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 2qpa_1_C DATA FIRST_RESID 123 DATA SEQUENCE ILSEKPNVKW EDVAGLEGAK EALKEAVILP VKFPHLFKGN RKPTSGILLY DATA SEQUENCE GPPGTGKSYL AKAVATEANS TFFSVSSSDL VSKWMGESEK LVKQLFAMAR DATA SEQUENCE ENKPSIIFID QVDALTXXXX XXXXXASRRI KTELLVQMNG VXXXXXGVLV DATA SEQUENCE LGATNIPWQL DSAIRRRFER RIYIPLPDLA ARTTMFEINV GDTPSVLTKE DATA SEQUENCE DYRTLGAMTE GYSGSDIAVV VKDALMQPIR KIQSATHFKD VSTEDDETRK DATA SEQUENCE LTPSSPGDDG AIEMSWTDIE ADELKEPDLT IKDFLKAIKS TRPTVNEDDL DATA SEQUENCE LKQEQFTRDF 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 123 I HA 0.000 nan 4.170 nan 0.000 0.288 123 I C 0.000 175.977 176.117 -0.233 0.000 1.063 123 I CA 0.000 61.222 61.300 -0.130 0.000 1.566 123 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 124 L N 2.775 123.799 121.223 -0.330 0.000 2.375 124 L HA 0.994 5.333 4.340 -0.001 0.000 0.268 124 L C 0.518 177.016 176.870 -0.619 0.000 1.058 124 L CA 0.113 54.781 54.840 -0.286 0.000 0.803 124 L CB 2.023 44.037 42.059 -0.075 0.000 1.212 124 L HN 1.801 nan 8.230 nan 0.000 0.451 125 S N 2.186 117.718 115.700 -0.279 0.000 2.562 125 S HA 0.807 5.276 4.470 -0.001 0.000 0.274 125 S C -1.096 173.557 174.600 0.089 0.000 1.160 125 S CA -0.415 57.717 58.200 -0.113 0.000 0.933 125 S CB 1.457 64.702 63.200 0.075 0.000 1.100 125 S HN 0.948 nan 8.310 nan 0.000 0.468 126 E N -0.402 119.910 120.200 0.186 0.000 1.348 126 E HA 0.552 4.901 4.350 -0.001 0.000 0.195 126 E C -1.149 175.541 176.600 0.151 0.000 2.131 126 E CA -1.087 55.393 56.400 0.135 0.000 1.238 126 E CB -0.128 29.617 29.700 0.075 0.000 1.213 126 E HN 1.292 nan 8.360 nan 0.000 0.724 127 K N 0.632 121.076 120.400 0.074 0.000 2.911 127 K HA 0.329 4.648 4.320 -0.001 0.000 0.239 127 K C -2.800 173.780 176.600 -0.033 0.000 1.371 127 K CA -0.446 55.864 56.287 0.039 0.000 0.872 127 K CB -0.196 32.327 32.500 0.037 0.000 1.322 127 K HN 0.478 nan 8.250 nan 0.000 0.527 128 P HA 0.279 nan 4.420 nan 0.000 0.274 128 P C 0.104 177.324 177.300 -0.133 0.000 1.264 128 P CA 0.173 63.206 63.100 -0.112 0.000 0.795 128 P CB 0.466 32.070 31.700 -0.159 0.000 1.064 129 N N -0.232 118.393 118.700 -0.126 0.000 2.817 129 N HA 0.519 5.258 4.740 -0.001 0.000 0.234 129 N C -0.399 175.003 175.510 -0.180 0.000 1.066 129 N CA -0.554 52.414 53.050 -0.138 0.000 0.926 129 N CB 0.208 38.638 38.487 -0.094 0.000 1.176 129 N HN 0.492 nan 8.380 nan 0.000 0.506 130 V N -2.619 117.134 119.914 -0.268 0.000 2.577 130 V HA 0.911 5.031 4.120 -0.001 0.000 0.294 130 V C 0.231 176.029 176.094 -0.493 0.000 1.052 130 V CA -0.643 61.442 62.300 -0.359 0.000 0.891 130 V CB 0.089 31.632 31.823 -0.467 0.000 1.017 130 V HN 0.760 nan 8.190 nan 0.000 0.436 131 K N 2.740 122.859 120.400 -0.467 0.000 2.879 131 K HA 0.591 4.910 4.320 -0.001 0.000 0.287 131 K C 0.243 176.389 176.600 -0.756 0.000 0.988 131 K CA 0.394 56.267 56.287 -0.691 0.000 1.528 131 K CB -0.136 32.121 32.500 -0.404 0.000 2.046 131 K HN 0.913 nan 8.250 nan 0.000 0.785 132 W N -0.183 121.057 121.300 -0.100 0.000 3.123 132 W HA 0.326 4.986 4.660 -0.001 0.000 0.383 132 W C 1.891 178.365 176.519 -0.076 0.000 1.102 132 W CA 0.426 57.715 57.345 -0.093 0.000 1.865 132 W CB 0.467 29.889 29.460 -0.064 0.000 1.111 132 W HN 0.818 nan 8.180 nan 0.000 0.621 133 E N 0.419 120.643 120.200 0.040 0.000 2.476 133 E HA -0.025 4.325 4.350 -0.001 0.000 0.199 133 E C 1.107 177.709 176.600 0.005 0.000 1.021 133 E CA 0.852 57.270 56.400 0.031 0.000 0.907 133 E CB -0.387 29.320 29.700 0.012 0.000 0.974 133 E HN 0.276 nan 8.360 nan 0.000 0.489 134 D N -0.201 120.169 120.400 -0.050 0.000 2.213 134 D HA 0.015 4.655 4.640 -0.001 0.000 0.205 134 D C 0.780 177.154 176.300 0.123 0.000 0.961 134 D CA 0.577 54.566 54.000 -0.018 0.000 0.853 134 D CB 0.519 41.171 40.800 -0.246 0.000 0.967 134 D HN 0.305 nan 8.370 nan 0.000 0.496 135 V N 1.370 121.313 119.914 0.048 0.000 2.785 135 V HA 0.341 4.460 4.120 -0.001 0.000 0.300 135 V C 1.212 177.362 176.094 0.093 0.000 1.062 135 V CA -0.477 61.902 62.300 0.130 0.000 1.029 135 V CB 1.504 33.375 31.823 0.080 0.000 1.024 135 V HN 0.066 nan 8.190 nan 0.000 0.477 136 A N 3.693 126.561 122.820 0.079 0.000 2.877 136 A HA 0.245 4.564 4.320 -0.001 0.000 0.167 136 A C 1.722 179.319 177.584 0.021 0.000 1.210 136 A CA 1.259 53.315 52.037 0.032 0.000 0.889 136 A CB -1.381 17.624 19.000 0.009 0.000 0.935 136 A HN 1.023 nan 8.150 nan 0.000 0.544 137 G N -2.008 106.796 108.800 0.006 0.000 2.948 137 G HA2 0.342 4.302 3.960 -0.001 0.000 0.174 137 G HA3 0.342 4.302 3.960 -0.001 0.000 0.174 137 G C 0.357 175.252 174.900 -0.007 0.000 1.839 137 G CA 0.061 45.159 45.100 -0.004 0.000 0.908 137 G HN 1.155 nan 8.290 nan 0.000 0.419 138 L N 0.133 121.339 121.223 -0.030 0.000 3.739 138 L HA -0.216 4.123 4.340 -0.001 0.000 0.442 138 L C 1.487 178.329 176.870 -0.047 0.000 1.241 138 L CA 0.204 55.017 54.840 -0.046 0.000 0.819 138 L CB -1.405 40.635 42.059 -0.033 0.000 1.679 138 L HN 0.539 nan 8.230 nan 0.000 0.889 139 E N 0.623 120.795 120.200 -0.047 0.000 2.015 139 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 139 E C 2.079 178.623 176.600 -0.094 0.000 0.991 139 E CA 1.363 57.725 56.400 -0.062 0.000 0.802 139 E CB -0.165 29.509 29.700 -0.044 0.000 0.759 139 E HN 0.654 nan 8.360 nan 0.000 0.447 140 G N 1.304 110.062 108.800 -0.071 0.000 2.639 140 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.216 140 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.216 140 G C 1.734 176.577 174.900 -0.095 0.000 1.267 140 G CA 1.685 46.742 45.100 -0.071 0.000 0.801 140 G HN 0.389 nan 8.290 nan 0.000 0.592 141 A N 0.775 123.547 122.820 -0.080 0.000 1.923 141 A HA -0.306 4.014 4.320 -0.001 0.000 0.222 141 A C 2.274 179.778 177.584 -0.135 0.000 1.258 141 A CA 2.762 54.751 52.037 -0.080 0.000 0.670 141 A CB -0.722 18.232 19.000 -0.076 0.000 0.834 141 A HN 0.477 nan 8.150 nan 0.000 0.470 142 K N -1.310 118.975 120.400 -0.192 0.000 1.987 142 K HA -0.253 4.067 4.320 -0.001 0.000 0.216 142 K C 2.196 178.467 176.600 -0.549 0.000 1.051 142 K CA 1.825 57.857 56.287 -0.425 0.000 0.942 142 K CB -0.257 31.990 32.500 -0.422 0.000 0.722 142 K HN 0.535 nan 8.250 nan 0.000 0.444 143 E N 0.917 120.884 120.200 -0.389 0.000 2.097 143 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 143 E C 1.727 178.197 176.600 -0.217 0.000 1.000 143 E CA 1.794 58.009 56.400 -0.308 0.000 0.804 143 E CB -0.327 29.261 29.700 -0.186 0.000 0.740 143 E HN 0.330 nan 8.360 nan 0.000 0.454 144 A N 0.297 123.024 122.820 -0.155 0.000 1.859 144 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 144 A C 2.353 179.893 177.584 -0.073 0.000 1.198 144 A CA 1.958 53.945 52.037 -0.084 0.000 0.629 144 A CB -1.060 17.911 19.000 -0.049 0.000 0.830 144 A HN 0.336 nan 8.150 nan 0.000 0.446 145 L N -0.475 120.690 121.223 -0.098 0.000 2.013 145 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 145 L C 2.578 179.425 176.870 -0.038 0.000 1.073 145 L CA 2.237 57.055 54.840 -0.037 0.000 0.753 145 L CB -0.462 41.594 42.059 -0.005 0.000 0.890 145 L HN 0.350 nan 8.230 nan 0.000 0.432 146 K N -0.001 120.309 120.400 -0.150 0.000 1.978 146 K HA -0.209 4.111 4.320 -0.001 0.000 0.214 146 K C 1.893 178.486 176.600 -0.012 0.000 1.049 146 K CA 1.880 58.118 56.287 -0.082 0.000 0.939 146 K CB -0.324 32.051 32.500 -0.208 0.000 0.721 146 K HN 0.374 nan 8.250 nan 0.000 0.441 147 E N -0.085 120.099 120.200 -0.027 0.000 2.455 147 E HA -0.177 4.172 4.350 -0.001 0.000 0.202 147 E C 1.380 178.019 176.600 0.065 0.000 1.045 147 E CA 0.755 57.174 56.400 0.033 0.000 0.872 147 E CB 0.016 29.722 29.700 0.011 0.000 0.792 147 E HN 0.357 nan 8.360 nan 0.000 0.542 148 A N 0.002 122.843 122.820 0.034 0.000 2.070 148 A HA 0.132 4.451 4.320 -0.001 0.000 0.202 148 A C 2.012 179.594 177.584 -0.002 0.000 1.277 148 A CA -0.031 52.030 52.037 0.039 0.000 0.872 148 A CB 0.667 19.690 19.000 0.039 0.000 0.933 148 A HN 0.109 nan 8.150 nan 0.000 0.475 149 V N -0.536 119.378 119.914 -0.000 0.000 3.455 149 V HA 0.093 4.212 4.120 -0.001 0.000 0.250 149 V C 1.912 177.980 176.094 -0.042 0.000 1.230 149 V CA 0.549 62.836 62.300 -0.022 0.000 1.105 149 V CB -0.125 31.718 31.823 0.033 0.000 0.850 149 V HN 0.351 nan 8.190 nan 0.000 0.461 150 I N 0.227 120.799 120.570 0.004 0.000 2.244 150 I HA -0.065 4.104 4.170 -0.001 0.000 0.231 150 I C 2.269 178.384 176.117 -0.003 0.000 1.065 150 I CA 1.375 62.685 61.300 0.017 0.000 1.358 150 I CB -0.874 37.173 38.000 0.078 0.000 1.130 150 I HN 0.076 nan 8.210 nan 0.000 0.411 151 L N 0.378 121.663 121.223 0.102 0.000 2.058 151 L HA -0.278 4.061 4.340 -0.001 0.000 0.226 151 L C -0.250 176.652 176.870 0.054 0.000 1.089 151 L CA 2.117 57.120 54.840 0.271 0.000 0.799 151 L CB -2.119 40.164 42.059 0.373 0.000 0.900 151 L HN 0.230 nan 8.230 nan 0.000 0.442 152 P HA -0.171 nan 4.420 nan 0.000 0.217 152 P C 1.575 178.560 177.300 -0.525 0.000 1.148 152 P CA 1.814 64.177 63.100 -1.227 0.000 0.828 152 P CB -0.023 31.038 31.700 -1.066 0.000 0.783 153 V N -3.464 116.279 119.914 -0.284 0.000 3.263 153 V HA 0.173 4.292 4.120 -0.001 0.000 0.248 153 V C 2.000 177.964 176.094 -0.216 0.000 1.145 153 V CA 0.891 63.068 62.300 -0.205 0.000 1.107 153 V CB -1.000 30.729 31.823 -0.157 0.000 0.797 153 V HN -0.060 nan 8.190 nan 0.000 0.467 154 K N -0.433 119.819 120.400 -0.246 0.000 2.426 154 K HA 0.227 4.547 4.320 -0.001 0.000 0.193 154 K C -0.030 175.987 176.600 -0.972 0.000 1.028 154 K CA 0.524 56.495 56.287 -0.527 0.000 1.047 154 K CB 0.138 32.331 32.500 -0.511 0.000 0.821 154 K HN 0.531 nan 8.250 nan 0.000 0.513 155 F N -0.854 119.090 119.950 -0.010 0.000 2.514 155 F HA 0.288 4.814 4.527 -0.001 0.000 0.374 155 F C -2.332 173.518 175.800 0.082 0.000 1.532 155 F CA -1.789 56.233 58.000 0.038 0.000 1.082 155 F CB 1.432 40.511 39.000 0.132 0.000 1.610 155 F HN -0.089 nan 8.300 nan 0.000 0.531 156 P HA -0.196 nan 4.420 nan 0.000 0.219 156 P C 1.252 178.659 177.300 0.178 0.000 1.144 156 P CA 1.540 64.672 63.100 0.053 0.000 0.806 156 P CB -0.058 31.578 31.700 -0.107 0.000 0.771 157 H N -1.855 117.336 119.070 0.201 0.000 2.562 157 H HA 0.094 4.650 4.556 -0.001 0.000 0.272 157 H C 1.683 177.098 175.328 0.144 0.000 1.019 157 H CA 0.708 56.846 56.048 0.150 0.000 1.160 157 H CB -0.493 29.345 29.762 0.126 0.000 1.334 157 H HN 0.263 nan 8.280 nan 0.000 0.611 158 L N -1.711 119.700 121.223 0.313 0.000 2.435 158 L HA 0.059 4.398 