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 3eqp_1_B DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDGS FGVVRRGEWD APSGKTVSVA VKCLXXXXXX DATA SEQUENCE QPEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQNDDHYVM QEHRKVPFAW CAPESLKTRT FSHASDTWMF DATA SEQUENCE GVTLWEMFTY GQEPWIGLNG SQILHKIDKE GERLPRPEDC PQDIYNVMVQ DATA SEQUENCE CWAHKPEDRP TFVALRDFLL EAQPTD 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.974 176.870 0.173 0.000 1.165 117 L CA 0.000 54.912 54.840 0.120 0.000 0.813 117 L CB 0.000 42.131 42.059 0.120 0.000 0.961 118 T N -0.411 114.245 114.554 0.170 0.000 2.792 118 T HA 0.604 4.963 4.350 0.015 0.000 0.280 118 T C -0.311 174.473 174.700 0.140 0.000 0.990 118 T CA -0.331 61.876 62.100 0.178 0.000 0.960 118 T CB 1.515 70.531 68.868 0.246 0.000 0.939 118 T HN 0.098 nan 8.240 nan 0.000 0.439 119 C N 3.138 122.504 119.300 0.110 0.000 2.391 119 C HA 0.583 5.052 4.460 0.015 0.000 0.339 119 C C 0.199 175.209 174.990 0.034 0.000 1.205 119 C CA -0.986 58.096 59.018 0.107 0.000 1.937 119 C CB 0.468 28.348 27.740 0.234 0.000 2.341 119 C HN 0.752 nan 8.230 nan 0.000 0.516 120 L N 3.398 124.652 121.223 0.051 0.000 2.325 120 L HA 0.434 4.783 4.340 0.015 0.000 0.284 120 L C -0.197 176.710 176.870 0.061 0.000 1.089 120 L CA 0.553 55.414 54.840 0.035 0.000 0.836 120 L CB -0.211 41.869 42.059 0.036 0.000 1.184 120 L HN 0.488 nan 8.230 nan 0.000 0.444 121 I N 3.662 124.248 120.570 0.026 0.000 2.359 121 I HA 0.397 4.576 4.170 0.015 0.000 0.294 121 I C 0.921 177.076 176.117 0.062 0.000 0.987 121 I CA -0.386 60.950 61.300 0.061 0.000 1.225 121 I CB 1.493 39.439 38.000 -0.089 0.000 1.366 121 I HN 0.647 nan 8.210 nan 0.000 0.466 122 G N 3.611 112.470 108.800 0.099 0.000 2.372 122 G HA2 0.180 4.149 3.960 0.015 0.000 0.283 122 G HA3 0.180 4.149 3.960 0.015 0.000 0.283 122 G C 0.804 175.748 174.900 0.075 0.000 1.177 122 G CA -0.404 44.739 45.100 0.073 0.000 0.842 122 G HN 0.883 nan 8.290 nan 0.000 0.503 123 E N 1.356 121.586 120.200 0.050 0.000 2.409 123 E HA -0.112 4.247 4.350 0.015 0.000 0.198 123 E C 1.259 177.893 176.600 0.057 0.000 1.024 123 E CA 0.712 57.140 56.400 0.046 0.000 0.861 123 E CB 0.032 29.747 29.700 0.027 0.000 0.788 123 E HN 0.547 nan 8.360 nan 0.000 0.521 124 K N 0.373 120.808 120.400 0.059 0.000 2.459 124 K HA -0.008 4.321 4.320 0.015 0.000 0.193 124 K C 0.681 177.327 176.600 0.076 0.000 1.030 124 K CA 0.572 56.892 56.287 0.056 0.000 1.026 124 K CB 0.295 32.820 32.500 0.041 0.000 0.809 124 K HN 0.142 nan 8.250 nan 0.000 0.504 125 D N 0.631 121.101 120.400 0.117 0.000 2.339 125 D HA 0.012 4.661 4.640 0.015 0.000 0.217 125 D C -0.380 176.070 176.300 0.251 0.000 1.050 125 D CA 0.341 54.447 54.000 0.176 0.000 0.856 125 D CB 0.388 41.344 40.800 0.261 0.000 0.922 125 D HN 0.006 nan 8.370 nan 0.000 0.518 126 L N 1.111 122.437 121.223 0.172 0.000 2.415 126 L HA 0.310 4.659 4.340 0.015 0.000 0.268 126 L C -0.690 176.239 176.870 0.098 0.000 0.984 126 L CA -0.500 54.434 54.840 0.158 0.000 0.853 126 L CB 1.253 43.370 42.059 0.098 0.000 1.215 126 L HN -0.345 nan 8.230 nan 0.000 0.419 127 R N 5.116 125.674 120.500 0.096 0.000 2.265 127 R HA 0.544 4.893 4.340 0.015 0.000 0.314 127 R C -0.960 175.377 176.300 0.062 0.000 1.053 127 R CA -0.483 55.657 56.100 0.067 0.000 0.931 127 R CB 0.815 31.150 30.300 0.058 0.000 1.024 127 R HN 0.567 nan 8.270 nan 0.000 0.457 128 L N 5.216 126.467 121.223 0.048 0.000 2.276 128 L HA 0.323 4.672 4.340 0.015 0.000 0.286 128 L C 0.241 177.134 176.870 0.039 0.000 1.061 128 L CA -0.221 54.645 54.840 0.043 0.000 0.807 128 L CB 0.608 42.687 42.059 0.035 0.000 1.177 128 L HN 0.474 nan 8.230 nan 0.000 0.429 129 L N 1.808 123.056 121.223 0.041 0.000 2.790 129 L HA 0.402 4.751 4.340 0.015 0.000 0.219 129 L C 0.649 177.540 176.870 0.035 0.000 2.006 129 L CA -0.834 54.028 54.840 0.037 0.000 2.500 129 L CB 0.176 42.258 42.059 0.039 0.000 2.732 129 L HN 0.586 nan 8.230 nan 0.000 0.605 130 E N 1.644 121.864 120.200 0.034 0.000 2.392 130 E HA 0.023 4.382 4.350 0.015 0.000 0.256 130 E C -0.882 175.742 176.600 0.039 0.000 1.145 130 E CA -0.387 56.033 56.400 0.034 0.000 0.929 130 E CB 0.807 30.526 29.700 0.032 0.000 0.998 130 E HN 0.310 nan 8.360 nan 0.000 0.442 131 K N 1.642 122.066 120.400 0.040 0.000 2.234 131 K HA 0.177 4.506 4.320 0.015 0.000 0.282 131 K C 0.716 177.349 176.600 0.055 0.000 1.039 131 K CA -0.383 55.933 56.287 0.049 0.000 0.928 131 K CB 0.680 33.207 32.500 0.045 0.000 1.039 131 K HN 0.572 nan 8.250 nan 0.000 0.470 132 L N 2.337 123.600 121.223 0.067 0.000 2.200 132 L HA 0.274 4.623 4.340 0.015 0.000 0.200 132 L C 1.106 178.037 176.870 0.100 0.000 1.072 132 L CA 0.589 55.470 54.840 0.068 0.000 0.787 132 L CB 0.253 42.340 42.059 0.047 0.000 0.957 132 L HN 0.885 nan 8.230 nan 0.000 0.459 133 G N -1.780 107.115 108.800 0.158 0.000 2.506 133 G HA2 0.414 4.383 3.960 0.015 0.000 0.292 133 G HA3 0.414 4.383 3.960 0.015 0.000 0.292 133 G C -2.267 172.777 174.900 0.241 0.000 1.425 133 G CA -0.289 44.949 45.100 0.229 0.000 0.788 133 G HN -0.181 nan 8.290 nan 0.000 0.490 134 D N -1.057 119.401 120.400 0.096 0.000 2.613 134 D HA 0.634 5.283 4.640 0.015 0.000 0.230 134 D C 0.302 176.376 176.300 -0.378 0.000 1.365 134 D CA 0.873 54.785 54.000 -0.147 0.000 0.976 134 D CB 1.366 42.128 40.800 -0.063 0.000 1.415 134 D HN 0.923 nan 8.370 nan 0.000 0.589 135 G N 0.364 108.655 108.800 -0.848 0.000 2.604 135 G HA2 0.278 4.247 3.960 0.015 0.000 0.242 135 G HA3 0.278 4.247 3.960 0.015 0.000 0.242 135 G C 0.865 175.356 174.900 -0.682 0.000 1.208 135 G CA 0.099 44.771 45.100 -0.714 0.000 0.912 135 G HN 0.302 nan 8.290 nan 0.000 0.502 136 S N -0.050 115.378 115.700 -0.453 0.000 2.387 136 S HA -0.169 4.310 4.470 0.015 0.000 0.230 136 S C 2.107 176.599 174.600 -0.179 0.000 1.035 136 S CA 2.374 60.435 58.200 -0.232 0.000 1.014 136 S CB -0.714 62.420 63.200 -0.110 0.000 0.836 136 S HN 1.060 nan 8.310 nan 0.000 0.466 137 F N 1.671 121.601 119.950 -0.033 0.000 2.771 137 F HA 0.531 5.066 4.527 0.014 0.000 0.299 137 F C 1.313 177.110 175.800 -0.004 0.000 1.177 137 F CA -0.592 57.393 58.000 -0.025 0.000 1.450 137 F CB -1.162 37.817 39.000 -0.034 0.000 1.114 137 F HN 0.525 nan 8.300 nan 0.000 0.587 138 G N 0.218 108.878 108.800 -0.233 0.000 2.482 138 G HA2 -0.090 3.879 3.960 0.015 0.000 0.214 138 G HA3 -0.090 3.879 3.960 0.015 0.000 0.214 138 G C -1.158 173.686 174.900 -0.093 0.000 1.271 138 G CA -0.583 44.461 45.100 -0.094 0.000 0.944 138 G HN 0.411 nan 8.290 nan 0.000 0.568 139 V N 0.445 120.392 119.914 0.055 0.000 2.384 139 V HA 0.619 4.748 4.120 0.015 0.000 0.287 139 V C 0.360 176.558 176.094 0.174 0.000 1.020 139 V CA -0.631 61.724 62.300 0.091 0.000 0.850 139 V CB 1.248 33.094 31.823 0.039 0.000 0.987 139 V HN 0.916 nan 8.190 nan 0.000 0.436 140 V N 6.139 126.197 119.914 0.239 0.000 2.495 140 V HA 0.584 4.713 4.120 0.015 0.000 0.298 140 V C 0.041 176.199 176.094 0.107 0.000 1.031 140 V CA -0.706 61.694 62.300 0.167 0.000 0.871 140 V CB 1.875 33.779 31.823 0.136 0.000 0.988 140 V HN 0.850 nan 8.190 nan 0.000 0.432 141 R N 2.608 123.151 120.500 0.072 0.000 2.778 141 R HA 0.585 4.934 4.340 0.015 0.000 0.277 141 R C -0.247 176.082 176.300 0.048 0.000 0.977 141 R CA -0.956 55.178 56.100 0.057 0.000 0.950 141 R CB 2.414 32.743 30.300 0.049 0.000 1.165 141 R HN 0.631 nan 8.270 nan 0.000 0.474 142 R N 0.359 120.886 120.500 0.046 0.000 2.641 142 R HA 0.387 4.736 4.340 0.015 0.000 0.269 142 R C -0.354 175.978 176.300 0.053 0.000 1.074 142 R CA 0.266 56.394 56.100 0.047 0.000 1.133 142 R CB 0.800 31.127 30.300 0.043 0.000 1.029 142 R HN 0.847 nan 8.270 nan 0.000 0.488 143 G N 1.309 110.148 108.800 0.066 0.000 2.600 143 G HA2 0.319 4.288 3.960 0.015 0.000 0.293 143 G HA3 0.319 4.288 3.960 0.015 0.000 0.293 143 G C -1.796 173.163 174.900 0.098 0.000 1.408 143 G CA -0.761 44.384 45.100 0.075 0.000 0.782 143 G HN 0.584 nan 8.290 nan 0.000 0.482 144 E N -0.849 119.417 120.200 0.110 0.000 2.238 144 E HA 0.485 4.844 4.350 0.015 0.000 0.267 144 E C -1.730 174.999 176.600 0.214 0.000 0.887 144 E CA -0.740 55.740 56.400 0.134 0.000 0.769 144 E CB 2.981 32.730 29.700 0.083 0.000 1.187 144 E HN 0.443 nan 8.360 nan 0.000 0.416 145 W N 2.855 124.148 121.300 -0.011 0.000 2.666 145 W HA 0.353 5.013 4.660 -0.001 0.000 0.334 145 W C -1.292 175.200 176.519 -0.045 0.000 1.051 145 W CA -0.769 56.561 57.345 -0.025 0.000 1.224 145 W CB 1.208 30.645 29.460 -0.039 0.000 1.405 145 W HN 0.406 nan 8.180 nan 0.000 0.513 146 D N 3.857 124.102 120.400 -0.258 0.000 2.163 146 D HA 0.566 5.215 4.640 0.015 0.000 0.248 146 D C 0.468 176.308 176.300 -0.767 0.000 1.035 146 D CA 0.967 54.721 54.000 -0.410 0.000 0.872 146 D CB 1.818 42.522 40.800 -0.159 0.000 1.183 146 D HN 0.769 nan 8.370 nan 0.000 0.445 147 A N 3.345 125.795 122.820 -0.617 0.000 6.366 147 A HA -0.167 4.162 4.320 0.015 0.000 0.248 147 A C -1.884 175.178 177.584 -0.870 0.000 2.181 147 A CA -0.027 51.686 52.037 -0.541 0.000 0.702 147 A CB -1.855 16.966 19.000 -0.298 0.000 1.003 147 A HN 0.534 nan 8.150 nan 0.000 0.367 148 P HA 0.103 nan 4.420 nan 0.000 0.245 148 P C 0.912 178.108 177.300 -0.174 0.000 1.212 148 P CA 1.270 64.244 63.100 -0.211 0.000 0.774 148 P CB -0.189 31.469 31.700 -0.070 0.000 0.999 149 S N -1.862 113.706 115.700 -0.220 0.000 2.605 149 S HA 0.356 4.835 4.470 0.015 0.000 0.217 149 S C 1.700 176.208 174.600 -0.152 