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 2oz3_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLSIPTIKQV RAFVLRXXXX XXXXXGDGHW IDDHISTPXG KYPEYRQSRR DATA SEQUENCE SFGINVLGTL VVEIEASDGN VGFAVTTGGE PAAYIVEKHL ARFLEGARVT DATA SEQUENCE DIERIWDQXY NSTLYYGRKG LVINTISGVD LALWDLLGKV RREPVHQLLG DATA SEQUENCE GAVRDELQFY ATGARPDLAQ KXGFIGGKXP LHHGPSEGEE GLKKNLEELA DATA SEQUENCE TXRERVGPDF WLXFDCWXSL DLNYATRLAR GAREYGLKWI EEALPPDDYW DATA SEQUENCE GYAELRRNAP TGXXVTTGEH EATRWGFRXL LEXGCCDIIQ PDVGWCGGVT DATA SEQUENCE ELLKISALAD AHNALVVPHG SSVYSYHFVA TRQNSPFAEF LXXAPKADQV DATA SEQUENCE VPXFHPQLLG EPVPENGRXR LSRLDQPGFG VTLNPECQLH RPYTHEG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.599 174.600 -0.002 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1 L N 4.034 125.255 121.223 -0.003 0.000 2.578 1 L HA 0.266 4.605 4.340 -0.001 0.000 0.279 1 L C 0.738 177.605 176.870 -0.005 0.000 1.227 1 L CA 0.841 55.679 54.840 -0.004 0.000 0.900 1 L CB 0.806 42.862 42.059 -0.006 0.000 1.144 1 L HN 0.661 nan 8.230 nan 0.000 0.496 2 S N 4.223 119.921 115.700 -0.003 0.000 2.549 2 S HA 0.350 4.819 4.470 -0.001 0.000 0.283 2 S C -0.202 174.395 174.600 -0.005 0.000 1.320 2 S CA -0.453 57.745 58.200 -0.003 0.000 1.058 2 S CB 0.091 63.291 63.200 -0.000 0.000 0.882 2 S HN 0.414 nan 8.310 nan 0.000 0.498 3 I N 7.536 128.102 120.570 -0.007 0.000 2.362 3 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 3 I C -1.813 174.300 176.117 -0.007 0.000 0.994 3 I CA -1.970 59.324 61.300 -0.011 0.000 1.158 3 I CB 1.873 39.863 38.000 -0.018 0.000 1.315 3 I HN 0.539 nan 8.210 nan 0.000 0.451 4 P HA 0.238 nan 4.420 nan 0.000 0.274 4 P C -0.549 176.750 177.300 -0.001 0.000 1.237 4 P CA -0.358 62.742 63.100 0.000 0.000 0.793 4 P CB 0.548 32.250 31.700 0.004 0.000 0.977 5 T N -1.462 113.095 114.554 0.005 0.000 2.927 5 T HA 0.553 4.902 4.350 -0.001 0.000 0.281 5 T C 0.523 175.231 174.700 0.014 0.000 0.998 5 T CA -0.869 61.236 62.100 0.007 0.000 1.019 5 T CB 0.497 69.371 68.868 0.010 0.000 1.061 5 T HN 0.195 nan 8.240 nan 0.000 0.518 6 I N 2.340 122.920 120.570 0.017 0.000 2.396 6 I HA 0.220 4.389 4.170 -0.001 0.000 0.289 6 I C 1.651 177.787 176.117 0.031 0.000 1.056 6 I CA -0.308 61.008 61.300 0.027 0.000 1.365 6 I CB 0.903 38.920 38.000 0.029 0.000 1.407 6 I HN 0.711 nan 8.210 nan 0.000 0.509 7 K N 4.343 124.764 120.400 0.036 0.000 2.099 7 K HA 0.055 4.375 4.320 -0.001 0.000 0.203 7 K C 0.322 176.949 176.600 0.045 0.000 1.047 7 K CA 1.070 57.378 56.287 0.035 0.000 0.963 7 K CB 0.406 32.925 32.500 0.032 0.000 0.759 7 K HN 0.643 nan 8.250 nan 0.000 0.451 8 Q N 0.131 119.966 119.800 0.058 0.000 2.295 8 Q HA 0.255 4.594 