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 1gp1_1_B DATA FIRST_RESID 10 DATA SEQUENCE RTVYAFSARP LAGGEPFNLS SLRGKVLLIE NVASLXGTTV RDYTQMNDLQ DATA SEQUENCE RRLGPRGLVV LGFPCNQFGH QENAKNEEIL NCLKYVRPGG GFEPNFMLFE DATA SEQUENCE KCEVNGEKAH PLFAFLREVL PTPSDDATAL MTDPKFITWS PVCRNDVSWN DATA SEQUENCE FEKFLVGPDG VPVRRYSRRF LTIDIEPDIE TLLSQ 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.364 176.300 0.107 0.000 0.893 10 R CA 0.000 56.142 56.100 0.070 0.000 0.921 10 R CB 0.000 30.419 30.300 0.198 0.000 0.687 11 T N -2.448 112.023 114.554 -0.138 0.000 2.858 11 T HA 0.346 4.696 4.350 0.000 0.000 0.285 11 T C 1.304 175.732 174.700 -0.453 0.000 1.052 11 T CA -0.134 61.841 62.100 -0.208 0.000 1.009 11 T CB 1.352 69.968 68.868 -0.419 0.000 1.241 11 T HN 0.317 nan 8.240 nan 0.000 0.542 12 V N -1.306 118.419 119.914 -0.316 0.000 2.913 12 V HA 0.038 4.158 4.120 0.000 0.000 0.260 12 V C 1.742 177.768 176.094 -0.114 0.000 1.098 12 V CA 0.862 63.086 62.300 -0.126 0.000 1.121 12 V CB -1.850 29.970 31.823 -0.006 0.000 0.714 12 V HN 0.869 nan 8.190 nan 0.000 0.487 13 Y N 0.774 120.973 120.300 -0.167 0.000 2.632 13 Y HA 0.337 4.887 4.550 0.000 0.000 0.301 13 Y C 2.546 178.249 175.900 -0.328 0.000 1.172 13 Y CA 0.155 58.144 58.100 -0.185 0.000 1.328 13 Y CB -0.226 38.151 38.460 -0.138 0.000 1.016 13 Y HN 0.367 nan 8.280 nan 0.000 0.529 14 A N 0.012 122.545 122.820 -0.478 0.000 2.119 14 A HA 0.061 4.381 4.320 0.000 0.000 0.216 14 A C 0.221 177.304 177.584 -0.834 0.000 1.152 14 A CA 0.464 52.039 52.037 -0.769 0.000 0.708 14 A CB -0.509 17.729 19.000 -1.270 0.000 0.805 14 A HN 0.287 nan 8.150 nan 0.000 0.460 15 F N -0.482 119.401 119.950 -0.110 0.000 2.483 15 F HA 0.547 5.074 4.527 0.000 0.000 0.329 15 F C 0.729 176.526 175.800 -0.004 0.000 1.064 15 F CA -0.261 57.703 58.000 -0.060 0.000 0.986 15 F CB 1.827 40.776 39.000 -0.084 0.000 1.218 15 F HN 0.028 nan 8.300 nan 0.000 0.484 16 S N 0.943 116.808 115.700 0.275 0.000 2.599 16 S HA 0.957 5.428 4.470 0.000 0.000 0.287 16 S C -1.174 173.610 174.600 0.306 0.000 1.105 16 S CA -0.666 57.663 58.200 0.215 0.000 0.899 16 S CB 1.945 65.226 63.200 0.136 0.000 1.100 16 S HN 1.075 nan 8.310 nan 0.000 0.482 17 A N 1.599 124.585 122.820 0.277 0.000 2.539 17 A HA 0.806 5.126 4.320 0.000 0.000 0.296 17 A C -0.745 177.094 177.584 0.426 0.000 1.073 17 A CA -1.065 51.162 52.037 0.316 0.000 0.700 17 A CB 1.332 20.323 19.000 -0.015 0.000 1.296 17 A HN 0.848 nan 8.150 nan 0.000 0.405 18 R N 1.266 122.012 120.500 0.409 0.000 2.357 18 R HA 0.448 4.788 4.340 0.000 0.000 0.296 18 R C -2.608 173.934 176.300 0.404 0.000 1.052 18 R CA -1.623 54.689 56.100 0.353 0.000 0.988 18 R CB 0.748 31.188 30.300 0.233 0.000 1.025 18 R HN 0.428 nan 8.270 nan 0.000 0.469 19 P HA -0.033 nan 4.420 nan 0.000 0.271 19 P C 0.557 177.849 177.300 -0.014 0.000 1.218 19 P CA -0.322 62.768 63.100 -0.018 0.000 0.780 19 P CB 0.606 32.238 31.700 -0.114 0.000 0.901 20 L N 4.025 125.185 121.223 -0.104 0.000 1.997 20 L HA -0.280 4.060 4.340 0.000 0.000 0.216 20 L C 2.256 179.106 176.870 -0.033 0.000 1.074 20 L CA 2.733 57.541 54.840 -0.052 0.000 0.763 20 L CB -1.585 40.413 42.059 -0.101 0.000 0.890 20 L HN 0.472 nan 8.230 nan 0.000 0.434 21 A N -1.320 121.462 122.820 -0.064 0.000 2.070 21 A HA 0.307 4.627 4.320 0.000 0.000 0.220 21 A C 1.242 178.818 177.584 -0.013 0.000 1.159 21 A CA 1.065 53.076 52.037 -0.044 0.000 0.656 21 A CB -0.872 18.089 19.000 -0.065 0.000 0.800 21 A HN 0.891 nan 8.150 nan 0.000 0.453 22 G N -1.719 107.083 108.800 0.003 0.000 2.308 22 G HA2 0.497 4.457 3.960 0.000 0.000 0.182 22 G HA3 0.497 4.457 3.960 0.000 0.000 0.182 22 G C 0.171 175.094 174.900 0.039 0.000 1.488 22 G CA -0.301 44.812 45.100 0.022 0.000 1.144 22 G HN 1.202 nan 8.290 nan 0.000 0.608 23 G N 0.486 109.323 108.800 0.062 0.000 2.391 23 G HA2 0.398 4.358 3.960 0.000 0.000 0.231 23 G HA3 0.398 4.358 3.960 0.000 0.000 0.231 23 G C 0.313 175.263 174.900 0.082 0.000 1.107 23 G CA 1.155 46.310 45.100 0.091 0.000 0.863 23 G HN 1.552 nan 8.290 nan 0.000 0.482 24 E N 2.404 122.669 120.200 0.109 0.000 2.933 24 E HA 0.129 4.479 4.350 0.000 0.000 0.372 24 E C -2.880 173.818 176.600 0.164 0.000 1.011 24 E CA -1.245 55.221 56.400 0.111 0.000 0.704 24 E CB 1.140 30.897 29.700 0.095 0.000 1.423 24 E HN 0.353 nan 8.360 nan 0.000 0.420 25 P HA 0.032 nan 4.420 nan 0.000 0.261 25 P C -0.780 176.664 177.300 0.241 0.000 1.183 25 P CA 0.193 63.418 63.100 0.209 0.000 0.761 25 P CB -0.111 31.681 31.700 0.154 0.000 0.785 26 F N 4.289 124.344 119.950 0.175 0.000 2.404 26 F HA 0.288 4.815 4.527 0.000 0.000 0.358 26 F C 0.111 176.001 175.800 0.150 0.000 1.120 26 F CA -0.786 57.323 58.000 0.182 0.000 1.144 26 F CB 0.275 39.459 39.000 0.307 0.000 1.133 26 F HN 0.196 nan 8.300 nan 0.000 0.495 27 N N 5.906 124.359 118.700 -0.411 0.000 2.514 27 N HA 0.192 4.933 4.740 0.000 0.000 0.277 27 N C 0.364 175.572 175.510 -0.503 0.000 1.126 27 N CA -0.607 52.255 53.050 -0.313 0.000 0.978 27 N CB 1.017 39.355 38.487 -0.249 0.000 1.106 27 N HN 0.547 nan 8.380 nan 0.000 0.461 28 L N 1.501 122.633 121.223 -0.151 0.000 2.478 28 L HA -0.038 4.302 4.340 0.000 0.000 0.223 28 L C 2.022 178.925 176.870 0.055 0.000 1.140 28 L CA 1.014 55.868 54.840 0.023 0.000 0.842 28 L CB -0.890 41.281 42.059 0.187 0.000 0.953 28 L HN 0.727 nan 8.230 nan 0.000 0.452 29 S N -2.954 112.685 115.700 -0.102 0.000 2.515 29 S HA -0.089 4.381 4.470 0.000 0.000 0.231 29 S C 2.059 176.411 174.600 -0.414 0.000 0.987 29 S CA 0.906 58.900 58.200 -0.345 0.000 0.936 29 S CB -0.352 62.701 63.200 -0.245 0.000 0.766 29 S HN 0.337 nan 8.310 nan 0.000 0.528 30 S N 1.983 117.501 115.700 -0.303 0.000 2.399 30 S HA 0.132 4.603 4.470 0.000 0.000 0.231 30 S C 1.328 175.856 174.600 -0.120 0.000 1.022 30 S CA 0.993 59.060 58.200 -0.221 0.000 0.983 30 S CB -0.447 62.588 63.200 -0.275 0.000 0.803 30 S HN 0.542 nan 8.310 nan 0.000 0.480 31 L N 1.200 122.385 121.223 -0.064 0.000 2.645 31 L HA 0.192 4.532 4.340 0.000 0.000 0.234 31 L C 0.930 177.830 176.870 0.049 0.000 1.165 31 L CA -0.226 54.667 54.840 0.089 0.000 0.944 31 L CB -0.319 41.890 42.059 0.250 0.000 1.149 31 L HN 0.113 nan 8.230 nan 0.000 0.446 32 R N 0.966 121.342 120.500 -0.208 0.000 2.504 32 R HA 0.126 4.466 4.340 0.000 