.000 0.491 167 S N 6.559 122.231 115.700 -0.045 0.000 2.548 167 S HA 0.447 4.990 4.470 0.122 0.000 0.277 167 S C -2.208 172.356 174.600 -0.060 0.000 1.315 167 S CA -1.214 56.952 58.200 -0.058 0.000 1.050 167 S CB 0.266 63.434 63.200 -0.053 0.000 0.918 167 S HN 0.542 nan 8.310 nan 0.000 0.497 168 P HA 0.186 nan 4.420 nan 0.000 0.267 168 P C -0.964 176.299 177.300 -0.062 0.000 1.200 168 P CA -0.205 62.858 63.100 -0.062 0.000 0.772 168 P CB 0.443 32.106 31.700 -0.062 0.000 0.855 169 L N 2.641 123.825 121.223 -0.066 0.000 2.362 169 L HA 0.346 4.760 4.340 0.122 0.000 0.275 169 L C 1.345 178.168 176.870 -0.077 0.000 0.998 169 L CA -0.417 54.379 54.840 -0.073 0.000 0.820 169 L CB 2.158 44.169 42.059 -0.080 0.000 1.270 169 L HN 0.402 nan 8.230 nan 0.000 0.415 170 T N -1.975 112.533 114.554 -0.077 0.000 2.978 170 T HA 0.199 4.622 4.350 0.122 0.000 0.248 170 T C 0.652 175.302 174.700 -0.085 0.000 1.018 170 T CA 0.310 62.366 62.100 -0.073 0.000 1.026 170 T CB 0.275 69.108 68.868 -0.059 0.000 1.032 170 T HN 0.687 nan 8.240 nan 0.000 0.485 171 N N 1.553 120.193 118.700 -0.100 0.000 2.930 171 N HA 0.410 5.223 4.740 0.122 0.000 0.304 171 N C 1.574 176.993 175.510 -0.152 0.000 1.223 171 N CA 0.003 52.984 53.050 -0.116 0.000 1.498 171 N CB -0.644 37.789 38.487 -0.089 0.000 0.848 171 N HN 0.150 nan 8.380 nan 0.000 1.273 172 A N 0.009 122.745 122.820 -0.140 0.000 2.168 172 A HA -0.024 4.369 4.320 0.122 0.000 0.215 172 A C 1.465 178.927 177.584 -0.203 0.000 1.152 172 A CA 1.035 52.960 52.037 -0.186 0.000 0.716 172 A CB -0.621 18.299 19.000 -0.134 0.000 0.794 172 A HN 0.413 nan 8.150 nan 0.000 0.465 173 Q N -0.516 119.193 119.800 -0.152 0.000 2.369 173 Q HA 0.055 4.468 4.340 0.122 0.000 0.206 173 Q C 1.804 177.718 176.000 -0.143 0.000 0.963 173 Q CA 1.066 56.792 55.803 -0.128 0.000 0.894 173 Q CB -0.454 28.229 28.738 -0.093 0.000 0.965 173 Q HN 0.564 nan 8.270 nan 0.000 0.475 174 G N -0.092 108.594 108.800 -0.190 0.000 2.712 174 G HA2 -0.106 3.927 3.960 0.122 0.000 0.212 174 G HA3 -0.106 3.927 3.960 0.122 0.000 0.212 174 G C 0.144 174.903 174.900 -0.236 0.000 1.142 174 G CA -0.261 44.723 45.100 -0.193 0.000 0.789 174 G HN 0.251 nan 8.290 nan 0.000 0.535 175 Q N 0.533 120.118 119.800 -0.358 0.000 2.297 175 Q HA 0.447 4.860 4.340 0.122 0.000 0.267 175 Q C 0.915 176.802 176.000 -0.188 0.000 1.006 175 Q CA -0.102 55.388 55.803 -0.523 0.000 0.896 175 Q CB 1.503 29.512 28.738 -1.214 0.000 1.186 175 Q HN 0.235 nan 8.270 nan 0.000 0.392 176 G N 2.296 111.115 108.800 0.031 0.000 3.182 176 G HA2 0.120 4.153 3.960 0.122 0.000 0.167 176 G HA3 0.120 4.153 3.960 0.122 0.000 0.167 176 G C -0.654 174.415 174.900 0.283 0.000 1.537 176 G CA -0.498 44.702 45.100 0.168 0.000 1.046 176 G HN 0.511 nan 8.290 nan 0.000 0.580 177 K N 0.669 121.229 120.400 0.267 0.000 2.379 177 K HA 0.311 4.704 4.320 0.122 0.000 0.284 177 K C 0.058 176.814 176.600 0.261 0.000 1.044 177 K CA -0.110 56.322 56.287 0.242 0.000 0.974 177 K CB 0.339 32.946 32.500 0.179 0.000 0.962 177 K HN 0.260 nan 8.250 nan 0.000 0.474 178 S N 1.736 117.535 115.700 0.166 0.000 2.593 178 S HA 0.299 4.842 4.470 0.122 0.000 0.269 178 S C 0.139 174.713 174.600 -0.044 0.000 1.334 178 S CA 0.462 58.585 58.200 -0.128 0.000 1.015 178 S CB 1.017 64.037 63.200 -0.300 0.000 0.912 178 S HN 0.908 nan 8.310 nan 0.000 0.541 179 G N 1.689 110.453 108.800 -0.061 0.000 2.353 179 G HA2 -0.153 3.880 3.960 0.122 0.000 0.294 179 G HA3 -0.153 3.880 3.960 0.122 0.000 0.294 179 G C 0.125 175.040 174.900 0.025 0.000 1.077 179 G CA 0.162 45.249 45.100 -0.022 0.000 1.098 179 G HN 0.622 nan 8.290 nan 0.000 0.511 180 E N -2.027 118.219 120.200 0.077 0.000 2.756 180 E HA 0.141 4.564 4.350 0.122 0.000 0.218 180 E C 0.651 177.302 176.600 0.086 0.000 1.042 180 E CA 0.937 57.383 56.400 0.077 0.000 1.713 180 E CB 0.639 30.418 29.700 0.130 0.000 2.443 180 E HN 0.789 nan 8.360 nan 0.000 1.080 181 c N 0.530 119.212 118.600 0.136 0.000 2.608 181 c HA 0.767 5.410 4.570 0.122 0.000 0.325 181 c C 0.638 174.773 174.090 0.074 0.000 1.147 181 c CA -0.013 56.387 56.329 0.118 0.000 1.359 181 c CB 0.956 43.581 42.510 0.191 0.000 1.912 181 c HN 0.437 nan 8.230 nan 0.000 0.466 182 G N 4.266 113.073 108.800 0.012 0.000 3.959 182 G HA2 0.294 4.327 3.960 0.122 0.000 0.298 182 G HA3 0.294 4.327 3.960 0.122 0.000 0.298 182 G C 0.625 175.466 174.900 -0.099 0.000 1.211 182 G CA -0.046 44.994 45.100 -0.101 0.000 1.001 182 G HN 0.777 nan 8.290 nan 0.000 0.561 183 L N -1.117 120.038 121.223 -0.114 0.000 2.202 183 L HA 0.271 4.684 4.340 0.122 0.000 0.205 183 L C 1.682 178.321 176.870 -0.386 0.000 1.083 183 L CA 0.672 55.314 54.840 -0.330 0.000 0.790 183 L CB 0.042 41.760 42.059 -0.569 0.000 0.942 183 L HN 0.279 nan 8.230 nan 0.000 0.452 184 F N -1.154 118.870 119.950 0.123 0.000 2.765 184 F HA 0.114 4.714 4.527 0.122 0.000 0.302 184 F C 1.060 176.996 175.800 0.227 0.000 1.111 184 F CA -0.320 57.810 58.000 0.217 0.000 1.359 184 F CB -0.096 38.972 39.000 0.114 0.000 1.097 184 F HN -0.045 nan 8.300 nan 0.000 0.577 185 Q N 1.584 121.489 119.800 0.175 0.000 2.297 185 Q HA 0.326 4.739 4.340 0.122 0.000 0.267 185 Q C 0.306 176.430 176.000 0.207 0.000 1.006 185 Q CA -0.157 55.700 55.803 0.089 0.000 0.896 185 Q CB 1.184 29.815 28.738 -0.179 0.000 1.186 185 Q HN 0.271 nan 8.270 nan 0.000 0.392 186 A N 2.444 125.433 122.820 0.283 0.000 2.483 186 A HA 0.437 4.831 4.320 0.122 0.000 0.238 186 A C 0.141 177.772 177.584 0.078 0.000 1.070 186 A CA 0.239 52.440 52.037 0.274 0.000 0.770 186 A CB 0.227 19.405 19.000 0.298 0.000 1.008 186 A HN 0.777 nan 8.150 nan 0.000 0.497 187 A N 1.509 124.317 122.820 -0.020 0.000 2.407 187 A HA 0.454 4.847 4.320 0.122 0.000 0.248 187 A C 1.265 178.850 177.584 0.001 0.000 1.082 187 A CA 0.262 52.276 52.037 -0.038 0.000 0.785 187 A CB -0.059 18.887 19.000 -0.090 0.000 1.020 187 A HN 1.845 nan 8.150 nan 0.000 0.489 188 S N 0.719 116.422 115.700 0.004 0.000 2.786 188 S HA 0.455 4.998 4.470 0.122 0.000 0.223 188 S C 0.719 175.323 174.600 0.008 0.000 0.956 188 S CA 0.244 58.453 58.200 0.015 0.000 0.961 188 S CB -0.951 62.258 63.200 0.016 0.000 0.784 188 S HN 2.112 nan 8.310 nan 0.000 0.519 189 G N -0.120 108.678 108.800 -0.002 0.000 2.324 189 G HA2 0.489 4.522 3.960 0.122 0.000 0.293 189 G HA3 0.489 4.522 3.960 0.122 0.000 0.293 189 G C -0.737 174.151 174.900 -0.020 0.000 1.297 189 G CA -0.590 44.507 45.100 -0.005 0.000 0.853 189 G HN 0.854 nan 8.290 nan 0.000 0.535 190 A N 0.108 122.917 122.820 -0.018 0.000 2.600 190 A HA 0.311 4.704 4.320 0.122 0.000 0.244 190 A C 1.715 179.275 177.584 -0.040 0.000 1.016 190 A CA 1.631 53.652 52.037 -0.027 0.000 0.778 190 A CB -0.104 18.885 19.000 -0.018 0.000 0.920 190 A HN 1.423 nan 8.150 nan 0.000 0.513 191 