4.340 -0.001 0.000 0.268 8 Q C -1.941 174.114 176.000 0.092 0.000 1.010 8 Q CA -0.515 55.333 55.803 0.076 0.000 0.856 8 Q CB 2.162 30.933 28.738 0.055 0.000 1.349 8 Q HN -0.027 nan 8.270 nan 0.000 0.412 9 V N 4.216 124.201 119.914 0.118 0.000 2.513 9 V HA 0.824 4.943 4.120 -0.001 0.000 0.299 9 V C -1.357 174.794 176.094 0.095 0.000 1.035 9 V CA -0.305 62.048 62.300 0.089 0.000 0.889 9 V CB 1.671 33.514 31.823 0.034 0.000 0.988 9 V HN 0.874 nan 8.190 nan 0.000 0.440 10 R N 4.448 124.964 120.500 0.027 0.000 2.628 10 R HA 0.826 5.165 4.340 -0.001 0.000 0.288 10 R C -0.941 175.224 176.300 -0.225 0.000 0.980 10 R CA -0.377 55.639 56.100 -0.140 0.000 0.891 10 R CB 2.313 32.482 30.300 -0.218 0.000 1.188 10 R HN 0.955 nan 8.270 nan 0.000 0.450 11 A N 3.722 126.342 122.820 -0.334 0.000 2.287 11 A HA 0.702 5.021 4.320 -0.001 0.000 0.317 11 A C -1.055 176.278 177.584 -0.418 0.000 1.220 11 A CA -0.446 51.452 52.037 -0.232 0.000 0.835 11 A CB 0.296 19.259 19.000 -0.061 0.000 1.180 11 A HN 0.567 nan 8.150 nan 0.000 0.500 12 F N 0.964 120.941 119.950 0.044 0.000 2.671 12 F HA 0.806 5.333 4.527 -0.001 0.000 0.373 12 F C 0.130 175.957 175.800 0.045 0.000 1.122 12 F CA -1.026 56.980 58.000 0.011 0.000 1.082 12 F CB 2.038 41.051 39.000 0.023 0.000 1.399 12 F HN 0.241 nan 8.300 nan 0.000 0.509 13 V N 2.206 122.287 119.914 0.278 0.000 2.822 13 V HA 0.146 4.265 4.120 -0.001 0.000 0.275 13 V C -0.751 175.466 176.094 0.206 0.000 1.267 13 V CA -0.677 61.740 62.300 0.195 0.000 0.933 13 V CB 1.455 33.372 31.823 0.156 0.000 1.082 13 V HN 0.537 nan 8.190 nan 0.000 0.465 14 L N 4.605 125.917 121.223 0.148 0.000 2.453 14 L HA 0.598 4.937 4.340 -0.001 0.000 0.261 14 L C 0.664 177.587 176.870 0.089 0.000 1.179 14 L CA -0.458 54.445 54.840 0.105 0.000 0.813 14 L CB 0.815 42.915 42.059 0.068 0.000 1.110 14 L HN 0.549 nan 8.230 nan 0.000 0.466 26 D N 0.335 120.752 120.400 0.028 0.000 2.350 26 D HA 0.510 5.149 4.640 -0.001 0.000 0.245 26 D C 0.902 177.222 176.300 0.034 0.000 1.036 26 D CA 0.816 54.828 54.000 0.020 0.000 0.848 26 D CB 1.507 42.309 40.800 0.003 0.000 1.307 26 D HN 1.620 nan 8.370 nan 0.000 0.469 27 G N 2.127 110.949 108.800 0.037 0.000 2.147 27 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 27 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 27 G C 0.273 175.207 174.900 0.057 0.000 1.005 27 G CA 0.123 45.248 45.100 0.042 0.000 0.713 27 G HN 0.693 nan 8.290 nan 0.000 0.515 28 H N 0.422 119.475 119.070 -0.028 0.000 2.610 28 H HA 0.225 4.780 4.556 -0.001 0.000 0.336 28 H C 1.846 177.139 175.328 -0.059 0.000 1.087 28 H CA -0.021 55.986 56.048 -0.067 0.000 1.405 28 H CB 0.254 29.910 29.762 -0.178 0.000 