0.000 0.291 32 R C 1.151 177.456 176.300 0.009 0.000 0.974 32 R CA 1.197 57.188 56.100 -0.181 0.000 1.077 32 R CB 0.176 30.259 30.300 -0.362 0.000 0.926 32 R HN 0.366 nan 8.270 nan 0.000 0.407 33 G N 2.784 111.643 108.800 0.098 0.000 2.194 33 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 33 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 33 G C -0.300 174.655 174.900 0.092 0.000 0.987 33 G CA 0.118 45.266 45.100 0.080 0.000 0.635 33 G HN 0.507 nan 8.290 nan 0.000 0.520 34 K N 0.470 120.942 120.400 0.121 0.000 2.118 34 K HA 0.668 4.988 4.320 0.000 0.000 0.267 34 K C 0.415 177.090 176.600 0.126 0.000 0.991 34 K CA -0.449 55.910 56.287 0.121 0.000 0.916 34 K CB 1.719 34.305 32.500 0.143 0.000 1.041 34 K HN 0.126 nan 8.250 nan 0.000 0.455 35 V N 4.858 124.833 119.914 0.101 0.000 2.432 35 V HA 0.315 4.436 4.120 0.000 0.000 0.275 35 V C -0.089 176.067 176.094 0.104 0.000 1.043 35 V CA -0.664 61.692 62.300 0.094 0.000 0.925 35 V CB 0.533 32.399 31.823 0.072 0.000 0.985 35 V HN 0.495 nan 8.190 nan 0.000 0.466 36 L N 5.579 126.869 121.223 0.113 0.000 2.329 36 L HA 0.598 4.938 4.340 0.000 0.000 0.279 36 L C -0.729 176.211 176.870 0.117 0.000 1.014 36 L CA -0.734 54.184 54.840 0.129 0.000 0.814 36 L CB 1.797 43.949 42.059 0.155 0.000 1.257 36 L HN 0.448 nan 8.230 nan 0.000 0.424 37 L N 4.867 126.154 121.223 0.106 0.000 2.345 37 L HA 0.544 4.884 4.340 0.000 0.000 0.274 37 L C -0.701 176.249 176.870 0.135 0.000 0.999 37 L CA 0.056 54.953 54.840 0.094 0.000 0.849 37 L CB 1.036 43.105 42.059 0.017 0.000 1.220 37 L HN 0.380 nan 8.230 nan 0.000 0.422 38 I N 4.502 125.205 120.570 0.222 0.000 2.336 38 I HA 0.413 4.583 4.170 0.000 0.000 0.292 38 I C -0.149 176.212 176.117 0.407 0.000 0.991 38 I CA -0.428 61.070 61.300 0.329 0.000 1.227 38 I CB 1.373 39.528 38.000 0.258 0.000 1.366 38 I HN 0.583 nan 8.210 nan 0.000 0.466 39 E N 5.431 125.870 120.200 0.397 0.000 2.288 39 E HA 0.278 4.628 4.350 0.000 0.000 0.268 39 E C -1.109 175.722 176.600 0.385 0.000 0.885 39 E CA -0.978 55.635 56.400 0.355 0.000 0.767 39 E CB 2.158 31.981 29.700 0.206 0.000 1.220 39 E HN 0.553 nan 8.360 nan 0.000 0.427 40 N N 1.311 120.149 118.700 0.230 0.000 2.419 40 N HA 0.222 4.962 4.740 0.000 0.000 0.264 40 N C -0.225 175.094 175.510 -0.317 0.000 1.031 40 N CA -0.353 52.696 53.050 -0.002 0.000 0.951 40 N CB 1.562 39.958 38.487 -0.152 0.000 1.101 40 N HN 0.235 nan 8.380 nan 0.000 0.488 41 V N -0.916 118.826 119.914 -0.287 0.000 2.994 41 V HA 1.016 5.137 4.120 0.000 0.000 0.318 41 V C -0.178 175.692 176.094 -0.372 0.000 1.085 41 V CA -1.029 60.925 62.300 -0.577 0.000 0.998 41 V CB 1.127 32.897 31.823 -0.088 0.000 1.063 41 V HN 0.999 nan 8.190 nan 0.000 0.447 42 A N 1.554 124.196 122.820 -0.297 0.000 2.547 42 A HA 0.696 5.016 4.320 0.000 0.000 0.297 42 A C 0.365 178.100 177.584 0.252 0.000 1.056 42 A CA 0.068 52.109 52.037 0.008 0.000 0.688 42 A CB 1.613 20.571 19.000 -0.069 0.000 1.282 42 A HN 1.000 nan 8.150 nan 0.000 0.400 43 S N 0.556 116.363 115.700 0.179 0.000 2.436 43 S HA 0.156 4.627 4.470 0.000 0.000 0.228 43 S C 0.773 175.449 174.600 0.127 0.000 1.014 43 S CA 0.839 59.124 58.200 0.142 0.000 0.950 43 S CB -0.318 62.916 63.200 0.058 0.000 0.784 43 S HN 0.541 nan 8.310 nan 0.000 0.504 47 T N -1.572 113.023 114.554 0.068 0.000 3.129 47 T HA 0.233 4.584 4.350 0.000 0.000 0.267 47 T C 1.902 176.422 174.700 -0.299 0.000 1.018 47 T CA 1.291 63.330 62.100 -0.101 0.000 0.903 47 T CB 0.345 69.140 68.868 -0.120 0.000 1.067 47 T HN -0.057 nan 8.240 nan 0.000 0.549 48 T N 2.460 116.965 114.554 -0.083 0.000 2.607 48 T HA -0.140 4.210 4.350 0.000 0.000 0.267 48 T C 2.018 176.675 174.700 -0.072 0.000 1.049 48 T CA 1.831 63.935 62.100 0.008 0.000 1.162 48 T CB -0.600 68.378 68.868 0.182 0.000 0.863 48 T HN 0.296 nan 8.240 nan 0.000 0.424 49 V N 1.342 121.193 119.914 -0.105 0.000 2.332 49 V HA -0.186 3.934 4.120 0.000 0.000 0.248 49 V C 2.604 178.610 176.094 -0.146 0.000 1.055 49 V CA 1.895 64.101 62.300 -0.156 0.000 1.038 49 V CB -0.656 31.093 31.823 -0.123 0.000 0.651 49 V HN 0.363 nan 8.190 nan 0.000 0.450 50 R N -0.057 120.354 120.500 -0.150 0.000 2.073 50 R HA -0.175 4.166 4.340 0.000 0.000 0.234 50 R C 2.137 178.327 176.300 -0.183 0.000 1.134 50 R CA 2.039 58.051 56.100 -0.147 0.000 0.952 50 R CB -0.369 29.843 30.300 -0.145 0.000 0.850 50 R HN 0.538 nan 8.270 nan 0.000 0.433 51 D N -0.680 119.519 120.400 -0.335 0.000 2.144 51 D HA -0.174 4.466 4.640 0.000 0.000 0.200 51 D C 1.748 177.932 176.300 -0.193 0.000 0.978 51 D CA 1.250 55.021 54.000 -0.382 0.000 0.833 51 D CB -0.179 40.096 40.800 -0.875 0.000 0.961 51 D HN 0.317 nan 8.370 nan 0.000 0.470 52 Y N 1.196 121.394 120.300 -0.169 0.000 2.242 52 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 52 Y C 2.736 178.725 175.900 0.148 0.000 1.137 52 Y CA 1.137 59.269 58.100 0.053 0.000 1.181 52 Y CB -0.162 38.208 38.460 -0.150 0.000 0.989 52 Y HN -0.093 nan 8.280 nan 0.000 0.527 53 T N -0.285 114.354 114.554 0.143 0.000 2.708 53 T HA -0.222 4.128 4.350 0.000 0.000 0.266 53 T C 1.661 176.443 174.700 0.136 0.000 1.037 53 T CA 1.755 63.956 62.100 0.168 0.000 1.146 53 T CB -0.211 68.679 68.868 0.037 0.000 0.865 53 T HN 0.410 nan 8.240 nan 0.000 0.435 54 Q N -0.141 119.685 119.800 0.043 0.000 2.245 54 Q HA 0.187 4.527 4.340 0.000 0.000 0.201 54 Q C 2.300 178.293 176.000 -0.012 0.000 0.955 54 Q CA 0.697 56.500 55.803 0.001 0.000 0.870 54 Q CB -0.132 28.574 28.738 -0.052 0.000 0.945 54 Q HN 0.503 nan 8.270 nan 0.000 0.461 55 M N 0.304 119.888 119.600 -0.026 0.000 2.132 55 M HA -0.140 4.341 4.480 0.000 0.000 0.263 55 M C 1.528 177.846 176.300 0.029 0.000 1.065 55 M CA 1.057 56.279 55.300 -0.130 0.000 1.122 55 M CB -0.161 32.178 32.600 -0.435 0.000 1.365 55 M HN 0.160 nan 8.290 nan 0.000 0.411 56 N N 0.732 119.591 118.700 0.266 0.000 2.149 56 N HA -0.185 4.556 4.740 0.000 0.000 0.188 56 N C 1.276 176.883 175.510 0.162 0.000 1.019 56 N CA 1.499 54.742 53.050 0.321 0.000 0.857 56 N CB -0.349 38.357 38.487 0.365 0.000 0.997 56 N HN 0.308 nan 8.380 nan 0.000 0.426 57 D N 0.056 120.526 120.400 0.117 0.000 2.084 57 D HA -0.042 4.598 4.640 0.000 0.000 0.196 57 D C 2.022 178.346 176.300 0.041 0.000 0.985 57 D CA 0.854 54.895 54.000 0.067 0.000 0.826 57 D CB -0.209 