4.340 -0.001 0.000 0.195 158 L C 1.199 178.083 176.870 0.024 0.000 1.072 158 L CA 0.241 55.148 54.840 0.112 0.000 0.833 158 L CB -0.190 41.858 42.059 -0.018 0.000 1.081 158 L HN 0.009 nan 8.230 nan 0.000 0.485 159 F N 0.562 120.554 119.950 0.069 0.000 2.802 159 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 159 F C 2.252 178.079 175.800 0.045 0.000 1.168 159 F CA 0.150 58.179 58.000 0.048 0.000 1.433 159 F CB -0.647 38.377 39.000 0.041 0.000 1.115 159 F HN -0.033 nan 8.300 nan 0.000 0.582 160 K N 1.254 121.790 120.400 0.227 0.000 2.160 160 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 160 K C 0.762 177.424 176.600 0.102 0.000 1.047 160 K CA 1.284 57.663 56.287 0.153 0.000 0.930 160 K CB -0.405 32.185 32.500 0.150 0.000 0.720 160 K HN 0.420 nan 8.250 nan 0.000 0.450 161 G N -0.894 107.953 108.800 0.079 0.000 2.753 161 G HA2 0.364 4.323 3.960 -0.001 0.000 0.297 161 G HA3 0.364 4.323 3.960 -0.001 0.000 0.297 161 G C -0.592 174.325 174.900 0.028 0.000 1.430 161 G CA -0.211 44.919 45.100 0.049 0.000 1.040 161 G HN 0.237 nan 8.290 nan 0.000 0.530 162 N N -0.317 118.399 118.700 0.027 0.000 2.946 162 N HA -0.228 4.512 4.740 -0.001 0.000 0.228 162 N C 1.194 176.709 175.510 0.008 0.000 0.873 162 N CA 1.843 54.901 53.050 0.014 0.000 1.029 162 N CB -0.429 38.058 38.487 0.000 0.000 1.047 162 N HN 0.553 nan 8.380 nan 0.000 0.612 163 R N 0.826 121.333 120.500 0.011 0.000 2.700 163 R HA 0.271 4.611 4.340 -0.001 0.000 0.377 163 R C -0.038 176.330 176.300 0.114 0.000 1.130 163 R CA 0.424 56.519 56.100 -0.010 0.000 1.055 163 R CB 0.260 30.461 30.300 -0.165 0.000 1.387 163 R HN 0.353 nan 8.270 nan 0.000 0.580 164 K N 2.466 122.939 120.400 0.122 0.000 2.547 164 K HA -0.060 4.260 4.320 -0.001 0.000 0.275 164 K C -2.245 174.483 176.600 0.214 0.000 1.001 164 K CA -0.162 56.218 56.287 0.154 0.000 1.111 164 K CB -0.954 31.599 32.500 0.088 0.000 0.832 164 K HN 0.174 nan 8.250 nan 0.000 0.485 165 P HA 0.111 nan 4.420 nan 0.000 0.276 165 P C -0.011 177.333 177.300 0.072 0.000 1.235 165 P CA -0.115 63.085 63.100 0.167 0.000 0.772 165 P CB 0.477 32.127 31.700 -0.083 0.000 0.871 166 T N 0.561 115.161 114.554 0.077 0.000 2.867 166 T HA 0.238 4.587 4.350 -0.001 0.000 0.297 166 T C 0.592 175.292 174.700 -0.001 0.000 0.989 166 T CA -0.496 61.628 62.100 0.040 0.000 1.159 166 T CB -0.459 68.440 68.868 0.052 0.000 0.928 166 T HN 0.448 nan 8.240 nan 0.000 0.538 167 S N 2.032 117.715 115.700 -0.029 0.000 2.654 167 S HA 0.704 5.173 4.470 -0.001 0.000 0.283 167 S C 0.724 175.229 174.600 -0.158 0.000 1.180 167 S CA -0.432 57.725 58.200 -0.072 0.000 1.021 167 S CB 0.761 63.920 63.200 -0.067 0.000 1.018 167 S HN 2.143 nan 8.310 nan 0.000 0.532 168 G N 1.117 109.789 108.800 -0.212 0.000 2.675 168 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.196 168 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.196 168 G C -0.588 174.120 174.900 -0.321 0.000 0.679 168 G CA -0.208 44.597 45.100 -0.492 0.000 0.886 168 G HN 0.846 nan 8.290 nan 0.000 0.320 169 I N 2.037 122.663 120.570 0.095 0.000 2.648 169 I HA 0.578 4.747 4.170 -0.001 0.000 0.304 169 I C 0.075 176.620 176.117 0.713 0.000 1.009 169 I CA -1.278 60.259 61.300 0.396 0.000 1.114 169 I CB 1.872 40.014 38.000 0.237 0.000 1.293 169 I HN 0.414 nan 8.210 nan 0.000 0.449 170 L N 6.246 127.816 121.223 0.579 0.000 2.305 170 L HA 0.452 4.791 4.340 -0.001 0.000 0.284 170 L C -0.966 176.127 176.870 0.372 0.000 1.013 170 L CA -0.109 54.933 54.840 0.337 0.000 0.819 170 L CB 1.041 43.129 42.059 0.048 0.000 1.227 170 L HN 0.453 nan 8.230 nan 0.000 0.417 171 L N 7.078 128.501 121.223 0.333 0.000 2.360 171 L HA 0.351 4.690 4.340 -0.001 0.000 0.265 171 L C -0.958 176.085 176.870 0.288 0.000 1.066 171 L CA -0.634 54.373 54.840 0.279 0.000 0.929 171 L CB -0.017 42.188 42.059 0.243 0.000 1.306 171 L HN 0.663 nan 8.230 nan 0.000 0.434 172 Y N 0.875 121.290 120.300 0.192 0.000 2.496 172 Y HA 0.954 5.503 4.550 -0.001 0.000 0.331 172 Y C 0.287 176.361 175.900 0.289 0.000 1.140 172 Y CA -0.778 57.426 58.100 0.173 0.000 1.166 172 Y CB 1.877 40.408 38.460 0.119 0.000 1.249 172 Y HN 0.360 nan 8.280 nan 0.000 0.479 173 G N 1.035 109.963 108.800 0.214 0.000 2.321 173 G HA2 0.319 4.279 3.960 -0.001 0.000 0.298 173 G HA3 0.319 4.279 3.960 -0.001 0.000 0.298 173 G C -3.501 171.527 174.900 0.214 0.000 1.385 173 G CA -1.298 43.936 45.100 0.223 0.000 0.856 173 G HN 0.558 nan 8.290 nan 0.000 0.584 174 P HA 0.284 nan 4.420 nan 0.000 0.271 174 P C -2.660 174.695 177.300 0.093 0.000 1.244 174 P CA -0.842 62.355 63.100 0.163 0.000 0.793 174 P CB 0.640 32.430 31.700 0.150 0.000 0.984 175 P HA 0.205 nan 4.420 nan 0.000 0.286 175 P C 0.558 177.880 177.300 0.037 0.000 1.261 175 P CA 0.208 63.341 63.100 0.054 0.000 0.821 175 P CB 0.955 32.682 31.700 0.045 0.000 1.013 176 G N 2.059 110.877 108.800 0.031 0.000 2.255 176 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.196 176 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.196 176 G C 0.743 175.647 174.900 0.008 0.000 0.998 176 G CA 0.402 45.511 45.100 0.015 0.000 0.656 176 G HN 0.647 nan 8.290 nan 0.000 0.490 177 T N -0.364 114.197 114.554 0.012 0.000 3.100 177 T HA 0.449 4.799 4.350 -0.001 0.000 0.253 177 T C 1.770 176.485 174.700 0.026 0.000 1.118 177 T CA 1.081 63.182 62.100 0.002 0.000 1.058 177 T CB 0.242 69.093 68.868 -0.028 0.000 0.953 177 T HN 2.159 nan 8.240 nan 0.000 0.515 178 G N 2.218 111.044 108.800 0.044 0.000 2.330 178 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.239 178 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.239 178 G C 0.338 175.284 174.900 0.078 0.000 0.818 178 G CA 0.270 45.413 45.100 0.072 0.000 1.189 178 G HN 0.555 nan 8.290 nan 0.000 0.337 179 K N 0.836 121.290 120.400 0.090 0.000 2.296 179 K HA -0.015 4.305 4.320 -0.001 0.000 0.200 179 K C 2.763 179.243 176.600 -0.201 0.000 1.048 179 K CA 1.210 57.507 56.287 0.017 0.000 0.966 179 K CB -0.002 32.583 32.500 0.141 0.000 0.754 179 K HN 0.637 nan 8.250 nan 0.000 0.466 180 S N 0.729 116.411 115.700 -0.030 0.000 2.348 180 S HA -0.228 4.242 4.470 -0.001 0.000 0.221 180 S C 1.848 176.362 174.600 -0.143 0.000 1.033 180 S CA 0.907 59.053 58.200 -0.089 0.000 1.010 180 S CB -0.752 62.629 63.200 0.300 0.000 0.891 180 S HN 0.328 nan 8.310 nan 0.000 0.442 181 Y N 1.823 122.026 120.300 -0.161 0.000 2.680 181 Y HA 0.242 4.791 4.550 -0.001 0.000 0.303 181 Y C 1.692 177.482 175.900 -0.182 0.000 1.166 181 Y CA -0.105 57.889 58.100 -0.176 0.000 1.344 181 Y CB -0.226 38.170 38.460 -0.106 0.000 1.002 181 Y HN 0.332 nan 8.280 nan 0.000 0.537 182 L N -1.603 119.528 121.223 -0.153 0.000 2.445 182 L HA 0.210 4.549 4.340 -0.001 0.000 0.207 182 L C 2.378 179.166 176.870 -0.137 0.000 1.053 182 L CA 1.056 55.818 54.840 -0.129 0.000 0.841 182 L CB -0.541 41.498 42.059 -0.033 0.000 1.074 182 L HN 0.015 nan 8.230 nan 0.000 0.479 183 A N 0.767 123.441 122.820 -0.243 0.000 1.978 183 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 183 A C 2.442 180.118 177.584 0.153 0.000 1.170 183 A CA 2.300 54.294 52.037 -0.073 0.000 0.636 183 A CB -0.824 17.933 19.000 -0.406 0.000 0.810 183 A HN 0.428 nan 8.150 nan 0.000 0.448 184 K N -0.568 119.675 120.400 -0.261 0.000 2.057 184 K HA 0.230 4.549 4.320 -0.001 0.000 0.206 184 K C 2.341 178.716 176.600 -0.375 0.000 1.050 184 K CA 1.751 57.673 56.287 -0.608 0.000 0.935 184 K CB -1.438 30.502 32.500 -0.932 0.000 0.715 184 K HN 0.980 nan 8.250 nan 0.000 0.439 185 A N 0.644 123.201 122.820 -0.438 0.000 2.076 185 A HA 0.040 4.359 4.320 -0.001 0.000 0.220 185 A C 2.485 179.606 177.584 -0.771 0.000 1.160 185 A CA 1.851 53.493 52.037 -0.658 0.000 0.653 185 A CB -0.464 18.155 19.000 -0.634 0.000 0.801 185 A HN 0.325 nan 8.150 nan 0.000 0.455 186 V N -0.791 118.975 119.914 -0.247 0.000 2.341 186 V HA -0.053 4.066 4.120 -0.001 0.000 0.240 186 V C 2.972 179.059 176.094 -0.011 0.000 1.035 186 V CA 1.338 63.658 62.300 0.035 0.000 1.033 186 V CB -1.411 30.553 31.823 0.235 0.000 0.678 186 V HN 0.540 nan 8.190 nan 0.000 0.464 187 A N 0.298 123.159 122.820 0.069 0.000 1.940 187 A HA -0.316 4.004 4.320 -0.001 0.000 0.221 187 A C 2.322 179.899 177.584 -0.012 0.000 1.190 187 A CA 3.021 55.124 52.037 0.111 0.000 0.647 187 A CB -1.128 18.085 19.000 0.355 0.000 0.821 187 A HN 0.548 nan 8.150 nan 0.000 0.457 188 T N -0.319 114.156 114.554 -0.132 0.000 2.643 188 T HA -0.077 4.272 4.350 -0.001 0.000 0.256 188 T C 1.611 176.191 174.700 -0.199 0.000 1.061 188 T CA 1.186 63.169 62.100 -0.195 0.000 1.163 188 T CB -0.320 68.362 68.868 -0.309 0.000 0.865 188 T HN 0.467 nan 8.240 nan 0.000 0.407 189 E N 1.239 121.246 120.200 -0.322 0.000 2.501 189 E HA 0.001 4.350 4.350 -0.001 0.000 0.203 189 E C 0.944 177.526 176.600 -0.030 0.000 1.072 189 E CA 0.196 56.469 56.400 -0.212 0.000 0.885 189 E CB -0.196 29.311 29.700 -0.321 0.000 0.813 189 E HN 0.450 nan 8.360 nan 0.000 0.556 190 A N -0.266 122.534 122.820 -0.034 0.000 2.643 190 A HA 0.289 4.608 4.320 -0.001 0.000 0.295 190 A C 0.807 178.376 177.584 -0.026 0.000 1.065 190 A CA 0.357 52.393 52.037 -0.002 0.000 0.986 190 A CB -1.069 17.949 19.000 0.031 0.000 1.212 190 A HN 0.241 nan 8.150 nan 0.000 0.516 191 N N 0.183 118.858 118.700 -0.042 0.000 2.712 191 N HA -0.154 4.585 4.740 -0.001 0.000 0.261 191 N C 0.362 175.856 175.510 -0.026 0.000 0.950 191 N CA 1.285 54.310 53.050 -0.040 0.000 0.821 191 N CB -1.778 36.683 38.487 -0.043 0.000 0.919 191 N HN 0.659 nan 8.380 nan 0.000 0.551 192 S N -1.366 114.328 115.700 -0.010 0.000 2.767 192 S HA 0.794 5.263 4.470 -0.001 0.000 0.300 192 S C 0.393 175.017 174.600 0.040 0.000 1.123 192 S CA -0.387 57.817 58.200 0.007 0.000 0.992 192 S CB 1.719 64.930 63.200 0.018 0.000 1.138 192 S HN 0.538 nan 8.310 nan 0.000 0.550 193 T N 2.104 116.691 114.554 0.054 0.000 2.788 193 T HA 0.403 4.753 4.350 -0.001 0.000 0.296 193 T C -0.600 174.211 174.700 0.186 0.000 1.009 193 T CA -0.272 61.892 62.100 0.107 0.000 0.949 193 T CB -0.057 68.854 68.868 0.071 0.000 0.946 193 T HN 0.391 nan 8.240 nan 0.000 0.453 194 F N 3.154 123.154 119.950 0.083 0.000 2.506 194 F HA 0.484 5.010 4.527 -0.001 0.000 0.351 194 F C -0.425 175.522 175.800 0.245 0.000 1.136 194 F CA -0.515 57.560 58.000 0.126 0.000 1.298 194 F CB 0.382 39.421 39.000 0.065 0.000 1.145 194 F HN 0.487 nan 8.300 nan 0.000 0.593 195 F N 4.663 124.393 119.950 -0.367 0.000 3.034 