0.000 0.958 149 S CA 0.335 58.442 58.200 -0.155 0.000 0.919 149 S CB -1.107 62.006 63.200 -0.144 0.000 0.780 149 S HN 0.263 nan 8.310 nan 0.000 0.507 150 G N 0.930 109.619 108.800 -0.186 0.000 2.205 150 G HA2 -0.338 3.631 3.960 0.015 0.000 0.261 150 G HA3 -0.338 3.631 3.960 0.015 0.000 0.261 150 G C 0.118 174.914 174.900 -0.174 0.000 0.980 150 G CA 0.427 45.432 45.100 -0.157 0.000 0.632 150 G HN 0.715 nan 8.290 nan 0.000 0.533 151 K N 1.437 121.711 120.400 -0.211 0.000 2.295 151 K HA 0.543 4.872 4.320 0.015 0.000 0.270 151 K C 0.108 176.555 176.600 -0.256 0.000 1.011 151 K CA 0.497 56.662 56.287 -0.203 0.000 0.953 151 K CB 0.464 32.844 32.500 -0.199 0.000 0.956 151 K HN 0.051 nan 8.250 nan 0.000 0.477 152 T N 3.719 118.169 114.554 -0.173 0.000 2.753 152 T HA 0.329 4.688 4.350 0.015 0.000 0.297 152 T C -1.019 173.624 174.700 -0.095 0.000 0.981 152 T CA -0.766 61.249 62.100 -0.142 0.000 0.956 152 T CB 0.427 69.249 68.868 -0.077 0.000 0.936 152 T HN 0.440 nan 8.240 nan 0.000 0.463 153 V N 2.174 122.038 119.914 -0.083 0.000 2.459 153 V HA 0.795 4.924 4.120 0.015 0.000 0.295 153 V C 0.220 176.380 176.094 0.110 0.000 1.029 153 V CA -1.003 61.296 62.300 -0.002 0.000 0.874 153 V CB 1.446 33.222 31.823 -0.078 0.000 0.985 153 V HN 0.847 nan 8.190 nan 0.000 0.438 154 S N 5.104 120.867 115.700 0.105 0.000 2.565 154 S HA 0.775 5.254 4.470 0.015 0.000 0.276 154 S C -0.056 174.651 174.600 0.178 0.000 1.326 154 S CA 0.044 58.317 58.200 0.123 0.000 1.045 154 S CB 1.034 64.284 63.200 0.084 0.000 0.918 154 S HN 2.219 nan 8.310 nan 0.000 0.505 155 V N -1.555 118.458 119.914 0.165 0.000 3.147 155 V HA 0.945 5.074 4.120 0.015 0.000 0.306 155 V C -0.229 175.926 176.094 0.102 0.000 1.209 155 V CA -1.144 61.267 62.300 0.185 0.000 1.023 155 V CB 1.121 33.082 31.823 0.229 0.000 1.059 155 V HN 1.308 nan 8.190 nan 0.000 0.435 156 A N 1.904 124.764 122.820 0.067 0.000 2.327 156 A HA 0.853 5.182 4.320 0.015 0.000 0.283 156 A C -0.412 177.188 177.584 0.026 0.000 1.127 156 A CA -0.575 51.479 52.037 0.028 0.000 0.810 156 A CB 1.123 20.115 19.000 -0.014 0.000 1.066 156 A HN 1.565 nan 8.150 nan 0.000 0.492 157 V N 2.952 122.885 119.914 0.031 0.000 2.483 157 V HA 0.356 4.485 4.120 0.015 0.000 0.297 157 V C 0.001 176.126 176.094 0.051 0.000 1.027 157 V CA -0.725 61.595 62.300 0.032 0.000 0.855 157 V CB 1.635 33.478 31.823 0.033 0.000 0.995 157 V HN 0.918 nan 8.190 nan 0.000 0.424 158 K N 4.102 124.541 120.400 0.064 0.000 2.253 158 K HA 0.507 4.836 4.320 0.015 0.000 0.277 158 K C -0.925 175.731 176.600 0.094 0.000 1.053 158 K CA -0.327 56.021 56.287 0.101 0.000 0.892 158 K CB 0.791 33.368 32.500 0.128 0.000 1.102 158 K HN 0.795 nan 8.250 nan 0.000 0.469 159 C N 5.223 124.565 119.300 0.070 0.000 2.341 159 C HA 0.550 5.019 4.460 0.015 0.000 0.338 159 C C -0.181 174.815 174.990 0.009 0.000 1.257 159 C CA -1.122 57.915 59.018 0.031 0.000 1.883 159 C CB 0.117 27.870 27.740 0.022 0.000 2.334 159 C HN 0.668 nan 8.230 nan 0.000 0.524 168 P HA -0.120 nan 4.420 nan 0.000 0.221 168 P C 0.961 178.263 177.300 0.004 0.000 1.155 168 P CA 1.080 64.178 63.100 -0.004 0.000 0.812 168 P CB 0.528 32.225 31.700 -0.006 0.000 0.801 169 E N 1.228 121.422 120.200 -0.010 0.000 2.106 169 E HA -0.107 4.252 4.350 0.015 0.000 0.192 169 E C 1.980 178.592 176.600 0.021 0.000 0.984 169 E CA 1.518 57.913 56.400 -0.008 0.000 0.806 169 E CB -0.999 28.665 29.700 -0.059 0.000 0.750 169 E HN 0.173 nan 8.360 nan 0.000 0.458 170 A N 0.382 123.211 122.820 0.015 0.000 1.872 170 A HA -0.079 4.250 4.320 0.015 0.000 0.214 170 A C 2.251 179.874 177.584 0.066 0.000 1.187 170 A CA 1.836 53.892 52.037 0.031 0.000 0.614 170 A CB -0.672 18.329 19.000 0.001 0.000 0.826 170 A HN 0.429 nan 8.150 nan 0.000 0.442 171 M N 0.651 120.278 119.600 0.046 0.000 2.108 171 M HA -0.169 4.320 4.480 0.015 0.000 0.261 171 M C 1.573 177.959 176.300 0.143 0.000 1.066 171 M CA 2.562 57.913 55.300 0.085 0.000 1.107 171 M CB -0.634 31.989 32.600 0.038 0.000 1.356 171 M HN 0.483 nan 8.290 nan 0.000 0.406 172 D N -0.131 120.322 120.400 0.088 0.000 2.106 172 D HA -0.234 4.415 4.640 0.015 0.000 0.191 172 D C 1.503 177.852 176.300 0.082 0.000 0.997 172 D CA 2.127 56.172 54.000 0.075 0.000 0.834 172 D CB -0.262 40.570 40.800 0.054 0.000 0.956 172 D HN 0.495 nan 8.370 nan 0.000 0.448 173 D N -0.961 119.496 120.400 0.095 0.000 2.117 173 D HA -0.153 4.496 4.640 0.015 0.000 0.197 173 D C 1.897 178.251 176.300 0.090 0.000 0.987 173 D CA 0.586 54.634 54.000 0.081 0.000 0.829 173 D CB -0.466 40.385 40.800 0.086 0.000 0.961 173 D HN 0.321 nan 8.370 nan 0.000 0.460 174 F N 1.882 121.831 119.950 -0.002 0.000 2.069 174 F HA -0.221 4.314 4.527 0.012 0.000 0.298 174 F C 2.134 177.926 175.800 -0.014 0.000 1.113 174 F CA 1.144 59.139 58.000 -0.007 0.000 1.214 174 F CB -0.191 38.804 39.000 -0.008 0.000 0.978 174 F HN -0.182 nan 8.300 nan 0.000 0.474 175 I N 0.785 121.345 120.570 -0.016 0.000 2.208 175 I HA -0.280 3.899 4.170 0.015 0.000 0.245 175 I C 2.546 178.565 176.117 -0.163 0.000 1.097 175 I CA 1.512 62.735 61.300 -0.129 0.000 1.363 175 I CB -1.357 36.663 38.000 0.033 0.000 1.051 175 I HN 0.214 nan 8.210 nan 0.000 0.413 176 R N 0.283 120.731 120.500 -0.087 0.000 2.073 176 R HA -0.191 4.158 4.340 0.015 0.000 0.234 176 R C 2.278 178.505 176.300 -0.122 0.000 1.134 176 R CA 1.519 57.571 56.100 -0.080 0.000 0.952 176 R CB -0.278 29.998 30.300 -0.040 0.000 0.850 176 R HN 0.396 nan 8.270 nan 0.000 0.433 177 E N 0.017 120.129 120.200 -0.146 0.000 2.058 177 E HA -0.195 4.164 4.350 0.015 0.000 0.194 177 E C 1.919 178.387 176.600 -0.221 0.000 0.997 177 E CA 1.559 57.866 56.400 -0.154 0.000 0.801 177 E CB 0.106 29.738 29.700 -0.113 0.000 0.746 177 E HN 0.100 nan 8.360 nan 0.000 0.450 178 V N 2.104 121.802 119.914 -0.359 0.000 2.252 178 V HA -0.340 3.789 4.120 0.015 0.000 0.249 178 V C 2.101 178.073 176.094 -0.203 0.000 1.056 178 V CA 2.110 64.201 62.300 -0.348 0.000 1.022 178 V CB -0.673 30.829 31.823 -0.533 0.000 0.641 178 V HN 0.329 nan 8.190 nan 0.000 0.445 179 N N 0.296 118.893 118.700 -0.172 0.000 2.104 179 N HA -0.148 4.601 4.740 0.015 0.000 0.190 179 N C 1.897 177.383 175.510 -0.040 0.000 1.024 179 N CA 1.749 54.756 53.050 -0.072 0.000 0.853 179 N CB -0.622 37.834 38.487 -0.052 0.000 1.008 179 N HN 0.513 nan 8.380 nan 0.000 0.424 180 A N 1.252 124.001 122.820 -0.118 0.000 1.883 180 A HA -0.117 4.212 4.320 0.015 0.000 0.217 180 A C 2.297 179.634 177.584 -0.412 0.000 1.186 180 A CA 1.506 53.390 52.037 -0.255 0.000 0.624 180 A CB -0.498 18.347 19.000 -0.259 0.000 0.822 180 A HN 0.221 nan 8.150 nan 0.000 0.444 181 M N -1.980 117.424 119.600 -0.326 0.000 2.349 181 M HA -0.072 4.417 4.480 0.015 0.000 0.266 181 M C 2.134 178.298 176.300 -0.228 0.000 1.076 181 M CA 1.226 56.292 55.300 -0.389 0.000 1.126 181 M CB -0.530 31.893 32.600 -0.294 0.000 1.392 181 M HN 0.699 nan 8.290 nan 0.000 0.440 182 H N 0.639 119.588 119.070 -0.203 0.000 2.321 182 H HA -0.187 4.377 4.556 0.014 0.000 0.295 182 H C 2.029 177.315 175.328 -0.070 0.000 1.102 182 H CA 2.241 58.218 56.048 -0.118 0.000 1.266 182 H CB 0.179 29.892 29.762 -0.081 0.000 1.363 182 H HN 0.409 nan 8.280 nan 0.000 0.492 183 S N 1.467 117.062 115.700 -0.175 0.000 2.382 183 S HA -0.083 4.396 4.470 0.015 0.000 0.228 183 S C 1.342 175.914 174.600 -0.048 0.000 1.027 183 S CA 0.506 58.630 58.200 -0.127 0.000 0.991 183 S CB -0.719 62.539 63.200 0.096 0.000 0.823 183 S HN 0.301 nan 8.310 nan 0.000 0.469 184 L N 3.053 124.220 121.223 -0.092 0.000 2.638 184 L HA 0.233 4.582 4.340 0.015 0.000 0.273 184 L C -0.116 176.679 176.870 -0.125 0.000 1.147 184 L CA 0.042 54.852 54.840 -0.051 0.000 0.941 184 L CB -0.395 41.471 42.059 -0.321 0.000 1.251 184 L HN 0.148 nan 8.230 nan 0.000 0.479 185 D N 2.870 123.214 120.400 -0.093 0.000 2.502 185 D HA 0.179 4.828 4.640 0.015 0.000 0.301 185 D C -0.705 175.362 176.300 -0.388 0.000 1.202 185 D CA -0.163 53.736 54.000 -0.168 0.000 0.878 185 D CB 0.293 41.075 40.800 -0.030 0.000 1.062 185 D HN 0.387 nan 8.370 nan 0.000 0.499 186 H N 1.457 120.163 119.070 -0.608 0.000 2.768 186 H HA 0.254 4.819 4.556 0.015 0.000 0.371 186 H C 1.085 176.237 175.328 -0.293 0.000 1.151 186 H CA -0.500 55.193 56.048 -0.592 0.000 1.165 186 H CB 1.830 31.013 29.762 -0.964 0.000 1.722 186 H HN 0.253 nan 8.280 nan 0.000 0.543 187 R N 2.263 122.447 120.500 -0.527 0.000 2.241 187 R HA -0.022 4.327 4.340 0.015 0.000 0.224 187 R C -0.504 175.786 176.300 -0.017 0.000 1.101 187 R CA 1.181 57.145 56.100 -0.227 0.000 0.995 187 R CB 0.089 30.245 30.300 -0.241 0.000 0.870 187 R HN 0.344 nan 8.270 nan 0.000 0.463 188 N N 0.521 119.367 118.700 0.242 0.000 2.321 188 N HA 0.143 4.892 4.740 0.015 0.000 0.242 188 N C -1.096 174.477 175.510 0.105 0.000 1.141 188 N CA -0.050 53.101 53.050 0.167 0.000 0.864 188 N CB 0.864 39.459 38.487 0.181 0.000 1.100 188 N HN 0.068 nan 8.380 nan 0.000 0.510 189 L N 1.569 122.840 121.223 0.080 0.000 2.409 189 L HA 0.451 4.800 4.340 0.015 0.000 0.272 189 L C -0.130 176.776 176.870 0.059 0.000 0.980 189 L CA -0.828 54.083 54.840 0.117 0.000 0.826 189 L CB 1.887 43.947 42.059 0.002 0.000 1.268 189 L HN -0.052 nan 8.230 nan 0.000 0.407 190 I N 3.403 124.070 120.570 0.161 0.000 2.752 190 I HA 0.002 4.181 4.170 0.015 0.000 0.289 190 I C 0.948 177.024 176.117 -0.067 0.000 1.197 190 I CA 0.408 61.737 61.300 0.048 0.000 1.432 190 I CB -0.062 37.986 