40.619 40.800 0.048 0.000 0.978 57 D HN 0.175 nan 8.370 nan 0.000 0.456 58 L N -0.198 121.038 121.223 0.021 0.000 2.046 58 L HA -0.181 4.159 4.340 0.000 0.000 0.208 58 L C 2.643 179.524 176.870 0.018 0.000 1.077 58 L CA 1.218 56.060 54.840 0.004 0.000 0.747 58 L CB -0.550 41.492 42.059 -0.028 0.000 0.896 58 L HN 0.164 nan 8.230 nan 0.000 0.432 59 Q N 0.395 120.214 119.800 0.032 0.000 2.084 59 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 59 Q C 2.259 178.295 176.000 0.060 0.000 0.978 59 Q CA 1.668 57.507 55.803 0.060 0.000 0.844 59 Q CB -0.135 28.681 28.738 0.130 0.000 0.898 59 Q HN 0.240 nan 8.270 nan 0.000 0.426 60 R N -0.610 119.927 120.500 0.061 0.000 2.066 60 R HA -0.058 4.282 4.340 0.000 0.000 0.232 60 R C 2.275 178.594 176.300 0.032 0.000 1.131 60 R CA 1.528 57.654 56.100 0.043 0.000 0.955 60 R CB -0.030 30.294 30.300 0.041 0.000 0.851 60 R HN 0.192 nan 8.270 nan 0.000 0.432 61 R N -0.155 120.363 120.500 0.029 0.000 2.073 61 R HA -0.006 4.334 4.340 0.000 0.000 0.229 61 R C 2.093 178.406 176.300 0.022 0.000 1.120 61 R CA 1.171 57.284 56.100 0.022 0.000 0.967 61 R CB -0.032 30.279 30.300 0.018 0.000 0.862 61 R HN 0.279 nan 8.270 nan 0.000 0.436 62 L N -0.778 120.460 121.223 0.023 0.000 2.616 62 L HA 0.221 4.562 4.340 0.000 0.000 0.229 62 L C 2.213 179.102 176.870 0.031 0.000 1.110 62 L CA 0.016 54.871 54.840 0.025 0.000 0.884 62 L CB -0.111 41.961 42.059 0.021 0.000 1.115 62 L HN 0.260 nan 8.230 nan 0.000 0.481 63 G N 2.365 111.187 108.800 0.036 0.000 2.631 63 G HA2 -0.250 3.711 3.960 0.000 0.000 0.219 63 G HA3 -0.250 3.711 3.960 0.000 0.000 0.219 63 G C -0.529 174.394 174.900 0.038 0.000 1.214 63 G CA 1.046 46.172 45.100 0.043 0.000 0.785 63 G HN 0.286 nan 8.290 nan 0.000 0.596 64 P HA -0.086 nan 4.420 nan 0.000 0.218 64 P C 1.497 178.814 177.300 0.028 0.000 1.146 64 P CA 1.018 64.135 63.100 0.028 0.000 0.813 64 P CB -0.000 31.713 31.700 0.022 0.000 0.778 65 R N -1.784 118.734 120.500 0.030 0.000 2.388 65 R HA 0.325 4.665 4.340 0.000 0.000 0.247 65 R C 1.020 177.342 176.300 0.036 0.000 0.931 65 R CA 0.698 56.816 56.100 0.030 0.000 1.082 65 R CB 0.004 30.320 30.300 0.027 0.000 1.135 65 R HN 0.217 nan 8.270 nan 0.000 0.525 66 G N 1.087 109.913 108.800 0.043 0.000 2.192 66 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 66 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 66 G C -0.305 174.632 174.900 0.062 0.000 0.999 66 G CA -0.552 44.580 45.100 0.053 0.000 0.659 66 G HN 0.205 nan 8.290 nan 0.000 0.503 67 L N 1.914 123.170 121.223 0.055 0.000 2.331 67 L HA 0.715 5.055 4.340 0.000 0.000 0.278 67 L C 0.073 176.986 176.870 0.071 0.000 1.106 67 L CA -0.553 54.323 54.840 0.059 0.000 0.824 67 L CB 1.594 43.678 42.059 0.041 0.000 1.142 67 L HN 0.090 nan 8.230 nan 0.000 0.443 68 V N 6.079 126.047 119.914 0.090 0.000 2.444 68 V HA 0.410 4.530 4.120 0.000 0.000 0.294 68 V C -0.293 175.859 176.094 0.097 0.000 1.022 68 V CA -0.762 61.604 62.300 0.109 0.000 0.850 68 V CB 1.668 33.583 31.823 0.153 0.000 0.992 68 V HN 0.531 nan 8.190 nan 0.000 0.426 69 V N 6.675 126.626 119.914 0.061 0.000 2.465 69 V HA 0.498 4.618 4.120 0.000 0.000 0.279 69 V C -0.126 176.012 176.094 0.073 0.000 1.045 69 V CA -0.387 61.893 62.300 -0.033 0.000 0.938 69 V CB 1.452 33.093 31.823 -0.302 0.000 0.986 69 V HN 0.634 nan 8.190 nan 0.000 0.467 70 L N 4.314 125.613 121.223 0.127 0.000 2.381 70 L HA 0.793 5.133 4.340 0.000 0.000 0.274 70 L C 0.360 177.379 176.870 0.248 0.000 0.988 70 L CA -0.439 54.563 54.840 0.269 0.000 0.824 70 L CB 2.036 44.346 42.059 0.418 0.000 1.263 70 L HN 0.751 nan 8.230 nan 0.000 0.410 71 G N 2.105 111.032 108.800 0.212 0.000 2.478 71 G HA2 0.673 4.633 3.960 0.000 0.000 0.317 71 G HA3 0.673 4.633 3.960 0.000 0.000 0.317 71 G C -1.337 173.609 174.900 0.077 0.000 1.259 71 G CA -0.220 45.035 45.100 0.258 0.000 0.933 71 G HN 0.332 nan 8.290 nan 0.000 0.478 72 F N 3.514 123.627 119.950 0.271 0.000 2.359 72 F HA 0.337 4.865 4.527 0.000 0.000 0.369 72 F C -1.948 173.870 175.800 0.030 0.000 1.084 72 F CA -2.288 55.827 58.000 0.192 0.000 1.096 72 F CB 2.464 41.572 39.000 0.181 0.000 1.335 72 F HN 0.210 nan 8.300 nan 0.000 0.457 73 P HA -0.022 nan 4.420 nan 0.000 0.264 73 P C -0.562 176.743 177.300 0.008 0.000 1.193 73 P CA 0.077 63.224 63.100 0.078 0.000 0.763 73 P CB 0.786 32.539 31.700 0.088 0.000 0.810 74 C N 4.033 123.292 119.300 -0.067 0.000 2.701 74 C HA 0.364 4.824 4.460 0.000 0.000 0.336 74 C C 0.994 175.878 174.990 -0.176 0.000 1.123 74 C CA -0.408 58.524 59.018 -0.143 0.000 1.326 74 C CB 0.661 28.283 27.740 -0.197 0.000 1.833 74 C HN 0.554 nan 8.230 nan 0.000 0.473 75 N N 1.679 120.258 118.700 -0.202 0.000 2.235 75 N HA 0.130 4.870 4.740 0.000 0.000 0.209 75 N C 1.324 176.590 175.510 -0.406 0.000 1.122 75 N CA 0.302 53.228 53.050 -0.207 0.000 0.845 75 N CB 0.209 38.651 38.487 -0.075 0.000 1.004 75 N HN 0.811 nan 8.380 nan 0.000 0.499 76 Q N -0.935 118.473 119.800 -0.653 0.000 2.378 76 Q HA 0.042 4.382 4.340 0.000 0.000 0.205 76 Q C -0.557 174.781 176.000 -1.102 0.000 0.954 76 Q CA 0.702 55.928 55.803 -0.961 0.000 0.901 76 Q CB 0.205 28.199 28.738 -1.240 0.000 0.981 76 Q HN 0.307 nan 8.270 nan 0.000 0.483 77 F N 0.049 119.717 119.950 -0.470 0.000 2.359 77 F HA 0.395 4.922 4.527 0.000 0.000 0.370 77 F C 0.890 176.167 175.800 -0.871 0.000 1.077 77 F CA -0.790 56.723 58.000 -0.812 0.000 1.136 77 F CB 1.146 39.330 39.000 -1.360 0.000 1.387 77 F HN 0.021 nan 8.300 nan 0.000 0.468 78 G N 1.870 110.585 108.800 -0.142 0.000 2.203 78 G HA2 -0.335 3.626 3.960 0.000 0.000 0.263 78 G HA3 -0.335 3.626 3.960 0.000 0.000 0.263 78 G C 0.175 175.220 174.900 0.243 0.000 1.012 78 G CA 0.200 45.484 45.100 0.306 0.000 0.749 78 G HN 0.930 nan 8.290 nan 0.000 0.512 79 H N -1.521 117.563 119.070 0.024 0.000 2.677 79 H HA -0.170 4.386 4.556 0.000 0.000 0.321 79 H C 1.271 176.601 175.328 0.003 0.000 1.171 79 H CA 1.496 57.543 56.048 -0.001 0.000 1.139 79 H CB -1.384 28.407 29.762 0.048 0.000 1.515 79 H HN 0.789 nan 8.280 nan 0.000 0.423 80 Q N 0.281 120.089 119.800 0.013 0.000 2.247 80 Q HA 0.074 4.414 4.340 0.000 0.000 0.205 80 Q C 0.673 176.692 176.000 0.031 0.000 0.896 80 Q CA 0.289 56.115 55.803 0.038 0.000 0.950 80 Q CB 0.605 29.358 28.738 0.026 0.000 1.054 80 Q HN 0.332 