Q N 3.191 122.956 119.800 -0.057 0.000 2.291 191 Q HA -0.123 4.290 4.340 0.122 0.000 0.206 191 Q C 1.743 177.714 176.000 -0.050 0.000 0.976 191 Q CA 1.580 57.343 55.803 -0.068 0.000 0.875 191 Q CB -0.473 28.210 28.738 -0.092 0.000 0.927 191 Q HN 0.934 nan 8.270 nan 0.000 0.450 192 A N 1.508 124.305 122.820 -0.038 0.000 2.032 192 A HA -0.204 4.189 4.320 0.122 0.000 0.221 192 A C 2.097 179.665 177.584 -0.026 0.000 1.165 192 A CA 2.104 54.123 52.037 -0.029 0.000 0.645 192 A CB -0.614 18.372 19.000 -0.022 0.000 0.807 192 A HN 0.692 nan 8.150 nan 0.000 0.453 193 T N -5.574 108.964 114.554 -0.026 0.000 3.087 193 T HA 0.243 4.666 4.350 0.122 0.000 0.283 193 T C 0.315 175.001 174.700 -0.024 0.000 0.956 193 T CA -0.348 61.738 62.100 -0.022 0.000 0.894 193 T CB -0.049 68.810 68.868 -0.016 0.000 1.160 193 T HN 0.291 nan 8.240 nan 0.000 0.532 194 N N 0.964 119.645 118.700 -0.031 0.000 2.619 194 N HA 0.442 5.255 4.740 0.122 0.000 0.294 194 N C -0.994 174.489 175.510 -0.043 0.000 1.279 194 N CA -0.490 52.541 53.050 -0.032 0.000 0.867 194 N CB 1.912 40.381 38.487 -0.030 0.000 1.329 194 N HN 0.021 nan 8.380 nan 0.000 0.557 195 T N 0.234 114.762 114.554 -0.042 0.000 2.845 195 T HA 0.557 4.980 4.350 0.122 0.000 0.288 195 T C 0.543 175.199 174.700 -0.074 0.000 0.980 195 T CA 0.184 62.254 62.100 -0.051 0.000 1.071 195 T CB 0.859 69.705 68.868 -0.037 0.000 0.941 195 T HN 0.805 nan 8.240 nan 0.000 0.487 196 G N 1.725 110.465 108.800 -0.100 0.000 2.548 196 G HA2 -0.072 3.961 3.960 0.122 0.000 0.208 196 G HA3 -0.072 3.961 3.960 0.122 0.000 0.208 196 G C -1.106 173.667 174.900 -0.211 0.000 1.308 196 G CA -0.635 44.376 45.100 -0.147 0.000 0.924 196 G HN 0.817 nan 8.290 nan 0.000 0.540 197 V N 1.424 121.127 119.914 -0.351 0.000 2.417 197 V HA 0.504 4.697 4.120 0.122 0.000 0.291 197 V C 1.375 177.063 176.094 -0.677 0.000 1.024 197 V CA 0.594 62.561 62.300 -0.556 0.000 0.861 197 V CB 1.411 32.755 31.823 -0.798 0.000 0.985 197 V HN 1.051 nan 8.190 nan 0.000 0.436 198 Q N 4.030 123.578 119.800 -0.421 0.000 2.398 198 Q HA 0.088 4.501 4.340 0.122 0.000 0.204 198 Q C -0.144 175.801 176.000 -0.092 0.000 0.932 198 Q CA 0.543 56.217 55.803 -0.215 0.000 0.916 198 Q CB -0.004 28.691 28.738 -0.071 0.000 1.024 198 Q HN 0.579 nan 8.270 nan 0.000 0.504 199 F N 0.979 120.940 119.950 0.018 0.000 2.890 199 F HA -0.210 4.390 4.527 0.122 0.000 0.333 199 F C -0.816 174.997 175.800 0.021 0.000 1.012 199 F CA 0.767 58.782 58.000 0.026 0.000 1.090 199 F CB -2.269 36.754 39.000 0.038 0.000 1.281 199 F HN 0.094 nan 8.300 nan 0.000 0.786 200 S N -1.405 114.359 115.700 0.106 0.000 2.570 200 S HA 0.742 5.285 4.470 0.122 0.000 0.270 200 S C 0.755 175.382 174.600 0.046 0.000 1.149 200 S CA -0.305 57.942 58.200 0.079 0.000 0.837 200 S CB 1.954 65.187 63.200 0.055 0.000 1.124 200 S HN 1.474 nan 8.310 nan 0.000 0.465 201 G N 0.182 109.007 108.800 0.041 0.000 2.184 201 G HA2 0.099 4.132 3.960 0.122 0.000 0.264 201 G HA3 0.099 4.132 3.960 0.122 0.000 0.264 201 G C 0.914 175.834 174.900 0.033 0.000 0.975 201 G CA 0.565 45.682 45.100 0.028 0.000 0.642 201 G HN 2.269 nan 8.290 nan 0.000 0.536 202 G N -1.612 107.218 108.800 0.050 0.000 2.237 202 G HA2 0.264 4.297 3.960 0.122 0.000 0.153 202 G HA3 0.264 4.297 3.960 0.122 0.000 0.153 202 G C 0.060 174.998 174.900 0.063 0.000 1.039 202 G CA 0.630 45.765 45.100 0.057 0.000 0.719 202 G HN 2.063 nan 8.290 nan 0.000 0.491 203 S N 0.715 116.459 115.700 0.073 0.000 2.422 203 S HA 0.804 5.347 4.470 0.122 0.000 0.308 203 S C 0.292 174.986 174.600 0.156 0.000 1.097 203 S CA -0.883 57.343 58.200 0.043 0.000 1.099 203 S CB 2.058 65.216 63.200 -0.071 0.000 0.976 203 S HN 0.922 nan 8.310 nan 0.000 0.471 204 R N 2.181 122.780 120.500 0.165 0.000 2.832 204 R HA 0.547 4.960 4.340 0.122 0.000 0.271 204 R C -1.050 175.381 176.300 0.219 0.000 0.996 204 R CA -1.029 55.249 56.100 0.297 0.000 0.977 204 R CB 0.714 31.143 30.300 0.214 0.000 1.168 204 R HN 0.631 nan 8.270 nan 0.000 0.482 205 I N 2.798 123.569 120.570 0.334 0.000 2.347 205 I HA 0.027 4.270 4.170 0.122 0.000 0.294 205 I C -0.065 176.166 176.117 0.191 0.000 1.090 205 I CA -0.244 61.180 61.300 0.206 0.000 1.314 205 I CB 0.365 38.502 38.000 0.227 0.000 1.423 205 I HN 0.468 nan 8.210 nan 0.000 0.503 206 N N 8.958 127.731 118.700 0.121 0.000 2.527 206 N HA 0.346 5.159 4.740 0.122 0.000 0.236 206 N C -1.084 174.483 175.510 0.096 0.000 0.999 206 N CA -0.192 52.923 53.050 0.109 0.000 0.935 206 N CB 0.618 39.156 38.487 0.086 0.000 1.132 206 N HN 0.471 nan 8.380 nan 0.000 0.511 207 L N 1.181 122.472 121.223 0.113 0.000 2.334 207 L HA 0.504 4.917 4.340 0.122 0.000 0.272 207 L C 1.271 178.200 176.870 0.098 0.000 1.020 207 L CA -0.957 53.942 54.840 0.098 0.000 0.812 207 L CB 1.542 43.672 42.059 0.118 0.000 1.264 207 L HN 0.714 nan 8.230 nan 0.000 0.439 208 G N 2.412 111.268 108.800 0.094 0.000 2.249 208 G HA2 -0.299 3.734 3.960 0.122 0.000 0.273 208 G HA3 -0.299 3.734 3.960 0.122 0.000 0.273 208 G C 0.513 175.521 174.900 0.179 0.000 1.036 208 G CA 0.260 45.436 45.100 0.127 0.000 0.824 208 G HN 0.677 nan 8.290 nan 0.000 0.504 209 L N -2.908 118.402 121.223 0.145 0.000 3.762 209 L HA -0.227 4.186 4.340 0.122 0.000 0.460 209 L C 1.948 178.945 176.870 0.212 0.000 1.255 209 L CA 1.168 56.110 54.840 0.171 0.000 0.783 209 L CB -1.338 40.831 42.059 0.182 0.000 1.600 209 L HN 2.014 nan 8.230 nan 0.000 0.862 210 G N -1.667 107.211 108.800 0.131 0.000 2.254 210 G HA2 -0.261 3.772 3.960 0.122 0.000 0.225 210 G HA3 -0.261 3.772 3.960 0.122 0.000 0.225 210 G C 0.870 175.766 174.900 -0.007 0.000 1.003 210 G CA 0.391 45.540 45.100 0.081 0.000 0.622 210 G HN 0.937 nan 8.290 nan 0.000 0.507 211 A N -0.185 122.615 122.820 -0.033 0.000 2.015 211 A HA 0.515 4.908 4.320 0.122 0.000 0.219 211 A C 1.138 178.706 177.584 -0.028 0.000 1.163 211 A CA 1.546 53.512 52.037 -0.117 0.000 0.646 211 A CB -0.161 18.787 19.000 -0.088 0.000 0.806 211 A HN 0.952 nan 8.150 nan 0.000 0.448 212 I N 0.522 121.113 120.570 0.034 0.000 2.542 212 I HA 0.255 4.498 4.170 0.122 0.000 0.278 212 I C -1.367 174.805 176.117 0.092 0.000 1.069 212 I CA -0.431 60.902 61.300 0.056 0.000 1.100 212 I CB 2.021 40.079 38.000 0.097 0.000 1.204 212 I HN -0.193 nan 8.210 nan 0.000 0.470 213 V N 4.672 124.623 119.914 0.061 0.000 2.398 213 V HA 0.673 4.866 4.120 0.122 0.000 0.286 213 V C 0.326 176.466 176.094 0.076 0.000 1.026 213 V CA -0.419 61.934 62.300 0.090 0.000 0.868 213 V CB 1.791 33.650 31.823 0.060 0.000 0.982 213 V HN 0.758 nan 8.190 nan 0.000 0.443 214 A N 3.252 126.172 122.820 0.167 0.000 2.293 214 A HA 0.591 4.984 4.320 0.122 0.000 0.312 214 A C 0.760 178.400 177.584 0.093 0.000 1.309 214 A CA -0.149 51.945 52.037 0.096 0.000 0.839 214 A CB 0.898 20.083 