1.460 28 H HN 0.442 nan 8.280 nan 0.000 0.538 29 W N 5.389 126.783 121.300 0.157 0.000 2.341 29 W HA -0.149 4.510 4.660 -0.002 0.000 0.283 29 W C 0.972 177.624 176.519 0.222 0.000 1.215 29 W CA 0.457 57.907 57.345 0.174 0.000 1.211 29 W CB -0.702 28.827 29.460 0.114 0.000 1.131 29 W HN 0.534 nan 8.180 nan 0.000 0.552 30 I N 1.280 121.444 120.570 -0.676 0.000 3.111 30 I HA -0.144 4.025 4.170 -0.001 0.000 0.272 30 I C 0.850 176.702 176.117 -0.441 0.000 1.268 30 I CA 1.585 62.274 61.300 -1.018 0.000 1.467 30 I CB -0.306 36.847 38.000 -1.411 0.000 1.087 30 I HN -0.174 nan 8.210 nan 0.000 0.467 31 D N -0.261 119.997 120.400 -0.236 0.000 2.535 31 D HA 0.024 4.663 4.640 -0.001 0.000 0.229 31 D C -0.269 176.015 176.300 -0.026 0.000 1.238 31 D CA -0.122 53.783 54.000 -0.158 0.000 0.824 31 D CB 0.161 40.852 40.800 -0.182 0.000 1.045 31 D HN 0.035 nan 8.370 nan 0.000 0.500 32 D N 0.022 120.468 120.400 0.077 0.000 2.500 32 D HA 0.078 4.717 4.640 -0.001 0.000 0.219 32 D C -0.077 176.356 176.300 0.222 0.000 1.137 32 D CA -0.063 54.018 54.000 0.134 0.000 0.946 32 D CB -0.365 40.526 40.800 0.152 0.000 1.022 32 D HN 0.156 nan 8.370 nan 0.000 0.518 33 H N 3.380 122.483 119.070 0.056 0.000 2.791 33 H HA -0.170 4.385 4.556 -0.001 0.000 0.302 33 H C -0.457 174.982 175.328 0.184 0.000 1.198 33 H CA 0.151 56.240 56.048 0.067 0.000 1.145 33 H CB -0.782 28.963 29.762 -0.029 0.000 1.385 33 H HN 0.379 nan 8.280 nan 0.000 0.409 34 I N 1.422 122.114 120.570 0.203 0.000 2.587 34 I HA -0.061 4.108 4.170 -0.001 0.000 0.284 34 I C 1.408 177.580 176.117 0.092 0.000 1.134 34 I CA 0.498 61.885 61.300 0.145 0.000 1.410 34 I CB 0.571 38.569 38.000 -0.003 0.000 1.392 34 I HN 0.230 nan 8.210 nan 0.000 0.545 35 S N 5.718 121.481 115.700 0.104 0.000 2.555 35 S HA 0.171 4.641 4.470 -0.001 0.000 0.293 35 S C 0.350 175.056 174.600 0.176 0.000 1.248 35 S CA -0.166 58.092 58.200 0.097 0.000 1.096 35 S CB -0.285 62.950 63.200 0.059 0.000 0.881 35 S HN 0.845 nan 8.310 nan 0.000 0.498 36 T N 3.612 118.271 114.554 0.175 0.000 2.887 36 T HA 0.727 5.076 4.350 -0.001 0.000 0.292 36 T C -3.006 171.751 174.700 0.095 0.000 1.087 36 T CA -1.993 60.279 62.100 0.286 0.000 1.009 36 T CB 1.120 70.206 68.868 0.362 0.000 1.203 36 T HN 0.310 nan 8.240 nan 0.000 0.518 40 K N 0.023 120.356 120.400 -0.111 0.000 2.281 40 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 40 K C -0.067 176.347 176.600 -0.309 0.000 1.046 40 K CA 0.532 56.670 56.287 -0.248 0.000 0.938 40 K CB -0.290 31.981 32.500 -0.381 0.000 0.737 40 K HN 0.318 nan 8.250 nan 0.000 0.458 41 Y N 1.388 121.727 120.300 0.065 0.000 2.383 41 Y HA 0.230 4.779 4.550 -0.001 0.000 0.344 41 Y C -1.732 