195 F HA 0.225 4.751 4.527 -0.001 0.000 0.371 195 F C -0.265 175.402 175.800 -0.222 0.000 1.233 195 F CA -0.509 57.391 58.000 -0.167 0.000 1.134 195 F CB 0.923 39.843 39.000 -0.133 0.000 1.495 195 F HN 0.361 nan 8.300 nan 0.000 0.563 196 S N 3.075 118.660 115.700 -0.192 0.000 2.601 196 S HA 0.714 5.184 4.470 -0.001 0.000 0.271 196 S C -0.805 173.718 174.600 -0.129 0.000 1.305 196 S CA -0.211 57.965 58.200 -0.039 0.000 1.022 196 S CB 1.438 64.766 63.200 0.212 0.000 0.940 196 S HN 0.908 nan 8.310 nan 0.000 0.525 197 V N 4.027 123.881 119.914 -0.099 0.000 3.063 197 V HA 0.316 4.435 4.120 -0.001 0.000 0.249 197 V C -0.548 175.491 176.094 -0.091 0.000 0.908 197 V CA -0.456 61.806 62.300 -0.064 0.000 0.966 197 V CB 0.947 32.778 31.823 0.014 0.000 1.015 197 V HN 0.871 nan 8.190 nan 0.000 0.512 198 S N 3.432 119.090 115.700 -0.070 0.000 2.611 198 S HA -0.002 4.468 4.470 -0.001 0.000 0.317 198 S C 1.390 175.960 174.600 -0.049 0.000 1.208 198 S CA 1.151 59.308 58.200 -0.072 0.000 1.217 198 S CB 0.866 64.047 63.200 -0.031 0.000 1.085 198 S HN 1.022 nan 8.310 nan 0.000 0.529 199 S N 3.128 118.786 115.700 -0.070 0.000 2.641 199 S HA -0.084 4.385 4.470 -0.001 0.000 0.239 199 S C 1.909 176.490 174.600 -0.031 0.000 0.972 199 S CA 0.896 59.070 58.200 -0.044 0.000 0.954 199 S CB -0.244 62.921 63.200 -0.058 0.000 0.767 199 S HN 0.834 nan 8.310 nan 0.000 0.539 200 S N 0.736 116.418 115.700 -0.030 0.000 2.355 200 S HA 0.034 4.503 4.470 -0.001 0.000 0.216 200 S C 1.290 175.887 174.600 -0.004 0.000 1.037 200 S CA 0.737 58.924 58.200 -0.022 0.000 0.955 200 S CB -0.850 62.335 63.200 -0.025 0.000 0.877 200 S HN 0.474 nan 8.310 nan 0.000 0.488 201 D N 1.653 122.056 120.400 0.005 0.000 2.309 201 D HA 0.024 4.664 4.640 -0.001 0.000 0.212 201 D C 1.515 177.849 176.300 0.058 0.000 0.968 201 D CA 0.443 54.457 54.000 0.024 0.000 0.882 201 D CB -0.273 40.546 40.800 0.031 0.000 0.918 201 D HN 0.318 nan 8.370 nan 0.000 0.503 202 L N -0.269 120.984 121.223 0.051 0.000 2.610 202 L HA 0.070 4.409 4.340 -0.001 0.000 0.232 202 L C 0.939 177.851 176.870 0.070 0.000 1.149 202 L CA 0.939 55.825 54.840 0.076 0.000 0.872 202 L CB 0.406 42.489 42.059 0.041 0.000 0.992 202 L HN -0.073 nan 8.230 nan 0.000 0.447 203 V N -2.201 117.738 119.914 0.041 0.000 3.426 203 V HA 0.326 4.446 4.120 -0.001 0.000 0.271 203 V C 2.123 178.223 176.094 0.009 0.000 1.530 203 V CA 0.805 63.121 62.300 0.026 0.000 1.021 203 V CB 0.330 32.155 31.823 0.003 0.000 0.824 203 V HN 0.422 nan 8.190 nan 0.000 0.432 204 S N 1.102 116.802 115.700 -0.000 0.000 2.452 204 S HA 0.162 4.632 4.470 -0.001 0.000 0.225 204 S C 1.963 176.531 174.600 -0.053 0.000 1.057 204 S CA 1.287 59.472 58.200 -0.025 0.000 0.949 204 S CB -0.087 63.098 63.200 -0.025 0.000 0.836 204 S HN 0.406 nan 8.310 nan 0.000 0.518 205 K N -0.095 120.280 120.400 -0.042 0.000 2.017 205 K HA 0.199 4.519 4.320 -0.001 0.000 0.207 205 K C 0.399 176.874 176.600 -0.209 0.000 1.035 205 K CA 0.739 56.954 56.287 -0.120 0.000 0.947 205 K CB -0.874 31.596 32.500 -0.051 0.000 0.749 205 K HN 0.630 nan 8.250 nan 0.000 0.443 206 W N 0.258 121.553 121.300 -0.009 0.000 2.313 206 W HA 0.454 5.114 4.660 -0.001 0.000 0.315 206 W C 0.751 177.265 176.519 -0.009 0.000 0.917 206 W CA -0.752 56.589 57.345 -0.007 0.000 1.626 206 W CB 1.325 30.783 29.460 -0.004 0.000 1.574 206 W HN 0.335 nan 8.180 nan 0.000 0.395 207 M N 1.354 121.085 119.600 0.219 0.000 2.502 207 M HA 0.275 4.754 4.480 -0.001 0.000 0.243 207 M C 1.806 178.216 176.300 0.182 0.000 1.130 207 M CA 1.127 56.516 55.300 0.148 0.000 1.055 207 M CB -0.107 32.529 32.600 0.061 0.000 1.457 207 M HN 0.288 nan 8.290 nan 0.000 0.488 208 G N -0.372 108.622 108.800 0.323 0.000 2.396 208 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.214 208 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.214 208 G C 1.000 176.030 174.900 0.216 0.000 1.166 208 G CA 0.735 46.018 45.100 0.305 0.000 0.793 208 G HN 0.560 nan 8.290 nan 0.000 0.533 209 E N 0.516 120.835 120.200 0.199 0.000 2.303 209 E HA 0.597 4.946 4.350 -0.001 0.000 0.211 209 E C 1.410 178.003 176.600 -0.011 0.000 1.223 209 E CA 0.654 57.027 56.400 -0.044 0.000 1.344 209 E CB -1.018 28.473 29.700 -0.349 0.000 1.299 209 E HN 0.590 nan 8.360 nan 0.000 0.441 210 S N -0.517 115.207 115.700 0.041 0.000 2.614 210 S HA 0.449 4.919 4.470 -0.001 0.000 0.230 210 S C 1.550 176.151 174.600 0.002 0.000 0.952 210 S CA 0.753 58.967 58.200 0.023 0.000 0.949 210 S CB -0.278 62.948 63.200 0.042 0.000 0.786 210 S HN 0.727 nan 8.310 nan 0.000 0.478 211 E N 1.304 121.500 120.200 -0.007 0.000 1.983 211 E HA 0.321 4.670 4.350 -0.001 0.000 0.202 211 E C 1.530 178.116 176.600 -0.024 0.000 0.944 211 E CA 1.233 57.626 56.400 -0.012 0.000 0.903 211 E CB -1.028 28.664 29.700 -0.014 0.000 0.843 211 E HN 0.789 nan 8.360 nan 0.000 0.542 212 K N -0.162 120.220 120.400 -0.030 0.000 2.981 212 K HA 0.704 5.023 4.320 -0.001 0.000 0.213 212 K C 1.305 177.880 176.600 -0.041 0.000 1.154 212 K CA 0.645 56.911 56.287 -0.035 0.000 1.111 212 K CB -0.703 31.780 32.500 -0.029 0.000 0.975 212 K HN 1.158 nan 8.250 nan 0.000 0.462 213 L N -0.462 120.734 121.223 -0.045 0.000 2.599 213 L HA 0.183 4.522 4.340 -0.001 0.000 0.230 213 L C 2.315 179.160 176.870 -0.042 0.000 1.141 213 L CA 1.205 56.017 54.840 -0.047 0.000 0.877 213 L CB -0.937 41.088 42.059 -0.057 0.000 1.009 213 L HN 0.353 nan 8.230 nan 0.000 0.447 214 V N 0.006 119.882 119.914 -0.065 0.000 2.282 214 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 214 V C 2.621 178.651 176.094 -0.107 0.000 1.057 214 V CA 2.580 64.808 62.300 -0.119 0.000 1.032 214 V CB -0.727 31.006 31.823 -0.151 0.000 0.645 214 V HN 0.824 nan 8.190 nan 0.000 0.447 215 K N -0.640 119.735 120.400 -0.042 0.000 2.459 215 K HA -0.010 4.309 4.320 -0.001 0.000 0.193 215 K C 2.027 178.668 176.600 0.067 0.000 1.030 215 K CA 0.274 56.581 56.287 0.034 0.000 1.026 215 K CB -0.051 32.459 32.500 0.016 0.000 0.809 215 K HN 0.557 nan 8.250 nan 0.000 0.504 216 Q N 0.803 120.625 119.800 0.037 0.000 1.917 216 Q HA -0.128 4.212 4.340 -0.001 0.000 0.205 216 Q C 1.920 177.960 176.000 0.066 0.000 0.988 216 Q CA 1.227 57.050 55.803 0.032 0.000 0.851 216 Q CB -0.231 28.509 28.738 0.004 0.000 0.916 216 Q HN 0.182 nan 8.270 nan 0.000 0.424 217 L N 0.061 121.353 121.223 0.116 0.000 2.549 217 L HA -0.072 4.267 4.340 -0.001 0.000 0.229 217 L C 1.503 178.456 176.870 0.138 0.000 1.158 217 L CA 1.011 55.959 54.840 0.181 0.000 0.842 217 L CB -0.084 42.147 42.059 0.286 0.000 0.952 217 L HN 0.128 nan 8.230 nan 0.000 0.452 218 F N -1.130 118.771 119.950 -0.081 0.000 2.619 218 F HA 0.219 4.746 4.527 -0.001 0.000 0.293 218 F C 2.248 177.956 175.800 -0.155 0.000 1.119 218 F CA 0.483 58.409 58.000 -0.123 0.000 1.445 218 F CB -0.302 38.654 39.000 -0.073 0.000 1.119 218 F HN 0.099 nan 8.300 nan 0.000 0.573 219 A N -0.942 121.880 122.820 0.003 0.000 2.208 219 A HA 0.011 4.330 4.320 -0.001 0.000 0.209 219 A C 1.991 179.492 177.584 -0.137 0.000 1.161 219 A CA 0.714 52.715 52.037 -0.060 0.000 0.782 219 A CB -0.580 18.409 19.000 -0.017 0.000 0.816 219 A HN 0.345 nan 8.150 nan 0.000 0.477 220 M N -1.465 118.006 119.600 -0.215 0.000 2.466 220 M HA 0.122 4.602 4.480 -0.001 0.000 0.265 220 M C 2.144 178.145 176.300 -0.499 0.000 1.122 220 M CA 1.066 56.193 55.300 -0.289 0.000 1.157 220 M CB 0.144 32.602 32.600 -0.236 0.000 1.352 220 M HN 0.385 nan 8.290 nan 0.000 0.464 221 A N -0.219 122.187 122.820 -0.690 0.000 2.147 221 A HA 0.057 4.377 4.320 -0.001 0.000 0.211 221 A C 2.053 179.372 177.584 -0.442 0.000 1.160 221 A CA 0.354 51.972 52.037 -0.699 0.000 0.781 221 A CB -0.354 18.119 19.000 -0.878 0.000 0.842 221 A HN 0.359 nan 8.150 nan 0.000 0.475 222 R N 1.025 121.300 120.500 -0.375 0.000 2.092 222 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 222 R C 1.279 177.470 176.300 -0.182 0.000 1.119 222 R CA 1.620 57.562 56.100 -0.264 0.000 0.970 222 R CB -0.123 30.062 30.300 -0.191 0.000 0.864 222 R HN 0.736 nan 8.270 nan 0.000 0.440 223 E N -0.329 119.772 120.200 -0.165 0.000 2.445 223 E HA 0.054 4.403 4.350 -0.001 0.000 0.189 223 E C -0.494 176.039 176.600 -0.112 0.000 1.069 223 E CA -0.042 56.288 56.400 -0.116 0.000 0.871 223 E CB 0.083 29.727 29.700 -0.093 0.000 0.991 223 E HN 0.112 nan 8.360 nan 0.000 0.481 224 N N 1.659 120.274 118.700 -0.142 0.000 2.519 224 N HA 0.218 4.958 4.740 -0.001 0.000 0.286 224 N C -1.441 173.998 175.510 -0.118 0.000 1.079 224 N CA -0.380 52.600 53.050 -0.116 0.000 0.878 224 N CB 1.690 40.104 38.487 -0.121 0.000 1.375 224 N HN 0.044 nan 8.380 nan 0.000 0.514 225 K N 1.861 122.208 120.400 -0.089 0.000 2.427 225 K HA 0.516 4.835 4.320 -0.001 0.000 0.252 225 K C -2.370 174.192 176.600 -0.064 0.000 0.931 225 K CA -1.350 54.886 56.287 -0.085 0.000 0.793 225 K CB 2.453 34.901 32.500 -0.087 0.000 1.211 225 K HN 0.323 nan 8.250 nan 0.000 0.426 226 P HA 0.195 nan 4.420 nan 0.000 0.284 226 P C -1.121 176.146 177.300 -0.055 0.000 1.253 226 P CA -0.526 62.535 63.100 -0.065 0.000 0.800 226 P CB 1.259 32.925 31.700 -0.056 0.000 0.961 227 S N 1.894 117.547 115.700 -0.078 0.000 2.649 227 S HA 0.556 5.025 4.470 -0.001 0.000 0.274 227 S C -0.422 174.121 174.600 -0.095 0.000 1.176 227 S CA -0.869 57.291 58.200 -0.066 0.000 0.988 227 S CB 0.410 63.545 63.200 -0.109 0.000 1.071 227 S HN 0.321 nan 8.310 nan 0.000 0.478 228 I N 2.438 122.977 120.570 -0.051 0.000 2.488 228 I HA 0.428 4.598 4.170 -0.001 0.000 0.299 228 I C -0.566 175.463 176.117 -0.146 0.000 0.984 228 I CA -1.290 59.959 61.300 -0.084 0.000 1.250 228 I CB 1.279 39.262 38.000 -0.028 0.000 1.389 228 I HN 0.668 nan 8.210 nan 0.000 0.488 229 I N 3.080 123.593 120.570 -0.096 0.000 2.778 229 I HA 0.263 4.432 4.170 -0.001 0.000 0.285 229 I C -0.406 175.734 176.117 0.037 0.000 1.236 229 I CA -0.567 60.721 61.300 -0.019 0.000 1.089 229 I CB -0.305 37.733 38.000 0.063 0.000 1.601 229 I HN 0.278 nan 8.210 nan 0.000 0.573 230 F N 5.240 125.019 119.950 -0.286 0.000 2.557 230 F HA 0.411 4.938 4.527 -0.001 0.000 0.384 230 F C -0.022 175.768 175.800 -0.017 0.000 1.057 230 F CA -0.528 57.396 58.000 -0.126 0.000 1.169 230 F CB 0.306 39.203 39.000 -0.173 0.000 1.070 230 F HN 0.299 nan 8.300 nan 0.000 0.554 231 I N 6.310 126.675 120.570 -0.342 0.000 2.337 231 I HA 0.120 4.289 4.170 -0.001 0.000 0.285 231 I C -0.147 175.637 176.117 -0.554 0.000 1.041 231 I CA -0.791 60.293 61.300 -0.361 0.000 1.199 231 I CB 0.397 38.349 38.000 -0.080 0.000 1.370 231 I HN 0.455 nan 8.210 nan 0.000 0.470 232 D N 5.340 125.307 120.400 -0.722 0.000 2.488 232 D HA 0.017 4.656 4.640 -0.001 0.000 0.238 232 D C 0.150 176.325 176.300 -0.208 0.000 1.138 232 D CA 0.847 54.564 54.000 -0.472 0.000 0.873 232 D CB 0.534 41.163 40.800 -0.284 0.000 1.183 232 D HN 0.372 nan 8.370 nan 0.000 0.458 233 Q N -0.035 119.692 119.800 -0.121 0.000 2.453 233 Q HA -0.163 4.176 4.340 -0.001 0.000 0.350 233 Q C 0.325 176.269 176.000 -0.093 0.000 1.447 233 Q CA 0.464 56.212 55.803 -0.091 0.000 0.968 233 Q CB -1.659 27.031 28.738 -0.080 0.000 1.175 233 Q HN 0.351 nan 8.270 nan 0.000 0.354 234 V N -1.758 118.106 119.914 -0.083 0.000 3.351 234 V HA 0.098 4.217 4.120 -0.001 0.000 0.364 234 V C 0.853 176.894 176.094 -0.089 0.000 1.219 234 V CA 1.062 63.325 62.300 -0.062 0.000 1.382 234 V CB -0.219 31.595 31.823 -0.015 0.000 1.203 234 V HN 0.651 nan 8.190 nan 0.000 0.448 235 D N 0.361 120.697 120.400 -0.108 0.000 2.401 235 D HA 0.155 4.794 4.640 -0.001 0.000 0.269 235 D C 1.149 177.383 176.300 -0.110 0.000 1.117 235 D CA 0.644 54.566 54.000 -0.131 0.000 0.829 235 D CB 0.320 41.001 40.800 -0.198 0.000 1.350 235 D HN 0.518 nan 8.370 nan 0.000 0.529 236 A N 1.316 124.080 122.820 -0.094 0.000 3.046 236 A HA 0.471 4.791 4.320 -0.001 0.000 0.259 236 A C 0.810 178.362 177.584 -0.053 0.000 1.843 236 A CA 0.012 52.004 52.037 -0.074 0.000 1.451 236 A CB -1.151 17.810 19.000 -0.065 0.000 1.025 236 A HN 0.380 nan 8.150 nan 0.000 0.625 237 L N -1.231 119.961 121.223 -0.052 0.000 3.617 237 L HA 0.296 4.635 4.340 -0.001 0.000 0.336 237 L C 0.556 177.406 176.870 -0.033 0.000 1.141 237 L CA 0.360 55.179 54.840 -0.036 0.000 1.225 237 L CB 0.323 42.362 42.059 -0.033 0.000 1.725 237 L HN 0.413 nan 8.230 nan 0.000 0.621 249 S N 0.431 116.133 115.700 0.003 0.000 2.407 249 S HA 0.288 4.757 4.470 -0.001 0.000 0.192 249 S C 1.785 176.383 174.600 -0.004 0.000 1.169 249 S CA 2.539 60.739 58.200 -0.001 0.000 1.496 249 S CB -0.765 62.434 63.200 -0.002 0.000 0.918 249 S HN 1.754 nan 8.310 nan 0.000 0.388 250 R N 1.023 121.521 120.500 -0.004 0.000 4.739 250 R HA 0.538 4.877 4.340 -0.001 0.000 0.203 250 R C 1.426 177.724 176.300 -0.004 0.000 2.125 250 R CA 1.103 57.200 56.100 -0.005 0.000 1.743 250 R CB -2.051 28.247 30.300 -0.003 0.000 1.271 250 R HN 0.829 nan 8.270 nan 0.000 0.746 251 R N -0.202 120.295 120.500 -0.005 0.000 2.197 251 R HA 0.418 4.758 4.340 -0.001 0.000 0.188 251 R C 2.343 178.636 176.300 -0.011 0.000 1.015 251 R CA 0.932 57.028 56.100 -0.006 0.000 1.132 251 R CB -1.003 29.295 30.300 -0.003 0.000 1.134 251 R HN 1.012 nan 8.270 nan 0.000 0.560 252 I N 2.452 123.014 120.570 -0.014 0.000 3.441 252 I HA 0.374 4.543 4.170 -0.001 0.000 0.316 252 I C 2.156 178.256 176.117 -0.028 0.000 1.214 252 I CA 1.594 62.880 61.300 -0.023 0.000 1.226 252 I CB -2.229 35.756 38.000 -0.025 0.000 0.993 252 I HN 0.752 nan 8.210 nan 0.000 0.563 253 K N 0.068 120.457 120.400 -0.019 0.000 1.987 253 K HA -0.165 4.155 4.320 -0.001 0.000 0.222 253 K C 1.989 178.577 176.600 -0.020 0.000 1.029 253 K CA 1.897 58.175 56.287 -0.016 0.000 1.011 253 K CB -1.762 30.734 32.500 -0.007 0.000 0.769 253 K HN 0.581 nan 8.250 nan 0.000 0.444 254 T N 0.931 115.476 114.554 -0.015 0.000 3.118 254 T HA -0.073 4.276 4.350 -0.001 0.000 0.269 254 T C 1.647 176.330 174.700 -0.029 0.000 1.166 254 T CA 1.368 63.458 62.100 -0.016 0.000 1.073 254 T CB -0.211 68.652 68.868 -0.009 0.000 0.884 254 T HN 0.617 nan 8.240 nan 0.000 0.550 255 E N 0.769 120.948 120.200 -0.036 0.000 2.347 255 E HA 0.054 4.404 4.350 -0.001 0.000 0.196 255 E C 1.718 178.271 176.600 -0.079 0.000 1.008 255 E CA 0.501 56.872 56.400 -0.048 0.000 0.852 255 E CB -0.235 29.438 29.700 -0.045 0.000 0.783 255 E HN 0.568 nan 8.360 nan 0.000 0.505 256 L N -0.896 120.277 121.223 -0.084 0.000 2.362 256 L HA 0.226 4.565 4.340 -0.001 0.000 0.204 256 L C 1.874 178.681 176.870 -0.106 0.000 1.060 256 L CA 0.213 54.973 54.840 -0.133 0.000 0.827 256 L CB -0.073 41.914 42.059 -0.120 0.000 1.027 256 L HN 0.101 nan 8.230 nan 0.000 0.474 257 L N -0.183 121.008 121.223 -0.054 0.000 2.456 257 L HA -0.252 4.088 4.340 -0.001 0.000 0.225 257 L C 2.139 178.988 176.870 -0.034 0.000 1.142 257 L CA 0.699 55.521 54.840 -0.030 0.000 0.796 257 L CB -0.611 41.442 42.059 -0.010 0.000 0.920 257 L HN 0.218 nan 8.230 nan 0.000 0.446 258 V N 0.017 119.902 119.914 -0.047 0.000 2.246 258 V HA -0.339 3.781 4.120 -0.001 0.000 0.237 258 V C 2.244 178.328 176.094 -0.018 0.000 1.025 258 V CA 2.132 64.412 62.300 -0.033 0.000 0.993 258 V CB -0.946 30.853 31.823 -0.041 0.000 0.642 258 V HN 0.619 nan 8.190 nan 0.000 0.466 259 Q N -0.299 119.492 119.800 -0.016 0.000 2.615 259 Q HA -0.121 4.218 4.340 -0.001 0.000 0.220 259 Q C 1.580 177.609 176.000 0.048 0.000 0.981 259 Q CA 1.241 57.081 55.803 0.061 0.000 0.939 259 Q CB -0.527 28.337 28.738 0.211 0.000 0.982 259 Q HN 0.593 nan 8.270 nan 0.000 0.550 260 M N 0.176 119.769 119.600 -0.011 0.000 2.461 260 M HA 0.099 4.578 4.480 -0.001 0.000 0.255 260 M C 0.318 176.606 176.300 -0.021 0.000 1.137 260 M CA 0.296 55.579 55.300 -0.028 0.000 1.086 260 M CB 0.326 32.897 32.600 -0.049 0.000 1.356 260 M HN 0.167 nan 8.290 nan 0.000 0.487 261 N N 0.953 119.649 118.700 -0.008 0.000 2.276 261 N HA 0.203 4.943 4.740 -0.001 0.000 0.212 261 N C 0.089 175.600 175.510 0.002 0.000 1.127 261 N CA 0.211 53.261 53.050 -0.002 0.000 0.834 261 N CB 0.977 39.465 38.487 0.001 0.000 1.014 261 N HN 0.223 nan 8.380 nan 0.000 0.491 262 G N -0.544 108.257 108.800 0.002 0.000 2.635 262 G HA2 0.598 4.557 3.960 -0.001 0.000 0.295 262 G HA3 0.598 4.557 3.960 -0.001 0.000 0.295 262 G C -1.015 173.888 174.900 0.004 0.000 1.359 262 G CA -0.133 44.970 45.100 0.005 0.000 1.232 262 G HN 0.153 nan 8.290 nan 0.000 0.597 270 V N 1.603 121.459 119.914 -0.097 0.000 2.932 270 V HA 0.677 4.796 4.120 -0.001 0.000 0.307 270 V C -1.014 175.024 176.094 -0.093 0.000 1.147 270 V CA -0.695 61.538 62.300 -0.112 0.000 0.951 270 V CB 1.868 33.589 31.823 -0.171 0.000 1.031 270 V HN 0.858 nan 8.190 nan 0.000 0.426 271 L N 2.713 123.891 121.223 -0.075 0.000 2.342 271 L HA 0.920 5.259 4.340 -0.001 0.000 0.271 271 L C -0.244 176.610 176.870 -0.027 0.000 1.008 271 L CA -0.803 54.006 54.840 -0.052 0.000 0.818 271 L CB 1.563 43.594 42.059 -0.047 0.000 1.296 271 L HN 0.328 nan 8.230 nan 0.000 0.427 272 V N 2.615 122.517 119.914 -0.021 0.000 2.637 272 V HA 0.154 4.273 4.120 -0.001 0.000 0.296 272 V C 0.344 176.493 176.094 0.092 0.000 1.046 272 V CA -0.241 62.082 62.300 0.039 0.000 1.066 272 V CB 1.123 32.926 31.823 -0.033 0.000 0.968 272 V HN 0.704 nan 8.190 nan 0.000 0.483 273 L N 5.434 126.766 121.223 0.183 0.000 2.581 273 L HA 0.525 4.864 4.340 -0.001 0.000 0.241 273 L C 0.619 177.727 176.870 0.397 0.000 1.265 273 L CA 0.215 55.220 54.840 0.275 0.000 0.954 273 L CB 0.180 42.378 42.059 0.232 0.000 1.269 273 L HN 0.822 nan 8.230 nan 0.000 0.475 274 G N 1.876 110.966 108.800 0.484 0.000 2.467 274 G HA2 0.577 4.536 3.960 -0.001 0.000 0.257 274 G HA3 0.577 4.536 3.960 -0.001 0.000 0.257 274 G C -0.657 174.449 174.900 0.343 0.000 1.227 274 G CA 0.056 45.403 45.100 0.412 0.000 0.835 274 G HN 0.720 nan 8.290 nan 0.000 0.556 275 A N 0.554 123.513 122.820 0.231 0.000 2.486 275 A HA 0.858 5.177 4.320 -0.001 0.000 0.300 275 A C -0.401 177.246 177.584 0.105 0.000 1.048 275 A CA -0.442 51.753 52.037 0.263 0.000 0.696 275 A CB 2.231 21.585 19.000 0.590 0.000 1.278 275 A HN 1.184 nan 8.150 nan 0.000 0.405 276 T N -0.077 114.536 114.554 0.098 0.000 2.894 276 T HA 0.421 4.770 4.350 -0.001 0.000 0.309 276 T C -0.302 174.412 174.700 0.024 0.000 1.208 276 T CA -0.511 61.588 62.100 -0.003 0.000 1.016 276 T CB 1.254 70.049 68.868 -0.121 0.000 1.192 276 T HN 0.487 nan 8.240 nan 0.000 0.491 277 N N 1.557 120.232 118.700 -0.042 0.000 2.356 277 N HA 0.220 4.959 4.740 -0.001 0.000 0.178 277 N C -0.330 175.114 175.510 -0.111 0.000 1.075 277 N CA 0.425 53.468 53.050 -0.011 0.000 0.889 277 N CB 0.362 38.845 38.487 -0.006 0.000 0.999 277 N HN 0.487 nan 8.380 nan 0.000 0.464 278 I N 0.900 121.259 120.570 -0.352 0.000 2.668 278 I HA 0.269 4.438 4.170 -0.001 0.000 0.276 278 I C -1.980 173.583 176.117 -0.923 0.000 1.139 278 I CA -1.712 59.056 61.300 -0.886 0.000 1.133 278 I CB 2.160 39.494 38.000 -1.110 0.000 1.327 278 I HN -0.243 nan 8.210 nan 0.000 0.520 279 P HA -0.112 nan 4.420 nan 0.000 0.222 279 P C 1.145 177.913 177.300 -0.887 0.000 1.147 279 P CA 1.145 63.637 63.100 -1.014 0.000 0.790 279 P CB -0.012 30.660 31.700 -1.712 0.000 0.780 280 W N -0.984 120.040 121.300 -0.460 0.000 2.584 280 W HA 0.124 4.784 4.660 -0.001 0.000 0.264 280 W C 1.261 177.707 176.519 -0.121 0.000 1.264 280 W CA 0.928 58.149 57.345 -0.205 0.000 1.306 280 W CB -2.009 27.395 29.460 -0.095 0.000 1.110 280 W HN 0.037 nan 8.180 nan 0.000 0.606 281 Q N 1.363 120.986 119.800 -0.295 0.000 2.296 281 Q HA 0.473 4.812 4.340 -0.001 0.000 0.273 281 Q C -0.351 175.537 176.000 -0.186 0.000 0.900 281 Q CA -0.073 55.615 55.803 -0.192 0.000 0.993 281 Q CB -0.741 27.824 28.738 -0.289 0.000 1.132 281 Q HN 0.287 nan 8.270 nan 0.000 0.439 282 L N 0.552 121.676 121.223 -0.164 0.000 2.343 282 L HA 0.499 4.839 4.340 -0.001 0.000 0.275 282 L C -0.219 176.619 176.870 -0.054 0.000 1.056 282 L CA -0.686 54.072 54.840 -0.137 0.000 0.804 282 L CB 2.132 44.083 42.059 -0.179 0.000 1.203 282 L HN 0.455 nan 8.230 nan 0.000 0.440 283 D N 1.345 121.720 120.400 -0.042 0.000 2.401 283 D HA -0.005 4.634 4.640 -0.001 0.000 0.254 283 D C 1.126 177.437 176.300 0.018 0.000 1.192 283 D CA 0.657 54.653 54.000 -0.007 0.000 0.885 283 D CB 1.184 41.982 40.800 -0.003 0.000 1.147 283 D HN 0.553 nan 8.370 nan 0.000 0.478 284 S N 2.730 118.448 115.700 0.029 0.000 2.441 284 S HA -0.245 4.224 4.470 -0.001 0.000 0.242 284 S C 1.667 176.298 174.600 0.052 0.000 1.018 284 S CA 1.551 59.777 58.200 0.043 0.000 0.988 284 S CB -0.271 62.951 63.200 0.036 0.000 0.778 284 S HN 0.631 nan 8.310 nan 0.000 0.498 285 A N 0.988 123.837 122.820 0.049 0.000 1.887 285 A HA 0.325 4.644 4.320 -0.001 0.000 0.210 285 A C 2.511 180.150 177.584 0.092 0.000 1.221 285 A CA 1.061 53.134 52.037 0.060 0.000 0.635 285 A CB -1.253 17.773 19.000 0.043 0.000 0.881 285 A HN 0.777 nan 8.150 nan 0.000 0.456 286 I N 0.567 121.192 120.570 