19.000 0.308 0.000 1.155 214 A HN 0.907 nan 8.150 nan 0.000 0.501 215 S N 1.039 116.730 115.700 -0.015 0.000 2.524 215 S HA 0.482 5.025 4.470 0.122 0.000 0.216 215 S C 0.764 175.293 174.600 -0.118 0.000 0.987 215 S CA 0.516 58.736 58.200 0.034 0.000 0.909 215 S CB 0.192 63.411 63.200 0.031 0.000 0.781 215 S HN 1.445 nan 8.310 nan 0.000 0.521 216 A N 1.054 123.641 122.820 -0.388 0.000 2.414 216 A HA 0.862 5.255 4.320 0.122 0.000 0.306 216 A C 0.031 177.117 177.584 -0.830 0.000 1.054 216 A CA -0.557 51.193 52.037 -0.478 0.000 0.724 216 A CB 1.017 19.886 19.000 -0.219 0.000 1.267 216 A HN 0.565 nan 8.150 nan 0.000 0.418 217 A N 1.135 123.478 122.820 -0.796 0.000 2.492 217 A HA 0.425 4.818 4.320 0.122 0.000 0.236 217 A C 0.997 178.482 177.584 -0.166 0.000 1.078 217 A CA 1.041 52.791 52.037 -0.478 0.000 0.773 217 A CB -0.101 18.915 19.000 0.027 0.000 1.023 217 A HN 1.520 nan 8.150 nan 0.000 0.504 218 Q N -2.229 117.592 119.800 0.036 0.000 2.261 218 Q HA -0.250 4.164 4.340 0.122 0.000 0.155 218 Q C -0.044 175.929 176.000 -0.045 0.000 0.598 218 Q CA 2.308 58.210 55.803 0.164 0.000 1.376 218 Q CB -1.870 26.991 28.738 0.204 0.000 1.356 218 Q HN 1.194 nan 8.270 nan 0.000 0.947 219 Q N -0.307 119.377 119.800 -0.193 0.000 2.414 219 Q HA 0.663 5.076 4.340 0.122 0.000 0.256 219 Q C -2.938 172.849 176.000 -0.354 0.000 0.974 219 Q CA -2.097 53.521 55.803 -0.309 0.000 0.723 219 Q CB 2.191 30.785 28.738 -0.240 0.000 1.281 219 Q HN -0.142 nan 8.270 nan 0.000 0.470 220 P HA 0.072 nan 4.420 nan 0.000 0.271 220 P C -0.429 176.720 177.300 -0.251 0.000 1.216 220 P CA 0.387 63.196 63.100 -0.485 0.000 0.771 220 P CB 1.203 32.480 31.700 -0.705 0.000 0.864 221 T N 0.803 115.268 114.554 -0.147 0.000 2.724 221 T HA 0.773 5.196 4.350 0.122 0.000 0.274 221 T C -0.727 173.932 174.700 -0.068 0.000 0.984 221 T CA -0.983 61.055 62.100 -0.104 0.000 1.024 221 T CB 1.831 70.649 68.868 -0.083 0.000 1.320 221 T HN 0.444 nan 8.240 nan 0.000 0.555 222 R N 0.168 120.632 120.500 -0.061 0.000 2.643 222 R HA 0.588 5.001 4.340 0.122 0.000 0.269 222 R C -3.216 173.049 176.300 -0.058 0.000 1.037 222 R CA -1.501 54.564 56.100 -0.058 0.000 0.894 222 R CB 1.858 32.123 30.300 -0.059 0.000 1.238 222 R HN 0.482 nan 8.270 nan 0.000 0.459 223 P HA 0.088 nan 4.420 nan 0.000 0.279 223 P C -1.287 175.981 177.300 -0.054 0.000 1.282 223 P CA -0.411 62.660 63.100 -0.048 0.000 0.788 223 P CB 0.513 32.191 31.700 -0.036 0.000 1.139 224 D N 1.023 121.388 120.400 -0.059 0.000 2.411 224 D HA 0.138 4.851 4.640 0.122 0.000 0.225 224 D C -0.697 175.536 176.300 -0.112 0.000 1.156 224 D CA -0.027 53.917 54.000 -0.093 0.000 0.874 224 D CB 0.073 40.804 40.800 -0.115 0.000 1.034 224 D HN 0.253 nan 8.370 nan 0.000 0.502 225 L N 3.307 124.490 121.223 -0.067 0.000 2.709 225 L HA 0.201 4.614 4.340 0.122 0.000 0.236 225 L C 0.603 177.386 176.870 -0.145 0.000 1.266 225 L CA -0.233 54.612 54.840 0.009 0.000 0.987 225 L CB 0.698 42.954 42.059 0.330 0.000 1.306 225 L HN 0.218 nan 8.230 nan 0.000 0.467 226 S N -0.449 114.965 115.700 -0.476 0.000 2.960 226 S HA 0.162 4.705 4.470 0.122 0.000 0.256 226 S C -0.242 174.017 174.600 -0.568 0.000 1.017 226 S CA -0.221 57.722 58.200 -0.428 0.000 1.144 226 S CB 0.532 63.604 63.200 -0.214 0.000 1.109 226 S HN 0.514 nan 8.310 nan 0.000 0.638 227 D N 0.043 119.907 120.400 -0.894 0.000 2.684 227 D HA 0.098 4.811 4.640 0.122 0.000 0.233 227 D C -0.789 175.150 176.300 -0.601 0.000 1.374 227 D CA -0.067 53.569 54.000 -0.607 0.000 0.906 227 D CB -0.104 40.495 40.800 -0.334 0.000 1.526 227 D HN 0.069 nan 8.370 nan 0.000 0.518 228 F N 0.791 120.626 119.950 -0.192 0.000 2.802 228 F HA -0.018 4.582 4.527 0.122 0.000 0.300 228 F C 2.436 178.189 175.800 -0.079 0.000 1.168 228 F CA 0.382 58.309 58.000 -0.122 0.000 1.433 228 F CB 0.082 39.002 39.000 -0.133 0.000 1.115 228 F HN 0.168 nan 8.300 nan 0.000 0.582 229 S N -1.839 113.854 115.700 -0.013 0.000 2.475 229 S HA 0.405 4.948 4.470 0.122 0.000 0.224 229 S C 1.615 176.193 174.600 -0.036 0.000 1.042 229 S CA 0.404 58.598 58.200 -0.009 0.000 0.935 229 S CB -0.045 63.147 63.200 -0.014 0.000 0.801 229 S HN 0.309 nan 8.310 nan 0.000 0.509 230 G N 1.459 110.213 108.800 -0.076 0.000 2.673 230 G HA2 0.242 4.275 3.960 0.122 0.000 0.185 230 G HA3 0.242 4.275 3.960 0.122 0.000 0.185 230 G C 0.992 175.832 174.900 -0.099 0.000 1.731 230 G CA 0.504 45.560 45.100 -0.073 0.000 0.788 230 G HN 0.242 nan 8.290 nan 0.000 0.793 231 T N 1.697 116.178 114.554 -0.123 0.000 2.718 231 T HA -0.130 4.293 4.350 0.122 0.000 0.266 231 T C 1.783 176.391 174.700 -0.154 0.000 1.033 231 T CA 2.160 64.180 62.100 -0.134 0.000 1.151 231 T CB -0.271 68.505 68.868 -0.153 0.000 0.853 231 T HN 0.802 nan 8.240 nan 0.000 0.466 232 A N -0.072 122.613 122.820 -0.225 0.000 2.631 232 A HA 0.430 4.823 4.320 0.122 0.000 0.294 232 A C 1.773 179.269 177.584 -0.147 0.000 1.156 232 A CA -0.482 51.412 52.037 -0.239 0.000 0.963 232 A CB 0.075 18.792 19.000 -0.472 0.000 1.202 232 A HN 0.030 nan 8.150 nan 0.000 0.523 233 R N 2.084 122.535 120.500 -0.081 0.000 2.103 233 R HA -0.195 4.219 4.340 0.122 0.000 0.242 233 R C 1.659 177.988 176.300 0.049 0.000 1.142 233 R CA 1.957 58.056 56.100 -0.002 0.000 0.960 233 R CB -0.403 29.891 30.300 -0.009 0.000 0.858 233 R HN 0.833 nan 8.270 nan 0.000 0.439 234 N N 0.554 119.270 118.700 0.026 0.000 2.192 234 N HA -0.206 4.607 4.740 0.122 0.000 0.188 234 N C 1.228 176.791 175.510 0.088 0.000 1.013 234 N CA 1.282 54.358 53.050 0.043 0.000 0.863 234 N CB -0.488 38.011 38.487 0.020 0.000 0.990 234 N HN 0.181 nan 8.380 nan 0.000 0.430 235 Q N -0.100 119.781 119.800 0.135 0.000 2.403 235 Q HA 0.369 4.782 4.340 0.122 0.000 0.203 235 Q C 1.883 178.097 176.000 0.356 0.000 0.932 235 Q CA 0.458 56.409 55.803 0.246 0.000 0.945 235 Q CB -0.060 28.860 28.738 0.304 0.000 1.045 235 Q HN 0.522 nan 8.270 nan 0.000 0.511 236 A N 0.337 123.352 122.820 0.324 0.000 1.908 236 A HA -0.208 4.185 4.320 0.122 0.000 0.218 236 A C 1.498 179.106 177.584 0.039 0.000 1.181 236 A CA 1.871 54.033 52.037 0.209 0.000 0.627 236 A CB -0.365 18.729 19.000 0.156 0.000 0.818 236 A HN 0.288 nan 8.150 nan 0.000 0.445 237 D N -0.637 119.796 120.400 0.055 0.000 2.336 237 D HA 0.082 4.796 4.640 0.122 0.000 0.229 237 D C 0.998 177.319 176.300 0.035 0.000 1.061 237 D CA 0.717 54.727 54.000 0.017 0.000 0.875 237 D CB -0.074 40.740 40.800 0.025 0.000 0.904 237 D HN 0.594 nan 8.370 nan 0.000 0.525 238 T N -2.672 111.931 114.554 0.081 0.000 2.788 238 T HA 0.011 4.434 4.350 0.122 0.000 0.287 238 T C 1.621 176.362 174.700 0.069 0.000 1.007 238 T CA -0.848 61.326 62.100 0.124 0.000 1.005 238 T CB 0.929 69.940 68.868 0.239 0.000 1.012 238 T HN -0.073 nan 8.240 nan 0.000 0.530 239 L N 0.294 121.552 