174.237 175.900 0.115 0.000 0.986 41 Y CA -2.950 55.221 58.100 0.118 0.000 1.175 41 Y CB 1.276 39.877 38.460 0.234 0.000 1.152 41 Y HN -0.084 nan 8.280 nan 0.000 0.511 42 P HA -0.198 nan 4.420 nan 0.000 0.216 42 P C 0.739 178.079 177.300 0.067 0.000 1.150 42 P CA 1.676 64.839 63.100 0.106 0.000 0.843 42 P CB 0.361 32.108 31.700 0.079 0.000 0.787 43 E N -1.852 118.369 120.200 0.035 0.000 2.209 43 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 43 E C 0.866 177.298 176.600 -0.282 0.000 0.993 43 E CA 1.223 57.521 56.400 -0.171 0.000 0.819 43 E CB -0.875 28.626 29.700 -0.331 0.000 0.745 43 E HN 0.479 nan 8.360 nan 0.000 0.477 44 Y N -0.806 119.561 120.300 0.111 0.000 2.584 44 Y HA 0.329 4.878 4.550 -0.001 0.000 0.254 44 Y C 1.790 177.758 175.900 0.115 0.000 1.177 44 Y CA -0.473 57.713 58.100 0.143 0.000 1.216 44 Y CB 0.388 38.981 38.460 0.222 0.000 1.172 44 Y HN -0.120 nan 8.280 nan 0.000 0.529 45 R N 0.115 120.684 120.500 0.115 0.000 2.100 45 R HA -0.124 4.215 4.340 -0.001 0.000 0.220 45 R C 2.055 178.204 176.300 -0.251 0.000 1.091 45 R CA 1.041 57.109 56.100 -0.053 0.000 0.986 45 R CB 0.225 30.468 30.300 -0.095 0.000 0.888 45 R HN 0.216 nan 8.270 nan 0.000 0.444 46 Q N 0.194 119.902 119.800 -0.155 0.000 2.123 46 Q HA 0.026 4.365 4.340 -0.001 0.000 0.199 46 Q C -0.198 175.764 176.000 -0.064 0.000 0.966 46 Q CA 1.116 56.849 55.803 -0.117 0.000 0.845 46 Q CB 0.268 29.005 28.738 -0.002 0.000 0.907 46 Q HN 0.113 nan 8.270 nan 0.000 0.439 47 S N -0.827 114.845 115.700 -0.047 0.000 2.672 47 S HA 0.422 4.891 4.470 -0.001 0.000 0.291 47 S C -0.013 174.503 174.600 -0.139 0.000 1.145 47 S CA -0.771 57.379 58.200 -0.083 0.000 1.013 47 S CB 0.755 63.908 63.200 -0.078 0.000 1.017 47 S HN 0.373 nan 8.310 nan 0.000 0.487 48 R N 2.767 123.100 120.500 -0.278 0.000 2.148 48 R HA 0.062 4.402 4.340 -0.001 0.000 0.223 48 R C 1.940 177.707 176.300 -0.888 0.000 1.088 48 R CA 0.728 56.417 56.100 -0.686 0.000 0.985 48 R CB -0.075 29.853 30.300 -0.619 0.000 0.880 48 R HN 0.606 nan 8.270 nan 0.000 0.451 49 R N 0.680 120.903 120.500 -0.462 0.000 2.127 49 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 49 R C 2.474 178.627 176.300 -0.245 0.000 1.134 49 R CA 1.766 57.669 56.100 -0.328 0.000 0.975 49 R CB -0.343 29.835 30.300 -0.203 0.000 0.865 49 R HN 0.277 nan 8.270 nan 0.000 0.447 50 S N 1.156 116.754 115.700 -0.170 0.000 2.402 50 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 50 S C 1.807 176.557 174.600 0.250 0.000 1.021 50 S CA 1.060 59.278 58.200 0.030 0.000 0.974 50 S CB -0.434 62.796 63.200 0.050 0.000 0.800 50 S HN 0.499 nan 8.310 nan 0.000 0.484 51 F N 0.852 120.934 119.950 0.220 0.000 2.743 51 