0.092 0.000 2.264 286 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 286 I C 2.553 178.812 176.117 0.236 0.000 1.111 286 I CA 2.606 64.001 61.300 0.159 0.000 1.382 286 I CB -1.412 36.656 38.000 0.113 0.000 1.060 286 I HN 0.576 nan 8.210 nan 0.000 0.418 287 R N 0.626 121.196 120.500 0.115 0.000 2.120 287 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 287 R C 2.615 179.039 176.300 0.206 0.000 1.123 287 R CA 1.833 57.988 56.100 0.091 0.000 0.975 287 R CB -0.388 29.954 30.300 0.070 0.000 0.866 287 R HN 0.594 nan 8.270 nan 0.000 0.446 288 R N 0.400 121.005 120.500 0.175 0.000 2.148 288 R HA -0.040 4.299 4.340 -0.001 0.000 0.227 288 R C 2.251 178.668 176.300 0.195 0.000 1.103 288 R CA 1.658 57.853 56.100 0.158 0.000 0.983 288 R CB -1.583 28.780 30.300 0.105 0.000 0.874 288 R HN 0.536 nan 8.270 nan 0.000 0.451 289 R N -0.103 120.551 120.500 0.257 0.000 2.404 289 R HA 0.430 4.769 4.340 -0.001 0.000 0.236 289 R C -0.310 176.070 176.300 0.134 0.000 1.044 289 R CA 0.295 56.502 56.100 0.177 0.000 1.133 289 R CB -1.028 29.338 30.300 0.110 0.000 1.142 289 R HN 0.488 nan 8.270 nan 0.000 0.512 290 F N 0.393 120.386 119.950 0.072 0.000 2.660 290 F HA 0.277 4.803 4.527 -0.001 0.000 0.352 290 F C 0.419 176.261 175.800 0.071 0.000 1.257 290 F CA -1.441 56.606 58.000 0.080 0.000 1.200 290 F CB 1.512 40.573 39.000 0.102 0.000 1.473 290 F HN 0.318 nan 8.300 nan 0.000 0.561 291 E N 0.516 120.809 120.200 0.156 0.000 2.516 291 E HA -0.142 4.208 4.350 -0.001 0.000 0.206 291 E C 0.496 177.144 176.600 0.080 0.000 1.107 291 E CA 0.585 57.051 56.400 0.110 0.000 0.903 291 E CB 0.041 29.783 29.700 0.069 0.000 0.838 291 E HN 0.250 nan 8.360 nan 0.000 0.574 292 R N 0.084 120.662 120.500 0.129 0.000 2.563 292 R HA 0.307 4.646 4.340 -0.001 0.000 0.262 292 R C -1.813 174.588 176.300 0.169 0.000 1.128 292 R CA -0.484 55.657 56.100 0.068 0.000 0.969 292 R CB 1.086 31.424 30.300 0.065 0.000 1.251 292 R HN -0.135 nan 8.270 nan 0.000 0.442 293 R N 3.783 124.345 120.500 0.102 0.000 2.686 293 R HA 0.650 4.990 4.340 -0.001 0.000 0.286 293 R C -0.727 175.769 176.300 0.327 0.000 0.969 293 R CA -0.514 55.745 56.100 0.265 0.000 0.898 293 R CB 1.885 32.328 30.300 0.238 0.000 1.183 293 R HN 0.472 nan 8.270 nan 0.000 0.456 294 I N 2.228 123.051 120.570 0.422 0.000 2.499 294 I HA 0.267 4.436 4.170 -0.001 0.000 0.288 294 I C -1.157 174.978 176.117 0.030 0.000 1.048 294 I CA -1.134 60.313 61.300 0.246 0.000 1.062 294 I CB 1.587 39.666 38.000 0.131 0.000 1.238 294 I HN 0.517 nan 8.210 nan 0.000 0.426 295 Y N 7.661 127.763 120.300 -0.329 0.000 2.336 295 Y HA 0.449 4.998 4.550 -0.001 0.000 0.335 295 Y C -0.508 175.199 175.900 -0.322 0.000 1.046 295 Y CA -0.980 56.667 58.100 -0.755 0.000 1.198 295 Y CB 0.721 38.911 38.460 -0.449 0.000 1.182 295 Y HN 0.297 nan 8.280 nan 0.000 0.502 296 I N 10.022 130.263 120.570 -0.548 0.000 2.347 296 I HA 0.249 4.418 4.170 -0.001 0.000 0.283 296 I C -2.284 173.417 176.117 -0.693 0.000 1.058 296 I CA -2.666 58.355 61.300 -0.465 0.000 1.202 296 I CB 0.576 38.460 38.000 -0.194 0.000 1.386 296 I HN 0.486 nan 8.210 nan 0.000 0.475 297 P HA 0.222 nan 4.420 nan 0.000 0.275 297 P C -0.626 176.526 177.300 -0.246 0.000 1.266 297 P CA -0.530 62.179 63.100 -0.651 0.000 0.793 297 P CB 1.006 32.400 31.700 -0.509 0.000 1.074 298 L N 1.004 122.160 121.223 -0.113 0.000 2.371 298 L HA 0.368 4.707 4.340 -0.001 0.000 0.272 298 L C -1.637 175.217 176.870 -0.027 0.000 1.124 298 L CA -1.740 53.077 54.840 -0.038 0.000 0.816 298 L CB -0.948 41.119 42.059 0.013 0.000 1.129 298 L HN 0.334 nan 8.230 nan 0.000 0.448 299 P HA -0.017 nan 4.420 nan 0.000 0.264 299 P C -0.913 176.398 177.300 0.018 0.000 1.179 299 P CA -0.138 62.959 63.100 -0.005 0.000 0.763 299 P CB 0.512 32.209 31.700 -0.005 0.000 0.806 300 D N 2.491 122.901 120.400 0.016 0.000 2.478 300 D HA 0.042 4.681 4.640 -0.001 0.000 0.274 300 D C 1.521 177.846 176.300 0.041 0.000 1.234 300 D CA -0.732 53.287 54.000 0.032 0.000 1.069 300 D CB 0.643 41.458 40.800 0.024 0.000 1.113 300 D HN 0.261 nan 8.370 nan 0.000 0.571 301 L N 0.476 121.727 121.223 0.047 0.000 1.944 301 L HA -0.253 4.087 4.340 -0.001 0.000 0.218 301 L C 2.558 179.456 176.870 0.048 0.000 1.075 301 L CA 2.700 57.572 54.840 0.054 0.000 0.767 301 L CB -0.793 41.293 42.059 0.046 0.000 0.890 301 L HN 0.587 nan 8.230 nan 0.000 0.434 302 A N -0.597 122.242 122.820 0.032 0.000 2.032 302 A HA -0.221 4.098 4.320 -0.001 0.000 0.221 302 A C 2.306 179.900 177.584 0.016 0.000 1.165 302 A CA 1.976 54.027 52.037 0.023 0.000 0.645 302 A CB -0.980 18.028 19.000 0.013 0.000 0.807 302 A HN 0.699 nan 8.150 nan 0.000 0.453 303 A N -0.559 122.271 122.820 0.015 0.000 1.898 303 A HA -0.025 4.294 4.320 -0.001 0.000 0.214 303 A C 2.218 179.803 177.584 0.000 0.000 1.183 303 A CA 1.108 53.147 52.037 0.003 0.000 0.622 303 A CB -0.346 18.654 19.000 -0.000 0.000 0.824 303 A HN 0.521 nan 8.150 nan 0.000 0.444 304 R N -0.820 119.694 120.500 0.022 0.000 2.092 304 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 304 R C 2.208 178.558 176.300 0.083 0.000 1.119 304 R CA 1.711 57.823 56.100 0.019 0.000 0.970 304 R CB -0.648 29.697 30.300 0.074 0.000 0.864 304 R HN 0.482 nan 8.270 nan 0.000 0.440 305 T N 0.286 114.915 114.554 0.125 0.000 2.674 305 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 305 T C 1.816 176.531 174.700 0.025 0.000 1.039 305 T CA 1.913 64.112 62.100 0.164 0.000 1.150 305 T CB -0.293 68.633 68.868 0.096 0.000 0.864 305 T HN 0.298 nan 8.240 nan 0.000 0.427 306 T N 2.218 116.749 114.554 -0.038 0.000 2.778 306 T HA -0.069 4.280 4.350 -0.001 0.000 0.269 306 T C 1.987 176.629 174.700 -0.098 0.000 1.050 306 T CA 1.198 63.239 62.100 -0.098 0.000 1.137 306 T CB -0.353 68.479 68.868 -0.059 0.000 0.860 306 T HN 0.348 nan 8.240 nan 0.000 0.468 307 M N -0.370 119.185 119.600 -0.075 0.000 2.229 307 M HA 0.076 4.555 4.480 -0.001 0.000 0.264 307 M C 1.788 178.017 176.300 -0.119 0.000 1.063 307 M CA 1.478 56.707 55.300 -0.117 0.000 1.114 307 M CB -0.409 32.087 32.600 -0.174 0.000 1.387 307 M HN 0.194 nan 8.290 nan 0.000 0.420 308 F N 0.772 120.702 119.950 -0.033 0.000 2.365 308 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 308 F C 2.234 178.066 175.800 0.054 0.000 1.090 308 F CA 0.955 58.984 58.000 0.049 0.000 1.408 308 F CB 0.011 39.085 39.000 0.123 0.000 1.060 308 F HN 0.202 nan 8.300 nan 0.000 0.534 309 E N 0.483 120.619 120.200 -0.107 0.000 2.024 309 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 309 E C 2.287 178.858 176.600 -0.048 0.000 0.974 309 E CA 1.216 57.433 56.400 -0.305 0.000 0.810 309 E CB -0.284 29.025 29.700 -0.652 0.000 0.775 309 E HN 0.337 nan 8.360 nan 0.000 0.453 310 I N 1.941 122.471 120.570 -0.066 0.000 2.145 310 I HA -0.373 3.796 4.170 -0.001 0.000 0.244 310 I C 2.118 178.244 176.117 0.014 0.000 1.075 310 I CA 1.479 62.764 61.300 -0.025 0.000 1.332 310 I CB -0.769 37.211 38.000 -0.035 0.000 1.033 310 I HN 0.156 nan 8.210 nan 0.000 0.410 311 N N 0.511 119.229 118.700 0.029 0.000 2.013 311 N HA -0.181 4.558 4.740 -0.001 0.000 0.195 311 N C 1.956 177.538 175.510 0.119 0.000 1.051 311 N CA 1.533 54.619 53.050 0.060 0.000 0.851 311 N CB -0.196 38.332 38.487 0.068 0.000 1.044 311 N HN 0.042 nan 8.380 nan 0.000 0.422 312 V N 0.520 120.562 119.914 0.214 0.000 2.277 312 V HA -0.247 3.872 4.120 -0.001 0.000 0.253 312 V C 1.491 177.672 176.094 0.144 0.000 1.067 312 V CA 1.960 64.408 62.300 0.247 0.000 1.047 312 V CB -1.398 30.640 31.823 0.360 0.000 0.649 312 V HN 0.763 nan 8.190 nan 0.000 0.447 313 G N -1.257 107.607 108.800 0.108 0.000 2.593 313 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.237 313 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.237 313 G C 0.351 175.290 174.900 0.066 0.000 1.312 313 G CA 0.597 45.736 45.100 0.064 0.000 0.896 313 G HN 0.766 nan 8.290 nan 0.000 0.574 314 D N -0.276 120.151 120.400 0.045 0.000 2.378 314 D HA 0.393 5.032 4.640 -0.001 0.000 0.227 314 D C 1.378 177.706 176.300 0.046 0.000 1.012 314 D CA 1.857 55.882 54.000 0.041 0.000 0.905 314 D CB -0.488 40.328 40.800 0.026 0.000 0.895 314 D HN 0.860 nan 8.370 nan 0.000 0.532 315 T N 2.535 117.124 114.554 0.059 0.000 2.928 315 T HA 0.345 4.694 4.350 -0.001 0.000 0.305 315 T C -1.897 172.840 174.700 0.063 0.000 1.035 315 T CA -0.737 61.397 62.100 0.056 0.000 1.145 315 T CB 1.443 70.351 68.868 0.067 0.000 0.963 315 T HN 0.311 nan 8.240 nan 0.000 0.545 316 P HA 0.309 nan 4.420 nan 0.000 0.271 316 P C -0.753 176.575 177.300 0.048 0.000 1.218 316 P CA -0.382 62.742 63.100 0.041 0.000 0.780 316 P CB 0.798 32.512 31.700 0.024 0.000 0.901 317 S N 0.050 115.779 115.700 0.048 0.000 2.615 317 S HA 0.301 4.770 4.470 -0.001 0.000 0.268 317 S C -0.294 174.323 174.600 0.029 0.000 1.146 317 S CA -0.743 57.486 58.200 0.047 0.000 0.818 317 S CB 0.758 64.010 63.200 0.085 0.000 1.111 317 S HN 0.092 nan 8.310 nan 0.000 0.465 318 V N 0.643 120.566 119.914 0.014 0.000 2.982 318 V HA 0.433 4.552 4.120 -0.001 0.000 0.368 318 V C -0.730 175.352 176.094 -0.019 0.000 1.350 318 V CA -0.188 62.112 62.300 -0.000 0.000 1.251 318 V CB -0.552 31.267 31.823 -0.006 0.000 1.284 318 V HN 0.629 nan 8.190 nan 0.000 0.533 319 L N 2.045 123.249 121.223 -0.031 0.000 2.325 319 L HA 0.735 5.074 4.340 -0.001 0.000 0.278 319 L C 0.607 177.438 176.870 -0.064 0.000 1.023 319 L CA 0.361 55.142 54.840 -0.098 0.000 0.811 319 L CB 1.998 43.923 42.059 -0.222 0.000 1.249 319 L HN 0.462 nan 8.230 nan 0.000 0.431 320 T N -1.558 112.953 114.554 -0.071 0.000 2.940 320 T HA 0.527 4.876 4.350 -0.001 0.000 0.288 320 T C 1.155 175.875 174.700 0.034 0.000 1.033 320 T CA -0.190 61.910 62.100 -0.001 0.000 1.033 320 T CB 1.354 70.219 68.868 -0.004 0.000 1.079 320 T HN 0.587 nan 8.240 nan 0.000 0.496 321 K N 0.420 120.893 120.400 0.122 0.000 2.127 321 K HA -0.206 4.114 4.320 -0.001 0.000 0.212 321 K C 2.499 179.159 176.600 0.101 0.000 1.050 321 K CA 3.126 59.521 56.287 0.179 0.000 0.929 321 K CB -2.152 30.404 32.500 0.093 0.000 0.715 321 K HN 1.025 nan 8.250 nan 0.000 0.457 322 E N 1.946 122.162 120.200 0.028 0.000 2.065 322 E HA -0.306 4.043 4.350 -0.001 0.000 0.201 322 E C 2.045 178.616 176.600 -0.048 0.000 1.016 322 E CA 1.769 58.164 56.400 -0.008 0.000 0.818 322 E CB -0.941 28.746 29.700 -0.023 0.000 0.749 322 E HN 0.807 nan 8.360 nan 0.000 0.453 323 D N -1.079 119.252 120.400 -0.114 0.000 2.144 