121.223 0.058 0.000 2.089 239 L HA -0.159 4.254 4.340 0.122 0.000 0.213 239 L C 1.967 178.718 176.870 -0.197 0.000 1.079 239 L CA 2.061 56.847 54.840 -0.091 0.000 0.758 239 L CB -0.929 41.001 42.059 -0.214 0.000 0.891 239 L HN 0.837 nan 8.230 nan 0.000 0.433 240 Y N -0.385 119.951 120.300 0.061 0.000 2.395 240 Y HA -0.003 4.620 4.550 0.122 0.000 0.293 240 Y C 2.510 178.350 175.900 -0.100 0.000 1.123 240 Y CA 0.856 59.034 58.100 0.131 0.000 1.227 240 Y CB -0.630 37.980 38.460 0.250 0.000 1.012 240 Y HN 0.193 nan 8.280 nan 0.000 0.552 241 G N 0.366 109.046 108.800 -0.200 0.000 2.496 241 G HA2 -0.175 3.858 3.960 0.122 0.000 0.214 241 G HA3 -0.175 3.858 3.960 0.122 0.000 0.214 241 G C 1.565 176.190 174.900 -0.459 0.000 1.234 241 G CA 0.493 45.177 45.100 -0.693 0.000 0.807 241 G HN 0.222 nan 8.290 nan 0.000 0.543 242 K N 0.861 121.063 120.400 -0.330 0.000 2.107 242 K HA -0.202 4.191 4.320 0.122 0.000 0.211 242 K C 2.834 179.101 176.600 -0.556 0.000 1.049 242 K CA 1.330 57.322 56.287 -0.493 0.000 0.927 242 K CB -0.355 31.791 32.500 -0.591 0.000 0.714 242 K HN 0.278 nan 8.250 nan 0.000 0.452 243 A N 1.383 124.031 122.820 -0.288 0.000 1.858 243 A HA -0.235 4.158 4.320 0.122 0.000 0.216 243 A C 2.113 179.671 177.584 -0.042 0.000 1.190 243 A CA 1.613 53.616 52.037 -0.057 0.000 0.617 243 A CB -0.880 18.169 19.000 0.081 0.000 0.827 243 A HN 0.393 nan 8.150 nan 0.000 0.443 244 H N -0.152 118.845 119.070 -0.122 0.000 2.421 244 H HA -0.057 4.573 4.556 0.122 0.000 0.298 244 H C 2.277 177.462 175.328 -0.237 0.000 1.087 244 H CA 1.492 57.389 56.048 -0.251 0.000 1.330 244 H CB -0.061 29.259 29.762 -0.737 0.000 1.388 244 H HN 0.440 nan 8.280 nan 0.000 0.526 245 A N 0.028 122.694 122.820 -0.257 0.000 1.873 245 A HA -0.120 4.273 4.320 0.122 0.000 0.215 245 A C 2.740 180.204 177.584 -0.200 0.000 1.186 245 A CA 1.621 53.532 52.037 -0.210 0.000 0.616 245 A CB -0.569 18.304 19.000 -0.211 0.000 0.823 245 A HN 0.433 nan 8.150 nan 0.000 0.442 246 S N -0.074 115.505 115.700 -0.202 0.000 2.371 246 S HA -0.044 4.499 4.470 0.122 0.000 0.224 246 S C 1.783 176.352 174.600 -0.051 0.000 1.029 246 S CA 1.240 59.387 58.200 -0.088 0.000 0.978 246 S CB -0.471 62.735 63.200 0.010 0.000 0.833 246 S HN 0.522 nan 8.310 nan 0.000 0.466 247 I N 1.318 121.838 120.570 -0.083 0.000 2.264 247 I HA -0.208 4.035 4.170 0.122 0.000 0.248 247 I C 2.527 178.589 176.117 -0.091 0.000 1.111 247 I CA 1.136 62.405 61.300 -0.052 0.000 1.382 247 I CB -0.614 37.303 38.000 -0.138 0.000 1.060 247 I HN 0.283 nan 8.210 nan 0.000 0.418 248 T N -0.065 114.364 114.554 -0.207 0.000 2.812 248 T HA -0.124 4.299 4.350 0.122 0.000 0.264 248 T C 1.744 176.406 174.700 -0.063 0.000 1.042 248 T CA 1.089 63.097 62.100 -0.153 0.000 1.140 248 T CB -0.092 68.641 68.868 -0.225 0.000 0.870 248 T HN 0.357 nan 8.240 nan 0.000 0.445 249 E N 0.697 120.862 120.200 -0.058 0.000 2.204 249 E HA -0.066 4.357 4.350 0.122 0.000 0.195 249 E C 2.112 178.708 176.600 -0.006 0.000 0.990 249 E CA 0.474 56.858 56.400 -0.026 0.000 0.821 249 E CB -0.116 29.570 29.700 -0.023 0.000 0.750 249 E HN 0.376 nan 8.360 nan 0.000 0.477 250 L N 0.712 121.937 121.223 0.004 0.000 1.993 250 L HA -0.158 4.255 4.340 0.122 0.000 0.206 250 L C 2.261 179.144 176.870 0.023 0.000 1.074 250 L CA 1.249 56.102 54.840 0.022 0.000 0.746 250 L CB -0.322 41.767 42.059 0.049 0.000 0.896 250 L HN 0.201 nan 8.230 nan 0.000 0.435 251 L N -0.233 121.012 121.223 0.037 0.000 2.261 251 L HA -0.245 4.168 4.340 0.122 0.000 0.216 251 L C 2.470 179.352 176.870 0.019 0.000 1.114 251 L CA 0.952 55.815 54.840 0.038 0.000 0.777 251 L CB -0.576 41.523 42.059 0.066 0.000 0.910 251 L HN 0.545 nan 8.230 nan 0.000 0.440 252 Q N 0.667 120.473 119.800 0.009 0.000 2.472 252 Q HA -0.079 4.334 4.340 0.122 0.000 0.208 252 Q C 0.493 176.495 176.000 0.004 0.000 0.958 252 Q CA 0.114 55.920 55.803 0.005 0.000 0.932 252 Q CB 0.293 29.030 28.738 -0.002 0.000 1.007 252 Q HN 0.321 nan 8.270 nan 0.000 0.508 253 L N 1.590 122.816 121.223 0.004 0.000 2.278 253 L HA 0.392 4.805 4.340 0.122 0.000 0.287 253 L C -0.504 176.368 176.870 0.002 0.000 1.072 253 L CA -0.100 54.741 54.840 0.002 0.000 0.819 253 L CB 0.880 42.939 42.059 0.001 0.000 1.176 253 L HN 0.059 nan 8.230 nan 0.000 0.435 254 A N 4.712 127.532 122.820 0.001 0.000 2.462 254 A HA 0.259 4.652 4.320 0.122 0.000 0.243 254 A C 0.104 177.687 177.584 -0.000 0.000 1.076 254 A CA -0.268 51.769 52.037 0.001 0.000 0.773 254 A CB 0.074 19.074 19.000 0.000 0.000 1.010 254 A HN 0.810 nan 8.150 nan 0.000 0.493 255 Q N 1.420 121.219 119.800 -0.001 0.000 2.386 255 Q HA 0.348 4.761 4.340 0.122 0.000 0.282 255 Q C 0.626 176.627 176.000 0.002 0.000 1.050 255 Q CA 0.495 56.297 55.803 -0.000 0.000 0.918 255 Q CB 0.497 29.234 28.738 -0.002 0.000 1.266 255 Q HN 0.856 nan 8.270 nan 0.000 0.423 256 G N 2.832 111.636 108.800 0.007 0.000 2.525 256 G HA2 0.407 4.440 3.960 0.122 0.000 0.287 256 G HA3 0.407 4.440 3.960 0.122 0.000 0.287 256 G C -2.346 172.561 174.900 0.011 0.000 1.350 256 G CA -1.239 43.868 45.100 0.012 0.000 1.039 256 G HN 0.728 nan 8.290 nan 0.000 0.513 257 P HA 0.135 nan 4.420 nan 0.000 0.265 257 P C -0.626 176.675 177.300 0.003 0.000 1.193 257 P CA 0.378 63.479 63.100 0.001 0.000 0.765 257 P CB 0.922 32.620 31.700 -0.003 0.000 0.823 258 K N 3.631 124.024 120.400 -0.011 0.000 2.328 258 K HA 0.589 4.982 4.320 0.122 0.000 0.246 258 K C -2.483 174.098 176.600 -0.031 0.000 0.955 258 K CA -2.198 54.080 56.287 -0.014 0.000 0.817 258 K CB 1.108 33.599 32.500 -0.014 0.000 1.208 258 K HN 0.216 nan 8.250 nan 0.000 0.432 259 P HA 0.214 nan 4.420 nan 0.000 0.276 259 P C -0.488 176.775 177.300 -0.062 0.000 1.252 259 P CA -0.568 62.497 63.100 -0.058 0.000 0.802 259 P CB 0.837 32.501 31.700 -0.059 0.000 1.035 260 G N 0.136 108.886 108.800 -0.083 0.000 2.563 260 G HA2 0.051 4.084 3.960 0.122 0.000 0.283 260 G HA3 0.051 4.084 3.960 0.122 0.000 0.283 260 G C 0.472 175.327 174.900 -0.074 0.000 1.309 260 G CA -0.209 44.844 45.100 -0.079 0.000 1.022 260 G HN 0.342 nan 8.290 nan 0.000 0.501 261 Q N -0.968 118.793 119.800 -0.065 0.000 2.297 261 Q HA 0.054 4.467 4.340 0.122 0.000 0.204 261 Q C 1.319 177.278 176.000 -0.069 0.000 0.962 261 Q CA 1.037 56.807 55.803 -0.055 0.000 0.879 261 Q CB -0.127 28.587 28.738 -0.040 0.000 0.947 261 Q HN 0.714 nan 8.270 nan 0.000 0.462 262 T N -4.661 109.831 114.554 -0.103 0.000 2.865 262 T HA 0.418 4.841 4.350 0.122 0.000 0.294 262 T C 0.519 175.071 174.700 -0.246 0.000 1.119 262 T CA -0.770 61.245 62.100 -0.142 0.000 1.007 262 T CB 1.250 70.047 68.868 -0.118 0.000 1.225 262 T HN -0.226 nan 8.240 nan 0.000 0.515 263 E N 0.142 120.096 120.200 -0.410 0.000 2.106 263 E HA -0.043 4.380 4.350 0.122 0.000 0.192 263 E C 2.049 178.253 