nan 8.270 nan 0.000 0.482 81 E N 0.075 120.286 120.200 0.019 0.000 4.017 81 E HA 0.132 4.483 4.350 0.000 0.000 0.205 81 E C 0.172 176.796 176.600 0.041 0.000 1.054 81 E CA -0.041 56.376 56.400 0.027 0.000 1.398 81 E CB -0.129 29.570 29.700 -0.002 0.000 1.164 81 E HN 0.058 nan 8.360 nan 0.000 0.445 82 N N 0.320 119.058 118.700 0.063 0.000 2.443 82 N HA -0.054 4.687 4.740 0.000 0.000 0.184 82 N C 0.464 176.002 175.510 0.047 0.000 1.037 82 N CA 0.793 53.882 53.050 0.066 0.000 0.896 82 N CB 0.116 38.643 38.487 0.066 0.000 0.959 82 N HN 0.386 nan 8.380 nan 0.000 0.442 83 A N 0.967 123.813 122.820 0.043 0.000 2.313 83 A HA 0.271 4.591 4.320 0.000 0.000 0.261 83 A C 0.483 178.087 177.584 0.034 0.000 1.090 83 A CA -0.239 51.820 52.037 0.036 0.000 0.807 83 A CB 0.686 19.708 19.000 0.037 0.000 1.055 83 A HN 0.094 nan 8.150 nan 0.000 0.492 84 K N 0.323 120.742 120.400 0.030 0.000 2.090 84 K HA 0.148 4.468 4.320 0.000 0.000 0.250 84 K C 0.523 177.141 176.600 0.030 0.000 1.004 84 K CA -0.761 55.544 56.287 0.030 0.000 0.919 84 K CB 0.362 32.877 32.500 0.025 0.000 1.045 84 K HN 0.619 nan 8.250 nan 0.000 0.471 85 N N 1.837 120.556 118.700 0.032 0.000 2.132 85 N HA -0.209 4.531 4.740 0.000 0.000 0.191 85 N C 1.107 176.629 175.510 0.019 0.000 1.015 85 N CA 1.610 54.678 53.050 0.030 0.000 0.864 85 N CB -0.069 38.440 38.487 0.036 0.000 1.006 85 N HN 0.490 nan 8.380 nan 0.000 0.430 86 E N 0.534 120.746 120.200 0.019 0.000 2.268 86 E HA -0.080 4.270 4.350 0.000 0.000 0.195 86 E C 1.300 177.911 176.600 0.017 0.000 0.995 86 E CA 0.796 57.205 56.400 0.014 0.000 0.836 86 E CB 0.001 29.710 29.700 0.015 0.000 0.763 86 E HN 0.544 nan 8.360 nan 0.000 0.491 87 E N -0.486 119.728 120.200 0.023 0.000 2.460 87 E HA 0.141 4.491 4.350 0.000 0.000 0.200 87 E C 1.638 178.258 176.600 0.033 0.000 1.011 87 E CA -0.145 56.273 56.400 0.030 0.000 0.912 87 E CB 0.225 29.943 29.700 0.030 0.000 0.953 87 E HN 0.204 nan 8.360 nan 0.000 0.494 88 I N 1.231 121.816 120.570 0.025 0.000 2.151 88 I HA -0.329 3.841 4.170 0.000 0.000 0.243 88 I C 2.168 178.289 176.117 0.007 0.000 1.080 88 I CA 1.389 62.702 61.300 0.023 0.000 1.339 88 I CB -0.249 37.769 38.000 0.030 0.000 1.039 88 I HN 0.160 nan 8.210 nan 0.000 0.409 89 L N 0.229 121.448 121.223 -0.006 0.000 2.141 89 L HA -0.166 4.174 4.340 0.000 0.000 0.209 89 L C 2.220 179.084 176.870 -0.009 0.000 1.094 89 L CA 0.865 55.686 54.840 -0.032 0.000 0.763 89 L CB -0.726 41.300 42.059 -0.055 0.000 0.908 89 L HN 0.303 nan 8.230 nan 0.000 0.437 90 N N -0.282 118.451 118.700 0.056 0.000 2.166 90 N HA -0.165 4.575 4.740 0.000 0.000 0.186 90 N C 1.919 177.527 175.510 0.165 0.000 1.019 90 N CA 1.413 54.565 53.050 0.171 0.000 0.856 90 N CB -0.595 37.993 38.487 0.167 0.000 0.993 90 N HN 0.317 nan 8.380 nan 0.000 0.426 91 C N 0.618 119.964 119.300 0.076 0.000 2.413 91 C HA -0.034 4.426 4.460 0.000 0.000 0.277 91 C C 2.782 177.776 174.990 0.008 0.000 1.228 91 C CA 0.377 59.425 59.018 0.050 0.000 1.731 91 C CB -1.195 26.561 27.740 0.027 0.000 2.042 91 C HN 0.422 nan 8.230 nan 0.000 0.468 92 L N 0.382 121.580 121.223 -0.042 0.000 2.056 92 L HA -0.147 4.194 4.340 0.000 0.000 0.207 92 L C 2.614 179.464 176.870 -0.034 0.000 1.078 92 L CA 1.580 56.363 54.840 -0.095 0.000 0.749 92 L CB -0.630 41.361 42.059 -0.112 0.000 0.901 92 L HN 0.382 nan 8.230 nan 0.000 0.433 93 K N -0.564 119.778 120.400 -0.097 0.000 2.103 93 K HA -0.137 4.183 4.320 0.000 0.000 0.204 93 K C 1.361 177.748 176.600 -0.354 0.000 1.052 93 K CA 1.447 57.555 56.287 -0.299 0.000 0.945 93 K CB 0.117 32.252 32.500 -0.608 0.000 0.722 93 K HN 0.255 nan 8.250 nan 0.000 0.443 94 Y N -1.682 118.623 120.300 0.009 0.000 2.471 94 Y HA 0.141 4.691 4.550 0.001 0.000 0.249 94 Y C 1.164 177.065 175.900 0.000 0.000 1.116 94 Y CA -0.603 57.500 58.100 0.005 0.000 1.240 94 Y CB 1.200 39.660 38.460 0.001 0.000 1.251 94 Y HN -0.168 nan 8.280 nan 0.000 0.527 95 V N -0.691 119.294 119.914 0.119 0.000 3.001 95 V HA 0.271 4.391 4.120 0.000 0.000 0.228 95 V C -0.001 176.107 176.094 0.023 0.000 1.204 95 V CA 0.106 62.449 62.300 0.071 0.000 1.247 95 V CB 0.795 32.654 31.823 0.060 0.000 1.093 95 V HN 0.020 nan 8.190 nan 0.000 0.504 96 R N 0.503 120.995 120.500 -0.013 0.000 2.549 96 R HA 0.333 4.673 4.340 0.000 0.000 0.291 96 R C -2.629 173.572 176.300 -0.165 0.000 1.164 96 R CA -1.150 54.912 56.100 -0.063 0.000 0.973 96 R CB 2.414 32.698 30.300 -0.026 0.000 1.210 96 R HN 0.088 nan 8.270 nan 0.000 0.422 97 P HA 0.055 nan 4.420 nan 0.000 0.223 97 P C 0.437 177.685 177.300 -0.086 0.000 1.151 97 P CA 1.335 64.302 63.100 -0.223 0.000 0.787 97 P CB 0.262 31.716 31.700 -0.411 0.000 0.788 98 G N -1.051 107.722 108.800 -0.044 0.000 2.693 98 G HA2 0.075 4.035 3.960 0.000 0.000 0.226 98 G HA3 0.075 4.035 3.960 0.000 0.000 0.226 98 G C 0.637 175.547 174.900 0.016 0.000 1.354 98 G CA 0.063 45.163 45.100 0.001 0.000 0.873 98 G HN 0.639 nan 8.290 nan 0.000 0.562 99 G N -1.404 107.407 108.800 0.018 0.000 2.233 99 G HA2 0.350 4.310 3.960 0.000 0.000 0.270 99 G HA3 0.350 4.310 3.960 0.000 0.000 0.270 99 G C 1.970 176.863 174.900 -0.011 0.000 1.011 99 G CA 1.080 46.191 45.100 0.018 0.000 0.762 99 G HN 3.126 nan 8.290 nan 0.000 0.511 100 G N -1.803 106.946 108.800 -0.086 0.000 2.141 100 G HA2 -0.070 3.891 3.960 0.000 0.000 0.242 100 G HA3 -0.070 3.891 3.960 0.000 0.000 0.242 100 G C 0.446 175.275 174.900 -0.117 0.000 0.982 100 G CA 0.269 45.277 45.100 -0.153 0.000 0.662 100 G HN 1.845 nan 8.290 nan 0.000 0.527 101 F N 2.001 121.849 119.950 -0.171 0.000 2.623 101 F HA 0.406 4.933 4.527 0.000 0.000 0.386 101 F C 0.638 176.334 175.800 -0.172 0.000 1.068 101 F CA 0.810 58.724 58.000 -0.144 0.000 1.265 101 F CB 0.449 39.367 39.000 -0.138 0.000 1.026 101 F HN 0.285 nan 8.300 nan 0.000 0.568 102 E N 7.310 126.911 120.200 -0.999 0.000 2.256 102 E HA 0.300 4.651 4.350 0.000 0.000 0.268 102 E C -2.489 173.472 176.600 -1.064 0.000 0.877 102 E CA -2.345 53.580 56.400 -0.791 0.000 0.757 102 E CB 1.596 31.032 29.700 -0.441 0.000 1.183 102 E HN 0.296 nan 8.360 nan 0.000 0.418 103 P HA -0.015 nan 4.420 nan 0.000 0.267 103 P C -0.224 176.795 177.300 -0.469 0.000 1.205 103 P CA -0.090 62.719 63.100 -0.485 0.000 0.765 103 P CB 0.428 31.724 31.700 -0.673 0.000 0.828 104 N N 2.291 