323 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 323 D C 1.884 178.006 176.300 -0.297 0.000 0.984 323 D CA 1.269 55.131 54.000 -0.230 0.000 0.834 323 D CB -0.276 40.332 40.800 -0.320 0.000 0.955 323 D HN 0.665 nan 8.370 nan 0.000 0.465 324 Y N 1.066 121.262 120.300 -0.174 0.000 2.089 324 Y HA -0.265 4.285 4.550 -0.001 0.000 0.282 324 Y C 3.171 178.990 175.900 -0.135 0.000 1.139 324 Y CA 2.107 60.092 58.100 -0.191 0.000 1.123 324 Y CB -0.506 37.889 38.460 -0.108 0.000 0.980 324 Y HN -0.070 nan 8.280 nan 0.000 0.493 325 R N 0.056 120.612 120.500 0.094 0.000 2.185 325 R HA -0.171 4.168 4.340 -0.001 0.000 0.247 325 R C 1.984 178.278 176.300 -0.009 0.000 1.159 325 R CA 2.184 58.309 56.100 0.042 0.000 0.988 325 R CB -2.187 28.130 30.300 0.029 0.000 0.871 325 R HN 0.425 nan 8.270 nan 0.000 0.458 326 T N 0.227 114.746 114.554 -0.059 0.000 2.985 326 T HA 0.157 4.506 4.350 -0.001 0.000 0.266 326 T C 1.901 176.513 174.700 -0.147 0.000 1.076 326 T CA 1.012 63.056 62.100 -0.095 0.000 1.135 326 T CB -0.025 68.773 68.868 -0.117 0.000 0.890 326 T HN 0.338 nan 8.240 nan 0.000 0.480 327 L N 0.385 121.474 121.223 -0.224 0.000 2.168 327 L HA 0.218 4.557 4.340 -0.001 0.000 0.203 327 L C 2.875 179.649 176.870 -0.160 0.000 1.078 327 L CA 0.677 55.290 54.840 -0.379 0.000 0.780 327 L CB -0.572 40.977 42.059 -0.851 0.000 0.939 327 L HN 0.326 nan 8.230 nan 0.000 0.451 328 G N -0.372 108.437 108.800 0.015 0.000 2.475 328 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 328 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 328 G C 1.631 176.580 174.900 0.082 0.000 1.125 328 G CA 0.859 46.050 45.100 0.152 0.000 0.755 328 G HN 0.484 nan 8.290 nan 0.000 0.565 329 A N 0.506 123.340 122.820 0.024 0.000 1.969 329 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 329 A C 2.253 179.848 177.584 0.017 0.000 1.169 329 A CA 1.550 53.599 52.037 0.020 0.000 0.635 329 A CB -0.220 18.780 19.000 -0.001 0.000 0.810 329 A HN 0.319 nan 8.150 nan 0.000 0.445 330 M N 0.567 120.155 119.600 -0.020 0.000 2.659 330 M HA -0.002 4.478 4.480 -0.001 0.000 0.243 330 M C 1.111 177.387 176.300 -0.039 0.000 1.111 330 M CA 1.443 56.722 55.300 -0.035 0.000 1.070 330 M CB -1.370 31.171 32.600 -0.100 0.000 1.525 330 M HN 0.530 nan 8.290 nan 0.000 0.517 331 T N -3.072 111.487 114.554 0.008 0.000 3.174 331 T HA 0.219 4.568 4.350 -0.001 0.000 0.269 331 T C 0.471 175.345 174.700 0.289 0.000 1.017 331 T CA -0.365 61.741 62.100 0.010 0.000 0.899 331 T CB 0.284 69.140 68.868 -0.020 0.000 1.077 331 T HN 0.122 nan 8.240 nan 0.000 0.552 332 E N 1.869 122.193 120.200 0.206 0.000 2.614 332 E HA 0.249 4.598 4.350 -0.001 0.000 0.245 332 E C 1.253 177.987 176.600 0.223 0.000 1.039 332 E CA 1.224 57.729 56.400 0.176 0.000 0.948 332 E CB 0.096 29.866 29.700 0.118 0.000 0.937 332 E HN 0.770 nan 8.360 nan 0.000 0.498 333 G N 3.818 112.727 108.800 0.182 0.000 2.163 333 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.213 333 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.213 333 G C -0.363 174.554 174.900 0.029 0.000 0.991 333 G CA -0.391 44.767 45.100 0.098 0.000 0.653 333 G HN 0.450 nan 8.290 nan 0.000 0.518 334 Y N 1.650 121.971 120.300 0.035 0.000 2.308 334 Y HA 0.647 5.196 4.550 -0.001 0.000 0.329 334 Y C 1.047 176.945 175.900 -0.004 0.000 1.111 334 Y CA -0.014 58.099 58.100 0.021 0.000 1.179 334 Y CB 1.657 40.133 38.460 0.027 0.000 1.201 334 Y HN 0.248 nan 8.280 nan 0.000 0.483 335 S N 1.380 117.113 115.700 0.054 0.000 2.624 335 S HA 0.262 4.731 4.470 -0.001 0.000 0.263 335 S C 1.468 176.084 174.600 0.028 0.000 1.287 335 S CA -0.082 58.135 58.200 0.028 0.000 0.990 335 S CB 0.814 64.016 63.200 0.003 0.000 0.950 335 S HN 0.950 nan 8.310 nan 0.000 0.561 336 G N 0.714 109.510 108.800 -0.007 0.000 2.484 336 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.218 336 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.218 336 G C 1.371 176.241 174.900 -0.050 0.000 1.130 336 G CA 0.589 45.664 45.100 -0.042 0.000 0.784 336 G HN 0.670 nan 8.290 nan 0.000 0.543 337 S N 0.695 116.380 115.700 -0.024 0.000 2.436 337 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 337 S C 1.885 176.486 174.600 0.001 0.000 1.014 337 S CA 0.862 59.049 58.200 -0.022 0.000 0.950 337 S CB -0.066 63.127 63.200 -0.012 0.000 0.784 337 S HN 0.353 nan 8.310 nan 0.000 0.504 338 D N 1.947 122.368 120.400 0.035 0.000 2.084 338 D HA -0.015 4.625 4.640 -0.001 0.000 0.196 338 D C 1.890 178.242 176.300 0.086 0.000 0.985 338 D CA 0.900 54.966 54.000 0.111 0.000 0.826 338 D CB -0.425 40.514 40.800 0.231 0.000 0.978 338 D HN 0.322 nan 8.370 nan 0.000 0.456 339 I N 1.576 122.136 120.570 -0.018 0.000 2.248 339 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 339 I C 2.488 178.506 176.117 -0.166 0.000 1.107 339 I CA 1.077 62.207 61.300 -0.283 0.000 1.373 339 I CB -0.264 37.383 38.000 -0.589 0.000 1.055 339 I HN -0.076 nan 8.210 nan 0.000 0.418 340 A N 0.139 122.900 122.820 -0.097 0.000 2.024 340 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 340 A C 2.356 179.940 177.584 0.002 0.000 1.164 340 A CA 1.770 53.776 52.037 -0.051 0.000 0.643 340 A CB -0.647 18.319 19.000 -0.056 0.000 0.806 340 A HN 0.298 nan 8.150 nan 0.000 0.451 341 V N -1.072 118.856 119.914 0.024 0.000 2.500 341 V HA -0.116 4.004 4.120 -0.001 0.000 0.243 341 V C 2.487 178.630 176.094 0.082 0.000 1.039 341 V CA 1.372 63.700 62.300 0.048 0.000 1.053 341 V CB -0.485 31.370 31.823 0.054 0.000 0.695 341 V HN 0.323 nan 8.190 nan 0.000 0.463 342 V N 0.304 120.293 119.914 0.126 0.000 2.287 342 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 342 V C 2.444 178.675 176.094 0.228 0.000 1.053 342 V CA 2.130 64.547 62.300 0.196 0.000 1.027 342 V CB -0.559 31.438 31.823 0.290 0.000 0.646 342 V HN 0.399 nan 8.190 nan 0.000 0.447 343 V N 0.237 120.320 119.914 0.282 0.000 2.237 343 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 343 V C 2.894 179.056 176.094 0.113 0.000 1.046 343 V CA 2.654 65.149 62.300 0.325 0.000 1.007 343 V CB -1.281 30.750 31.823 0.345 0.000 0.638 343 V HN 0.615 nan 8.190 nan 0.000 0.445 344 K N -0.010 120.434 120.400 0.073 0.000 2.442 344 K HA -0.285 4.034 4.320 -0.001 0.000 0.200 344 K C 1.762 178.356 176.600 -0.010 0.000 1.045 344 K CA 1.897 58.197 56.287 0.022 0.000 0.937 344 K CB -0.840 31.668 32.500 0.014 0.000 0.757 344 K HN 0.744 nan 8.250 nan 0.000 0.474 345 D N -1.251 119.142 120.400 -0.012 0.000 2.394 345 D HA 0.145 4.784 4.640 -0.001 0.000 0.226 345 D C 2.101 178.337 176.300 -0.107 0.000 0.990 345 D CA 0.947 54.923 54.000 -0.040 0.000 0.902 345 D CB 0.198 40.994 40.800 -0.006 0.000 1.038 345 D HN 0.315 nan 8.370 nan 0.000 0.499 346 A N 1.334 124.043 122.820 -0.185 0.000 1.872 346 A HA -0.010 4.310 4.320 -0.001 0.000 0.214 346 A C 2.497 179.864 177.584 -0.361 0.000 1.187 346 A CA 0.650 52.454 52.037 -0.387 0.000 0.614 346 A CB -0.931 17.537 19.000 -0.887 0.000 0.826 346 A HN 0.300 nan 8.150 nan 0.000 0.442 347 L N -1.817 119.231 121.223 -0.292 0.000 2.211 347 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 347 L C 2.535 179.325 176.870 -0.134 0.000 1.092 347 L CA 1.647 56.383 54.840 -0.174 0.000 0.767 347 L CB -0.287 41.730 42.059 -0.070 0.000 0.894 347 L HN 0.397 nan 8.230 nan 0.000 0.437 348 M N -1.757 117.767 119.600 -0.126 0.000 2.502 348 M HA -0.025 4.455 4.480 -0.001 0.000 0.243 348 M C 1.932 178.164 176.300 -0.113 0.000 1.130 348 M CA 0.749 55.987 55.300 -0.103 0.000 1.055 348 M CB 0.042 32.593 32.600 -0.081 0.000 1.457 348 M HN 0.036 nan 8.290 nan 0.000 0.488 349 Q N 0.694 120.411 119.800 -0.138 0.000 2.096 349 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 349 Q C -0.765 175.167 176.000 -0.114 0.000 0.982 349 Q CA 1.870 57.598 55.803 -0.126 0.000 0.850 349 Q CB -1.700 26.947 28.738 -0.151 0.000 0.901 349 Q HN 0.377 nan 8.270 nan 0.000 0.422 350 P HA -0.139 nan 4.420 nan 0.000 0.213 350 P C 1.492 178.731 177.300 -0.102 0.000 1.170 350 P CA 1.211 64.251 63.100 -0.100 0.000 0.893 350 P CB -0.259 31.388 31.700 -0.089 0.000 0.784 351 I N -0.578 119.928 120.570 -0.107 0.000 2.530 351 I HA -0.253 3.917 4.170 -0.001 0.000 0.257 351 I C 2.999 179.032 176.117 -0.139 0.000 1.179 351 I CA 1.671 62.893 61.300 -0.130 0.000 1.440 351 I CB -0.824 37.096 38.000 -0.133 0.000 1.087 351 I HN -0.072 nan 8.210 nan 0.000 0.440 352 R N 1.251 121.684 120.500 -0.111 0.000 2.161 352 R HA 0.014 4.353 4.340 -0.001 0.000 0.213 352 R C 2.451 178.702 176.300 -0.082 0.000 1.055 352 R CA 1.346 57.389 56.100 -0.094 0.000 0.996 352 R CB -1.313 28.940 30.300 -0.077 0.000 0.901 352 R HN 0.468 nan 8.270 nan 0.000 0.456 353 K N 1.308 121.654 120.400 -0.089 0.000 2.097 353 K HA 0.041 4.360 4.320 -0.001 0.000 0.205 353 K C 2.149 178.693 176.600 -0.093 0.000 1.050 353 K CA 1.660 57.893 56.287 -0.090 0.000 0.938 353 K CB -0.809 31.629 32.500 -0.103 0.000 0.718 353 K HN 0.784 nan 8.250 nan 0.000 0.442 354 I N -0.522 119.994 120.570 -0.089 0.000 2.277 354 I HA -0.085 4.085 4.170 -0.001 0.000 0.243 354 I C 2.273 178.439 176.117 0.081 0.000 1.094 354 I CA 1.454 62.743 61.300 -0.019 0.000 1.393 354 I CB -0.636 37.380 38.000 0.025 0.000 1.078 354 I HN 0.366 nan 8.210 nan 0.000 0.417 355 Q N 1.381 121.134 119.800 -0.079 0.000 2.268 355 Q HA -0.186 4.153 4.340 -0.001 0.000 0.210 355 Q C 2.058 178.148 176.000 0.150 0.000 0.988 355 Q CA 2.160 57.930 55.803 -0.056 0.000 0.883 355 Q CB -0.482 28.170 28.738 -0.143 0.000 0.911 355 Q HN 0.838 nan 8.270 nan 0.000 0.430 356 S N -0.959 114.789 115.700 0.081 0.000 2.524 356 S HA 0.381 4.851 4.470 -0.001 0.000 0.215 356 S C 0.704 175.347 174.600 0.073 0.000 0.986 356 S CA -0.196 58.048 58.200 0.073 0.000 0.911 356 S CB 0.478 63.691 63.200 0.022 0.000 0.805 356 S HN 0.280 nan 8.310 nan 0.000 0.501 357 A N 2.254 125.135 122.820 0.103 0.000 2.492 357 A HA 0.485 4.804 4.320 -0.001 0.000 0.254 357 A C 1.214 178.925 177.584 0.213 0.000 1.091 357 A CA 0.221 52.304 52.037 0.076 0.000 0.768 357 A CB 0.062 18.990 19.000 -0.119 0.000 1.028 357 A HN 0.527 nan 8.150 nan 0.000 0.498 358 T N -0.727 113.826 114.554 -0.001 0.000 3.010 358 T HA 0.261 4.611 4.350 -0.001 0.000 0.257 358 T C 0.272 174.776 174.700 -0.326 0.000 1.020 358 T CA 0.310 62.290 62.100 -0.200 0.000 0.938 358 T CB -0.056 68.535 68.868 -0.462 0.000 1.049 358 T HN 0.689 nan 8.240 nan 0.000 0.522 359 H N -0.003 119.241 119.070 0.290 