38.000 0.080 0.000 1.359 190 I HN 0.541 nan 8.210 nan 0.000 0.571 191 R N 5.847 126.224 120.500 -0.205 0.000 2.312 191 R HA 0.309 4.658 4.340 0.015 0.000 0.311 191 R C -0.857 175.206 176.300 -0.395 0.000 1.004 191 R CA -0.957 54.958 56.100 -0.309 0.000 0.902 191 R CB 1.113 31.195 30.300 -0.364 0.000 1.073 191 R HN 0.397 nan 8.270 nan 0.000 0.457 192 L N 5.303 126.353 121.223 -0.288 0.000 2.315 192 L HA 0.133 4.482 4.340 0.015 0.000 0.283 192 L C -0.256 176.513 176.870 -0.169 0.000 1.089 192 L CA 0.280 54.986 54.840 -0.224 0.000 0.833 192 L CB 0.607 42.579 42.059 -0.144 0.000 1.170 192 L HN 0.645 nan 8.230 nan 0.000 0.442 193 Y N 4.109 124.341 120.300 -0.113 0.000 2.301 193 Y HA 0.468 5.030 4.550 0.020 0.000 0.295 193 Y C 1.478 177.226 175.900 -0.253 0.000 1.119 193 Y CA 0.090 58.099 58.100 -0.151 0.000 1.162 193 Y CB -0.195 38.114 38.460 -0.252 0.000 1.046 193 Y HN 0.678 nan 8.280 nan 0.000 0.538 194 G N -1.481 107.229 108.800 -0.150 0.000 2.340 194 G HA2 0.437 4.406 3.960 0.015 0.000 0.299 194 G HA3 0.437 4.406 3.960 0.015 0.000 0.299 194 G C -2.092 172.714 174.900 -0.157 0.000 1.291 194 G CA -0.285 44.706 45.100 -0.181 0.000 0.841 194 G HN -0.102 nan 8.290 nan 0.000 0.500 195 V N -0.631 119.218 119.914 -0.108 0.000 2.851 195 V HA 0.648 4.777 4.120 0.015 0.000 0.307 195 V C -0.989 175.108 176.094 0.006 0.000 1.129 195 V CA -0.617 61.670 62.300 -0.022 0.000 0.932 195 V CB 2.039 33.863 31.823 0.003 0.000 1.024 195 V HN 0.873 nan 8.190 nan 0.000 0.426 196 V N 7.421 127.360 119.914 0.042 0.000 2.370 196 V HA 0.344 4.473 4.120 0.015 0.000 0.279 196 V C 0.483 176.607 176.094 0.050 0.000 1.029 196 V CA -0.216 62.102 62.300 0.029 0.000 0.870 196 V CB 1.350 33.177 31.823 0.007 0.000 0.984 196 V HN 0.776 nan 8.190 nan 0.000 0.451 197 L N 3.871 125.116 121.223 0.037 0.000 2.513 197 L HA 0.151 4.500 4.340 0.015 0.000 0.222 197 L C 1.568 178.433 176.870 -0.008 0.000 1.096 197 L CA 0.877 55.735 54.840 0.030 0.000 0.857 197 L CB -0.212 41.873 42.059 0.044 0.000 1.026 197 L HN 0.871 nan 8.230 nan 0.000 0.469 198 T N -0.530 114.019 114.554 -0.008 0.000 2.901 198 T HA 0.281 4.640 4.350 0.015 0.000 0.301 198 T C -2.436 172.240 174.700 -0.040 0.000 1.012 198 T CA -1.534 60.555 62.100 -0.018 0.000 1.135 198 T CB 0.540 69.405 68.868 -0.005 0.000 0.936 198 T HN -0.015 nan 8.240 nan 0.000 0.539 199 P HA 0.286 nan 4.420 nan 0.000 0.271 199 P C -2.559 174.713 177.300 -0.048 0.000 1.216 199 P CA -1.252 61.809 63.100 -0.064 0.000 0.776 199 P CB -0.488 31.178 31.700 -0.056 0.000 0.881 200 P HA 0.339 nan 4.420 nan 0.000 0.285 200 P C 0.138 177.375 177.300 -0.105 0.000 1.259 200 P CA -0.318 62.730 63.100 -0.087 0.000 0.794 200 P CB 0.543 32.202 31.700 -0.069 0.000 0.940 201 M N 2.079 121.566 119.600 -0.189 0.000 2.232 201 M HA 0.216 4.705 4.480 0.015 0.000 0.321 201 M C 0.445 176.663 176.300 -0.138 0.000 1.101 201 M CA 0.674 55.841 55.300 -0.222 0.000 1.181 201 M CB 0.223 32.518 32.600 -0.508 0.000 1.432 201 M HN 0.247 nan 8.290 nan 0.000 0.457 202 K N 1.760 122.170 120.400 0.017 0.000 2.498 202 K HA 0.572 4.901 4.320 0.015 0.000 0.254 202 K C -1.506 175.212 176.600 0.196 0.000 0.933 202 K CA -0.470 55.876 56.287 0.098 0.000 0.806 202 K CB 2.503 35.022 32.500 0.032 0.000 1.301 202 K HN 0.604 nan 8.250 nan 0.000 0.432 203 M N 2.578 122.286 119.600 0.180 0.000 2.205 203 M HA 0.341 4.830 4.480 0.015 0.000 0.344 203 M C -0.747 175.553 176.300 -0.001 0.000 1.085 203 M CA -1.069 54.274 55.300 0.071 0.000 1.001 203 M CB 1.660 34.285 32.600 0.041 0.000 1.626 203 M HN 0.153 nan 8.290 nan 0.000 0.442 204 V N 2.798 122.670 119.914 -0.070 0.000 2.347 204 V HA 0.559 4.688 4.120 0.015 0.000 0.280 204 V C 0.233 176.280 176.094 -0.078 0.000 1.021 204 V CA -0.470 61.772 62.300 -0.097 0.000 0.847 204 V CB 1.245 32.916 31.823 -0.255 0.000 0.990 204 V HN 0.982 nan 8.190 nan 0.000 0.444 205 T N 0.810 115.335 114.554 -0.050 0.000 2.916 205 T HA 0.604 4.963 4.350 0.015 0.000 0.292 205 T C -0.309 174.312 174.700 -0.132 0.000 1.064 205 T CA -0.869 61.131 62.100 -0.167 0.000 1.011 205 T CB 1.878 70.663 68.868 -0.138 0.000 1.152 205 T HN 0.818 nan 8.240 nan 0.000 0.510 206 E N 1.148 121.094 120.200 -0.424 0.000 2.414 206 E HA 0.211 4.570 4.350 0.015 0.000 0.263 206 E C -0.672 175.915 176.600 -0.022 0.000 1.000 206 E CA -0.810 55.503 56.400 -0.143 0.000 0.914 206 E CB 0.425 29.972 29.700 -0.255 0.000 0.948 206 E HN 0.553 nan 8.360 nan 0.000 0.444 207 L N 3.428 124.691 121.223 0.066 0.000 2.331 207 L HA 0.346 4.695 4.340 0.015 0.000 0.278 207 L C -0.499 176.379 176.870 0.013 0.000 1.106 207 L CA 0.013 54.873 54.840 0.034 0.000 0.824 207 L CB 0.954 43.050 42.059 0.062 0.000 1.142 207 L HN 0.695 nan 8.230 nan 0.000 0.443 208 A N 7.075 129.885 122.820 -0.017 0.000 2.391 208 A HA 0.516 4.845 4.320 0.015 0.000 0.316 208 A C -1.733 175.845 177.584 -0.010 0.000 1.381 208 A CA -1.148 50.876 52.037 -0.022 0.000 0.998 208 A CB -0.210 18.761 19.000 -0.048 0.000 1.147 208 A HN 0.778 nan 8.150 nan 0.000 0.545 209 P HA -0.138 nan 4.420 nan 0.000 0.216 209 P C 0.965 178.271 177.300 0.010 0.000 1.150 209 P CA 0.872 63.979 63.100 0.011 0.000 0.837 209 P CB 0.168 31.877 31.700 0.015 0.000 0.786 210 L N -2.162 119.065 121.223 0.007 0.000 2.599 210 L HA 0.227 4.576 4.340 0.015 0.000 0.230 210 L C 1.575 178.456 176.870 0.019 0.000 1.141 210 L CA 1.054 55.905 54.840 0.018 0.000 0.877 210 L CB -1.499 40.576 42.059 0.026 0.000 1.009 210 L HN 0.081 nan 8.230 nan 0.000 0.447 211 G N -0.911 107.888 108.800 -0.003 0.000 2.539 211 G HA2 -0.328 3.641 3.960 0.015 0.000 0.256 211 G HA3 -0.328 3.641 3.960 0.015 0.000 0.256 211 G C 0.114 174.997 174.900 -0.028 0.000 1.233 211 G CA -0.059 45.033 45.100 -0.013 0.000 0.936 211 G HN 0.335 nan 8.290 nan 0.000 0.571 212 S N -0.065 115.623 115.700 -0.019 0.000 2.509 212 S HA 0.266 4.745 4.470 0.015 0.000 0.287 212 S C 1.609 176.194 174.600 -0.025 0.000 1.248 212 S CA 0.509 58.692 58.200 -0.029 0.000 1.089 212 S CB 0.705 63.902 63.200 -0.004 0.000 0.900 212 S HN 1.724 nan 8.310 nan 0.000 0.496 213 L N 6.827 128.009 121.223 -0.069 0.000 2.017 213 L HA 0.021 4.370 4.340 0.015 0.000 0.208 213 L C 2.005 178.800 176.870 -0.125 0.000 1.073 213 L CA 1.899 56.671 54.840 -0.115 0.000 0.745 213 L CB -1.005 40.950 42.059 -0.174 0.000 0.894 213 L HN 0.785 nan 8.230 nan 0.000 0.432 214 L N -0.068 121.109 121.223 -0.077 0.000 2.013 214 L HA -0.253 4.096 4.340 0.015 0.000 0.212 214 L C 2.046 178.905 176.870 -0.019 0.000 1.073 214 L CA 2.140 56.952 54.840 -0.046 0.000 0.753 214 L CB -1.158 40.905 42.059 0.006 0.000 0.890 214 L HN 0.357 nan 8.230 nan 0.000 0.432 215 D N -0.597 119.809 120.400 0.010 0.000 2.144 215 D HA -0.166 4.483 4.640 0.015 0.000 0.199 215 D C 2.314 178.655 176.300 0.068 0.000 0.984 215 D CA 1.249 55.273 54.000 0.040 0.000 0.834 215 D CB -0.126 40.706 40.800 0.053 0.000 0.955 215 D HN 0.445 nan 8.370 nan 0.000 0.465 216 R N 0.138 120.688 120.500 0.084 0.000 2.075 216 R HA 0.034 4.383 4.340 0.015 0.000 0.232 216 R C 2.591 179.012 176.300 0.201 0.000 1.126 216 R CA 0.440 56.683 56.100 0.238 0.000 0.963 216 R CB -0.420 30.084 30.300 0.341 0.000 0.858 216 R HN 0.208 nan 8.270 nan 0.000 0.435 217 L N 0.490 121.655 121.223 -0.097 0.000 2.081 217 L HA -0.214 4.135 4.340 0.015 0.000 0.212 217 L C 2.373 179.292 176.870 0.081 0.000 1.080 217 L CA 1.531 56.326 54.840 -0.076 0.000 0.754 217 L CB -0.336 41.623 42.059 -0.167 0.000 0.893 217 L HN 0.173 nan 8.230 nan 0.000 0.433 218 R N -0.550 119.974 120.500 0.040 0.000 2.276 218 R HA -0.053 4.296 4.340 0.015 0.000 0.203 218 R C 1.956 178.234 176.300 -0.037 0.000 1.017 218 R CA 0.592 56.703 56.100 0.019 0.000 1.010 218 R CB 0.104 30.416 30.300 0.021 0.000 0.900 218 R HN 0.342 nan 8.270 nan 0.000 0.469 219 K N -1.107 119.253 120.400 -0.067 0.000 2.350 219 K HA 0.084 4.413 4.320 0.015 0.000 0.196 219 K C -0.046 176.254 176.600 -0.501 0.000 1.084 219 K CA 0.603 56.703 56.287 -0.312 0.000 0.967 219 K CB 0.638 32.881 32.500 -0.428 0.000 0.950 219 K HN 0.184 nan 8.250 nan 0.000 0.512 220 H N 0.388 119.514 119.070 0.093 0.000 2.511 220 H HA 0.184 4.749 4.556 0.015 0.000 0.228 220 H C 0.122 175.503 175.328 0.089 0.000 1.424 220 H CA -0.277 55.803 56.048 0.053 0.000 1.321 220 H CB 0.733 30.582 29.762 0.146 0.000 1.720 220 H HN 0.064 nan 8.280 nan 0.000 0.512 221 Q N 0.757 120.523 119.800 -0.056 0.000 2.133 221 Q HA -0.169 4.180 4.340 0.015 0.000 0.208 221 Q C 2.283 178.175 176.000 -0.181 0.000 0.991 221 Q CA 1.689 57.246 55.803 -0.409 0.000 0.867 221 Q CB -0.049 28.120 28.738 -0.948 0.000 0.911 221 Q HN 0.732 nan 8.270 nan 0.000 0.417 222 G N -0.526 108.180 108.800 -0.157 0.000 2.471 222 G HA2 -0.218 3.751 3.960 0.015 0.000 0.219 222 G HA3 -0.218 3.751 3.960 0.015 0.000 0.219 222 G C 0.730 175.586 174.900 -0.073 0.000 1.125 222 G CA 0.491 45.516 45.100 -0.124 0.000 0.775 222 G HN 0.474 nan 8.290 nan 0.000 0.548 223 H N -1.315 117.676 119.070 -0.131 0.000 2.559 223 H HA 0.140 4.705 4.556 0.015 0.000 0.273 223 H C -0.062 174.860 175.328 -0.676 0.000 1.000 223 H CA -0.056 55.738 56.048 -0.424 0.000 1.195 223 H CB 0.120 29.509 29.762 -0.622 0.000 1.368 223 H HN 0.341 nan 8.280 nan 0.000 0.592 224 F N 1.332 121.372 119.950 0.150 0.000 2.449 224 F HA 0.248 4.784 4.527 0.014 0.000 0.344 224 F C -0.376 175.482 175.800 0.097 0.000 1.180 224 F CA -0.598 57.460 58.000 0.096 0.000 1.209 224 F