120.854 118.700 -0.229 0.000 2.276 104 N HA 0.058 4.798 4.740 0.000 0.000 0.212 104 N C -0.249 175.252 175.510 -0.014 0.000 1.127 104 N CA -0.291 52.693 53.050 -0.109 0.000 0.834 104 N CB -0.675 37.804 38.487 -0.013 0.000 1.014 104 N HN 0.372 nan 8.380 nan 0.000 0.491 105 F N -2.621 117.306 119.950 -0.039 0.000 2.691 105 F HA 0.618 5.145 4.527 -0.000 0.000 0.334 105 F C 0.173 175.895 175.800 -0.131 0.000 1.107 105 F CA -1.725 56.240 58.000 -0.058 0.000 0.991 105 F CB 0.912 39.907 39.000 -0.009 0.000 1.400 105 F HN -0.299 nan 8.300 nan 0.000 0.503 106 M N 2.194 121.809 119.600 0.025 0.000 2.217 106 M HA 0.365 4.845 4.480 0.000 0.000 0.354 106 M C -1.166 174.899 176.300 -0.391 0.000 1.225 106 M CA -0.105 54.992 55.300 -0.338 0.000 1.137 106 M CB 0.863 33.139 32.600 -0.540 0.000 1.576 106 M HN 0.509 nan 8.290 nan 0.000 0.461 107 L N 4.050 124.920 121.223 -0.587 0.000 2.346 107 L HA 0.566 4.907 4.340 0.000 0.000 0.276 107 L C -1.061 175.373 176.870 -0.727 0.000 1.006 107 L CA -0.580 53.983 54.840 -0.462 0.000 0.817 107 L CB 1.495 43.423 42.059 -0.218 0.000 1.272 107 L HN 0.569 nan 8.230 nan 0.000 0.421 108 F N 0.264 120.051 119.950 -0.271 0.000 2.509 108 F HA 0.370 4.897 4.527 0.000 0.000 0.334 108 F C 0.891 176.675 175.800 -0.026 0.000 1.060 108 F CA -0.766 57.131 58.000 -0.172 0.000 0.997 108 F CB 0.838 39.670 39.000 -0.280 0.000 1.271 108 F HN 0.404 nan 8.300 nan 0.000 0.488 109 E N 0.546 120.883 120.200 0.229 0.000 2.458 109 E HA -0.067 4.283 4.350 0.000 0.000 0.264 109 E C -0.361 176.352 176.600 0.189 0.000 1.097 109 E CA 0.039 56.542 56.400 0.170 0.000 0.973 109 E CB 0.438 30.250 29.700 0.186 0.000 0.963 109 E HN 0.331 nan 8.360 nan 0.000 0.451 110 K N 1.167 121.642 120.400 0.126 0.000 2.368 110 K HA 0.115 4.435 4.320 0.000 0.000 0.282 110 K C -1.212 175.446 176.600 0.097 0.000 1.035 110 K CA -0.096 56.250 56.287 0.098 0.000 0.973 110 K CB 0.349 32.883 32.500 0.057 0.000 0.957 110 K HN 0.391 nan 8.250 nan 0.000 0.474 111 C N 2.697 122.041 119.300 0.073 0.000 3.291 111 C HA 0.335 4.795 4.460 0.000 0.000 0.316 111 C C -1.039 173.910 174.990 -0.068 0.000 1.391 111 C CA -0.893 58.158 59.018 0.055 0.000 1.394 111 C CB 2.025 29.886 27.740 0.200 0.000 1.744 111 C HN 0.857 nan 8.230 nan 0.000 0.461 112 E N 0.383 120.529 120.200 -0.090 0.000 2.283 112 E HA 0.365 4.716 4.350 0.000 0.000 0.271 112 E C 0.281 176.734 176.600 -0.245 0.000 1.031 112 E CA -0.162 56.120 56.400 -0.195 0.000 0.868 112 E CB 1.428 31.041 29.700 -0.144 0.000 1.094 112 E HN 0.579 nan 8.360 nan 0.000 0.401 113 V N -1.191 118.505 119.914 -0.363 0.000 3.635 113 V HA 0.269 4.389 4.120 0.000 0.000 0.266 113 V C 0.100 176.040 176.094 -0.257 0.000 1.316 113 V CA 0.022 62.087 62.300 -0.391 0.000 1.060 113 V CB 0.258 31.676 31.823 -0.675 0.000 0.820 113 V HN 0.362 nan 8.190 nan 0.000 0.447 114 N N 0.827 119.297 118.700 -0.384 0.000 2.292 114 N HA 0.721 5.461 4.740 0.000 0.000 0.303 114 N C 0.208 175.560 175.510 -0.264 0.000 1.140 114 N CA 0.774 53.539 53.050 -0.475 0.000 0.788 114 N CB 1.738 39.429 38.487 -1.327 0.000 1.361 114 N HN 0.727 nan 8.380 nan 0.000 0.489 115 G N 0.606 109.395 108.800 -0.020 0.000 2.829 115 G HA2 -0.242 3.718 3.960 0.000 0.000 0.628 115 G HA3 -0.242 3.718 3.960 0.000 0.000 0.628 115 G C 0.761 175.698 174.900 0.060 0.000 1.412 115 G CA 0.311 45.499 45.100 0.147 0.000 0.864 115 G HN 0.754 nan 8.290 nan 0.000 0.544 116 E N -0.430 119.814 120.200 0.073 0.000 2.273 116 E HA -0.141 4.209 4.350 0.000 0.000 0.198 116 E C 1.477 178.086 176.600 0.015 0.000 1.002 116 E CA 1.433 57.858 56.400 0.040 0.000 0.828 116 E CB -0.035 29.690 29.700 0.041 0.000 0.747 116 E HN 0.416 nan 8.360 nan 0.000 0.491 117 K N 0.727 121.131 120.400 0.007 0.000 2.437 117 K HA 0.304 4.624 4.320 0.000 0.000 0.205 117 K C 0.130 176.710 176.600 -0.034 0.000 1.026 117 K CA 0.208 56.486 56.287 -0.014 0.000 1.153 117 K CB 0.891 33.386 32.500 -0.008 0.000 0.863 117 K HN 0.153 nan 8.250 nan 0.000 0.502 118 A N 1.246 124.042 122.820 -0.039 0.000 2.531 118 A HA -0.062 4.258 4.320 0.000 0.000 0.236 118 A C -0.166 177.406 177.584 -0.020 0.000 1.062 118 A CA 0.105 52.114 52.037 -0.046 0.000 0.760 118 A CB -0.311 18.661 19.000 -0.046 0.000 0.995 118 A HN 0.462 nan 8.150 nan 0.000 0.501 119 H N 3.051 122.081 119.070 -0.066 0.000 3.034 119 H HA 0.119 4.675 4.556 0.001 0.000 0.324 119 H C -1.386 173.868 175.328 -0.123 0.000 1.015 119 H CA -0.244 55.771 56.048 -0.055 0.000 1.429 119 H CB 0.800 30.558 29.762 -0.006 0.000 1.429 119 H HN 0.383 nan 8.280 nan 0.000 0.585 120 P HA -0.216 nan 4.420 nan 0.000 0.218 120 P C 1.568 178.467 177.300 -0.668 0.000 1.146 120 P CA 0.706 63.660 63.100 -0.244 0.000 0.813 120 P CB 0.172 31.791 31.700 -0.134 0.000 0.778 121 L N -1.532 119.333 121.223 -0.596 0.000 2.046 121 L HA -0.087 4.254 4.340 0.000 0.000 0.208 121 L C 2.219 178.628 176.870 -0.768 0.000 1.077 121 L CA 1.851 56.097 54.840 -0.991 0.000 0.747 121 L CB -1.352 40.204 42.059 -0.837 0.000 0.896 121 L HN -0.200 nan 8.230 nan 0.000 0.432 122 F N -0.536 119.136 119.950 -0.463 0.000 2.234 122 F HA 0.039 4.566 4.527 0.000 0.000 0.296 122 F C 2.477 178.101 175.800 -0.293 0.000 1.089 122 F CA 1.060 58.800 58.000 -0.434 0.000 1.343 122 F CB -0.986 37.778 39.000 -0.394 0.000 1.040 122 F HN 0.152 nan 8.300 nan 0.000 0.498 123 A N 0.074 122.856 122.820 -0.063 0.000 1.883 123 A HA -0.262 4.058 4.320 0.000 0.000 0.217 123 A C 2.094 179.644 177.584 -0.056 0.000 1.186 123 A CA 1.675 53.682 52.037 -0.049 0.000 0.624 123 A CB -1.439 17.541 19.000 -0.032 0.000 0.822 123 A HN 0.398 nan 8.150 nan 0.000 0.444 124 F N 0.620 120.399 119.950 -0.285 0.000 2.065 124 F HA -0.209 4.318 4.527 0.000 0.000 0.298 124 F C 1.960 177.622 175.800 -0.231 0.000 1.112 124 F CA 2.030 59.886 58.000 -0.240 0.000 1.212 124 F CB -0.463 38.345 39.000 -0.321 0.000 0.975 124 F HN 0.154 nan 8.300 nan 0.000 0.476 125 L N -0.087 120.854 121.223 -0.469 0.000 2.042 125 L HA -0.223 4.117 4.340 0.000 0.000 0.210 125 L C 2.690 179.354 176.870 -0.344 0.000 1.076 125 L CA 1.534 56.012 54.840 -0.604 0.000 0.749 125 L CB -0.595 40.890 42.059 -0.956 0.000 0.893 125 L HN 0.101 nan 8.230 nan 0.000 0.432 126 R N -0.540 119.836 120.500 -0.206 0.000 2.148 126 R HA -0.147 4.193 4.340 0.000 0.000 0.223 126 