0.000 2.856 359 H HA 0.576 5.131 4.556 -0.001 0.000 0.355 359 H C -1.641 173.892 175.328 0.342 0.000 1.079 359 H CA -1.446 54.774 56.048 0.286 0.000 1.240 359 H CB 1.203 31.038 29.762 0.121 0.000 1.701 359 H HN 0.075 nan 8.280 nan 0.000 0.527 360 F N 0.737 120.774 119.950 0.144 0.000 2.561 360 F HA 0.603 5.130 4.527 -0.001 0.000 0.321 360 F C 0.586 176.426 175.800 0.067 0.000 1.065 360 F CA -0.826 57.227 58.000 0.088 0.000 0.934 360 F CB 1.424 40.467 39.000 0.072 0.000 1.215 360 F HN 0.556 nan 8.300 nan 0.000 0.471 361 K N 0.096 120.607 120.400 0.184 0.000 2.316 361 K HA 0.594 4.913 4.320 -0.001 0.000 0.251 361 K C -1.482 175.181 176.600 0.106 0.000 0.934 361 K CA -0.933 55.422 56.287 0.113 0.000 0.802 361 K CB 1.397 33.930 32.500 0.054 0.000 1.171 361 K HN 0.622 nan 8.250 nan 0.000 0.426 362 D N 1.733 122.182 120.400 0.082 0.000 2.393 362 D HA 0.284 4.924 4.640 -0.001 0.000 0.232 362 D C -0.920 175.407 176.300 0.045 0.000 1.192 362 D CA -0.260 53.780 54.000 0.068 0.000 0.882 362 D CB 0.829 41.663 40.800 0.055 0.000 1.038 362 D HN 0.167 nan 8.370 nan 0.000 0.499 363 V N 3.633 123.572 119.914 0.042 0.000 2.270 363 V HA 0.331 4.450 4.120 -0.001 0.000 0.263 363 V C -0.222 175.887 176.094 0.025 0.000 1.066 363 V CA -0.392 61.924 62.300 0.027 0.000 0.857 363 V CB 0.564 32.399 31.823 0.019 0.000 1.099 363 V HN 0.534 nan 8.190 nan 0.000 0.476 364 S N 3.235 118.948 115.700 0.022 0.000 2.721 364 S HA 0.606 5.075 4.470 -0.001 0.000 0.264 364 S C 0.525 175.134 174.600 0.015 0.000 1.161 364 S CA -0.280 57.932 58.200 0.020 0.000 1.113 364 S CB 1.323 64.537 63.200 0.023 0.000 1.079 364 S HN 0.882 nan 8.310 nan 0.000 0.479 365 T N 1.222 115.784 114.554 0.012 0.000 2.791 365 T HA 0.469 4.819 4.350 -0.001 0.000 0.323 365 T C 1.515 176.221 174.700 0.010 0.000 1.082 365 T CA 0.530 62.636 62.100 0.010 0.000 1.084 365 T CB -0.004 68.868 68.868 0.008 0.000 0.992 365 T HN 0.681 nan 8.240 nan 0.000 0.547 366 E N 0.465 120.670 120.200 0.008 0.000 2.058 366 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 366 E C 2.290 178.894 176.600 0.007 0.000 0.997 366 E CA 2.329 58.734 56.400 0.008 0.000 0.801 366 E CB -1.953 27.751 29.700 0.006 0.000 0.746 366 E HN 0.973 nan 8.360 nan 0.000 0.450 367 D N 1.588 121.992 120.400 0.007 0.000 2.149 367 D HA -0.122 4.518 4.640 -0.001 0.000 0.194 367 D C 1.176 177.481 176.300 0.008 0.000 1.001 367 D CA 1.221 55.225 54.000 0.007 0.000 0.849 367 D CB -0.925 39.879 40.800 0.006 0.000 0.939 367 D HN 0.624 nan 8.370 nan 0.000 0.449 368 D N -1.174 119.231 120.400 0.009 0.000 2.406 368 D HA 0.434 5.073 4.640 -0.001 0.000 0.234 368 D C 1.184 177.490 176.300 0.010 0.000 1.196 368 D CA 1.160 55.166 54.000 0.010 0.000 0.881 368 D CB 0.683 41.490 40.800 0.012 0.000 1.205 368 D HN 0.503 nan 8.370 nan 0.000 0.453 369 E N -0.787 119.420 120.200 0.011 0.000 2.693 369 E HA 0.498 4.847 4.350 -0.001 0.000 0.214 369 E C 0.395 177.002 176.600 0.012 0.000 0.990 369 E CA 0.279 56.685 56.400 0.010 0.000 1.047 369 E CB 0.345 30.051 29.700 0.009 0.000 1.039 369 E HN 0.719 nan 8.360 nan 0.000 0.475 370 T N -1.223 113.340 114.554 0.014 0.000 3.087 370 T HA 0.673 5.022 4.350 -0.001 0.000 0.351 370 T C 0.226 174.938 174.700 0.020 0.000 1.520 370 T CA -0.036 62.073 62.100 0.016 0.000 1.111 370 T CB 0.696 69.575 68.868 0.017 0.000 1.353 370 T HN 0.893 nan 8.240 nan 0.000 0.481 371 R N 0.335 120.848 120.500 0.022 0.000 2.738 371 R HA 0.827 5.167 4.340 -0.001 0.000 0.268 371 R C 0.276 176.598 176.300 0.036 0.000 1.062 371 R CA 0.420 56.536 56.100 0.028 0.000 1.158 371 R CB -0.898 29.419 30.300 0.028 0.000 1.046 371 R HN 1.955 nan 8.270 nan 0.000 0.493 372 K N 0.445 120.872 120.400 0.044 0.000 2.668 372 K HA 0.720 5.039 4.320 -0.001 0.000 0.246 372 K C -0.479 176.169 176.600 0.080 0.000 0.976 372 K CA 0.135 56.455 56.287 0.055 0.000 0.902 372 K CB 0.451 32.977 32.500 0.042 0.000 1.172 372 K HN 1.915 nan 8.250 nan 0.000 0.452 373 L N 1.145 122.435 121.223 0.112 0.000 2.257 373 L HA 0.930 5.270 4.340 -0.001 0.000 0.290 373 L C 0.468 177.496 176.870 0.264 0.000 1.044 373 L CA -0.405 54.548 54.840 0.188 0.000 0.810 373 L CB 0.533 42.699 42.059 0.179 0.000 1.193 373 L HN 0.833 nan 8.230 nan 0.000 0.425 374 T N 3.671 118.352 114.554 0.210 0.000 2.916 374 T HA 0.778 5.127 4.350 -0.001 0.000 0.292 374 T C -2.767 171.791 174.700 -0.237 0.000 1.064 374 T CA -1.351 60.783 62.100 0.057 0.000 1.011 374 T CB 2.266 71.130 68.868 -0.006 0.000 1.152 374 T HN 0.707 nan 8.240 nan 0.000 0.510 375 P HA 0.385 nan 4.420 nan 0.000 0.271 375 P C -1.098 175.981 177.300 -0.369 0.000 1.233 375 P CA -0.112 62.492 63.100 -0.826 0.000 0.789 375 P CB 0.363 31.713 31.700 -0.583 0.000 0.951 376 S N -1.285 114.247 115.700 -0.280 0.000 2.862 376 S HA 0.480 4.949 4.470 -0.001 0.000 0.148 376 S C 1.074 175.672 174.600 -0.005 0.000 0.829 376 S CA 0.196 58.341 58.200 -0.092 0.000 0.991 376 S CB -0.817 62.364 63.200 -0.031 0.000 1.607 376 S HN 0.488 nan 8.310 nan 0.000 0.474 377 S N 2.650 118.339 115.700 -0.018 0.000 2.492 377 S HA 0.151 4.621 4.470 -0.001 0.000 0.234 377 S C 0.911 175.584 174.600 0.123 0.000 1.050 377 S CA 2.754 60.985 58.200 0.051 0.000 1.203 377 S CB -2.056 61.152 63.200 0.013 0.000 1.161 377 S HN 1.052 nan 8.310 nan 0.000 0.417 378 P HA 0.300 nan 4.420 nan 0.000 0.211 378 P C 1.031 178.340 177.300 0.015 0.000 1.179 378 P CA 2.685 65.808 63.100 0.038 0.000 0.910 378 P CB -1.018 30.689 31.700 0.013 0.000 0.785 379 G N -1.726 107.079 108.800 0.008 0.000 2.636 379 G HA2 0.215 4.174 3.960 -0.001 0.000 0.261 379 G HA3 0.215 4.174 3.960 -0.001 0.000 0.261 379 G C -0.125 174.762 174.900 -0.021 0.000 1.018 379 G CA 0.481 45.578 45.100 -0.004 0.000 1.308 379 G HN 0.898 nan 8.290 nan 0.000 0.514 380 D N 0.646 121.038 120.400 -0.013 0.000 2.801 380 D HA 0.642 5.281 4.640 -0.001 0.000 0.232 380 D C 0.888 177.180 176.300 -0.013 0.000 1.128 380 D CA 1.557 55.548 54.000 -0.014 0.000 1.003 380 D CB -1.130 39.664 40.800 -0.010 0.000 1.110 380 D HN 2.363 nan 8.370 nan 0.000 0.477 381 D N -1.454 118.935 120.400 -0.018 0.000 4.280 381 D HA 0.495 5.134 4.640 -0.001 0.000 0.225 381 D C 1.097 177.396 176.300 -0.002 0.000 1.273 381 D CA 0.899 54.892 54.000 -0.012 0.000 0.948 381 D CB -1.499 39.295 40.800 -0.009 0.000 0.545 381 D HN 1.882 nan 8.370 nan 0.000 0.247 382 G N -1.437 107.364 108.800 0.003 0.000 2.321 382 G HA2 0.580 4.539 3.960 -0.001 0.000 0.174 382 G HA3 0.580 4.539 3.960 -0.001 0.000 0.174 382 G C 0.307 175.229 174.900 0.036 0.000 1.008 382 G CA 1.263 46.374 45.100 0.018 0.000 0.739 382 G HN 2.374 nan 8.290 nan 0.000 0.502 383 A N -0.576 122.262 122.820 0.030 0.000 2.343 383 A HA 1.022 5.341 4.320 -0.001 0.000 0.308 383 A C -0.147 177.469 177.584 0.054 0.000 1.092 383 A CA 0.212 52.292 52.037 0.071 0.000 0.751 383 A CB 1.140 20.186 19.000 0.078 0.000 1.203 383 A HN 1.936 nan 8.150 nan 0.000 0.452 384 I N 0.572 121.211 120.570 0.116 0.000 2.465 384 I HA 0.891 5.060 4.170 -0.001 0.000 0.291 384 I C 0.391 176.639 176.117 0.217 0.000 1.014 384 I CA -0.390 60.972 61.300 0.103 0.000 1.093 384 I CB 0.262 38.300 38.000 0.063 0.000 1.267 384 I HN 1.412 nan 8.210 nan 0.000 0.431 385 E N 3.122 123.511 120.200 0.316 0.000 2.641 385 E HA 0.621 4.970 4.350 -0.001 0.000 0.272 385 E C 0.062 176.742 176.600 0.134 0.000 0.990 385 E CA 1.016 57.647 56.400 0.385 0.000 0.971 385 E CB 0.100 29.975 29.700 0.293 0.000 0.967 385 E HN 2.866 nan 8.360 nan 0.000 0.464 386 M N 0.009 119.636 119.600 0.047 0.000 2.399 386 M HA 0.636 5.115 4.480 -0.001 0.000 0.235 386 M C 0.050 176.219 176.300 -0.219 0.000 0.924 386 M CA -0.074 55.157 55.300 -0.115 0.000 0.801 386 M CB -0.024 32.467 32.600 -0.182 0.000 2.180 386 M HN 2.126 nan 8.290 nan 0.000 0.500 387 S N 1.892 117.465 115.700 -0.212 0.000 2.626 387 S HA 0.728 5.197 4.470 -0.001 0.000 0.257 387 S C 0.958 175.348 174.600 -0.350 0.000 1.288 387 S CA 0.335 58.400 58.200 -0.225 0.000 0.980 387 S CB 0.122 63.128 63.200 -0.325 0.000 0.975 387 S HN 2.210 nan 8.310 nan 0.000 0.577 388 W N -0.891 120.306 121.300 -0.172 0.000 2.863 388 W HA 0.150 4.809 4.660 -0.001 0.000 0.258 388 W C 1.384 177.834 176.519 -0.116 0.000 1.298 388 W CA 0.959 58.196 57.345 -0.179 0.000 1.451 388 W CB -1.389 28.077 29.460 0.010 0.000 1.107 388 W HN 0.713 nan 8.180 nan 0.000 0.641 389 T N 2.385 116.285 114.554 -1.089 0.000 2.869 389 T HA -0.234 4.116 4.350 -0.001 0.000 0.270 389 T C 0.978 175.460 174.700 -0.364 0.000 1.082 389 T CA 1.880 63.429 62.100 -0.918 0.000 1.123 389 T CB -0.679 67.639 68.868 -0.916 0.000 0.856 389 T HN 0.270 nan 8.240 nan 0.000 0.499 390 D N -0.118 120.106 120.400 -0.293 0.000 3.018 390 D HA 0.469 5.108 4.640 -0.001 0.000 0.331 390 D C -0.387 175.831 176.300 -0.137 0.000 1.334 390 D CA -0.359 53.531 54.000 -0.183 0.000 0.900 390 D CB -0.478 40.212 40.800 -0.183 0.000 1.059 390 D HN 0.453 nan 8.370 nan 0.000 0.498 391 I N -0.296 120.228 120.570 -0.078 0.000 2.529 391 I HA 0.294 4.463 4.170 -0.001 0.000 0.284 391 I C 0.280 176.402 176.117 0.008 0.000 1.088 391 I CA -1.196 60.077 61.300 -0.045 0.000 1.062 391 I CB 1.278 39.245 38.000 -0.055 0.000 1.218 391 I HN -0.044 nan 8.210 nan 0.000 0.442 392 E N 3.537 123.738 120.200 0.002 0.000 2.604 392 E HA 0.121 4.470 4.350 -0.001 0.000 0.267 392 E C 1.651 178.271 176.600 0.034 0.000 0.970 392 E CA 0.711 57.120 56.400 0.016 0.000 0.956 392 E CB 1.202 30.908 29.700 0.010 0.000 0.939 392 E HN 1.073 nan 8.360 nan 0.000 0.465 393 A N 3.967 126.809 122.820 0.037 0.000 1.873 393 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 393 A C 2.037 179.643 177.584 0.037 0.000 1.193 393 A CA 2.403 54.466 52.037 0.043 0.000 0.629 393 A CB -1.221 17.801 19.000 0.036 0.000 0.826 393 A HN 0.875 nan 8.150 nan 0.000 0.447 394 D N -0.599 119.818 120.400 0.028 0.000 2.407 394 D HA 0.071 4.710 4.640 -0.001 0.000 0.234 394 D C 1.380 177.698 176.300 0.030 0.000 1.029 394 D CA 1.172 55.187 54.000 0.026 0.000 0.937 394 D CB -0.481 40.330 40.800 0.019 0.000 0.882 394 D HN 0.794 nan 8.370 nan 0.000 0.531 395 E N -1.986 118.237 120.200 0.037 0.000 2.572 395 E HA 0.326 4.675 4.350 -0.001 0.000 0.220 395 E C 1.109 177.748 176.600 0.065 0.000 0.945 395 E CA -0.030 56.397 56.400 0.044 0.000 1.070 395 E CB 1.212 30.934 29.700 0.037 0.000 1.090 395 E HN 0.582 nan 8.360 nan 0.000 0.506 396 L N 1.950 123.216 121.223 0.071 0.000 2.369 396 L HA 