CB 0.387 39.488 39.000 0.169 0.000 1.440 224 F HN -0.104 nan 8.300 nan 0.000 0.526 225 L N 1.331 122.620 121.223 0.111 0.000 2.476 225 L HA 0.180 4.529 4.340 0.015 0.000 0.255 225 L C 1.685 178.592 176.870 0.061 0.000 1.218 225 L CA -0.478 54.417 54.840 0.092 0.000 0.819 225 L CB 0.608 42.687 42.059 0.033 0.000 1.119 225 L HN 0.523 nan 8.230 nan 0.000 0.485 226 L N 0.791 122.067 121.223 0.088 0.000 2.079 226 L HA -0.168 4.181 4.340 0.015 0.000 0.210 226 L C 2.426 179.351 176.870 0.092 0.000 1.081 226 L CA 1.668 56.582 54.840 0.124 0.000 0.752 226 L CB -0.829 41.338 42.059 0.179 0.000 0.896 226 L HN 0.950 nan 8.230 nan 0.000 0.433 227 G N -0.742 108.085 108.800 0.045 0.000 2.459 227 G HA2 -0.263 3.706 3.960 0.015 0.000 0.217 227 G HA3 -0.263 3.706 3.960 0.015 0.000 0.217 227 G C 1.550 176.422 174.900 -0.048 0.000 1.183 227 G CA 1.339 46.450 45.100 0.018 0.000 0.776 227 G HN 0.300 nan 8.290 nan 0.000 0.552 228 T N 1.603 116.083 114.554 -0.122 0.000 2.635 228 T HA -0.138 4.221 4.350 0.015 0.000 0.267 228 T C 2.425 176.825 174.700 -0.500 0.000 1.040 228 T CA 1.338 63.244 62.100 -0.324 0.000 1.156 228 T CB -0.333 68.349 68.868 -0.311 0.000 0.863 228 T HN 0.160 nan 8.240 nan 0.000 0.430 229 L N 0.909 121.934 121.223 -0.330 0.000 2.046 229 L HA -0.127 4.222 4.340 0.015 0.000 0.208 229 L C 2.895 179.730 176.870 -0.058 0.000 1.077 229 L CA 1.137 55.754 54.840 -0.373 0.000 0.747 229 L CB -0.723 40.828 42.059 -0.846 0.000 0.896 229 L HN 0.268 nan 8.230 nan 0.000 0.432 230 S N -0.221 115.561 115.700 0.136 0.000 2.359 230 S HA -0.195 4.284 4.470 0.015 0.000 0.224 230 S C 2.016 176.717 174.600 0.168 0.000 1.035 230 S CA 1.235 59.578 58.200 0.240 0.000 1.018 230 S CB -0.320 63.000 63.200 0.199 0.000 0.876 230 S HN 0.366 nan 8.310 nan 0.000 0.448 231 R N -0.015 120.536 120.500 0.086 0.000 2.091 231 R HA -0.099 4.250 4.340 0.015 0.000 0.238 231 R C 2.172 178.627 176.300 0.259 0.000 1.136 231 R CA 1.601 57.776 56.100 0.126 0.000 0.959 231 R CB -0.442 29.897 30.300 0.065 0.000 0.856 231 R HN 0.394 nan 8.270 nan 0.000 0.437 232 Y N 0.140 120.501 120.300 0.101 0.000 2.224 232 Y HA -0.076 4.483 4.550 0.016 0.000 0.289 232 Y C 2.440 178.415 175.900 0.125 0.000 1.146 232 Y CA 0.490 58.644 58.100 0.090 0.000 1.182 232 Y CB -0.979 37.510 38.460 0.048 0.000 0.983 232 Y HN 0.112 nan 8.280 nan 0.000 0.524 233 A N -0.304 122.712 122.820 0.326 0.000 1.873 233 A HA -0.103 4.226 4.320 0.015 0.000 0.215 233 A C 2.547 180.362 177.584 0.385 0.000 1.186 233 A CA 1.708 53.948 52.037 0.337 0.000 0.616 233 A CB -1.149 18.055 19.000 0.340 0.000 0.823 233 A HN 0.202 nan 8.150 nan 0.000 0.442 234 V N 0.210 120.300 119.914 0.294 0.000 2.282 234 V HA -0.373 3.756 4.120 0.015 0.000 0.249 234 V C 2.688 178.904 176.094 0.203 0.000 1.057 234 V CA 2.433 64.872 62.300 0.231 0.000 1.032 234 V CB -0.971 30.958 31.823 0.177 0.000 0.645 234 V HN 0.650 nan 8.190 nan 0.000 0.447 235 Q N -0.723 119.202 119.800 0.208 0.000 2.084 235 Q HA -0.172 4.177 4.340 0.015 0.000 0.202 235 Q C 2.335 178.422 176.000 0.145 0.000 0.978 235 Q CA 1.872 57.778 55.803 0.171 0.000 0.844 235 Q CB -0.318 28.518 28.738 0.163 0.000 0.898 235 Q HN 0.580 nan 8.270 nan 0.000 0.426 236 V N 0.998 121.031 119.914 0.198 0.000 2.343 236 V HA -0.285 3.844 4.120 0.015 0.000 0.247 236 V C 2.309 178.458 176.094 0.092 0.000 1.051 236 V CA 1.788 64.205 62.300 0.196 0.000 1.036 236 V CB -1.068 30.966 31.823 0.351 0.000 0.654 236 V HN 0.394 nan 8.190 nan 0.000 0.451 237 A N -0.372 122.521 122.820 0.122 0.000 1.908 237 A HA -0.289 4.040 4.320 0.015 0.000 0.218 237 A C 2.194 179.708 177.584 -0.116 0.000 1.181 237 A CA 2.169 54.127 52.037 -0.133 0.000 0.627 237 A CB -0.511 18.483 19.000 -0.010 0.000 0.818 237 A HN 0.615 nan 8.150 nan 0.000 0.445 238 E N -0.838 119.350 120.200 -0.019 0.000 2.051 238 E HA -0.076 4.283 4.350 0.015 0.000 0.192 238 E C 2.198 178.638 176.600 -0.266 0.000 0.991 238 E CA 0.832 57.216 56.400 -0.027 0.000 0.799 238 E CB -0.422 29.357 29.700 0.130 0.000 0.748 238 E HN 0.593 nan 8.360 nan 0.000 0.449 239 G N 1.092 109.736 108.800 -0.260 0.000 2.491 239 G HA2 -0.291 3.678 3.960 0.015 0.000 0.218 239 G HA3 -0.291 3.678 3.960 0.015 0.000 0.218 239 G C 1.462 176.184 174.900 -0.296 0.000 1.180 239 G CA 1.042 45.923 45.100 -0.365 0.000 0.774 239 G HN 0.099 nan 8.290 nan 0.000 0.562 240 M N 1.086 120.460 119.600 -0.377 0.000 2.229 240 M HA 0.029 4.518 4.480 0.015 0.000 0.264 240 M C 2.817 178.814 176.300 -0.505 0.000 1.063 240 M CA 1.130 56.036 55.300 -0.657 0.000 1.114 240 M CB -1.583 30.078 32.600 -1.564 0.000 1.387 240 M HN 0.288 nan 8.290 nan 0.000 0.420 241 G N -1.389 107.239 108.800 -0.288 0.000 2.422 241 G HA2 -0.270 3.699 3.960 0.015 0.000 0.218 241 G HA3 -0.270 3.699 3.960 0.015 0.000 0.218 241 G C 1.544 176.422 174.900 -0.036 0.000 1.146 241 G CA 0.505 45.567 45.100 -0.063 0.000 0.769 241 G HN 0.443 nan 8.290 nan 0.000 0.547 242 Y N 1.190 121.365 120.300 -0.208 0.000 2.114 242 Y HA -0.042 4.517 4.550 0.015 0.000 0.284 242 Y C 2.630 178.508 175.900 -0.035 0.000 1.143 242 Y CA 1.347 59.362 58.100 -0.141 0.000 1.135 242 Y CB -0.247 38.036 38.460 -0.295 0.000 0.980 242 Y HN 0.086 nan 8.280 nan 0.000 0.499 243 L N 0.193 121.502 121.223 0.144 0.000 2.043 243 L HA -0.272 4.077 4.340 0.015 0.000 0.212 243 L C 2.544 179.514 176.870 0.166 0.000 1.075 243 L CA 2.121 57.091 54.840 0.216 0.000 0.752 243 L CB -0.734 41.460 42.059 0.226 0.000 0.891 243 L HN 0.359 nan 8.230 nan 0.000 0.432 244 E N 0.254 120.479 120.200 0.042 0.000 2.077 244 E HA -0.229 4.130 4.350 0.015 0.000 0.193 244 E C 2.308 178.803 176.600 -0.175 0.000 0.989 244 E CA 1.491 57.819 56.400 -0.120 0.000 0.800 244 E CB 0.060 29.672 29.700 -0.147 0.000 0.746 244 E HN 0.488 nan 8.360 nan 0.000 0.452 245 S N 0.346 115.962 115.700 -0.140 0.000 2.400 245 S HA -0.151 4.328 4.470 0.015 0.000 0.232 245 S C 1.650 176.144 174.600 -0.176 0.000 1.025 245 S CA 1.100 59.207 58.200 -0.156 0.000 0.993 245 S CB -0.177 62.922 63.200 -0.168 0.000 0.808 245 S HN 0.162 nan 8.310 nan 0.000 0.478 246 K N 0.505 120.791 120.400 -0.190 0.000 2.417 246 K HA 0.270 4.599 4.320 0.015 0.000 0.196 246 K C 0.069 176.476 176.600 -0.322 0.000 1.023 246 K CA -0.093 56.048 56.287 -0.244 0.000 1.122 246 K CB 0.082 32.473 32.500 -0.181 0.000 0.850 246 K HN 0.328 nan 8.250 nan 0.000 0.521 247 R N -0.588 119.846 120.500 -0.110 0.000 3.878 247 R HA -0.161 4.188 4.340 0.015 0.000 0.330 247 R C -0.794 175.496 176.300 -0.017 0.000 1.186 247 R CA 0.549 56.661 56.100 0.021 0.000 0.885 247 R CB -2.282 27.961 30.300 -0.096 0.000 1.377 247 R HN 0.027 nan 8.270 nan 0.000 0.523 248 F N 1.725 121.780 119.950 0.175 0.000 2.396 248 F HA 0.397 4.934 4.527 0.016 0.000 0.343 248 F C 1.391 177.316 175.800 0.209 0.000 1.104 248 F CA -1.019 57.055 58.000 0.123 0.000 1.161 248 F CB 0.728 39.774 39.000 0.078 0.000 1.146 248 F HN 0.012 nan 8.300 nan 0.000 0.522 249 I N 0.907 121.672 120.570 0.325 0.000 2.378 249 I HA 0.337 4.516 4.170 0.015 0.000 0.291 249 I C 0.811 177.091 176.117 0.272 0.000 0.992 249 I CA -0.605 60.863 61.300 0.280 0.000 1.154 249 I CB 1.558 39.651 38.000 0.154 0.000 1.315 249 I HN 0.647 nan 8.210 nan 0.000 0.448 250 H N 7.065 126.270 119.070 0.225 0.000 2.333 250 H HA 0.035 4.600 4.556 0.015 0.000 0.302 250 H C 0.859 176.246 175.328 0.097 0.000 1.075 250 H CA 2.036 58.179 56.048 0.159 0.000 1.348 250 H CB 0.401 30.250 29.762 0.144 0.000 1.393 250 H HN 0.838 nan 8.280 nan 0.000 0.509 251 R N -0.701 120.006 120.500 0.345 0.000 3.840 251 R HA -0.187 4.162 4.340 0.015 0.000 0.464 251 R C -0.375 176.058 176.300 0.222 0.000 0.986 251 R CA 1.265 57.483 56.100 0.195 0.000 1.305 251 R CB -1.622 28.499 30.300 -0.297 0.000 1.950 251 R HN 0.372 nan 8.270 nan 0.000 0.526 252 D N 0.108 120.754 120.400 0.411 0.000 2.914 252 D HA 0.174 4.824 4.640 0.015 0.000 0.349 252 D C -1.047 175.400 176.300 0.245 0.000 1.540 252 D CA -0.371 53.786 54.000 0.261 0.000 0.778 252 D CB 0.434 41.279 40.800 0.075 0.000 1.213 252 D HN 0.076 nan 8.370 nan 0.000 0.451 253 L N 1.316 122.661 121.223 0.203 0.000 2.331 253 L HA 0.787 5.136 4.340 0.015 0.000 0.278 253 L C -0.536 176.377 176.870 0.073 0.000 1.106 253 L CA 0.164 54.973 54.840 -0.051 0.000 0.824 253 L CB 0.997 43.008 42.059 -0.080 0.000 1.142 253 L HN 0.144 nan 8.230 nan 0.000 0.443 254 A N 3.586 126.397 122.820 -0.015 0.000 2.599 254 A HA 0.706 5.035 4.320 0.015 0.000 0.290 254 A C 0.484 178.115 177.584 0.077 0.000 1.101 254 A CA -0.133 51.932 52.037 0.046 0.000 0.674 254 A CB 0.518 19.249 19.000 -0.448 0.000 1.277 254 A HN 1.037 nan 8.150 nan 0.000 0.419 255 A N 0.542 123.478 122.820 0.194 0.000 1.940 255 A HA -0.173 4.156 4.320 0.015 0.000 0.219 255 A C 1.938 179.534 177.584 0.020 0.000 1.176 255 A CA 2.115 54.212 52.037 0.100 0.000 0.631 255 A CB -0.704 18.377 19.000 0.134 0.000 0.814 255 A HN 1.106 nan 8.150 nan 0.000 0.446 256 R N -0.210 120.297 120.500 0.012 0.000 2.249 256 R HA -0.080 4.269 4.340 0.015 0.000 0.230 256 R C 1.089 177.349 176.300 -0.066 0.000 1.121 256 R CA 1.550 57.637 56.100 -0.022 0.000 0.997 256 R CB -0.717 29.567 30.300 -0.026 0.000 0.867 256 R HN 0.532 nan 8.270 nan 0.000 0.465 257 N N 0.299 118.942 118.700 -0.095 0.000 2.494 257 N HA -0.011 4.738 4.740 0.015 0.000 0.182 257 N C -0.435 174.978 175.510 -0.161 0.000 1.076 257 N CA 0.385 53.344 53.050 -0.152 0.000 0.908 257 N CB 