F HA 0.593 5.120 4.527 -0.001 0.000 0.297 51 F C 1.294 177.101 175.800 0.011 0.000 1.131 51 F CA -0.317 57.710 58.000 0.045 0.000 1.426 51 F CB -0.641 38.268 39.000 -0.152 0.000 1.116 51 F HN 0.343 nan 8.300 nan 0.000 0.583 52 G N 1.577 110.262 108.800 -0.193 0.000 2.237 52 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.153 52 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.153 52 G C 0.668 175.517 174.900 -0.086 0.000 1.039 52 G CA 0.099 45.153 45.100 -0.077 0.000 0.719 52 G HN 0.540 nan 8.290 nan 0.000 0.491 53 I N -0.607 119.766 120.570 -0.328 0.000 2.530 53 I HA -0.072 4.098 4.170 -0.001 0.000 0.257 53 I C 1.688 177.762 176.117 -0.071 0.000 1.179 53 I CA 1.642 62.848 61.300 -0.156 0.000 1.440 53 I CB 0.056 37.847 38.000 -0.349 0.000 1.087 53 I HN 0.407 nan 8.210 nan 0.000 0.440 54 N N -1.203 117.433 118.700 -0.107 0.000 2.238 54 N HA 0.051 4.790 4.740 -0.001 0.000 0.222 54 N C 1.200 176.693 175.510 -0.029 0.000 1.133 54 N CA -0.222 52.784 53.050 -0.073 0.000 0.854 54 N CB 0.964 39.383 38.487 -0.112 0.000 1.041 54 N HN 0.094 nan 8.380 nan 0.000 0.510 55 V N 0.519 120.432 119.914 -0.002 0.000 2.809 55 V HA -0.041 4.078 4.120 -0.001 0.000 0.256 55 V C 1.660 177.774 176.094 0.033 0.000 1.080 55 V CA 1.305 63.614 62.300 0.017 0.000 1.102 55 V CB -0.073 31.769 31.823 0.032 0.000 0.705 55 V HN 0.353 nan 8.190 nan 0.000 0.475 56 L N -0.076 121.173 121.223 0.044 0.000 2.049 56 L HA 0.386 4.725 4.340 -0.001 0.000 0.203 56 L C 1.379 178.281 176.870 0.053 0.000 1.074 56 L CA 1.026 55.899 54.840 0.055 0.000 0.749 56 L CB -0.853 41.245 42.059 0.066 0.000 0.907 56 L HN 0.496 nan 8.230 nan 0.000 0.439 57 G N -0.325 108.499 108.800 0.040 0.000 2.795 57 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.664 57 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.664 57 G C -0.311 174.620 174.900 0.053 0.000 1.381 57 G CA -0.521 44.600 45.100 0.036 0.000 0.853 57 G HN 0.059 nan 8.290 nan 0.000 0.545 58 T N 1.022 115.609 114.554 0.055 0.000 2.743 58 T HA 0.467 4.817 4.350 -0.001 0.000 0.293 58 T C 0.484 175.247 174.700 0.106 0.000 0.945 58 T CA -0.023 62.117 62.100 0.067 0.000 1.030 58 T CB 1.260 70.158 68.868 0.050 0.000 0.912 58 T HN 0.935 nan 8.240 nan 0.000 0.483 59 L N 5.869 127.158 121.223 0.111 0.000 2.305 59 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 59 L C -0.752 176.221 176.870 0.171 0.000 1.085 59 L CA -0.102 54.817 54.840 0.132 0.000 0.813 59 L CB 0.736 42.857 42.059 0.102 0.000 1.157 59 L HN 0.392 nan 8.230 nan 0.000 0.436 60 V N 5.942 125.991 119.914 0.224 0.000 2.409 60 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 60 V C -0.329 175.946 176.094 0.301 