0.613 4.952 4.340 -0.001 0.000 0.279 396 L C 0.457 177.372 176.870 0.075 0.000 1.108 396 L CA 0.036 54.933 54.840 0.096 0.000 0.852 396 L CB -1.062 41.055 42.059 0.095 0.000 1.169 396 L HN 0.079 nan 8.230 nan 0.000 0.452 397 K N 3.397 123.849 120.400 0.086 0.000 2.299 397 K HA 0.496 4.816 4.320 -0.001 0.000 0.268 397 K C 0.239 176.863 176.600 0.039 0.000 1.075 397 K CA -0.211 56.109 56.287 0.055 0.000 0.936 397 K CB 0.417 32.949 32.500 0.053 0.000 1.228 397 K HN 1.043 nan 8.250 nan 0.000 0.454 398 E N 4.528 124.741 120.200 0.022 0.000 2.465 398 E HA 0.029 4.379 4.350 -0.001 0.000 0.260 398 E C -1.646 174.947 176.600 -0.012 0.000 0.980 398 E CA -1.156 55.244 56.400 0.000 0.000 0.927 398 E CB 0.573 30.270 29.700 -0.006 0.000 0.934 398 E HN 0.523 nan 8.360 nan 0.000 0.459 399 P HA 0.122 nan 4.420 nan 0.000 0.274 399 P C -0.981 176.298 177.300 -0.034 0.000 1.237 399 P CA -0.305 62.771 63.100 -0.039 0.000 0.793 399 P CB 0.601 32.262 31.700 -0.064 0.000 0.977 400 D N 0.316 120.698 120.400 -0.030 0.000 2.372 400 D HA 0.190 4.829 4.640 -0.001 0.000 0.243 400 D C 0.060 176.342 176.300 -0.030 0.000 1.121 400 D CA 0.054 54.041 54.000 -0.023 0.000 0.898 400 D CB 0.141 40.931 40.800 -0.018 0.000 1.202 400 D HN 0.230 nan 8.370 nan 0.000 0.428 401 L N 2.344 123.556 121.223 -0.019 0.000 2.334 401 L HA 0.178 4.517 4.340 -0.001 0.000 0.286 401 L C 0.056 176.930 176.870 0.007 0.000 1.108 401 L CA -0.261 54.568 54.840 -0.020 0.000 0.875 401 L CB -0.160 41.902 42.059 0.006 0.000 1.246 401 L HN 0.368 nan 8.230 nan 0.000 0.439 402 T N 0.979 115.526 114.554 -0.012 0.000 2.897 402 T HA 0.162 4.511 4.350 -0.001 0.000 0.294 402 T C 1.701 176.431 174.700 0.051 0.000 1.004 402 T CA -0.213 61.887 62.100 -0.000 0.000 1.106 402 T CB 1.605 70.460 68.868 -0.021 0.000 0.949 402 T HN 0.402 nan 8.240 nan 0.000 0.520 403 I N 0.356 120.942 120.570 0.027 0.000 3.010 403 I HA 0.090 4.259 4.170 -0.001 0.000 0.271 403 I C 2.480 178.631 176.117 0.057 0.000 1.293 403 I CA 1.815 63.135 61.300 0.034 0.000 1.452 403 I CB -2.408 35.520 38.000 -0.120 0.000 1.082 403 I HN 0.921 nan 8.210 nan 0.000 0.484 404 K N -0.167 120.247 120.400 0.023 0.000 2.228 404 K HA -0.127 4.192 4.320 -0.001 0.000 0.202 404 K C 1.817 178.417 176.600 -0.000 0.000 1.051 404 K CA 1.175 57.462 56.287 0.001 0.000 0.960 404 K CB -0.913 31.576 32.500 -0.019 0.000 0.743 404 K HN 0.786 nan 8.250 nan 0.000 0.458 405 D N -0.097 120.292 120.400 -0.019 0.000 2.084 405 D HA -0.094 4.546 4.640 -0.001 0.000 0.194 405 D C 1.787 178.000 176.300 -0.145 0.000 0.990 405 D CA 1.457 55.379 54.000 -0.131 0.000 0.826 405 D CB -0.194 40.447 40.800 -0.266 0.000 0.971 405 D HN 0.458 nan 8.370 nan 0.000 0.453 406 F N 1.263 121.160 119.950 -0.088 0.000 2.102 406 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 406 F C 2.617 178.368 175.800 -0.080 0.000 1.105 406 F CA 0.515 58.465 58.000 -0.084 0.000 1.239 406 F CB -0.848 38.042 39.000 -0.184 0.000 0.991 406 F HN -0.107 nan 8.300 nan 0.000 0.474 407 L N 0.486 121.772 121.223 0.105 0.000 2.021 407 L HA -0.352 3.988 4.340 -0.001 0.000 0.215 407 L C 2.854 179.738 176.870 0.024 0.000 1.074 407 L CA 2.222 57.079 54.840 0.028 0.000 0.760 407 L CB -1.265 40.793 42.059 -0.001 0.000 0.889 407 L HN 0.267 nan 8.230 nan 0.000 0.433 408 K N -0.077 120.329 120.400 0.009 0.000 2.057 408 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 408 K C 2.183 178.792 176.600 0.015 0.000 1.049 408 K CA 1.528 57.816 56.287 0.001 0.000 0.931 408 K CB -1.260 31.227 32.500 -0.022 0.000 0.714 408 K HN 0.468 nan 8.250 nan 0.000 0.440 409 A N 0.912 123.742 122.820 0.017 0.000 1.898 409 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 409 A C 2.428 180.064 177.584 0.087 0.000 1.181 409 A CA 1.451 53.513 52.037 0.041 0.000 0.620 409 A CB -0.308 18.711 19.000 0.032 0.000 0.819 409 A HN 0.492 nan 8.150 nan 0.000 0.442 410 I N -0.478 120.149 120.570 0.095 0.000 2.163 410 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 410 I C 2.549 178.738 176.117 0.120 0.000 1.085 410 I CA 1.789 63.148 61.300 0.098 0.000 1.347 410 I CB -0.385 37.627 38.000 0.021 0.000 1.044 410 I HN 0.335 nan 8.210 nan 0.000 0.408 411 K N 0.747 121.195 120.400 0.081 0.000 2.032 411 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 411 K C 2.465 179.113 176.600 0.079 0.000 1.048 411 K CA 1.907 58.239 56.287 0.076 0.000 0.927 411 K CB -0.446 32.081 32.500 0.047 0.000 0.712 411 K HN 0.413 nan 8.250 nan 0.000 0.441 412 S N 0.650 116.389 115.700 0.066 0.000 2.387 412 S HA -0.102 4.367 4.470 -0.001 0.000 0.230 412 S C 1.108 175.753 174.600 0.076 0.000 1.035 412 S CA 1.654 59.889 58.200 0.057 0.000 1.014 412 S CB -0.147 63.077 63.200 0.041 0.000 0.836 412 S HN 0.201 nan 8.310 nan 0.000 0.466 413 T N 1.478 116.101 114.554 0.115 0.000 2.815 413 T HA 0.654 5.003 4.350 -0.001 0.000 0.289 413 T C 0.107 174.942 174.700 0.226 0.000 1.000 413 T CA -0.288 61.898 62.100 0.142 0.000 0.958 413 T CB 1.468 70.427 68.868 0.152 0.000 0.944 413 T HN 0.662 nan 8.240 nan 0.000 0.442 414 R N 3.330 123.916 120.500 0.143 0.000 2.608 414 R HA 0.851 5.190 4.340 -0.001 0.000 0.255 414 R C -2.685 173.533 176.300 -0.137 0.000 1.086 414 R CA -1.909 54.254 56.100 0.106 0.000 1.125 414 R CB -1.372 28.956 30.300 0.047 0.000 1.193 414 R HN 0.481 nan 8.270 nan 0.000 0.553 415 P HA 0.061 nan 4.420 nan 0.000 0.272 415 P C 0.128 177.263 177.300 -0.275 0.000 1.239 415 P CA 0.370 63.054 63.100 -0.692 0.000 0.807 415 P CB 0.518 31.864 31.700 -0.590 0.000 0.951 416 T N -2.024 112.407 114.554 -0.204 0.000 2.999 416 T HA 0.132 4.482 4.350 -0.001 0.000 0.247 416 T C 0.482 175.152 174.700 -0.051 0.000 1.012 416 T CA 0.102 62.149 62.100 -0.088 0.000 1.048 416 T CB 0.079 68.915 68.868 -0.052 0.000 1.020 416 T HN 0.334 nan 8.240 nan 0.000 0.478 417 V N 2.907 122.789 119.914 -0.053 0.000 2.532 417 V HA 0.716 4.835 4.120 -0.001 0.000 0.295 417 V C -0.639 175.446 176.094 -0.015 0.000 1.041 417 V CA -1.471 60.825 62.300 -0.006 0.000 0.926 417 V CB 1.340 33.179 31.823 0.027 0.000 0.992 417 V HN 0.388 nan 8.190 nan 0.000 0.457 418 N N 2.356 121.060 118.700 0.006 0.000 2.472 418 N HA 0.430 5.169 4.740 -0.001 0.000 0.289 418 N C 0.923 176.439 175.510 0.010 0.000 1.156 418 N CA -0.037 53.013 53.050 -0.000 0.000 0.940 418 N CB 1.516 40.002 38.487 -0.001 0.000 1.200 418 N HN 0.820 nan 8.380 nan 0.000 0.511 419 E N 0.834 121.036 120.200 0.005 0.000 2.114 419 E HA -0.283 4.067 4.350 -0.001 0.000 0.199 419 E C 1.068 177.663 176.600 -0.007 0.000 1.008 419 E CA 2.182 58.586 56.400 0.007 0.000 0.810 419 E CB -1.097 28.605 29.700 0.003 0.000 0.739 419 E HN 0.771 nan 8.360 nan 0.000 0.456 420 D N 0.722 121.110 120.400 -0.019 0.000 2.126 420 D HA -0.168 4.471 4.640 -0.001 0.000 0.190 420 D C 1.613 177.868 176.300 -0.075 0.000 1.001 420 D CA 1.958 55.928 54.000 -0.050 0.000 0.841 420 D CB -0.489 40.286 40.800 -0.042 0.000 0.949 420 D HN 0.543 nan 8.370 nan 0.000 0.446 421 D N -0.491 119.899 120.400 -0.017 0.000 2.317 421 D HA -0.042 4.597 4.640 -0.001 0.000 0.211 421 D C 1.750 178.087 176.300 0.061 0.000 0.966 421 D CA 0.000 54.017 54.000 0.027 0.000 0.876 421 D CB 0.057 40.944 40.800 0.145 0.000 0.927 421 D HN 0.041 nan 8.370 nan 0.000 0.519 422 L N -0.006 121.248 121.223 0.051 0.000 2.492 422 L HA 0.152 4.491 4.340 -0.001 0.000 0.223 422 L C 1.295 178.192 176.870 0.046 0.000 1.132 422 L CA 1.018 55.910 54.840 0.086 0.000 0.850 422 L CB 0.015 42.123 42.059 0.082 0.000 0.966 422 L HN 0.051 nan 8.230 nan 0.000 0.454 423 L N -0.667 120.545 121.223 -0.018 0.000 2.202 423 L HA -0.006 4.333 4.340 -0.001 0.000 0.205 423 L C 2.843 179.657 176.870 -0.093 0.000 1.083 423 L CA 1.022 55.834 54.840 -0.047 0.000 0.790 423 L CB -0.919 41.098 42.059 -0.070 0.000 0.942 423 L HN 0.162 nan 8.230 nan 0.000 0.452 424 K N -0.281 120.003 120.400 -0.192 0.000 2.209 424 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 424 K C 1.942 178.463 176.600 -0.131 0.000 1.048 424 K CA 1.138 57.197 56.287 -0.380 0.000 0.940 424 K CB -0.589 31.331 32.500 -0.967 0.000 0.729 424 K HN 0.315 nan 8.250 nan 0.000 0.451 425 Q N -0.751 119.079 119.800 0.050 0.000 2.123 425 Q HA -0.088 4.251 4.340 -0.001 0.000 0.199 425 Q C 2.524 178.547 176.000 0.038 0.000 0.966 425 Q CA 1.848 57.757 55.803 0.177 0.000 0.845 425 Q CB -0.216 28.639 28.738 0.195 0.000 0.907 425 Q HN 0.860 nan 8.270 nan 0.000 0.439 426 E N 0.977 121.166 120.200 -0.018 0.000 2.150 426 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 426 E C 1.987 178.580 176.600 -0.011 0.000 0.985 426 E CA 1.681 58.058 56.400 -0.039 0.000 0.814 426 E CB -0.955 28.737 29.700 -0.013 0.000 0.752 426 E HN 0.585 nan 8.360 nan 0.000 0.466 427 Q N -0.682 119.118 119.800 0.000 0.000 2.020 427 Q HA 0.122 4.461 4.340 -0.001 0.000 0.198 427 Q C 2.189 178.207 176.000 0.030 0.000 0.974 427 Q CA 1.488 57.288 55.803 -0.004 0.000 0.829 427 Q CB -0.986 27.735 28.738 -0.028 0.000 0.894 427 Q HN 0.817 nan 8.270 nan 0.000 0.433 428 F N 2.016 121.941 119.950 -0.040 0.000 2.287 428 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 428 F C 2.006 177.778 175.800 -0.047 0.000 1.069 428 F CA 2.198 60.176 58.000 -0.036 0.000 1.372 428 F CB -0.071 38.937 39.000 0.013 0.000 1.056 428 F HN 0.269 nan 8.300 nan 0.000 0.523 429 T N -0.144 114.401 114.554 -0.014 0.000 2.978 429 T HA -0.020 4.329 4.350 -0.001 0.000 0.262 429 T C 2.320 176.986 174.700 -0.057 0.000 1.063 429 T CA 1.286 63.388 62.100 0.004 0.000 1.140 429 T CB -0.374 68.524 68.868 0.050 0.000 0.886 429 T HN 0.364 nan 8.240 nan 0.000 0.470 430 R N 1.926 122.371 120.500 -0.091 0.000 2.189 430 R HA -0.025 4.314 4.340 -0.001 0.000 0.223 430 R C 0.670 176.819 176.300 -0.253 0.000 1.092 430 R CA 1.415 57.443 56.100 -0.119 0.000 0.989 430 R CB -0.680 29.568 30.300 -0.086 0.000 0.876 430 R HN 0.400 nan 8.270 nan 0.000 0.457 431 D N -0.019 120.180 120.400 -0.336 0.000 2.963 431 D HA 0.181 4.820 4.640 -0.001 0.000 0.361 431 D C -0.024 175.913 176.300 -0.604 0.000 1.317 431 D CA -0.766 52.961 54.000 -0.455 0.000 0.832 431 D CB -0.777 39.851 40.800 -0.287 0.000 1.135 431 D HN 0.440 nan 8.370 nan 0.000 0.476 432 F N 0.000 119.678 119.950 -0.453 0.000 2.286 432 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 432 F CA 0.000 57.660 58.000 -0.567 0.000 1.383 432 F CB 0.000 38.860 39.000 -0.233 0.000 1.145 432 F HN 0.000 nan 8.300 nan 0.000 0.574