0.178 38.546 38.487 -0.197 0.000 0.967 257 N HN 0.101 nan 8.380 nan 0.000 0.449 258 L N 1.833 122.985 121.223 -0.118 0.000 2.265 258 L HA 0.369 4.718 4.340 0.015 0.000 0.288 258 L C -0.153 176.641 176.870 -0.127 0.000 1.058 258 L CA 0.031 54.800 54.840 -0.118 0.000 0.809 258 L CB 0.898 42.900 42.059 -0.096 0.000 1.179 258 L HN -0.085 nan 8.230 nan 0.000 0.429 259 L N 4.524 125.667 121.223 -0.133 0.000 2.346 259 L HA 0.481 4.830 4.340 0.015 0.000 0.276 259 L C -0.391 176.401 176.870 -0.131 0.000 1.006 259 L CA -0.586 54.181 54.840 -0.120 0.000 0.817 259 L CB 1.964 43.955 42.059 -0.114 0.000 1.272 259 L HN 0.344 nan 8.230 nan 0.000 0.421 260 L N 2.774 123.930 121.223 -0.112 0.000 2.268 260 L HA 0.280 4.629 4.340 0.015 0.000 0.289 260 L C 1.104 177.936 176.870 -0.063 0.000 1.064 260 L CA -0.060 54.712 54.840 -0.114 0.000 0.824 260 L CB 1.612 43.637 42.059 -0.057 0.000 1.202 260 L HN 0.907 nan 8.230 nan 0.000 0.433 261 A N 3.207 125.989 122.820 -0.064 0.000 1.854 261 A HA -0.011 4.318 4.320 0.015 0.000 0.214 261 A C 1.059 178.635 177.584 -0.012 0.000 1.192 261 A CA 1.677 53.696 52.037 -0.030 0.000 0.611 261 A CB -0.088 18.896 19.000 -0.025 0.000 0.832 261 A HN 0.686 nan 8.150 nan 0.000 0.442 262 T N -5.865 108.684 114.554 -0.009 0.000 2.804 262 T HA 0.475 4.834 4.350 0.015 0.000 0.290 262 T C 0.500 175.224 174.700 0.040 0.000 1.099 262 T CA -0.734 61.373 62.100 0.012 0.000 1.011 262 T CB 0.918 69.796 68.868 0.016 0.000 1.291 262 T HN 0.064 nan 8.240 nan 0.000 0.523 263 R N 0.446 120.981 120.500 0.057 0.000 2.193 263 R HA -0.016 4.333 4.340 0.015 0.000 0.229 263 R C 0.328 176.770 176.300 0.237 0.000 1.110 263 R CA 1.173 57.346 56.100 0.121 0.000 0.988 263 R CB -0.594 29.717 30.300 0.018 0.000 0.871 263 R HN 0.647 nan 8.270 nan 0.000 0.458 264 D N -0.592 119.905 120.400 0.162 0.000 2.369 264 D HA 0.142 4.791 4.640 0.015 0.000 0.211 264 D C 0.120 176.529 176.300 0.182 0.000 1.077 264 D CA 0.146 54.265 54.000 0.198 0.000 0.842 264 D CB 0.736 41.597 40.800 0.101 0.000 0.947 264 D HN 0.018 nan 8.370 nan 0.000 0.509 265 L N 1.273 122.542 121.223 0.076 0.000 2.491 265 L HA 0.333 4.682 4.340 0.015 0.000 0.267 265 L C -1.335 175.459 176.870 -0.126 0.000 0.971 265 L CA -0.600 54.239 54.840 -0.003 0.000 0.857 265 L CB 1.879 43.940 42.059 0.003 0.000 1.226 265 L HN -0.352 nan 8.230 nan 0.000 0.408 266 V N 4.392 124.198 119.914 -0.179 0.000 2.539 266 V HA 0.461 4.590 4.120 0.015 0.000 0.292 266 V C -0.247 175.792 176.094 -0.091 0.000 1.045 266 V CA -0.539 61.627 62.300 -0.225 0.000 0.945 266 V CB 1.961 33.593 31.823 -0.318 0.000 0.993 266 V HN 0.645 nan 8.190 nan 0.000 0.464 267 K N 3.962 124.309 120.400 -0.088 0.000 2.378 267 K HA 0.631 4.960 4.320 0.015 0.000 0.252 267 K C -1.061 175.502 176.600 -0.063 0.000 0.931 267 K CA -0.512 55.750 56.287 -0.042 0.000 0.794 267 K CB 2.362 34.841 32.500 -0.034 0.000 1.181 267 K HN 0.506 nan 8.250 nan 0.000 0.425 268 I N 1.806 122.355 120.570 -0.035 0.000 2.519 268 I HA 0.329 4.508 4.170 0.015 0.000 0.287 268 I C 0.778 176.786 176.117 -0.182 0.000 1.047 268 I CA 0.038 61.265 61.300 -0.122 0.000 1.381 268 I CB 1.157 39.093 38.000 -0.107 0.000 1.417 268 I HN 0.694 nan 8.210 nan 0.000 0.540 269 G N 2.508 111.087 108.800 -0.367 0.000 2.818 269 G HA2 0.453 4.422 3.960 0.015 0.000 0.286 269 G HA3 0.453 4.422 3.960 0.015 0.000 0.286 269 G C -1.166 173.362 174.900 -0.619 0.000 1.364 269 G CA -0.385 44.461 45.100 -0.424 0.000 0.938 269 G HN 0.627 nan 8.290 nan 0.000 0.490 270 D N -1.639 118.496 120.400 -0.442 0.000 4.353 270 D HA -0.172 4.477 4.640 0.015 0.000 0.242 270 D C -0.427 175.613 176.300 -0.433 0.000 1.063 270 D CA 0.383 54.209 54.000 -0.290 0.000 1.224 270 D CB -1.072 39.626 40.800 -0.169 0.000 0.831 270 D HN 0.279 nan 8.370 nan 0.000 0.405 271 F N 0.685 120.559 119.950 -0.127 0.000 2.708 271 F HA 0.379 4.915 4.527 0.014 0.000 0.300 271 F C 2.232 177.874 175.800 -0.264 0.000 1.118 271 F CA 0.001 57.839 58.000 -0.270 0.000 1.307 271 F CB 0.722 39.582 39.000 -0.233 0.000 0.986 271 F HN 0.377 nan 8.300 nan 0.000 0.522 272 G N -0.070 108.683 108.800 -0.078 0.000 2.501 272 G HA2 -0.173 3.796 3.960 0.015 0.000 0.220 272 G HA3 -0.173 3.796 3.960 0.015 0.000 0.220 272 G C 1.280 176.123 174.900 -0.095 0.000 1.114 272 G CA 0.877 45.944 45.100 -0.055 0.000 0.757 272 G HN 0.266 nan 8.290 nan 0.000 0.559 273 L N -0.674 120.444 121.223 -0.174 0.000 2.858 273 L HA 0.492 4.841 4.340 0.015 0.000 0.251 273 L C 0.919 177.676 176.870 -0.188 0.000 1.149 273 L CA -0.418 54.315 54.840 -0.179 0.000 0.955 273 L CB 0.186 42.125 42.059 -0.201 0.000 1.289 273 L HN 0.195 nan 8.230 nan 0.000 0.542 274 M N 0.844 120.328 119.600 -0.194 0.000 2.245 274 M HA 0.222 4.711 4.480 0.015 0.000 0.344 274 M C -0.442 175.833 176.300 -0.041 0.000 1.170 274 M CA 0.641 55.870 55.300 -0.119 0.000 1.135 274 M CB 0.225 32.756 32.600 -0.114 0.000 1.574 274 M HN -0.007 nan 8.290 nan 0.000 0.452 275 R N 3.261 123.786 120.500 0.041 0.000 2.673 275 R HA 0.569 4.918 4.340 0.015 0.000 0.281 275 R C -1.267 175.123 176.300 0.150 0.000 0.991 275 R CA -0.775 55.334 56.100 0.014 0.000 0.896 275 R CB 1.818 31.995 30.300 -0.205 0.000 1.201 275 R HN 0.843 nan 8.270 nan 0.000 0.457 276 A N 3.409 126.284 122.820 0.091 0.000 2.409 276 A HA 0.324 4.653 4.320 0.015 0.000 0.262 276 A C 0.303 177.800 177.584 -0.145 0.000 1.113 276 A CA -0.364 51.603 52.037 -0.118 0.000 0.790 276 A CB 0.192 19.050 19.000 -0.236 0.000 1.046 276 A HN 0.637 nan 8.150 nan 0.000 0.496 277 L N 4.317 125.458 121.223 -0.138 0.000 2.418 277 L HA 0.168 4.517 4.340 0.015 0.000 0.274 277 L C -1.770 175.044 176.870 -0.094 0.000 1.135 277 L CA -1.510 53.271 54.840 -0.098 0.000 0.870 277 L CB 0.515 42.519 42.059 -0.091 0.000 1.154 277 L HN 0.515 nan 8.230 nan 0.000 0.462 278 P HA -0.114 nan 4.420 nan 0.000 0.266 278 P C 0.368 177.640 177.300 -0.048 0.000 1.186 278 P CA -0.072 62.999 63.100 -0.048 0.000 0.767 278 P CB 0.480 32.177 31.700 -0.005 0.000 0.820 279 Q N 1.980 121.751 119.800 -0.048 0.000 2.112 279 Q HA -0.190 4.159 4.340 0.015 0.000 0.206 279 Q C 0.810 176.790 176.000 -0.033 0.000 0.987 279 Q CA 1.756 57.533 55.803 -0.044 0.000 0.858 279 Q CB -0.377 28.337 28.738 -0.040 0.000 0.905 279 Q HN 0.434 nan 8.270 nan 0.000 0.420 280 N N 1.037 119.722 118.700 -0.026 0.000 2.313 280 N HA 0.016 4.765 4.740 0.015 0.000 0.207 280 N C -0.789 174.700 175.510 -0.035 0.000 1.141 280 N CA 0.206 53.242 53.050 -0.023 0.000 0.830 280 N CB 0.453 38.932 38.487 -0.013 0.000 1.008 280 N HN 0.109 nan 8.380 nan 0.000 0.481 281 D N -0.390 119.982 120.400 -0.046 0.000 2.756 281 D HA 0.122 4.771 4.640 0.015 0.000 0.226 281 D C -0.127 176.106 176.300 -0.110 0.000 1.186 281 D CA -0.389 53.563 54.000 -0.079 0.000 0.845 281 D CB 1.797 42.580 40.800 -0.030 0.000 1.610 281 D HN 0.007 nan 8.370 nan 0.000 0.465 282 D N -0.509 119.750 120.400 -0.236 0.000 2.479 282 D HA 0.035 4.684 4.640 0.015 0.000 0.216 282 D C 0.038 176.223 176.300 -0.192 0.000 1.110 282 D CA 0.509 54.384 54.000 -0.209 0.000 0.841 282 D CB 0.028 40.726 40.800 -0.170 0.000 1.040 282 D HN 0.460 nan 8.370 nan 0.000 0.505 283 H N -1.961 117.145 119.070 0.060 0.000 2.771 283 H HA 0.663 5.228 4.556 0.015 0.000 0.367 283 H C -1.642 173.788 175.328 0.170 0.000 1.172 283 H CA -1.205 54.897 56.048 0.090 0.000 1.186 283 H CB 1.165 30.961 29.762 0.057 0.000 1.790 283 H HN -0.043 nan 8.280 nan 0.000 0.556 284 Y N 0.470 120.899 120.300 0.214 0.000 2.477 284 Y HA 0.524 5.083 4.550 0.016 0.000 0.347 284 Y C -1.608 174.408 175.900 0.193 0.000 0.981 284 Y CA -1.241 56.953 58.100 0.157 0.000 1.033 284 Y CB 1.776 40.292 38.460 0.093 0.000 1.245 284 Y HN 0.619 nan 8.280 nan 0.000 0.455 285 V N 7.439 126.849 119.914 -0.838 0.000 2.350 285 V HA 0.277 4.406 4.120 0.015 0.000 0.276 285 V C 0.285 176.004 176.094 -0.625 0.000 1.028 285 V CA -0.662 61.343 62.300 -0.490 0.000 0.860 285 V CB 1.079 32.719 31.823 -0.304 0.000 0.990 285 V HN 0.908 nan 8.190 nan 0.000 0.453 286 M N 4.579 124.098 119.600 -0.135 0.000 2.243 286 M HA 0.259 4.748 4.480 0.015 0.000 0.341 286 M C 0.173 176.424 176.300 -0.082 0.000 1.130 286 M CA -0.407 54.851 55.300 -0.069 0.000 1.162 286 M CB 0.622 33.185 32.600 -0.062 0.000 1.497 286 M HN 0.618 nan 8.290 nan 0.000 0.456 287 Q N 3.357 123.101 119.800 -0.094 0.000 2.330 287 Q HA -0.023 4.326 4.340 0.015 0.000 0.279 287 Q C 0.773 176.667 176.000 -0.176 0.000 1.024 287 Q CA -0.021 55.707 55.803 -0.124 0.000 0.900 287 Q CB 0.048 28.662 28.738 -0.206 0.000 1.221 287 Q HN 0.681 nan 8.270 nan 0.000 0.396 288 E N 2.488 122.663 120.200 -0.040 0.000 2.401 288 E HA -0.236 4.123 4.350 0.015 0.000 0.199 288 E C 0.848 177.459 176.600 0.018 0.000 1.023 288 E CA 1.551 57.953 56.400 0.005 0.000 0.859 288 E CB -0.569 29.159 29.700 0.047 0.000 0.780 288 E HN 0.840 nan 8.360 nan 0.000 0.523 289 H N -0.701 118.381 119.070 0.019 0.000 2.536 289 H HA 0.347 4.912 4.556 0.015 0.000 0.276 289 H C 1.378 176.707 175.328 0.001 0.000 1.019 289 H CA -0.064 55.991 56.048 0.012 0.000 1.159 289 H CB 0.039 29.807 29.762 0.010 0.000 1.373 289 H HN 0.006 nan 8.280 nan 0.000 0.584 290 R N 0.342 120.697 120.500 -0.242 0.000 2.290 290 R HA 0.043 4.392 4.340 0.015 0.000 0.197 290 R C 0.226 176.464 176.300 -0.105 0.000 0.913 290 R CA 0.058 56.042 56.100 -0.194 0.000 1.040 290 R CB 0.305 30.445 30.300 -0.266 0.000 0.992 290 R HN 0.090 nan 8.270 nan 