176.600 -0.660 0.000 0.984 263 E CA 0.775 56.783 56.400 -0.655 0.000 0.806 263 E CB -0.370 28.564 29.700 -1.276 0.000 0.750 263 E HN 0.450 nan 8.360 nan 0.000 0.458 264 V N 1.095 120.638 119.914 -0.620 0.000 2.324 264 V HA -0.274 3.919 4.120 0.122 0.000 0.250 264 V C 2.297 178.274 176.094 -0.194 0.000 1.060 264 V CA 1.862 63.965 62.300 -0.328 0.000 1.042 264 V CB -0.212 31.512 31.823 -0.165 0.000 0.650 264 V HN 0.282 nan 8.190 nan 0.000 0.450 265 E N -0.468 119.628 120.200 -0.173 0.000 2.112 265 E HA -0.126 4.297 4.350 0.122 0.000 0.190 265 E C 2.270 178.792 176.600 -0.130 0.000 0.979 265 E CA 1.499 57.827 56.400 -0.120 0.000 0.814 265 E CB -0.265 29.379 29.700 -0.093 0.000 0.762 265 E HN 0.645 nan 8.360 nan 0.000 0.460 266 T N 0.947 115.400 114.554 -0.169 0.000 2.803 266 T HA -0.152 4.271 4.350 0.122 0.000 0.269 266 T C 1.975 176.591 174.700 -0.141 0.000 1.052 266 T CA 1.437 63.445 62.100 -0.153 0.000 1.136 266 T CB -0.095 68.663 68.868 -0.184 0.000 0.864 266 T HN 0.157 nan 8.240 nan 0.000 0.467 267 M N 0.173 119.676 119.600 -0.162 0.000 2.193 267 M HA 0.060 4.613 4.480 0.122 0.000 0.265 267 M C 2.361 178.616 176.300 -0.076 0.000 1.071 267 M CA 1.307 56.545 55.300 -0.103 0.000 1.140 267 M CB -0.177 32.371 32.600 -0.088 0.000 1.369 267 M HN 0.040 nan 8.290 nan 0.000 0.423 268 K N 0.313 120.668 120.400 -0.075 0.000 2.044 268 K HA -0.178 4.215 4.320 0.122 0.000 0.210 268 K C 1.822 178.366 176.600 -0.093 0.000 1.049 268 K CA 1.227 57.476 56.287 -0.062 0.000 0.927 268 K CB -0.308 32.162 32.500 -0.050 0.000 0.713 268 K HN 0.108 nan 8.250 nan 0.000 0.443 269 L N 1.006 122.174 121.223 -0.093 0.000 2.012 269 L HA -0.175 4.238 4.340 0.122 0.000 0.210 269 L C 2.138 178.935 176.870 -0.122 0.000 1.073 269 L CA 1.612 56.394 54.840 -0.096 0.000 0.748 269 L CB -0.852 41.158 42.059 -0.082 0.000 0.891 269 L HN 0.216 nan 8.230 nan 0.000 0.431 270 L N -1.200 119.949 121.223 -0.123 0.000 2.141 270 L HA -0.162 4.251 4.340 0.122 0.000 0.209 270 L C 2.596 179.320 176.870 -0.243 0.000 1.094 270 L CA 0.919 55.677 54.840 -0.137 0.000 0.763 270 L CB -0.697 41.306 42.059 -0.093 0.000 0.908 270 L HN 0.256 nan 8.230 nan 0.000 0.437 271 A N -0.207 122.424 122.820 -0.315 0.000 1.978 271 A HA -0.253 4.140 4.320 0.122 0.000 0.220 271 A C 2.136 179.299 177.584 -0.703 0.000 1.170 271 A CA 1.531 53.134 52.037 -0.724 0.000 0.636 271 A CB -0.404 18.328 19.000 -0.447 0.000 0.810 271 A HN 0.527 nan 8.150 nan 0.000 0.448 272 Q N -0.312 119.281 119.800 -0.344 0.000 2.472 272 Q HA 0.042 4.455 4.340 0.122 0.000 0.208 272 Q C 0.014 175.907 176.000 -0.178 0.000 0.958 272 Q CA 0.426 56.096 55.803 -0.222 0.000 0.932 272 Q CB 0.081 28.738 28.738 -0.135 0.000 1.007 272 Q HN 0.540 nan 8.270 nan 0.000 0.508 273 K N -0.132 120.153 120.400 -0.193 0.000 2.098 273 K HA 0.217 4.610 4.320 0.122 0.000 0.258 273 K C 0.811 177.352 176.600 -0.099 0.000 0.973 273 K CA -0.292 55.924 56.287 -0.118 0.000 0.898 273 K CB 1.312 33.755 32.500 -0.095 0.000 1.057 273 K HN -0.159 nan 8.250 nan 0.000 0.447 274 T N 1.154 115.678 114.554 -0.051 0.000 2.674 274 T HA -0.177 4.246 4.350 0.122 0.000 0.265 274 T C 1.871 176.568 174.700 -0.005 0.000 1.039 274 T CA 1.693 63.782 62.100 -0.018 0.000 1.150 274 T CB -0.206 68.658 68.868 -0.007 0.000 0.864 274 T HN 0.748 nan 8.240 nan 0.000 0.427 275 A N 1.367 124.179 122.820 -0.014 0.000 2.084 275 A HA 0.034 4.428 4.320 0.122 0.000 0.221 275 A C 2.514 180.106 177.584 0.013 0.000 1.161 275 A CA 1.870 53.903 52.037 -0.007 0.000 0.653 275 A CB -0.964 18.024 19.000 -0.020 0.000 0.802 275 A HN 0.534 nan 8.150 nan 0.000 0.457 276 A N -0.462 122.364 122.820 0.010 0.000 1.841 276 A HA 0.006 4.399 4.320 0.122 0.000 0.214 276 A C 2.122 179.835 177.584 0.215 0.000 1.195 276 A CA 1.551 53.643 52.037 0.092 0.000 0.611 276 A CB -0.679 18.300 19.000 -0.036 0.000 0.835 276 A HN 0.672 nan 8.150 nan 0.000 0.443 277 L N 0.044 121.395 121.223 0.213 0.000 2.083 277 L HA -0.185 4.228 4.340 0.122 0.000 0.209 277 L C 1.810 178.747 176.870 0.111 0.000 1.083 277 L CA 2.206 57.189 54.840 0.238 0.000 0.752 277 L CB -0.488 41.700 42.059 0.214 0.000 0.899 277 L HN 0.398 nan 8.230 nan 0.000 0.433 278 D N -1.288 119.157 120.400 0.074 0.000 2.182 278 D HA -0.208 4.505 4.640 0.122 0.000 0.201 278 D C 2.181 178.514 176.300 0.054 0.000 0.986 278 D CA 1.499 55.531 54.000 0.054 0.000 0.847 278 D CB 0.146 40.963 40.800 0.029 0.000 0.942 278 D HN 0.431 nan 8.370 nan 0.000 0.467 279 S N 0.410 116.138 115.700 0.046 0.000 2.338 279 S HA -0.110 4.433 4.470 0.122 0.000 0.218 279 S C 2.233 176.844 174.600 0.018 0.000 1.032 279 S CA 0.507 58.733 58.200 0.045 0.000 0.999 279 S CB -0.250 62.970 63.200 0.034 0.000 0.905 279 S HN 0.161 nan 8.310 nan 0.000 0.439 280 I N 1.510 122.039 120.570 -0.067 0.000 2.145 280 I HA -0.301 3.942 4.170 0.122 0.000 0.244 280 I C 2.547 178.510 176.117 -0.255 0.000 1.075 280 I CA 1.747 62.895 61.300 -0.253 0.000 1.332 280 I CB -0.418 37.365 38.000 -0.361 0.000 1.033 280 I HN 0.366 nan 8.210 nan 0.000 0.410 281 K N -0.151 120.153 120.400 -0.160 0.000 2.147 281 K HA -0.215 4.178 4.320 0.122 0.000 0.205 281 K C 2.083 178.538 176.600 -0.241 0.000 1.049 281 K CA 1.523 57.658 56.287 -0.253 0.000 0.936 281 K CB -0.286 32.190 32.500 -0.041 0.000 0.722 281 K HN 0.221 nan 8.250 nan 0.000 0.446 282 F N 2.611 122.448 119.950 -0.189 0.000 2.098 282 F HA -0.176 4.346 4.527 -0.009 0.000 0.294 282 F C 2.357 178.060 175.800 -0.161 0.000 1.107 282 F CA 1.391 59.311 58.000 -0.133 0.000 1.234 282 F CB -0.189 38.765 39.000 -0.076 0.000 1.002 282 F HN -0.023 nan 8.300 nan 0.000 0.472 283 Q N 0.536 120.267 119.800 -0.114 0.000 2.045 283 Q HA -0.253 4.161 4.340 0.122 0.000 0.206 283 Q C 2.411 178.232 176.000 -0.299 0.000 0.991 283 Q CA 2.359 58.052 55.803 -0.184 0.000 0.851 283 Q CB -0.856 27.810 28.738 -0.120 0.000 0.911 283 Q HN 0.484 nan 8.270 nan 0.000 0.418 284 L N 0.222 121.227 121.223 -0.362 0.000 2.046 284 L HA -0.173 4.240 4.340 0.122 0.000 0.208 284 L C 2.615 179.313 176.870 -0.286 0.000 1.077 284 L CA 1.011 55.638 54.840 -0.355 0.000 0.747 284 L CB -0.693 41.009 42.059 -0.596 0.000 0.896 284 L HN 0.192 nan 8.230 nan 0.000 0.432 285 A N 0.073 122.671 122.820 -0.369 0.000 1.933 285 A HA -0.187 4.206 4.320 0.122 0.000 0.218 285 A C 2.543 180.017 177.584 -0.184 0.000 1.175 285 A CA 1.782 53.766 52.037 -0.087 0.000 0.628 285 A CB -0.702 18.250 19.000 -0.081 0.000 0.814 285 A HN 0.409 nan 8.150 nan 0.000 0.444 286 A N -0.319 122.264 122.820 -0.396 0.000 1.877 286 A HA -0.082 4.311 4.320 0.122 0.000 0.216 286 A C 2.453 179.932 177.584 -0.175 0.000 1.186 286 A CA 2.126 53.948 52.037 -0.359 0.000 0.620 286 A CB -0.966 17.719 19.000 -0.523 0.000 0.822 286 A HN 0.486 nan 8.150 nan 0.000 0.443 