0.000 1.020 60 V CA -0.714 61.764 62.300 0.297 0.000 0.848 60 V CB 1.630 33.652 31.823 0.330 0.000 0.990 60 V HN 0.535 nan 8.190 nan 0.000 0.430 61 V N 4.748 124.823 119.914 0.267 0.000 2.370 61 V HA 0.439 4.558 4.120 -0.001 0.000 0.283 61 V C 0.033 176.304 176.094 0.295 0.000 1.023 61 V CA -0.455 61.972 62.300 0.212 0.000 0.857 61 V CB 1.596 33.496 31.823 0.127 0.000 0.985 61 V HN 0.879 nan 8.190 nan 0.000 0.443 62 E N 4.977 125.348 120.200 0.285 0.000 2.183 62 E HA 0.609 4.959 4.350 -0.001 0.000 0.271 62 E C -1.203 175.518 176.600 0.201 0.000 0.919 62 E CA -0.623 55.959 56.400 0.303 0.000 0.781 62 E CB 2.800 32.725 29.700 0.375 0.000 1.140 62 E HN 0.516 nan 8.360 nan 0.000 0.402 63 I N 2.222 122.905 120.570 0.188 0.000 2.439 63 I HA 0.182 4.351 4.170 -0.001 0.000 0.285 63 I C -0.229 175.960 176.117 0.120 0.000 1.021 63 I CA -0.456 60.922 61.300 0.131 0.000 1.091 63 I CB 1.831 39.896 38.000 0.108 0.000 1.242 63 I HN 0.388 nan 8.210 nan 0.000 0.439 64 E N 5.750 126.010 120.200 0.099 0.000 2.146 64 E HA 0.658 5.007 4.350 -0.001 0.000 0.282 64 E C -0.768 175.869 176.600 0.061 0.000 0.989 64 E CA -0.513 55.937 56.400 0.083 0.000 0.799 64 E CB 1.542 31.290 29.700 0.078 0.000 1.088 64 E HN 0.722 nan 8.360 nan 0.000 0.397 65 A N 2.743 125.595 122.820 0.053 0.000 2.264 65 A HA 0.246 4.565 4.320 -0.001 0.000 0.304 65 A C 1.022 178.625 177.584 0.031 0.000 1.100 65 A CA 0.012 52.071 52.037 0.037 0.000 0.839 65 A CB 0.967 19.985 19.000 0.029 0.000 1.121 65 A HN 0.798 nan 8.150 nan 0.000 0.496 66 S N -0.137 115.577 115.700 0.023 0.000 2.481 66 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 66 S C 0.870 175.481 174.600 0.018 0.000 0.996 66 S CA 1.302 59.514 58.200 0.020 0.000 0.942 66 S CB -0.336 62.873 63.200 0.015 0.000 0.768 66 S HN 0.807 nan 8.310 nan 0.000 0.520 67 D N 0.294 120.705 120.400 0.018 0.000 2.349 67 D HA 0.233 4.872 4.640 -0.001 0.000 0.224 67 D C 1.468 177.781 176.300 0.022 0.000 1.029 67 D CA 0.748 54.759 54.000 0.018 0.000 0.879 67 D CB -0.443 40.366 40.800 0.014 0.000 0.906 67 D HN 0.588 nan 8.370 nan 0.000 0.528 68 G N 0.059 108.876 108.800 0.028 0.000 2.284 68 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 68 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 68 G C 0.248 175.173 174.900 0.041 0.000 1.009 68 G CA -0.204 44.915 45.100 0.032 0.000 0.625 68 G HN 0.373 nan 8.290 nan 0.000 0.501 69 N N 0.612 119.338 118.700 0.042 0.000 2.407 69 N HA 0.338 5.078 4.740 -0.001 0.000 0.250 69 N C -0.222 175.331 175.510 0.072 0.000 1.236 69 N CA 0.837 53.920 53.050 0.055 0.000 0.879 69 N CB 1.488 40.002 38.487 0.046 0.000 1.088 69 N HN 0.272 nan 8.380 nan 0.000 0.450 70 V N 