R C 2.145 178.396 176.300 -0.082 0.000 1.088 126 R CA 0.865 56.936 56.100 -0.049 0.000 0.985 126 R CB -0.120 30.178 30.300 -0.003 0.000 0.880 126 R HN 0.423 nan 8.270 nan 0.000 0.451 127 E N 0.767 120.884 120.200 -0.138 0.000 2.047 127 E HA -0.146 4.204 4.350 0.000 0.000 0.191 127 E C 1.811 178.309 176.600 -0.170 0.000 0.987 127 E CA 1.647 57.974 56.400 -0.122 0.000 0.799 127 E CB 0.230 29.878 29.700 -0.088 0.000 0.752 127 E HN 0.249 nan 8.360 nan 0.000 0.449 128 V N -1.147 118.578 119.914 -0.315 0.000 3.406 128 V HA 0.168 4.289 4.120 0.000 0.000 0.263 128 V C 0.898 176.874 176.094 -0.197 0.000 1.172 128 V CA 0.372 62.500 62.300 -0.286 0.000 1.140 128 V CB -0.030 31.524 31.823 -0.448 0.000 0.784 128 V HN 0.066 nan 8.190 nan 0.000 0.467 129 L N 1.546 122.675 121.223 -0.157 0.000 2.488 129 L HA 0.450 4.790 4.340 0.000 0.000 0.250 129 L C -1.907 174.934 176.870 -0.049 0.000 1.280 129 L CA -1.258 53.528 54.840 -0.090 0.000 0.929 129 L CB 1.714 43.748 42.059 -0.041 0.000 1.200 129 L HN 0.046 nan 8.230 nan 0.000 0.495 130 P HA -0.035 nan 4.420 nan 0.000 0.226 130 P C 0.400 177.688 177.300 -0.020 0.000 1.153 130 P CA 0.943 64.027 63.100 -0.027 0.000 0.777 130 P CB 0.102 31.785 31.700 -0.028 0.000 0.794 131 T N -4.500 110.024 114.554 -0.049 0.000 2.909 131 T HA 0.545 4.895 4.350 0.000 0.000 0.299 131 T C -3.293 171.338 174.700 -0.114 0.000 1.073 131 T CA -2.698 59.368 62.100 -0.057 0.000 0.999 131 T CB 1.871 70.710 68.868 -0.048 0.000 1.098 131 T HN -0.285 nan 8.240 nan 0.000 0.477 132 P HA 0.160 nan 4.420 nan 0.000 0.267 132 P C 1.191 178.368 177.300 -0.206 0.000 1.205 132 P CA -0.273 62.705 63.100 -0.204 0.000 0.765 132 P CB 0.760 32.364 31.700 -0.160 0.000 0.828 133 S N 1.590 117.092 115.700 -0.330 0.000 2.419 133 S HA -0.180 4.290 4.470 0.000 0.000 0.233 133 S C 1.159 175.647 174.600 -0.186 0.000 1.016 133 S CA 1.344 59.365 58.200 -0.297 0.000 0.974 133 S CB -0.712 62.209 63.200 -0.465 0.000 0.786 133 S HN 0.593 nan 8.310 nan 0.000 0.492 134 D N 0.004 120.315 120.400 -0.149 0.000 2.366 134 D HA 0.056 4.696 4.640 0.000 0.000 0.205 134 D C -0.138 176.174 176.300 0.020 0.000 1.022 134 D CA 0.135 54.134 54.000 -0.002 0.000 0.868 134 D CB -0.077 40.827 40.800 0.173 0.000 0.953 134 D HN 0.365 nan 8.370 nan 0.000 0.514 135 D N 0.205 120.598 120.400 -0.013 0.000 2.330 135 D HA 0.358 4.998 4.640 0.000 0.000 0.249 135 D C 0.251 176.538 176.300 -0.021 0.000 1.306 135 D CA -0.565 53.434 54.000 -0.003 0.000 0.956 135 D CB 1.384 42.193 40.800 0.014 0.000 1.261 135 D HN -0.027 nan 8.370 nan 0.000 0.544 136 A N 2.082 124.889 122.820 -0.023 0.000 2.119 136 A HA 0.009 4.329 4.320 0.000 0.000 0.216 136 A C 1.675 179.254 177.584 -0.009 0.000 1.152 136 A CA 1.658 53.680 52.037 -0.026 0.000 0.708 136 A CB -0.058 18.926 19.000 -0.027 0.000 0.805 136 A HN 0.540 nan 8.150 nan 0.000 0.460 137 T N -3.278 111.276 114.554 -0.000 0.000 3.038 137 T HA 0.524 4.875 4.350 0.000 0.000 0.244 137 T C 1.014 175.726 174.700 0.020 0.000 1.016 137 T CA 0.436 62.542 62.100 0.009 0.000 1.098 137 T CB -0.490 68.383 68.868 0.007 0.000 0.954 137 T HN 0.534 nan 8.240 nan 0.000 0.469 138 A N 1.371 124.202 122.820 0.018 0.000 2.462 138 A HA 0.644 4.964 4.320 0.000 0.000 0.243 138 A C 0.816 178.428 177.584 0.046 0.000 1.076 138 A CA -0.369 51.684 52.037 0.026 0.000 0.773 138 A CB 0.253 19.261 19.000 0.014 0.000 1.010 138 A HN 0.420 nan 8.150 nan 0.000 0.493 139 L N 1.394 122.658 121.223 0.068 0.000 2.638 139 L HA 0.661 5.001 4.340 0.000 0.000 0.195 139 L C 0.013 176.972 176.870 0.149 0.000 1.065 139 L CA 0.988 55.898 54.840 0.116 0.000 0.859 139 L CB 0.210 42.350 42.059 0.135 0.000 1.269 139 L HN 0.730 nan 8.230 nan 0.000 0.484 140 M N -1.717 117.957 119.600 0.123 0.000 2.333 140 M HA 0.281 4.761 4.480 0.000 0.000 0.286 140 M C 0.261 176.613 176.300 0.087 0.000 1.113 140 M CA 0.184 55.565 55.300 0.135 0.000 0.959 140 M CB 1.662 34.400 32.600 0.231 0.000 1.776 140 M HN -0.040 nan 8.290 nan 0.000 0.492 141 T N 0.592 115.176 114.554 0.050 0.000 2.896 141 T HA 0.047 4.397 4.350 0.000 0.000 0.263 141 T C -0.163 174.580 174.700 0.072 0.000 1.050 141 T CA 1.240 63.364 62.100 0.040 0.000 1.140 141 T CB -0.076 68.791 68.868 -0.001 0.000 0.877 141 T HN 0.637 nan 8.240 nan 0.000 0.457 142 D N 0.593 121.076 120.400 0.139 0.000 2.425 142 D HA 0.265 4.905 4.640 0.000 0.000 0.240 142 D C -1.990 174.398 176.300 0.146 0.000 1.080 142 D CA -2.596 51.485 54.000 0.135 0.000 0.836 142 D CB 2.079 42.986 40.800 0.178 0.000 1.125 142 D HN -0.064 nan 8.370 nan 0.000 0.525 143 P HA -0.052 nan 4.420 nan 0.000 0.226 143 P C 0.951 178.238 177.300 -0.021 0.000 1.153 143 P CA 0.669 63.781 63.100 0.020 0.000 0.777 143 P CB 0.446 32.138 31.700 -0.014 0.000 0.794 144 K N -0.958 119.396 120.400 -0.076 0.000 2.209 144 K HA -0.079 4.241 4.320 0.000 0.000 0.204 144 K C 1.615 178.107 176.600 -0.180 0.000 1.048 144 K CA 1.110 57.290 56.287 -0.179 0.000 0.940 144 K CB -0.495 31.814 32.500 -0.318 0.000 0.729 144 K HN 0.199 nan 8.250 nan 0.000 0.451 145 F N 0.831 120.838 119.950 0.094 0.000 2.661 145 F HA 0.067 4.595 4.527 0.001 0.000 0.298 145 F C 0.783 176.615 175.800 0.054 0.000 1.137 145 F CA 0.054 58.160 58.000 0.177 0.000 1.454 145 F CB 0.080 39.313 39.000 0.389 0.000 1.103 145 F HN -0.143 nan 8.300 nan 0.000 0.577 146 I N 1.631 122.192 120.570 -0.015 0.000 2.311 146 I HA 0.035 4.205 4.170 0.000 0.000 0.297 146 I C 0.784 176.588 176.117 -0.521 0.000 1.131 146 I CA 0.146 61.107 61.300 -0.564 0.000 1.289 146 I CB 0.049 37.688 38.000 -0.602 0.000 1.446 146 I HN 0.075 nan 8.210 nan 0.000 0.524 147 T N 0.181 114.491 114.554 -0.406 0.000 3.084 147 T HA 0.137 4.487 4.350 0.000 0.000 0.270 147 T C -0.248 174.418 174.700 -0.056 0.000 1.008 147 T CA -0.616 61.401 62.100 -0.139 0.000 0.900 147 T CB -0.249 68.637 68.868 0.030 0.000 1.084 147 T HN 0.596 nan 8.240 nan 0.000 0.538 148 W N 0.863 122.155 121.300 -0.014 0.000 2.578 148 W HA 0.840 5.501 4.660 0.000 0.000 0.364 148 W C -0.510 176.009 176.519 -0.001 0.000 1.144 148 W CA -1.370 55.959 57.345 -0.027 0.000 1.242 148 W CB 0.966 30.391 29.460 -0.059 0.000 1.382 148 W HN 0.004 nan 8.180 nan 0.000 0.625 149 S N 1.908 117.735 115.700 0.212 0.000 2.546 149 S HA 0.621 5.091 4.470 0.000 0.000 0.272 149 S C -2.725 171.970 174.600 0.157 0.000 1.140 149 S CA -1.361 56.908 58.200 0.116 0.000 0.920 149 S CB 1.199 64.425 63.200 0.045 0.000 1.083 149 S HN 0.363 nan 8.310 nan 0.000 0.476 150 P HA 0.320 nan 4.420 nan 0.000 0.276 150 P C -0.966 176.457 177.300 0.205 0.000 1.252 150 P CA -0.533 62.637 63.100 0.118 0.000 0.802 150 P CB 0.420 32.175 31.700 0.092 0.000 1.035 151 V N 1.244 121.233 119.914 0.125 0.000 2.406 151 V HA 0.219 4.340 4.120 0.000 0.000 0.272 151 V C 0.359 176.559 176.094 0.176 0.000 1.043 151 V CA -0.114 62.299 62.300 0.189 0.000 0.915 151 V CB 0.478 32.314 31.823 0.021 0.000 0.988 151 V HN 0.639 nan 8.190 nan 0.000 0.466 152 C N 4.643 124.082 119.300 0.232 0.000 2.454 152 C HA 0.421 4.881 4.460 0.000 0.000 0.336 152 C C 1.878 176.953 174.990 0.141 0.000 1.189 152 C CA -0.788 58.320 59.018 0.149 0.000 1.877 152 C CB 1.791 29.608 27.740 0.128 0.000 2.348 152 C HN 0.921 nan 8.230 nan 0.000 0.508 153 R N 1.431 121.987 120.500 0.095 0.000 2.241 153 R HA -0.128 4.212 4.340 0.000 0.000 0.224 153 R C 0.865 177.213 176.300 0.080 0.000 1.101 153 R CA 1.551 57.699 56.100 0.081 0.000 0.995 153 R CB -0.203 30.128 30.300 0.052 0.000 0.870 153 R HN 0.818 nan 8.270 nan 0.000 0.463 154 N N -0.216 118.530 118.700 0.078 0.000 2.270 154 N HA -0.004 4.737 4.740 0.000 0.000 0.198 154 N C -0.507 175.054 175.510 0.085 0.000 1.117 154 N CA -0.090 52.998 53.050 0.063 0.000 0.845 154 N CB 0.144 38.653 38.487 0.036 0.000 0.980 154 N HN -0.116 nan 8.380 nan 0.000 0.486 155 D N 0.453 120.927 120.400 0.122 0.000 2.400 155 D HA 0.031 4.671 4.640 0.000 0.000 0.238 155 D C -0.050 176.310 176.300 0.101 0.000 1.157 155 D CA -0.137 53.937 54.000 0.122 0.000 0.889 155 D CB 1.335 42.297 40.800 0.270 0.000 1.199 155 D HN -0.150 nan 8.370 nan 0.000 0.436 156 V N 2.171 122.111 119.914 0.044 0.000 2.508 156 V HA -0.007 4.113 4.120 0.000 0.000 0.281 156 V C 1.432 177.465 176.094 -0.102 0.000 1.041 156 V CA 0.298 62.588 62.300 -0.016 0.000 1.016 156 V CB 1.372 33.185 31.823 -0.015 0.000 0.984 156 V HN 0.539 nan 8.190 nan 0.000 0.478 157 S N 4.000 119.624 115.700 -0.127 0.000 2.406 157 S HA 0.080 4.550 4.470 0.000 0.000 0.224 157 S C 0.216 174.744 174.600 -0.119 0.000 1.030 157 S CA 0.595 58.806 58.200 0.018 0.000 0.958 157 S CB 0.207 63.441 63.200 0.056 0.000 0.811 157 S HN 0.814 nan 8.310 nan 0.000 0.489 158 W N 0.724 121.472 121.300 -0.920 0.000 2.895 158 W HA 0.272 4.932 4.660 0.000 0.000 0.377 158 W C -1.843 174.121 176.519 -0.925 0.000 1.191 158 W CA -0.934 55.846 57.345 -0.942 0.000 1.179 158 W CB 0.632 29.895 29.460 -0.328 0.000 1.469 158 W HN -0.063 nan 8.180 nan 0.000 0.577 159 N N 1.292 119.478 118.700 -0.858 0.000 2.407 159 N HA 0.149 4.889 4.740 0.000 0.000 0.250 159 N C -0.720 174.704 175.510 -0.144 0.000 1.236 159 N CA 0.991 53.729 53.050 -0.521 0.000 0.879 159 N CB -0.098 38.149 38.487 -0.401 0.000 1.088 159 N HN 0.321 nan 8.380 nan 0.000 0.450 160 F N -1.406 118.506 119.950 -0.063 0.000 2.975 160 F HA -0.235 4.292 4.527 0.001 0.000 0.319 160 F C 0.296 176.087 175.800 -0.015 0.000 0.976 160 F CA 0.239 58.233 58.000 -0.010 0.000 1.072 160 F CB -1.683 37.324 39.000 0.012 0.000 1.165 160 F HN 0.528 nan 8.300 nan 0.000 0.758 161 E N 0.377 120.599 120.200 0.037 0.000 2.318 161 E HA 0.566 4.916 4.350 0.000 0.000 0.265 161 E C -0.089 176.500 176.600 -0.018 0.000 1.069 161 E CA -0.810 55.575 56.400 -0.025 0.000 0.893 161 E CB 1.033 30.653 29.700 -0.134 0.000 1.076 161 E HN 0.129 nan 8.360 nan 0.000 0.414 162 K N 1.246 121.540 120.400 -0.177 0.000 2.371 162 K HA 0.466 4.786 4.320 0.000 0.000 0.251 162 K C -1.341 175.066 176.600 -0.322 0.000 0.934 162 K CA -0.388 55.865 56.287 -0.058 0.000 0.798 162 K CB 1.240 33.770 32.500 0.050 0.000 1.204 162 K HN 0.268 nan 8.250 nan 0.000 0.427 163 F N 2.150 122.182 119.950 0.137 0.000 2.518 163 F HA 0.437 4.964 4.527 0.000 0.000 0.323 163 F C -0.769 175.084 175.800 0.089 0.000 1.129 163 F CA -1.082 56.958 58.000 0.067 0.000 0.920 163 F CB 1.346 40.327 39.000 -0.033 0.000 1.160 163 F HN 0.164 nan 8.300 nan 0.000 0.440 164 L N 4.747 126.110 121.223 0.234 0.000 2.287 164 L HA 0.741 5.081 4.340 0.000 0.000 0.287 164 L C -1.033 175.906 176.870 0.116 0.000 1.022 164 L CA -0.549 54.401 54.840 0.182 0.000 0.814 164 L CB 1.255 43.451 42.059 0.227 0.000 1.217 164 L HN 0.398 nan 8.230 nan 0.000 0.420 165 V N 4.870 124.844 119.914 0.101 0.000 2.495 165 V HA 0.670 4.790 4.120 0.000 0.000 0.298 165 V C 0.812 176.943 176.094 0.061 0.000 1.031 165 V CA -0.548 61.791 62.300 0.065 0.000 0.871 165 V CB 1.398 33.257 31.823 0.060 0.000 0.988 165 V HN 0.891 nan 8.190 nan 0.000 0.432 166 G N 4.412 113.236 108.800 0.040 0.000 2.636 166 G HA2 0.334 4.294 3.960 0.000 0.000 0.246 166 G HA3 0.334 4.294 3.960 0.000 0.000 0.246 166 G C -1.510 173.429 174.900 0.065 0.000 1.216 166 G CA -0.862 44.265 45.100 0.046 0.000 0.854 166 G HN 0.610 nan 8.290 nan 0.000 0.572 167 P HA 0.028 nan 4.420 nan 0.000 0.242 167 P C 0.419 177.815 177.300 0.160 0.000 1.197 167 P CA 0.761 63.934 63.100 0.121 0.000 0.765 167 P CB 0.271 32.026 31.700 0.091 0.000 0.936 168 D N -1.790 118.678 120.400 0.113 0.000 2.424 168 D HA 0.178 4.818 4.640 0.000 0.000 0.220 168 D C 1.322 177.616 176.300 -0.010 0.000 1.150 168 D CA -0.298 53.781 54.000 0.132 0.000 0.831 168 D CB -0.899 39.950 40.800 0.081 0.000 0.981 168 D HN 0.104 nan 8.370 nan 0.000 0.500 169 G N -0.290 108.411 108.800 -0.165 0.000 2.155 169 G HA2 -0.256 3.705 3.960 0.000 0.000 0.257 169 G HA3 -0.256 3.705 3.960 0.000 0.000 0.257 169 G C 0.070 174.776 174.900 -0.323 0.000 0.983 169 G CA 0.413 45.111 45.100 -0.671 0.000 0.676 169 G HN 0.410 nan 8.290 nan 0.000 0.528 170 V N 2.001 121.843 119.914 -0.121 0.000 2.383 170 V HA 0.423 4.543 4.120 0.000 0.000 0.275 170 V C -1.641 174.445 176.094 -0.013 0.000 1.036 170 V CA -1.802 60.481 62.300 -0.029 0.000 0.889 170 V CB 1.578 33.393 31.823 -0.013 0.000 0.985 170 V HN 0.101 nan 8.190 nan 0.000 0.459 171 P HA 0.077 nan 4.420 nan 0.000 0.263 171 P C 0.609 177.886 177.300 -0.038 0.000 1.195 171 P CA 0.356 63.440 63.100 -0.027 0.000 0.762 171 P CB 0.972 32.613 31.700 -0.099 0.000 0.799 172 V N 3.872 123.774 119.914 -0.020 0.000 2.521 172 V HA 0.143 4.263 4.120 0.000 0.000 0.239 172 V C 1.158 177.194 176.094 -0.096 0.000 1.053 172 V CA 1.191 63.467 62.300 -0.039 0.000 1.073 172 V CB -0.361 31.459 31.823 -0.005 0.000 0.746 172 V HN 0.529 nan 8.190 nan 0.000 0.476 173 R N -0.391 120.034 120.500 -0.125 0.000 2.663 173 R HA 0.508 4.849 4.340 0.000 0.000 0.267 173 R C -1.176 174.852 176.300 -0.453 0.000 1.038 173 R CA -0.652 55.252 56.100 -0.326 0.000 0.886 173 R CB 2.002 32.044 30.300 -0.431 0.000 1.249 173 R HN 0.222 nan 8.270 nan 0.000 0.463 174 R N 2.710 122.826 120.500 -0.639 0.000 2.670 174 R HA 0.433 4.773 4.340 0.000 0.000 0.289 174 R C -1.693 174.110 176.300 -0.828 0.000 0.965 174 R CA -0.460 55.255 56.100 -0.641 0.000 0.899 174 R CB 1.193 31.225 30.300 -0.446 0.000 1.173 174 R HN 0.551 nan 8.270 nan 0.000 0.456 175 Y N 0.947 120.972 120.300 -0.458 0.000 2.462 175 Y HA 0.254 4.804 4.550 0.001 0.000 0.346 175 Y C 0.527 176.280 175.900 -0.245 0.000 0.976 175 Y CA -0.698 57.164 58.100 -0.396 0.000 1.044 175 Y CB 2.248 40.429 38.460 -0.465 0.000 1.230 175 Y HN 0.712 nan 8.280 nan 0.000 0.455 176 S N 2.496 118.211 115.700 0.025 0.000 2.606 176 S HA 0.121 4.591 4.470 0.000 0.000 0.257 176 S C 1.434 176.091 174.600 0.095 0.000 1.327 176 S CA -0.266 57.954 58.200 0.033 0.000 0.984 176 S CB 0.681 63.911 63.200 0.050 0.000 0.941 176 S HN 0.905 nan 8.310 nan 0.000 0.576 177 R N 0.787 121.330 120.500 0.072 0.000 2.185 177 R HA -0.124 4.216 4.340 0.000 0.000 0.247 177 R C 1.760 178.128 176.300 0.114 0.000 1.159 177 R CA 1.663 57.835 56.100 0.119 0.000 0.988 177 R CB -0.437 29.945 30.300 0.135 0.000 0.871 177 R HN 0.677 nan 8.270 nan 0.000 0.458 178 R N -0.618 119.940 120.500 0.097 0.000 2.290 178 R HA 0.127 4.467 4.340 0.000 0.000 0.197 178 R C -0.120 176.219 176.300 0.064 0.000 0.913 178 R CA -0.248 55.888 56.100 0.061 0.000 1.040 178 R CB 0.155 30.475 30.300 0.034 0.000 0.992 178 R HN 0.079 nan 8.270 nan 0.000 0.500 179 F N 1.959 121.908 119.950 -0.001 0.000 2.472 179 F HA 0.102 4.630 4.527 0.000 0.000 0.364 179 F C 0.187 175.950 175.800 -0.063 0.000 1.090 179 F CA -0.710 57.282 58.000 -0.012 0.000 1.188 179 F CB 0.447 39.475 39.000 0.048 0.000 1.105 179 F HN -0.203 nan 8.300 nan 0.000 0.536 180 L N 5.789 126.751 121.223 -0.434 0.000 2.490 180 L HA 0.014 4.354 4.340 0.000 0.000 0.274 180 L C 1.576 178.373 176.870 -0.121 0.000 1.201 180 L CA 0.737 55.429 54.840 -0.246 0.000 0.869 180 L CB 0.654 42.527 42.059 -0.310 0.000 1.123 180 L HN 0.750 nan 8.230 nan 0.000 0.484 181 T N 3.066 117.568 114.554 -0.087 0.000 2.720 181 T HA -0.216 4.134 4.350 0.000 0.000 0.268 181 T C 1.731 176.378 174.700 -0.087 0.000 1.037 181 T CA 1.661 63.713 62.100 -0.079 0.000 1.144 181 T CB -0.240 68.570 68.868 -0.097 0.000 0.864 181 T HN 0.526 nan 8.240 nan 0.000 0.444 182 I N 1.556 122.068 120.570 -0.096 0.000 2.493 182 I HA -0.088 4.082 4.170 0.000 0.000 0.254 182 I C 1.226 177.301 176.117 -0.071 0.000 1.160 182 I CA 1.208 62.462 61.300 -0.077 0.000 1.445 182 I CB -0.287 37.669 38.000 -0.073 0.000 1.086 182 I HN 0.034 nan 8.210 nan 0.000 0.433 183 D N 0.047 120.385 120.400 -0.103 0.000 2.363 183 D HA 0.030 4.670 4.640 0.000 0.000 0.226 183 D C 2.007 178.375 176.300 0.112 0.000 1.020 183 D CA 0.798 54.759 54.000 -0.065 0.000 0.892 183 D CB -0.010 40.600 40.800 -0.317 0.000 0.900 183 D HN 0.417 nan 8.370 nan 0.000 0.531 184 I N 0.219 120.805 120.570 0.026 0.000 3.419 184 I HA -0.061 4.110 4.170 0.000 0.000 0.286 184 I C 2.207 178.298 176.117 -0.043 0.000 1.268 184 I CA 0.178 61.410 61.300 -0.114 0.000 1.414 184 I CB 0.028 37.791 38.000 -0.394 0.000 1.074 184 I HN -0.089 nan 8.210 nan 0.000 0.457 185 E N 2.274 122.461 120.200 -0.021 0.000 2.114 185 E HA -0.238 4.113 4.350 0.000 0.000 0.199 185 E C -0.620 175.988 176.600 0.013 0.000 1.008 185 E CA 1.820 58.215 56.400 -0.007 0.000 0.810 185 E CB -0.609 29.084 29.700 -0.011 0.000 0.739 185 E HN 0.307 nan 8.360 nan 0.000 0.456 186 P HA -0.129 nan 4.420 nan 0.000 0.216 186 P C 0.544 177.870 177.300 0.043 0.000 1.150 186 P CA 1.353 64.474 63.100 0.036 0.000 0.837 186 P CB -0.038 31.690 31.700 0.046 0.000 0.786 187 D N -0.773 119.660 120.400 0.055 0.000 2.183 187 D HA -0.024 4.617 4.640 0.000 0.000 0.203 187 D C 2.059 178.392 176.300 0.055 0.000 0.969 187 D CA 0.728 54.770 54.000 0.070 0.000 0.842 187 D CB -0.362 40.516 40.800 0.130 0.000 0.957 187 D HN 0.224 nan 8.370 nan 0.000 0.484 188 I N 1.072 121.665 120.570 0.039 0.000 2.286 188 I HA -0.176 3.994 4.170 0.000 0.000 0.245 188 I C 2.325 178.463 176.117 0.034 0.000 1.104 188 I CA 0.755 62.076 61.300 0.035 0.000 1.397 188 I CB -0.110 37.903 38.000 0.020 0.000 1.072 188 I HN -0.129 nan 8.210 nan 0.000 0.417 189 E N 0.844 121.061 120.200 0.029 0.000 2.049 189 E HA -0.209 4.142 4.350 0.000 0.000 0.198 189 E C 2.219 178.836 176.600 0.028 0.000 1.007 189 E CA 1.957 58.373 56.400 0.026 0.000 0.809 189 E CB -0.610 29.104 29.700 0.023 0.000 0.749 189 E HN 0.419 nan 8.360 nan 0.000 0.450 190 T N 1.691 116.263 114.554 0.031 0.000 2.803 190 T HA -0.117 4.234 4.350 0.000 0.000 0.269 190 T C 2.002 176.721 174.700 0.030 0.000 1.052 190 T CA 0.919 63.037 62.100 0.029 0.000 1.136 190 T CB -0.104 68.782 68.868 0.031 0.000 0.864 190 T HN 0.110 nan 8.240 nan 0.000 0.467 191 L N -0.511 120.733 121.223 0.036 0.000 2.307 191 L HA 0.167 4.507 4.340 0.000 0.000 0.211 191 L C 2.196 179.089 176.870 0.038 0.000 1.099 191 L CA 0.140 55.003 54.840 0.038 0.000 0.816 191 L CB -0.333 41.753 42.059 0.045 0.000 0.952 191 L HN 0.169 nan 8.230 nan 0.000 0.455 192 L N -0.301 120.944 121.223 0.036 0.000 2.109 192 L HA -0.073 4.268 4.340 0.000 0.000 0.207 192 L C 2.509 179.398 176.870 0.031 0.000 1.086 192 L CA 1.530 56.391 54.840 0.035 0.000 0.760 192 L CB -0.546 41.533 42.059 0.032 0.000 0.910 192 L HN 0.061 nan 8.230 nan 0.000 0.437 193 S N -0.881 114.835 115.700 0.027 0.000 2.507 193 S HA 0.086 4.556 4.470 0.000 0.000 0.235 193 S C 0.792 175.407 174.600 0.023 0.000 0.988 193 S CA 0.905 59.119 58.200 0.024 0.000 0.944 193 S CB -0.264 62.949 63.200 0.021 0.000 0.762 193 S HN 0.681 nan 8.310 nan 0.000 0.526 194 Q N 0.000 119.816 119.800 0.026 0.000 2.315 194 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 194 Q CA 0.000 nan 55.803 nan 0.000 1.022 194 Q CB 0.000 nan 28.738 nan 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481