287 S N -0.146 115.469 115.700 -0.142 0.000 2.351 287 S HA -0.140 4.403 4.470 0.122 0.000 0.220 287 S C 1.737 176.317 174.600 -0.033 0.000 1.035 287 S CA 1.860 60.019 58.200 -0.067 0.000 1.031 287 S CB -0.765 62.408 63.200 -0.045 0.000 0.928 287 S HN 0.865 nan 8.310 nan 0.000 0.433 288 T N -0.881 113.669 114.554 -0.008 0.000 3.284 288 T HA 0.484 4.907 4.350 0.122 0.000 0.249 288 T C 1.078 175.787 174.700 0.016 0.000 0.944 288 T CA 0.262 62.378 62.100 0.027 0.000 0.919 288 T CB -0.223 68.697 68.868 0.087 0.000 1.089 288 T HN 0.469 nan 8.240 nan 0.000 0.576 289 G N 2.450 111.241 108.800 -0.014 0.000 2.468 289 G HA2 -0.341 3.692 3.960 0.122 0.000 0.311 289 G HA3 -0.341 3.692 3.960 0.122 0.000 0.311 289 G C 0.152 175.050 174.900 -0.003 0.000 0.942 289 G CA 1.239 46.329 45.100 -0.018 0.000 0.893 289 G HN 0.975 nan 8.290 nan 0.000 0.513 290 K N -1.834 118.575 120.400 0.016 0.000 2.270 290 K HA 0.820 5.213 4.320 0.122 0.000 0.248 290 K C -0.182 176.448 176.600 0.049 0.000 1.076 290 K CA -1.215 55.094 56.287 0.036 0.000 0.957 290 K CB 1.122 33.651 32.500 0.049 0.000 1.400 290 K HN -0.023 nan 8.250 nan 0.000 0.573 291 K N 0.055 120.500 120.400 0.075 0.000 2.166 291 K HA 0.269 4.662 4.320 0.122 0.000 0.245 291 K C 0.527 177.231 176.600 0.174 0.000 0.967 291 K CA -0.406 55.935 56.287 0.090 0.000 0.863 291 K CB 1.668 34.208 32.500 0.067 0.000 1.107 291 K HN 0.586 nan 8.250 nan 0.000 0.436 292 T N -0.423 114.226 114.554 0.159 0.000 2.867 292 T HA -0.129 4.294 4.350 0.122 0.000 0.268 292 T C 1.410 176.243 174.700 0.222 0.000 1.057 292 T CA 1.636 63.856 62.100 0.199 0.000 1.136 292 T CB -0.186 68.783 68.868 0.168 0.000 0.874 292 T HN 0.639 nan 8.240 nan 0.000 0.466 293 S N 2.107 117.895 115.700 0.147 0.000 2.469 293 S HA -0.112 4.431 4.470 0.122 0.000 0.238 293 S C 1.258 175.909 174.600 0.085 0.000 0.998 293 S CA 0.767 59.030 58.200 0.106 0.000 0.957 293 S CB -0.295 62.947 63.200 0.070 0.000 0.764 293 S HN 0.470 nan 8.310 nan 0.000 0.514 294 D N 0.243 120.690 120.400 0.079 0.000 2.347 294 D HA 0.032 4.745 4.640 0.122 0.000 0.213 294 D C -0.376 175.843 176.300 -0.134 0.000 0.985 294 D CA 0.549 54.518 54.000 -0.052 0.000 0.879 294 D CB -0.168 40.547 40.800 -0.141 0.000 0.919 294 D HN 0.498 nan 8.370 nan 0.000 0.526 295 Y N 0.904 121.219 120.300 0.026 0.000 2.888 295 Y HA 0.218 4.849 4.550 0.135 0.000 0.341 295 Y C 1.170 177.094 175.900 0.040 0.000 1.241 295 Y CA -0.286 57.833 58.100 0.033 0.000 1.440 295 Y CB 0.368 38.851 38.460 0.037 0.000 1.517 295 Y HN -0.286 nan 8.280 nan 0.000 0.518 296 K N 0.667 121.124 120.400 0.095 0.000 2.417 296 K HA -0.005 4.388 4.320 0.122 0.000 0.196 296 K C 0.464 177.113 176.600 0.081 0.000 1.023 296 K CA 0.127 56.463 56.287 0.083 0.000 1.122 296 K CB 0.244 32.770 32.500 0.044 0.000 0.850 296 K HN 0.614 nan 8.250 nan 0.000 0.521 297 E N 0.665 120.924 120.200 0.099 0.000 2.354 297 E HA 0.007 4.430 4.350 0.122 0.000 0.260 297 E C -0.541 176.121 176.600 0.105 0.000 1.405 297 E CA -0.164 56.288 56.400 0.086 0.000 1.728 297 E CB 0.159 29.906 29.700 0.077 0.000 1.471 297 E HN 0.055 nan 8.360 nan 0.000 0.441 298 D N 2.277 122.739 120.400 0.103 0.000 2.321 298 D HA -0.249 4.464 4.640 0.122 0.000 0.194 298 D C 1.536 177.906 176.300 0.116 0.000 1.013 298 D CA 1.503 55.570 54.000 0.112 0.000 0.863 298 D CB 0.044 40.898 40.800 0.090 0.000 1.011 298 D HN 0.280 nan 8.370 nan 0.000 0.457 299 E N 0.145 120.399 120.200 0.091 0.000 2.204 299 E HA -0.104 4.320 4.350 0.122 0.000 0.194 299 E C 1.689 178.342 176.600 0.089 0.000 0.989 299 E CA 0.583 57.037 56.400 0.091 0.000 0.824 299 E CB -0.318 29.420 29.700 0.064 0.000 0.756 299 E HN 0.507 nan 8.360 nan 0.000 0.477 300 N N 0.423 119.167 118.700 0.074 0.000 2.376 300 N HA -0.087 4.726 4.740 0.122 0.000 0.177 300 N C 2.141 177.687 175.510 0.060 0.000 1.024 300 N CA 0.310 53.391 53.050 0.053 0.000 0.893 300 N CB -0.618 37.889 38.487 0.032 0.000 0.980 300 N HN 0.162 nan 8.380 nan 0.000 0.439 301 L N 0.962 122.252 121.223 0.111 0.000 1.989 301 L HA -0.111 4.302 4.340 0.122 0.000 0.211 301 L C 2.813 179.800 176.870 0.194 0.000 1.071 301 L CA 1.378 56.321 54.840 0.172 0.000 0.749 301 L CB -0.449 41.746 42.059 0.227 0.000 0.890 301 L HN 0.119 nan 8.230 nan 0.000 0.431 302 K N -0.310 120.221 120.400 0.219 0.000 2.089 302 K HA -0.214 4.179 4.320 0.122 0.000 0.210 302 K C 1.988 178.726 176.600 0.230 0.000 1.048 302 K CA 2.257 58.744 56.287 0.333 0.000 0.926 302 K CB -0.279 32.400 32.500 0.299 0.000 0.714 302 K HN 0.379 nan 8.250 nan 0.000 0.448 303 T N 0.859 115.482 114.554 0.116 0.000 2.708 303 T HA -0.132 4.292 4.350 0.122 0.000 0.266 303 T C 1.739 176.423 174.700 -0.028 0.000 1.037 303 T CA 1.296 63.429 62.100 0.054 0.000 1.146 303 T CB -0.157 68.725 68.868 0.023 0.000 0.865 303 T HN 0.382 nan 8.240 nan 0.000 0.435 304 E N -0.104 120.012 120.200 -0.139 0.000 2.023 304 E HA -0.135 4.288 4.350 0.122 0.000 0.196 304 E C 2.094 178.468 176.600 -0.377 0.000 1.003 304 E CA 1.445 57.640 56.400 -0.342 0.000 0.809 304 E CB -0.158 29.137 29.700 -0.676 0.000 0.755 304 E HN 0.585 nan 8.360 nan 0.000 0.449 305 Y N -1.015 119.163 120.300 -0.203 0.000 2.177 305 Y HA -0.100 4.532 4.550 0.137 0.000 0.291 305 Y C 2.088 177.808 175.900 -0.300 0.000 1.117 305 Y CA 0.925 58.812 58.100 -0.354 0.000 1.114 305 Y CB -0.512 37.557 38.460 -0.652 0.000 1.017 305 Y HN 0.039 nan 8.280 nan 0.000 0.505 306 F N -0.701 119.348 119.950 0.166 0.000 2.179 306 F HA 0.387 4.984 4.527 0.117 0.000 0.292 306 F C 1.387 177.219 175.800 0.052 0.000 1.089 306 F CA 0.770 58.825 58.000 0.092 0.000 1.295 306 F CB -0.742 38.303 39.000 0.076 0.000 1.041 306 F HN 0.063 nan 8.300 nan 0.000 0.487 307 G N 0.405 109.327 108.800 0.204 0.000 2.539 307 G HA2 -0.110 3.923 3.960 0.122 0.000 0.686 307 G HA3 -0.110 3.923 3.960 0.122 0.000 0.686 307 G C -0.956 174.006 174.900 0.103 0.000 1.258 307 G CA -1.210 43.955 45.100 0.108 0.000 0.846 307 G HN 0.085 nan 8.290 nan 0.000 0.647 308 K N 0.915 121.353 120.400 0.062 0.000 2.349 308 K HA 0.486 4.880 4.320 0.122 0.000 0.289 308 K C 0.736 177.361 176.600 0.043 0.000 1.064 308 K CA 0.640 56.958 56.287 0.051 0.000 0.947 308 K CB 0.389 32.908 32.500 0.033 0.000 1.007 308 K HN 1.043 nan 8.250 nan 0.000 0.478 309 T N 2.319 116.897 114.554 0.040 0.000 4.358 309 T HA -0.171 4.252 4.350 0.122 0.000 0.326 309 T C 0.299 175.018 174.700 0.033 0.000 0.793 309 T CA 1.114 63.230 62.100 0.026 0.000 1.973 309 T CB -1.377 67.502 68.868 0.018 0.000 1.915 309 T HN 0.952 nan 8.240 nan 0.000 0.920 310 E N -0.547 119.688 120.200 0.058 0.000 4.072 310 E HA -0.385 4.038 4.350 0.122 0.000 0.199 310 E C 1.629 178.275 176.600 0.077 0.000 1.247 310 E CA 3.614 60.065 56.400 0.086 0.000 2.229 310 E CB -1.968 27.763 29.700 