0.000 0.500 291 K N 1.716 122.071 120.400 -0.076 0.000 3.451 291 K HA -0.118 4.211 4.320 0.015 0.000 0.273 291 K C -0.685 175.814 176.600 -0.168 0.000 0.944 291 K CA 0.346 56.570 56.287 -0.104 0.000 0.734 291 K CB -2.017 30.440 32.500 -0.071 0.000 1.437 291 K HN 0.157 nan 8.250 nan 0.000 0.454 292 V N -0.211 119.623 119.914 -0.132 0.000 2.715 292 V HA 0.431 4.561 4.120 0.015 0.000 0.299 292 V C -1.622 174.341 176.094 -0.219 0.000 1.054 292 V CA -1.605 60.641 62.300 -0.091 0.000 1.077 292 V CB 0.439 32.334 31.823 0.119 0.000 0.972 292 V HN 0.351 nan 8.190 nan 0.000 0.484 293 P HA 0.212 nan 4.420 nan 0.000 0.264 293 P C 0.149 177.570 177.300 0.202 0.000 1.229 293 P CA -0.028 63.041 63.100 -0.052 0.000 0.780 293 P CB 0.089 31.744 31.700 -0.074 0.000 0.808 294 F N 2.573 122.688 119.950 0.275 0.000 2.120 294 F HA -0.212 4.325 4.527 0.016 0.000 0.300 294 F C 2.361 178.297 175.800 0.227 0.000 1.095 294 F CA 1.815 59.929 58.000 0.190 0.000 1.249 294 F CB -1.569 37.491 39.000 0.100 0.000 0.995 294 F HN 0.314 nan 8.300 nan 0.000 0.480 295 A N -1.572 121.568 122.820 0.534 0.000 2.209 295 A HA -0.100 4.229 4.320 0.015 0.000 0.212 295 A C 1.831 179.555 177.584 0.233 0.000 1.158 295 A CA 0.628 52.875 52.037 0.349 0.000 0.742 295 A CB -0.905 18.179 19.000 0.140 0.000 0.790 295 A HN 0.596 nan 8.150 nan 0.000 0.472 296 W N -1.486 119.989 121.300 0.292 0.000 3.107 296 W HA 0.175 4.845 4.660 0.016 0.000 0.293 296 W C -0.160 176.582 176.519 0.371 0.000 1.239 296 W CA -0.719 56.827 57.345 0.333 0.000 1.653 296 W CB -0.079 29.544 29.460 0.273 0.000 1.068 296 W HN 0.065 nan 8.180 nan 0.000 0.615 297 C N 1.666 121.205 119.300 0.398 0.000 2.527 297 C HA 0.605 5.074 4.460 0.015 0.000 0.396 297 C C 1.215 175.951 174.990 -0.423 0.000 1.289 297 C CA -0.704 58.370 59.018 0.093 0.000 2.047 297 C CB 0.070 27.850 27.740 0.067 0.000 2.568 297 C HN 0.206 nan 8.230 nan 0.000 0.573 298 A N 5.375 127.722 122.820 -0.789 0.000 2.492 298 A HA 0.248 4.577 4.320 0.015 0.000 0.236 298 A C -1.247 175.734 177.584 -1.005 0.000 1.078 298 A CA -0.363 50.786 52.037 -1.480 0.000 0.773 298 A CB -0.347 18.186 19.000 -0.777 0.000 1.023 298 A HN 0.717 nan 8.150 nan 0.000 0.504 299 P HA -0.131 nan 4.420 nan 0.000 0.217 299 P C 0.742 177.779 177.300 -0.437 0.000 1.150 299 P CA 1.675 64.412 63.100 -0.605 0.000 0.832 299 P CB 0.059 31.424 31.700 -0.557 0.000 0.787 300 E N -0.661 119.270 120.200 -0.447 0.000 2.153 300 E HA -0.099 4.260 4.350 0.015 0.000 0.194 300 E C 1.941 178.323 176.600 -0.363 0.000 0.988 300 E CA 1.238 57.432 56.400 -0.342 0.000 0.811 300 E CB -1.228 28.285 29.700 -0.311 0.000 0.746 300 E HN 0.178 nan 8.360 nan 0.000 0.466 301 S N 0.327 115.734 115.700 -0.488 0.000 2.406 301 S HA -0.014 4.465 4.470 0.015 0.000 0.228 301 S C 1.588 176.001 174.600 -0.312 0.000 1.020 301 S CA 0.388 58.215 58.200 -0.621 0.000 0.965 301 S CB -0.079 62.522 63.200 -0.998 0.000 0.798 301 S HN 0.075 nan 8.310 nan 0.000 0.488 302 L N 1.764 122.841 121.223 -0.243 0.000 2.109 302 L HA 0.090 4.439 4.340 0.015 0.000 0.207 302 L C 2.081 178.896 176.870 -0.092 0.000 1.086 302 L CA 1.684 56.464 54.840 -0.101 0.000 0.760 302 L CB -0.586 41.391 42.059 -0.136 0.000 0.910 302 L HN 0.172 nan 8.230 nan 0.000 0.437 303 K N -1.253 119.061 120.400 -0.144 0.000 2.044 303 K HA 0.016 4.345 4.320 0.015 0.000 0.204 303 K C 1.318 177.863 176.600 -0.091 0.000 1.045 303 K CA 1.661 57.880 56.287 -0.112 0.000 0.951 303 K CB -0.027 32.398 32.500 -0.125 0.000 0.738 303 K HN 0.426 nan 8.250 nan 0.000 0.443 304 T N -2.169 112.315 114.554 -0.116 0.000 3.200 304 T HA 0.267 4.626 4.350 0.015 0.000 0.284 304 T C -0.002 174.652 174.700 -0.076 0.000 1.009 304 T CA -0.566 61.478 62.100 -0.093 0.000 0.907 304 T CB 0.169 68.971 68.868 -0.110 0.000 1.120 304 T HN 0.156 nan 8.240 nan 0.000 0.534 305 R N 0.484 120.946 120.500 -0.064 0.000 3.758 305 R HA -0.120 4.229 4.340 0.015 0.000 0.299 305 R C -0.722 175.618 176.300 0.065 0.000 1.182 305 R CA 0.870 56.998 56.100 0.046 0.000 0.809 305 R CB -2.976 27.380 30.300 0.094 0.000 1.249 305 R HN 0.452 nan 8.270 nan 0.000 0.497 306 T N 1.283 115.751 114.554 -0.143 0.000 2.761 306 T HA 0.452 4.811 4.350 0.015 0.000 0.296 306 T C -0.026 174.528 174.700 -0.242 0.000 0.934 306 T CA 0.265 62.289 62.100 -0.125 0.000 1.091 306 T CB 0.276 69.008 68.868 -0.226 0.000 0.896 306 T HN 0.094 nan 8.240 nan 0.000 0.515 307 F N 1.715 121.689 119.950 0.040 0.000 2.561 307 F HA 0.691 5.228 4.527 0.016 0.000 0.321 307 F C 0.746 176.627 175.800 0.135 0.000 1.065 307 F CA -0.648 57.412 58.000 0.100 0.000 0.934 307 F CB 2.160 41.242 39.000 0.137 0.000 1.215 307 F HN 0.672 nan 8.300 nan 0.000 0.471 308 S N -0.707 115.168 115.700 0.290 0.000 2.703 308 S HA 0.303 4.782 4.470 0.015 0.000 0.273 308 S C 0.003 174.714 174.600 0.184 0.000 1.178 308 S CA -0.833 57.469 58.200 0.170 0.000 0.838 308 S CB 1.109 64.416 63.200 0.179 0.000 1.178 308 S HN 0.620 nan 8.310 nan 0.000 0.494 309 H N 0.446 119.660 119.070 0.241 0.000 2.387 309 H HA 0.091 4.656 4.556 0.015 0.000 0.299 309 H C 2.326 177.783 175.328 0.214 0.000 1.090 309 H CA 2.020 58.225 56.048 0.262 0.000 1.332 309 H CB -0.659 29.223 29.762 0.199 0.000 1.386 309 H HN 0.753 nan 8.280 nan 0.000 0.516 310 A N 0.778 123.758 122.820 0.266 0.000 1.968 310 A HA -0.128 4.202 4.320 0.015 0.000 0.217 310 A C 2.671 180.397 177.584 0.237 0.000 1.169 310 A CA 1.466 53.613 52.037 0.183 0.000 0.638 310 A CB -0.427 18.660 19.000 0.145 0.000 0.812 310 A HN 0.517 nan 8.150 nan 0.000 0.446 311 S N 0.251 116.091 115.700 0.234 0.000 2.383 311 S HA -0.175 4.304 4.470 0.015 0.000 0.227 311 S C 1.443 176.294 174.600 0.417 0.000 1.026 311 S CA 1.377 59.720 58.200 0.239 0.000 0.981 311 S CB -0.522 62.706 63.200 0.048 0.000 0.818 311 S HN 0.435 nan 8.310 nan 0.000 0.472 312 D N 1.787 122.465 120.400 0.464 0.000 2.133 312 D HA -0.063 4.586 4.640 0.015 0.000 0.195 312 D C 2.059 178.750 176.300 0.652 0.000 0.997 312 D CA 1.734 56.091 54.000 0.595 0.000 0.840 312 D CB -0.927 40.282 40.800 0.682 0.000 0.947 312 D HN 0.449 nan 8.370 nan 0.000 0.452 313 T N 0.232 115.001 114.554 0.360 0.000 2.684 313 T HA -0.186 4.173 4.350 0.015 0.000 0.267 313 T C 1.600 176.516 174.700 0.361 0.000 1.036 313 T CA 1.024 63.175 62.100 0.084 0.000 1.148 313 T CB -0.297 68.464 68.868 -0.179 0.000 0.863 313 T HN 0.342 nan 8.240 nan 0.000 0.436 314 W N 1.729 123.188 121.300 0.264 0.000 2.335 314 W HA -0.128 4.541 4.660 0.015 0.000 0.311 314 W C 1.917 178.720 176.519 0.473 0.000 1.213 314 W CA 1.309 58.876 57.345 0.369 0.000 1.274 314 W CB -0.620 29.003 29.460 0.272 0.000 1.148 314 W HN 0.313 nan 8.180 nan 0.000 0.498 315 M N -0.913 119.163 119.600 0.793 0.000 2.296 315 M HA -0.170 4.319 4.480 0.015 0.000 0.265 315 M C 2.177 178.829 176.300 0.587 0.000 1.064 315 M CA 1.568 57.297 55.300 0.715 0.000 1.109 315 M CB -0.953 32.026 32.600 0.633 0.000 1.396 315 M HN -0.090 nan 8.290 nan 0.000 0.430 316 F N 1.123 121.326 119.950 0.421 0.000 2.102 316 F HA -0.091 4.445 4.527 0.015 0.000 0.298 316 F C 2.231 178.177 175.800 0.244 0.000 1.105 316 F CA 1.787 59.995 58.000 0.348 0.000 1.239 316 F CB -0.597 38.685 39.000 0.469 0.000 0.991 316 F HN 0.094 nan 8.300 nan 0.000 0.474 317 G N 0.209 109.113 108.800 0.174 0.000 2.476 317 G HA2 -0.283 3.686 3.960 0.015 0.000 0.218 317 G HA3 -0.283 3.686 3.960 0.015 0.000 0.218 317 G C 1.668 176.689 174.900 0.202 0.000 1.164 317 G CA 1.495 46.504 45.100 -0.151 0.000 0.768 317 G HN 0.354 nan 8.290 nan 0.000 0.560 318 V N 0.914 121.110 119.914 0.469 0.000 2.343 318 V HA -0.187 3.942 4.120 0.015 0.000 0.247 318 V C 3.127 179.424 176.094 0.338 0.000 1.051 318 V CA 2.328 64.857 62.300 0.381 0.000 1.036 318 V CB -1.091 30.835 31.823 0.172 0.000 0.654 318 V HN 0.401 nan 8.190 nan 0.000 0.451 319 T N 0.431 115.160 114.554 0.291 0.000 2.746 319 T HA -0.167 4.192 4.350 0.015 0.000 0.267 319 T C 1.911 176.651 174.700 0.066 0.000 1.039 319 T CA 1.390 63.613 62.100 0.206 0.000 1.142 319 T CB -0.351 68.599 68.868 0.137 0.000 0.866 319 T HN 0.167 nan 8.240 nan 0.000 0.444 320 L N -0.189 120.976 121.223 -0.097 0.000 2.013 320 L HA -0.043 4.306 4.340 0.015 0.000 0.212 320 L C 2.085 179.072 176.870 0.195 0.000 1.073 320 L CA 1.529 56.345 54.840 -0.040 0.000 0.753 320 L CB -1.080 40.821 42.059 -0.263 0.000 0.890 320 L HN 0.458 nan 8.230 nan 0.000 0.432 321 W N 0.666 122.001 121.300 0.057 0.000 2.338 321 W HA -0.209 4.460 4.660 0.015 0.000 0.304 321 W C 2.517 179.065 176.519 0.048 0.000 1.212 321 W CA 1.987 59.394 57.345 0.103 0.000 1.264 321 W CB -0.047 29.517 29.460 0.174 0.000 1.142 321 W HN 0.219 nan 8.180 nan 0.000 0.512 322 E N -0.396 119.944 120.200 0.233 0.000 2.051 322 E HA -0.287 4.072 4.350 0.015 0.000 0.192 322 E C 2.193 178.713 176.600 -0.134 0.000 0.991 322 E CA 1.992 58.430 56.400 0.064 0.000 0.799 322 E CB -0.539 29.302 29.700 0.235 0.000 0.748 322 E HN 0.380 nan 8.360 nan 0.000 0.449 323 M N -0.335 119.200 119.600 -0.109 0.000 2.080 323 M HA -0.163 4.326 4.480 0.015 0.000 0.260 323 M C 1.694 177.623 176.300 -0.619 0.000 1.068 323 M CA 1.576 56.692 55.300 -0.308 0.000 1.109 323 M CB -0.262 32.177 32.600 -0.268 0.000 1.342 323 M HN 0.056 nan 8.290 nan 0.000 0.405 324 F N -0.152 119.522 119.950 -0.461 0.000 2.797 324 F HA 0.001 4.537 4.527 0.015 0.000 0.302 324 F C 2.304 177.709 175.800 -0.658 0.000 1.130 324 F CA 0.867 58.528 58.000 -0.564 0.000 1.387 324 F CB -0.372 38.423 39.000 -0.340 0.000 1.107 324 F HN 0.223 nan 8.300 nan 0.000 0.577 325 T N -4.902 109.300 114.554 -0.587 0.000 3.069 325 T HA 0.022 4.381 4.350 0.015 0.000 0.252 325 T C 0.102 174.656 174.700 -0.242 0.000 1.053 325 T CA -0.088 61.693 62.100 -0.532 0.000 0.964 325 T CB -0.815 67.489 68.868 -0.939 0.000 1.005 325 T HN 0.249 nan 8.240 nan 0.000 0.532 326 Y N 1.167 121.328 120.300 -0.233 0.000 3.477 326 Y HA -0.083 4.476 4.550 0.015 0.000 0.216 326 Y C 1.378 177.195 175.900 -0.138 0.000 1.296 326 Y CA 0.689 58.686 58.100 -0.173 0.000 1.535 326 Y CB -2.257 36.133 38.460 -0.117 0.000 1.482 326 Y HN 0.712 nan 8.280 nan 0.000 0.597 327 G N -0.345 108.409 108.800 -0.078 0.000 2.171 327 G HA2 -0.279 3.690 3.960 0.015 0.000 0.238 327 G HA3 -0.279 3.690 3.960 0.015 0.000 0.238 327 G C 0.176 175.091 174.900 0.025 0.000 1.039 327 G CA 0.065 45.163 45.100 -0.004 0.000 0.759 327 G HN 0.560 nan 8.290 nan 0.000 0.501 328 Q N -0.383 119.386 119.800 -0.053 0.000 2.524 328 Q HA 0.283 4.632 4.340 0.015 0.000 0.246 328 Q C 0.338 176.454 176.000 0.194 0.000 1.063 328 Q CA 0.191 56.005 55.803 0.018 0.000 0.945 328 Q CB 0.835 29.509 28.738 -0.107 0.000 1.292 328 Q HN 0.537 nan 8.270 nan 0.000 0.518 329 E N 2.615 122.949 120.200 0.222 0.000 2.115 329 E HA 0.217 4.576 4.350 0.015 0.000 0.282 329 E C -2.253 174.421 176.600 0.123 0.000 0.987 329 E CA -2.227 54.297 56.400 0.206 0.000 0.797 329 E CB 0.873 30.680 29.700 0.179 0.000 1.086 329 E HN 0.253 nan 8.360 nan 0.000 0.397 330 P HA -0.077 nan 4.420 nan 0.000 0.271 330 P C -0.851 176.187 177.300 -0.438 0.000 1.216 330 P CA 0.151 62.832 63.100 -0.699 0.000 0.771 330 P CB 0.096 31.194 31.700 -1.004 0.000 0.864 331 W N 0.365 121.467 121.300 -0.329 0.000 5.770 331 W HA -0.208 4.461 4.660 0.015 0.000 0.389 331 W C 0.663 177.138 176.519 -0.073 0.000 1.469 331 W CA -0.305 56.928 57.345 -0.187 0.000 0.975 331 W CB -2.240 27.108 29.460 -0.187 0.000 2.622 331 W HN 0.368 nan 8.180 nan 0.000 1.500 332 I N 1.306 121.941 120.570 0.109 0.000 2.752 332 I HA 0.244 4.423 4.170 0.015 0.000 0.289 332 I C 1.589 177.782 176.117 0.127 0.000 1.197 332 I CA 2.109 63.482 61.300 0.122 0.000 1.432 332 I CB 0.453 38.515 38.000 0.104 0.000 1.359 332 I HN 0.443 nan 8.210 nan 0.000 0.571 333 G N 5.559 114.432 108.800 0.122 0.000 2.199 333 G HA2 -0.242 3.727 3.960 0.015 0.000 0.254 333 G HA3 -0.242 3.727 3.960 0.015 0.000 0.254 333 G C -0.220 174.732 174.900 0.086 0.000 0.982 333 G CA -0.029 45.129 45.100 0.096 0.000 0.632 333 G HN 0.468 nan 8.290 nan 0.000 0.529 334 L N 1.641 122.927 121.223 0.104 0.000 2.357 334 L HA 0.589 4.938 4.340 0.015 0.000 0.273 334 L C 0.654 177.550 176.870 0.044 0.000 1.080 334 L CA -0.830 54.044 54.840 0.055 0.000 0.803 334 L CB 1.218 43.304 42.059 0.045 0.000 1.174 334 L HN 0.543 nan 8.230 nan 0.000 0.443 335 N N 0.269 118.957 118.700 -0.020 0.000 2.447 335 N HA 0.345 5.094 4.740 0.015 0.000 0.271 335 N C 1.006 176.394 175.510 -0.204 0.000 1.226 335 N CA -0.130 52.886 53.050 -0.057 0.000 0.980 335 N CB 0.214 38.661 38.487 -0.066 0.000 1.206 335 N HN 0.534 nan 8.380 nan 0.000 0.558 336 G N -0.714 107.805 108.800 -0.468 0.000 2.442 336 G HA2 -0.249 3.720 3.960 0.015 0.000 0.219 336 G HA3 -0.249 3.720 3.960 0.015 0.000 0.219 336 G C 1.228 175.826 174.900 -0.503 0.000 1.141 336 G CA 0.888 45.473 45.100 -0.859 0.000 0.763 336 G HN 0.547 nan 8.290 nan 0.000 0.554 337 S N 0.305 115.783 115.700 -0.371 0.000 2.368 337 S HA -0.106 4.373 4.470 0.015 0.000 0.224 337 S C 2.451 176.938 174.600 -0.189 0.000 1.029 337 S CA 1.467 59.523 58.200 -0.241 0.000 0.988 337 S CB -0.192 62.896 63.200 -0.187 0.000 0.838 337 S HN 0.564 nan 8.310 nan 0.000 0.462 338 Q N 0.524 120.209 119.800 -0.191 0.000 2.079 338 Q HA 0.010 4.359 4.340 0.015 0.000 0.200 338 Q C 2.100 177.949 176.000 -0.253 0.000 0.974 338 Q CA 1.224 56.926 55.803 -0.169 0.000 0.840 338 Q CB -0.336 28.318 28.738 -0.140 0.000 0.898 338 Q HN 0.490 nan 8.270 nan 0.000 0.430 339 I N 0.407 120.772 120.570 -0.343 0.000 2.163 339 I HA -0.291 3.888 4.170 0.015 0.000 0.243 339 I C 2.258 178.090 176.117 -0.476 0.000 1.085 339 I CA 0.801 61.758 61.300 -0.572 0.000 1.347 339 I CB -0.280 37.428 38.000 -0.486 0.000 1.044 339 I HN 0.226 nan 8.210 nan 0.000 0.408 340 L N 0.262 121.298 121.223 -0.312 0.000 2.012 340 L HA -0.296 4.053 4.340 0.015 0.000 0.210 340 L C 2.674 179.429 176.870 -0.191 0.000 1.073 340 L CA 2.041 56.738 54.840 -0.238 0.000 0.748 340 L CB -1.040 40.904 42.059 -0.191 0.000 0.891 340 L HN 0.302 nan 8.230 nan 0.000 0.431 341 H N 0.131 119.065 119.070 -0.227 0.000 2.352 341 H HA -0.189 4.376 4.556 0.015 0.000 0.299 341 H C 2.105 177.321 175.328 -0.187 0.000 1.097 341 H CA 2.224 58.165 56.048 -0.178 0.000 1.311 341 H CB 0.263 29.932 29.762 -0.155 0.000 1.377 341 H HN 0.422 nan 8.280 nan 0.000 0.504 342 K N 0.274 120.547 120.400 -0.213 0.000 2.026 342 K HA -0.115 4.214 4.320 0.015 0.000 0.208 342 K C 2.395 178.839 176.600 -0.259 0.000 1.048 342 K CA 1.796 57.919 56.287 -0.274 0.000 0.929 342 K CB -0.086 32.142 32.500 -0.454 0.000 0.713 342 K HN 0.465 nan 8.250 nan 0.000 0.439 343 I N -2.168 118.231 120.570 -0.286 0.000 3.030 343 I HA 0.001 4.180 4.170 0.015 0.000 0.270 343 I C 1.500 177.606 176.117 -0.019 0.000 1.211 343 I CA 1.320 62.553 61.300 -0.111 0.000 1.479 343 I CB 0.111 38.066 38.000 -0.075 0.000 1.105 343 I HN -0.056 nan 8.210 nan 0.000 0.447 344 D N 0.696 121.034 120.400 -0.104 0.000 2.525 344 D HA 0.010 4.659 4.640 0.015 0.000 0.248 344 D C 2.073 178.289 176.300 -0.139 0.000 1.000 344 D CA 0.566 54.546 54.000 -0.033 0.000 0.923 344 D CB 0.421 41.184 40.800 -0.062 0.000 1.101 344 D HN -0.006 nan 8.370 nan 0.000 0.493 345 K N 0.365 120.584 120.400 -0.300 0.000 2.202 345 K HA 0.148 4.477 4.320 0.015 0.000 0.201 345 K C 1.404 177.816 176.600 -0.313 0.000 1.051 345 K CA 0.640 56.700 56.287 -0.379 0.000 0.977 345 K CB 0.118 32.202 32.500 -0.694 0.000 0.792 345 K HN 0.286 nan 8.250 nan 0.000 0.469 346 E N 0.110 120.124 120.200 -0.310 0.000 2.472 346 E HA 0.086 4.446 4.350 0.015 0.000 0.196 346 E C 0.490 177.044 176.600 -0.077 0.000 1.033 346 E CA 0.218 56.519 56.400 -0.164 0.000 0.886 346 E CB 0.297 29.923 29.700 -0.123 0.000 0.944 346 E HN 0.366 nan 8.360 nan 0.000 0.492 347 G N 2.893 111.655 108.800 -0.064 0.000 2.296 347 G HA2 -0.358 3.611 3.960 0.015 0.000 0.282 347 G HA3 -0.358 3.611 3.960 0.015 0.000 0.282 347 G C 0.002 174.932 174.900 0.050 0.000 1.014 347 G CA 0.799 45.907 45.100 0.014 0.000 0.812 347 G HN 0.358 nan 8.290 nan 0.000 0.508 348 E N -0.295 119.926 120.200 0.034 0.000 2.390 348 E HA 0.498 4.857 4.350 0.015 0.000 0.261 348 E C 0.543 177.252 176.600 0.181 0.000 1.076 348 E CA -0.471 55.992 56.400 0.105 0.000 0.905 348 E CB 0.385 30.150 29.700 0.109 0.000 0.984 348 E HN 0.207 nan 8.360 nan 0.000 0.427 349 R N 2.408 123.025 120.500 0.195 0.000 2.771 349 R HA 0.366 4.716 4.340 0.015 0.000 0.274 349 R C -0.736 175.491 176.300 -0.121 0.000 0.987 349 R CA -0.948 55.184 56.100 0.053 0.000 0.908 349 R CB 0.864 31.222 30.300 0.096 0.000 1.213 349 R HN 0.561 nan 8.270 nan 0.000 0.468 350 L N 3.981 124.805 121.223 -0.665 0.000 2.514 350 L HA 0.113 4.462 4.340 0.015 0.000 0.280 350 L C -1.473 175.286 176.870 -0.184 0.000 1.223 350 L CA -0.923 53.350 54.840 -0.944 0.000 0.864 350 L CB 0.021 41.009 42.059 -1.784 0.000 1.118 350 L HN 0.269 nan 8.230 nan 0.000 0.494 351 P HA 0.081 nan 4.420 nan 0.000 0.276 351 P C -0.833 176.493 177.300 0.043 0.000 1.261 351 P CA -0.767 62.372 63.100 0.065 0.000 0.800 351 P CB 0.564 32.282 31.700 0.030 0.000 1.066 352 R N 1.500 121.690 120.500 -0.518 0.000 2.458 352 R HA 0.149 4.498 4.340 0.015 0.000 0.303 352 R C -1.900 174.233 176.300 -0.279 0.000 1.013 352 R CA -1.057 54.525 56.100 -0.863 0.000 1.026 352 R CB -0.770 28.921 30.300 -1.015 0.000 0.948 352 R HN 0.352 nan 8.270 nan 0.000 0.417 353 P HA -0.085 nan 4.420 nan 0.000 0.267 353 P C -1.043 176.180 177.300 -0.129 0.000 1.200 353 P CA -0.001 62.979 63.100 -0.200 0.000 0.772 353 P CB 0.547 32.082 31.700 -0.275 0.000 0.855 354 E N 2.649 122.798 120.200 -0.086 0.000 2.465 354 E HA -0.123 4.236 4.350 0.015 0.000 0.260 354 E C -0.154 176.447 176.600 0.001 0.000 0.980 354 E CA 0.195 56.573 56.400 -0.038 0.000 0.927 354 E CB -0.390 29.300 29.700 -0.017 0.000 0.934 354 E HN 0.403 nan 8.360 nan 0.000 0.459 355 D N 1.236 121.638 120.400 0.002 0.000 2.946 355 D HA -0.229 4.420 4.640 0.015 0.000 0.202 355 D C -0.338 175.986 176.300 0.041 0.000 1.068 355 D CA 1.048 55.067 54.000 0.032 0.000 1.011 355 D CB -1.961 38.883 40.800 0.074 0.000 1.105 355 D HN 0.468 nan 8.370 nan 0.000 0.425 356 C N 2.515 121.817 119.300 0.003 0.000 2.576 356 C HA 0.366 4.835 4.460 0.015 0.000 0.401 356 C C -1.813 173.147 174.990 -0.050 0.000 1.314 356 C CA -1.235 57.770 59.018 -0.021 0.000 1.855 356 C CB -0.094 27.587 27.740 -0.098 0.000 2.537 356 C HN 0.051 nan 8.230 nan 0.000 0.578 357 P HA 0.099 nan 4.420 nan 0.000 0.269 357 P C 0.329 177.605 177.300 -0.040 0.000 1.209 357 P CA 0.228 63.307 63.100 -0.034 0.000 0.776 357 P CB 0.521 32.207 31.700 -0.025 0.000 0.876 358 Q N 2.193 121.987 119.800 -0.010 0.000 2.062 358 Q HA -0.276 4.074 4.340 0.015 0.000 0.209 358 Q C 1.398 177.391 176.000 -0.011 0.000 0.996 358 Q CA 2.192 58.009 55.803 0.022 0.000 0.859 358 Q CB -1.173 27.575 28.738 0.016 0.000 0.920 358 Q