0.051 0.000 1.859 310 E HN 1.411 nan 8.360 nan 0.000 0.321 311 S N -0.607 115.123 115.700 0.051 0.000 2.167 311 S HA -0.495 4.048 4.470 0.122 0.000 0.259 311 S C 1.460 176.089 174.600 0.049 0.000 1.091 311 S CA 2.895 61.120 58.200 0.042 0.000 2.132 311 S CB -1.994 61.227 63.200 0.034 0.000 2.144 311 S HN 0.627 nan 8.310 nan 0.000 0.537 312 N N 3.014 121.747 118.700 0.055 0.000 2.094 312 N HA -0.118 4.695 4.740 0.122 0.000 0.191 312 N C 1.603 177.154 175.510 0.068 0.000 1.023 312 N CA 2.382 55.463 53.050 0.052 0.000 0.857 312 N CB -0.753 37.762 38.487 0.047 0.000 1.013 312 N HN 0.674 nan 8.380 nan 0.000 0.426 313 I N 1.237 121.865 120.570 0.098 0.000 2.185 313 I HA -0.245 3.998 4.170 0.122 0.000 0.246 313 I C 2.326 178.507 176.117 0.108 0.000 1.088 313 I CA 1.385 62.753 61.300 0.114 0.000 1.347 313 I CB -1.229 36.841 38.000 0.118 0.000 1.041 313 I HN 0.489 nan 8.210 nan 0.000 0.415 314 E N 0.399 120.650 120.200 0.086 0.000 2.153 314 E HA -0.170 4.253 4.350 0.122 0.000 0.194 314 E C 2.241 178.910 176.600 0.116 0.000 0.988 314 E CA 1.148 57.607 56.400 0.098 0.000 0.811 314 E CB 0.170 29.908 29.700 0.064 0.000 0.746 314 E HN 0.494 nan 8.360 nan 0.000 0.466 315 A N 0.830 123.695 122.820 0.075 0.000 1.898 315 A HA -0.085 4.309 4.320 0.122 0.000 0.214 315 A C 2.083 179.681 177.584 0.023 0.000 1.183 315 A CA 0.704 52.768 52.037 0.045 0.000 0.622 315 A CB -0.579 18.435 19.000 0.023 0.000 0.824 315 A HN 0.341 nan 8.150 nan 0.000 0.444 316 L N -0.703 120.536 121.223 0.026 0.000 2.021 316 L HA -0.234 4.179 4.340 0.122 0.000 0.215 316 L C 2.327 179.175 176.870 -0.037 0.000 1.074 316 L CA 2.486 57.309 54.840 -0.028 0.000 0.760 316 L CB -0.458 41.616 42.059 0.025 0.000 0.889 316 L HN 0.704 nan 8.230 nan 0.000 0.433 317 W N 0.331 121.582 121.300 -0.083 0.000 2.380 317 W HA -0.247 4.483 4.660 0.116 0.000 0.317 317 W C 2.173 178.654 176.519 -0.062 0.000 1.196 317 W CA 1.664 58.964 57.345 -0.074 0.000 1.307 317 W CB -0.353 29.084 29.460 -0.037 0.000 1.157 317 W HN 0.271 nan 8.180 nan 0.000 0.483 318 N N 0.648 119.335 118.700 -0.021 0.000 2.430 318 N HA -0.205 4.608 4.740 0.122 0.000 0.186 318 N C 1.708 177.119 175.510 -0.165 0.000 1.032 318 N CA 1.612 54.601 53.050 -0.102 0.000 0.893 318 N CB -0.336 38.167 38.487 0.026 0.000 0.957 318 N HN 0.227 nan 8.380 nan 0.000 0.442 319 K N -0.128 120.164 120.400 -0.180 0.000 2.166 319 K HA 0.061 4.454 4.320 0.122 0.000 0.201 319 K C 1.434 177.914 176.600 -0.199 0.000 1.052 319 K CA 0.511 56.714 56.287 -0.140 0.000 0.969 319 K CB 0.173 32.603 32.500 -0.117 0.000 0.761 319 K HN -0.066 nan 8.250 nan 0.000 0.459 320 V N 3.139 122.782 119.914 -0.451 0.000 2.323 320 V HA -0.242 3.951 4.120 0.122 0.000 0.244 320 V C 2.295 178.141 176.094 -0.412 0.000 1.041 320 V CA 2.222 64.228 62.300 -0.490 0.000 1.025 320 V CB -0.455 30.936 31.823 -0.719 0.000 0.656 320 V HN 0.492 nan 8.190 nan 0.000 0.451 321 K N 0.189 120.165 120.400 -0.707 0.000 2.211 321 K HA -0.183 4.210 4.320 0.122 0.000 0.204 321 K C 1.577 178.059 176.600 -0.198 0.000 1.047 321 K CA 1.747 57.730 56.287 -0.507 0.000 0.935 321 K CB -0.194 31.984 32.500 -0.537 0.000 0.728 321 K HN 0.348 nan 8.250 nan 0.000 0.452 322 E N 1.012 121.133 120.200 -0.132 0.000 2.474 322 E HA 0.002 4.425 4.350 0.122 0.000 0.194 322 E C -0.266 176.340 176.600 0.010 0.000 1.041 322 E CA 0.235 56.610 56.400 -0.042 0.000 0.874 322 E CB 0.169 29.855 29.700 -0.023 0.000 0.914 322 E HN 0.351 nan 8.360 nan 0.000 0.498 323 E N 2.083 122.311 120.200 0.046 0.000 2.376 323 E HA -0.003 4.420 4.350 0.122 0.000 0.266 323 E C -0.310 176.315 176.600 0.042 0.000 1.009 323 E CA -0.019 56.442 56.400 0.102 0.000 0.902 323 E CB 0.453 30.294 29.700 0.235 0.000 0.972 323 E HN -0.286 nan 8.360 nan 0.000 0.439 324 K N 3.492 123.913 120.400 0.034 0.000 2.312 324 K HA 0.229 4.622 4.320 0.122 0.000 0.287 324 K C -0.484 176.121 176.600 0.008 0.000 1.062 324 K CA -0.429 55.867 56.287 0.014 0.000 0.934 324 K CB 0.642 33.151 32.500 0.015 0.000 1.027 324 K HN 0.432 nan 8.250 nan 0.000 0.478 325 V N -0.113 119.812 119.914 0.019 0.000 3.001 325 V HA 0.569 4.762 4.120 0.122 0.000 0.314 325 V C -0.342 175.743 176.094 -0.016 0.000 1.099 325 V CA -1.205 61.147 62.300 0.087 0.000 0.989 325 V CB 2.041 33.948 31.823 0.140 0.000 1.040 325 V HN 0.554 nan 8.190 nan 0.000 0.434 326 K N 0.447 120.780 120.400 -0.112 0.000 2.221 326 K HA 0.799 5.192 4.320 0.122 0.000 0.243 326 K C 0.665 176.834 176.600 -0.719 0.000 0.968 326 K CA -0.265 55.705 56.287 -0.529 0.000 0.846 326 K CB 1.773 33.726 32.500 -0.913 0.000 1.141 326 K HN 1.388 nan 8.250 nan 0.000 0.434 327 G N 0.129 108.520 108.800 -0.681 0.000 2.380 327 G HA2 -0.244 3.789 3.960 0.122 0.000 0.197 327 G HA3 -0.244 3.789 3.960 0.122 0.000 0.197 327 G C 0.820 175.618 174.900 -0.171 0.000 1.001 327 G CA 0.105 44.964 45.100 -0.401 0.000 0.668 327 G HN 0.604 nan 8.290 nan 0.000 0.483 328 A N 0.125 122.861 122.820 -0.141 0.000 2.209 328 A HA 0.305 4.698 4.320 0.122 0.000 0.212 328 A C 0.889 178.434 177.584 -0.064 0.000 1.158 328 A CA 1.361 53.356 52.037 -0.070 0.000 0.742 328 A CB -0.116 18.855 19.000 -0.049 0.000 0.790 328 A HN 0.469 nan 8.150 nan 0.000 0.472 329 D N 0.064 120.411 120.400 -0.088 0.000 2.249 329 D HA 0.183 4.896 4.640 0.122 0.000 0.246 329 D C -1.529 174.741 176.300 -0.050 0.000 1.114 329 D CA -1.690 52.272 54.000 -0.064 0.000 0.854 329 D CB 1.582 42.339 40.800 -0.072 0.000 1.132 329 D HN 0.046 nan 8.370 nan 0.000 0.461 330 P HA -0.141 nan 4.420 nan 0.000 0.218 330 P C 0.847 178.135 177.300 -0.020 0.000 1.148 330 P CA 1.019 64.107 63.100 -0.020 0.000 0.822 330 P CB 0.694 32.387 31.700 -0.013 0.000 0.784 331 E N -0.543 119.643 120.200 -0.025 0.000 2.201 331 E HA -0.017 4.406 4.350 0.122 0.000 0.193 331 E C 0.119 176.703 176.600 -0.027 0.000 0.957 331 E CA 0.566 56.953 56.400 -0.021 0.000 0.858 331 E CB 0.161 29.849 29.700 -0.019 0.000 0.816 331 E HN 0.172 nan 8.360 nan 0.000 0.475 332 D N 0.041 120.416 120.400 -0.042 0.000 2.375 332 D HA 0.169 4.882 4.640 0.122 0.000 0.259 332 D C -2.326 173.920 176.300 -0.089 0.000 1.235 332 D CA -2.094 51.875 54.000 -0.051 0.000 0.924 332 D CB 1.450 42.222 40.800 -0.046 0.000 1.143 332 D HN -0.233 nan 8.370 nan 0.000 0.529 333 P HA -0.053 nan 4.420 nan 0.000 0.234 333 P C 0.529 177.620 177.300 -0.348 0.000 1.162 333 P CA 0.702 63.691 63.100 -0.185 0.000 0.759 333 P CB 0.161 31.856 31.700 -0.009 0.000 0.813 334 S N -3.344 112.232 115.700 -0.207 0.000 2.512 334 S HA 0.110 4.653 4.470 0.122 0.000 0.216 334 S C 0.993 175.488 174.600 -0.175 0.000 1.006 334 S CA -0.238 57.844 58.200 -0.197 0.000 0.915 334 S CB -0.163 62.986 63.200 -0.085 0.000 0.824 334 S HN -0.087 nan 8.310 nan 0.000 0.497 335 K N 2.711 123.018 120.400 -0.154 0.000 2.350 335 K HA 0.201 4.594 4.320 0.122 0.000 0.279 335 K C -0.515 176.003 176.600 -0.137 0.000 1.027 335 K CA 0.472 56.691 56.287 -0.114 0.000 0.969 335 K CB 0.432 32.880 32.500 -0.087 0.000 0.954 335 K HN 0.426 nan 8.250 nan 0.000 0.474 336 E N 1.374 121.516 120.200 -0.096 0.000 2.191 336 E HA 0.323 4.746 4.350 0.122 0.000 0.274 336 E C -0.864 175.703 176.600 -0.054 0.000 0.948 336 E CA -0.697 55.653 56.400 -0.085 0.000 0.802 336 E CB 1.656 31.323 29.700 -0.055 0.000 1.137 336 E HN 0.452 nan 8.360 nan 0.000 0.397 337 S N 1.495 117.168 115.700 -0.044 0.000 2.569 337 S HA 0.342 4.885 4.470 0.122 0.000 0.280 337 S C -0.715 173.879 174.600 -0.010 0.000 1.111 337 S CA -1.032 57.153 58.200 -0.025 0.000 0.887 337 S CB 1.560 64.745 63.200 -0.025 0.000 1.095 337 S HN 0.290 nan 8.310 nan 0.000 0.476 338 K N 1.143 121.541 120.400 -0.004 0.000 2.298 338 K HA 0.321 4.714 4.320 0.122 0.000 0.280 338 K C 0.826 177.426 176.600 -0.000 0.000 1.032 338 K CA -0.241 56.044 56.287 -0.002 0.000 0.958 338 K CB 0.502 32.999 32.500 -0.004 0.000 0.978 338 K HN 0.506 nan 8.250 nan 0.000 0.472 339 I N 1.519 122.086 120.570 -0.005 0.000 2.315 339 I HA -0.310 3.933 4.170 0.122 0.000 0.251 339 I C 1.812 177.930 176.117 0.002 0.000 1.125 339 I CA 1.366 62.664 61.300 -0.003 0.000 1.392 339 I CB -0.260 37.724 38.000 -0.028 0.000 1.065 339 I HN 0.625 nan 8.210 nan 0.000 0.424 340 S N -0.566 115.126 115.700 -0.013 0.000 2.723 340 S HA -0.065 4.478 4.470 0.122 0.000 0.231 340 S C 0.892 175.517 174.600 0.043 0.000 0.967 340 S CA 0.567 58.786 58.200 0.032 0.000 0.958 340 S CB -0.314 62.900 63.200 0.023 0.000 0.778 340 S HN 0.427 nan 8.310 nan 0.000 0.537 341 D N 0.645 121.063 120.400 0.030 0.000 2.479 341 D HA 0.235 4.948 4.640 0.122 0.000 0.216 341 D C 0.064 176.382 176.300 0.030 0.000 1.110 341 D CA 0.031 54.047 54.000 0.028 0.000 0.841 341 D CB 0.281 41.090 40.800 0.015 0.000 1.040 341 D HN 0.400 nan 8.370 nan 0.000 0.505 342 L N 1.840 123.084 121.223 0.036 0.000 2.328 342 L HA 0.335 4.748 4.340 0.122 0.000 0.280 342 L C 0.749 177.649 176.870 0.049 0.000 1.111 342 L CA -0.002 54.860 54.840 0.036 0.000 0.909 342 L CB 0.234 42.314 42.059 0.036 0.000 1.277 342 L HN -0.193 nan 8.230 nan 0.000 0.433 343 N N -0.003 118.723 118.700 0.043 0.000 2.348 343 N HA -0.007 4.806 4.740 0.122 0.000 0.183 343 N C 0.580 176.113 175.510 0.039 0.000 1.094 343 N CA -0.047 53.031 53.050 0.047 0.000 0.885 343 N CB 0.661 39.174 38.487 0.044 0.000 1.065 343 N HN 0.596 nan 8.380 nan 0.000 0.472 344 T N -1.229 113.344 114.554 0.031 0.000 2.882 344 T HA 0.197 4.620 4.350 0.122 0.000 0.287 344 T C 0.848 175.566 174.700 0.031 0.000 1.014 344 T CA -0.391 61.726 62.100 0.028 0.000 1.049 344 T CB 1.678 70.559 68.868 0.022 0.000 1.001 344 T HN -0.003 nan 8.240 nan 0.000 0.525 345 E N 0.222 120.439 120.200 0.029 0.000 2.347 345 E HA -0.086 4.337 4.350 0.122 0.000 0.196 345 E C 1.806 178.423 176.600 0.028 0.000 1.008 345 E CA 0.709 57.127 56.400 0.030 0.000 0.852 345 E CB 0.081 29.798 29.700 0.028 0.000 0.783 345 E HN 0.751 nan 8.360 nan 0.000 0.505 346 E N 0.567 120.782 120.200 0.024 0.000 2.112 346 E HA -0.144 4.279 4.350 0.122 0.000 0.190 346 E C 1.901 178.512 176.600 0.019 0.000 0.979 346 E CA 0.779 57.191 56.400 0.020 0.000 0.814 346 E CB 0.080 29.789 29.700 0.016 0.000 0.762 346 E HN 0.202 nan 8.360 nan 0.000 0.460 347 Q N 0.153 119.964 119.800 0.018 0.000 2.084 347 Q HA -0.102 4.311 4.340 0.122 0.000 0.202 347 Q C 2.100 178.114 176.000 0.024 0.000 0.978 347 Q CA 1.101 56.912 55.803 0.013 0.000 0.844 347 Q CB -0.093 28.652 28.738 0.012 0.000 0.898 347 Q HN 0.275 nan 8.270 nan 0.000 0.426 348 L N 0.276 121.520 121.223 0.036 0.000 2.217 348 L HA -0.156 4.257 4.340 0.122 0.000 0.211 348 L C 2.430 179.332 176.870 0.054 0.000 1.107 348 L CA 0.698 55.568 54.840 0.051 0.000 0.783 348 L CB -0.187 41.906 42.059 0.057 0.000 0.919 348 L HN 0.212 nan 8.230 nan 0.000 0.442 349 Q N 0.471 120.297 119.800 0.043 0.000 2.297 349 Q HA -0.137 4.276 4.340 0.122 0.000 0.204 349 Q C 2.171 178.199 176.000 0.047 0.000 0.962 349 Q CA 1.308 57.138 55.803 0.043 0.000 0.879 349 Q CB -0.047 28.711 28.738 0.033 0.000 0.947 349 Q HN 0.269 nan 8.270 nan 0.000 0.462 350 R N -0.772 119.752 120.500 0.040 0.000 2.066 350 R HA -0.040 4.373 4.340 0.122 0.000 0.232 350 R C 2.125 178.459 176.300 0.058 0.000 1.131 350 R CA 1.343 57.464 56.100 0.036 0.000 0.955 350 R CB -0.255 30.052 30.300 0.013 0.000 0.851 350 R HN 0.205 nan 8.270 nan 0.000 0.432 351 V N 1.590 121.540 119.914 0.061 0.000 2.255 351 V HA -0.286 3.907 4.120 0.122 0.000 0.247 351 V C 2.333 178.543 176.094 0.193 0.000 1.051 351 V CA 1.789 64.153 62.300 0.105 0.000 1.018 351 V CB -0.398 31.500 31.823 0.125 0.000 0.641 351 V HN 0.322 nan 8.190 nan 0.000 0.445 352 L N -0.333 120.984 121.223 0.157 0.000 2.042 352 L HA -0.218 4.195 4.340 0.122 0.000 0.210 352 L C 2.346 179.280 176.870 0.107 0.000 1.076 352 L CA 1.709 56.639 54.840 0.151 0.000 0.749 352 L CB -0.718 41.399 42.059 0.096 0.000 0.893 352 L HN 0.342 nan 8.230 nan 0.000 0.432 353 D N -1.317 119.126 120.400 0.071 0.000 2.144 353 D HA -0.199 4.514 4.640 0.122 0.000 0.200 353 D C 1.776 178.069 176.300 -0.011 0.000 0.978 353 D CA 0.937 54.955 54.000 0.031 0.000 0.833 353 D CB -0.107 40.711 40.800 0.030 0.000 0.961 353 D HN 0.264 nan 8.370 nan 0.000 0.470 354 Y N 0.972 121.208 120.300 -0.108 0.000 2.034 354 Y HA -0.348 4.275 4.550 0.123 0.000 0.269 354 Y C 2.055 177.808 175.900 -0.245 0.000 1.125 354 Y CA 1.728 59.694 58.100 -0.223 0.000 1.097 354 Y CB -0.975 37.267 38.460 -0.365 0.000 0.978 354 Y HN -0.052 nan 8.280 nan 0.000 0.480 355 Y N 0.235 120.391 120.300 -0.240 0.000 2.298 355 Y HA -0.249 4.375 4.550 0.122 0.000 0.287 355 Y C 2.597 178.364 175.900 -0.222 0.000 1.164 355 Y CA 1.194 59.130 58.100 -0.272 0.000 1.229 355 Y CB -1.216 37.188 38.460 -0.093 0.000 0.977 355 Y HN 0.326 nan 8.280 nan 0.000 0.538 356 A N -0.969 121.827 122.820 -0.040 0.000 1.897 356 A HA -0.096 4.297 4.320 0.122 0.000 0.215 356 A C 2.432 179.956 177.584 -0.099 0.000 1.181 356 A CA 1.606 53.619 52.037 -0.040 0.000 0.620 356 A CB -1.053 17.938 19.000 -0.016 0.000 0.821 356 A HN 0.282 nan 8.150 nan 0.000 0.443 357 V N -0.998 118.813 119.914 -0.171 0.000 2.719 357 V HA 0.258 4.452 4.120 0.122 0.000 0.252 357 V C 1.364 177.320 176.094 -0.231 0.000 1.065 357 V CA 1.220 63.417 62.300 -0.172 0.000 1.086 357 V CB -0.297 31.432 31.823 -0.157 0.000 0.700 357 V HN 0.658 nan 8.190 nan 0.000 0.467 358 A N 0.000 122.587 122.820 -0.389 0.000 2.254 358 A HA 0.000 4.393 4.320 0.122 0.000 0.244 358 A CA 0.000 51.816 52.037 -0.368 0.000 0.836 358 A CB 0.000 18.566 19.000 -0.724 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486