HN 0.423 nan 8.270 nan 0.000 0.415 359 D N -0.775 119.599 120.400 -0.042 0.000 2.600 359 D HA -0.238 4.411 4.640 0.015 0.000 0.194 359 D C 1.673 177.898 176.300 -0.125 0.000 1.040 359 D CA 2.112 56.069 54.000 -0.071 0.000 0.871 359 D CB -0.321 40.450 40.800 -0.047 0.000 0.973 359 D HN 0.344 nan 8.370 nan 0.000 0.470 360 I N -0.574 119.894 120.570 -0.171 0.000 2.252 360 I HA -0.235 3.944 4.170 0.015 0.000 0.245 360 I C 2.272 178.227 176.117 -0.270 0.000 1.102 360 I CA 0.794 61.913 61.300 -0.302 0.000 1.385 360 I CB -1.135 36.495 38.000 -0.617 0.000 1.064 360 I HN 0.164 nan 8.210 nan 0.000 0.414 361 Y N 2.808 122.929 120.300 -0.298 0.000 2.293 361 Y HA -0.181 4.378 4.550 0.015 0.000 0.291 361 Y C 2.318 178.065 175.900 -0.255 0.000 1.137 361 Y CA 1.325 59.277 58.100 -0.247 0.000 1.202 361 Y CB -0.431 37.944 38.460 -0.141 0.000 0.990 361 Y HN 0.194 nan 8.280 nan 0.000 0.537 362 N N -0.209 118.295 118.700 -0.327 0.000 2.166 362 N HA -0.162 4.587 4.740 0.015 0.000 0.186 362 N C 2.006 177.229 175.510 -0.477 0.000 1.019 362 N CA 1.599 54.408 53.050 -0.402 0.000 0.856 362 N CB -0.579 37.748 38.487 -0.266 0.000 0.993 362 N HN 0.295 nan 8.380 nan 0.000 0.426 363 V N 1.635 121.299 119.914 -0.416 0.000 2.343 363 V HA -0.209 3.920 4.120 0.015 0.000 0.247 363 V C 2.310 178.103 176.094 -0.501 0.000 1.051 363 V CA 1.343 63.411 62.300 -0.386 0.000 1.036 363 V CB -0.450 31.246 31.823 -0.212 0.000 0.654 363 V HN 0.275 nan 8.190 nan 0.000 0.451 364 M N -0.553 118.652 119.600 -0.657 0.000 2.080 364 M HA -0.187 4.302 4.480 0.015 0.000 0.260 364 M C 2.241 177.623 176.300 -1.529 0.000 1.068 364 M CA 1.794 56.411 55.300 -1.139 0.000 1.109 364 M CB -0.704 31.236 32.600 -1.100 0.000 1.342 364 M HN 0.234 nan 8.290 nan 0.000 0.405 365 V N 0.417 119.683 119.914 -1.080 0.000 2.407 365 V HA -0.281 3.848 4.120 0.015 0.000 0.248 365 V C 2.224 178.050 176.094 -0.446 0.000 1.055 365 V CA 1.857 63.756 62.300 -0.668 0.000 1.049 365 V CB -0.859 30.620 31.823 -0.573 0.000 0.662 365 V HN 0.541 nan 8.190 nan 0.000 0.455 366 Q N -1.239 118.288 119.800 -0.455 0.000 2.167 366 Q HA -0.191 4.158 4.340 0.015 0.000 0.202 366 Q C 2.342 178.184 176.000 -0.263 0.000 0.970 366 Q CA 1.859 57.477 55.803 -0.308 0.000 0.855 366 Q CB -0.396 28.138 28.738 -0.340 0.000 0.911 366 Q HN 0.647 nan 8.270 nan 0.000 0.438 367 C N -0.462 118.585 119.300 -0.421 0.000 2.432 367 C HA -0.091 4.378 4.460 0.015 0.000 0.282 367 C C 1.273 176.121 174.990 -0.237 0.000 1.388 367 C CA -0.025 58.794 59.018 -0.331 0.000 1.777 367 C CB -0.800 26.678 27.740 -0.438 0.000 1.882 367 C HN 0.624 nan 8.230 nan 0.000 0.520 368 W N 1.221 122.278 121.300 -0.404 0.000 3.325 368 W HA 0.516 5.185 4.660 0.015 0.000 0.370 368 W C 0.926 177.384 176.519 -0.102 0.000 1.169 368 W CA -1.249 55.699 57.345 -0.661 0.000 1.874 368 W CB -1.301 27.646 29.460 -0.855 0.000 1.076 368 W HN 0.208 nan 8.180 nan 0.000 0.684 369 A N 0.823 123.748 122.820 0.175 0.000 2.546 369 A HA -0.081 4.248 4.320 0.015 0.000 0.243 369 A C 1.656 179.432 177.584 0.320 0.000 1.063 369 A CA 0.337 52.495 52.037 0.201 0.000 0.757 369 A CB -0.000 19.067 19.000 0.112 0.000 0.991 369 A HN 0.424 nan 8.150 nan 0.000 0.503 370 H N 2.714 121.917 119.070 0.222 0.000 2.265 370 H HA -0.099 4.466 4.556 0.015 0.000 0.295 370 H C 0.192 175.595 175.328 0.125 0.000 1.084 370 H CA 2.068 58.231 56.048 0.191 0.000 1.261 370 H CB 0.119 29.940 29.762 0.098 0.000 1.360 370 H HN 0.695 nan 8.280 nan 0.000 0.487 371 K N 1.342 121.863 120.400 0.202 0.000 2.350 371 K HA 0.073 4.402 4.320 0.015 0.000 0.279 371 K C -1.910 174.736 176.600 0.077 0.000 1.027 371 K CA -1.395 54.959 56.287 0.111 0.000 0.969 371 K CB 0.867 33.445 32.500 0.130 0.000 0.954 371 K HN 0.199 nan 8.250 nan 0.000 0.474 372 P HA -0.198 nan 4.420 nan 0.000 0.216 372 P C 0.319 177.670 177.300 0.084 0.000 1.150 372 P CA 1.344 64.487 63.100 0.071 0.000 0.837 372 P CB 0.226 31.960 31.700 0.056 0.000 0.786 373 E N -0.601 119.644 120.200 0.075 0.000 2.265 373 E HA -0.148 4.211 4.350 0.015 0.000 0.196 373 E C 1.260 177.897 176.600 0.060 0.000 0.996 373 E CA 0.988 57.429 56.400 0.068 0.000 0.832 373 E CB -0.912 28.825 29.700 0.061 0.000 0.756 373 E HN 0.319 nan 8.360 nan 0.000 0.491 374 D N 0.372 120.813 120.400 0.067 0.000 2.363 374 D HA -0.002 4.647 4.640 0.015 0.000 0.220 374 D C 0.040 176.369 176.300 0.048 0.000 0.994 374 D CA 0.334 54.368 54.000 0.058 0.000 0.890 374 D CB 0.081 40.920 40.800 0.066 0.000 0.906 374 D HN 0.098 nan 8.370 nan 0.000 0.530 375 R N 1.763 122.296 120.500 0.056 0.000 2.308 375 R HA 0.281 4.630 4.340 0.015 0.000 0.305 375 R C -2.110 174.191 176.300 0.002 0.000 1.053 375 R CA -1.406 54.714 56.100 0.033 0.000 0.957 375 R CB 0.668 31.010 30.300 0.069 0.000 1.022 375 R HN 0.008 nan 8.270 nan 0.000 0.461 376 P HA -0.050 nan 4.420 nan 0.000 0.270 376 P C -0.050 177.186 177.300 -0.106 0.000 1.223 376 P CA -0.232 62.873 63.100 0.009 0.000 0.785 376 P CB 0.544 32.317 31.700 0.121 0.000 0.923 377 T N -1.274 113.224 114.554 -0.093 0.000 2.766 377 T HA 0.111 4.470 4.350 0.015 0.000 0.295 377 T C 1.080 175.642 174.700 -0.229 0.000 1.024 377 T CA -0.070 61.936 62.100 -0.157 0.000 1.018 377 T CB -0.139 68.685 68.868 -0.073 0.000 1.002 377 T HN 0.135 nan 8.240 nan 0.000 0.532 378 F N 0.557 120.449 119.950 -0.097 0.000 2.234 378 F HA 0.018 4.555 4.527 0.016 0.000 0.299 378 F C 2.612 178.332 175.800 -0.133 0.000 1.087 378 F CA 0.712 58.614 58.000 -0.163 0.000 1.340 378 F CB -0.967 37.920 39.000 -0.189 0.000 1.031 378 F HN 0.349 nan 8.300 nan 0.000 0.500 379 V N 0.130 120.068 119.914 0.040 0.000 2.255 379 V HA -0.341 3.788 4.120 0.015 0.000 0.247 379 V C 2.649 178.691 176.094 -0.088 0.000 1.051 379 V CA 1.903 64.192 62.300 -0.019 0.000 1.018 379 V CB -1.514 30.289 31.823 -0.034 0.000 0.641 379 V HN 0.354 nan 8.190 nan 0.000 0.445 380 A N -0.209 122.531 122.820 -0.133 0.000 1.892 380 A HA -0.214 4.115 4.320 0.015 0.000 0.218 380 A C 2.254 179.683 177.584 -0.260 0.000 1.188 380 A CA 2.127 53.987 52.037 -0.296 0.000 0.631 380 A CB -0.703 18.163 19.000 -0.222 0.000 0.822 380 A HN 0.505 nan 8.150 nan 0.000 0.447 381 L N -1.206 120.010 121.223 -0.011 0.000 2.043 381 L HA -0.237 4.112 4.340 0.015 0.000 0.212 381 L C 2.903 179.843 176.870 0.117 0.000 1.075 381 L CA 1.702 56.622 54.840 0.133 0.000 0.752 381 L CB -0.501 41.561 42.059 0.005 0.000 0.891 381 L HN 0.436 nan 8.230 nan 0.000 0.432 382 R N 0.206 120.730 120.500 0.041 0.000 2.070 382 R HA -0.181 4.168 4.340 0.015 0.000 0.233 382 R C 1.890 178.208 176.300 0.029 0.000 1.137 382 R CA 2.059 58.193 56.100 0.057 0.000 0.945 382 R CB -0.354 29.968 30.300 0.037 0.000 0.845 382 R HN 0.375 nan 8.270 nan 0.000 0.430 383 D N -0.022 120.333 120.400 -0.075 0.000 2.092 383 D HA -0.188 4.461 4.640 0.015 0.000 0.193 383 D C 1.847 178.118 176.300 -0.048 0.000 0.994 383 D CA 1.280 55.206 54.000 -0.123 0.000 0.828 383 D CB -0.475 40.156 40.800 -0.282 0.000 0.963 383 D HN 0.140 nan 8.370 nan 0.000 0.450 384 F N 0.751 120.707 119.950 0.011 0.000 2.126 384 F HA -0.100 4.436 4.527 0.015 0.000 0.299 384 F C 2.504 178.310 175.800 0.010 0.000 1.096 384 F CA 0.580 58.579 58.000 -0.001 0.000 1.255 384 F CB -0.867 38.121 39.000 -0.020 0.000 0.997 384 F HN -0.041 nan 8.300 nan 0.000 0.479 385 L N -1.071 120.294 121.223 0.236 0.000 2.056 385 L HA -0.208 4.141 4.340 0.015 0.000 0.207 385 L C 2.520 179.467 176.870 0.128 0.000 1.078 385 L CA 0.776 55.717 54.840 0.169 0.000 0.749 385 L CB -0.646 41.540 42.059 0.212 0.000 0.901 385 L HN 0.147 nan 8.230 nan 0.000 0.433 386 L N -0.168 121.121 121.223 0.110 0.000 1.989 386 L HA -0.262 4.087 4.340 0.015 0.000 0.211 386 L C 2.486 179.399 176.870 0.072 0.000 1.071 386 L CA 1.635 56.524 54.840 0.082 0.000 0.749 386 L CB -0.336 41.757 42.059 0.058 0.000 0.890 386 L HN 0.333 nan 8.230 nan 0.000 0.431 387 E N -0.568 119.678 120.200 0.077 0.000 2.333 387 E HA -0.164 4.195 4.350 0.015 0.000 0.198 387 E C 1.458 178.098 176.600 0.066 0.000 1.007 387 E CA 0.881 57.324 56.400 0.072 0.000 0.845 387 E CB -0.043 29.714 29.700 0.095 0.000 0.766 387 E HN 0.479 nan 8.360 nan 0.000 0.507 388 A N 0.670 123.532 122.820 0.070 0.000 2.465 388 A HA 0.083 4.412 4.320 0.015 0.000 0.255 388 A C 0.526 178.136 177.584 0.045 0.000 1.274 388 A CA -0.317 51.745 52.037 0.041 0.000 0.920 388 A CB 0.211 19.222 19.000 0.018 0.000 1.033 388 A HN 0.077 nan 8.150 nan 0.000 0.516 389 Q N 1.587 121.423 119.800 0.060 0.000 2.267 389 Q HA 0.438 4.787 4.340 0.015 0.000 0.255 389 Q C -2.376 173.656 176.000 0.053 0.000 0.923 389 Q CA -1.643 54.201 55.803 0.068 0.000 0.925 389 Q CB 1.437 30.218 28.738 0.072 0.000 1.195 389 Q HN 0.358 nan 8.270 nan 0.000 0.417 390 P HA 0.358 nan 4.420 nan 0.000 0.293 390 P C -1.297 176.025 177.300 0.037 0.000 1.305 390 P CA -0.655 62.470 63.100 0.042 0.000 0.874 390 P CB 1.341 33.067 31.700 0.043 0.000 1.288 391 T N 0.967 115.537 114.554 0.028 0.000 2.728 391 T HA 0.353 4.712 4.350 0.015 0.000 0.296 391 T C 0.020 174.731 174.700 0.019 0.000 0.940 391 T CA -0.201 61.911 62.100 0.020 0.000 1.013 391 T CB -0.159 68.719 68.868 0.016 0.000 0.912 391 T HN 0.461 nan 8.240 nan 0.000 0.484 392 D N 0.000 120.409 120.400 0.014 0.000 6.856 392 D HA 0.000 4.649 4.640 0.015 0.000 0.175 392 D CA 0.000 54.009 54.000 0.014 0.000 0.868 392 D CB 0.000 40.809 40.800 0.014 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683