1.072 121.045 119.914 0.098 0.000 2.443 70 V HA 0.472 4.592 4.120 -0.001 0.000 0.293 70 V C 0.670 176.881 176.094 0.194 0.000 1.021 70 V CA -0.956 61.423 62.300 0.131 0.000 0.848 70 V CB 1.649 33.545 31.823 0.121 0.000 0.998 70 V HN 0.711 nan 8.190 nan 0.000 0.424 71 G N 3.723 112.643 108.800 0.200 0.000 2.389 71 G HA2 0.775 4.735 3.960 -0.001 0.000 0.317 71 G HA3 0.775 4.735 3.960 -0.001 0.000 0.317 71 G C -1.070 174.051 174.900 0.368 0.000 1.137 71 G CA -0.402 44.850 45.100 0.252 0.000 0.870 71 G HN 0.802 nan 8.290 nan 0.000 0.496 72 F N -0.063 120.001 119.950 0.190 0.000 2.643 72 F HA 0.879 5.405 4.527 -0.001 0.000 0.314 72 F C -0.488 175.448 175.800 0.226 0.000 1.096 72 F CA -1.397 56.720 58.000 0.195 0.000 0.953 72 F CB 1.718 40.828 39.000 0.183 0.000 1.345 72 F HN 0.813 nan 8.300 nan 0.000 0.468 73 A N 1.462 124.312 122.820 0.049 0.000 2.549 73 A HA 0.730 5.049 4.320 -0.001 0.000 0.297 73 A C -1.456 176.200 177.584 0.121 0.000 1.061 73 A CA -0.325 51.614 52.037 -0.162 0.000 0.690 73 A CB 1.493 20.314 19.000 -0.299 0.000 1.287 73 A HN 1.986 nan 8.150 nan 0.000 0.402 74 V N -0.402 119.613 119.914 0.169 0.000 2.513 74 V HA 0.973 5.092 4.120 -0.001 0.000 0.299 74 V C -0.318 175.904 176.094 0.213 0.000 1.035 74 V CA 0.337 62.805 62.300 0.280 0.000 0.889 74 V CB 1.117 33.191 31.823 0.417 0.000 0.988 74 V HN 1.479 nan 8.190 nan 0.000 0.440 75 T N 2.408 117.056 114.554 0.157 0.000 2.739 75 T HA 0.519 4.868 4.350 -0.001 0.000 0.303 75 T C -0.166 174.591 174.700 0.095 0.000 1.389 75 T CA 0.119 62.290 62.100 0.117 0.000 1.001 75 T CB 1.752 70.640 68.868 0.033 0.000 1.436 75 T HN 1.061 nan 8.240 nan 0.000 0.500 76 T N 0.603 115.211 114.554 0.090 0.000 2.828 76 T HA 0.574 4.923 4.350 -0.001 0.000 0.290 76 T C 1.278 176.016 174.700 0.064 0.000 1.019 76 T CA 0.564 62.711 62.100 0.078 0.000 1.031 76 T CB 0.857 69.789 68.868 0.106 0.000 1.001 76 T HN 1.301 nan 8.240 nan 0.000 0.531 77 G N -0.854 107.984 108.800 0.063 0.000 3.006 77 G HA2 0.290 4.250 3.960 -0.001 0.000 0.195 77 G HA3 0.290 4.250 3.960 -0.001 0.000 0.195 77 G C 0.737 175.680 174.900 0.072 0.000 1.034 77 G CA 0.283 45.415 45.100 0.053 0.000 0.807 77 G HN 1.554 nan 8.290 nan 0.000 0.469 78 G N 0.555 109.407 108.800 0.086 0.000 2.582 78 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.288 78 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.288 78 G C 0.762 175.742 174.900 0.134 0.000 1.247 78 G CA 1.434 46.598 45.100 0.105 0.000 0.972 78 G HN 1.124 nan 8.290 nan 0.000 0.557 79 E N 1.148 121.440 120.200 0.154 0.000 2.077 79 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 79 E C 0.174 176.933 176.600 0.264 0.000 0.989 79 E CA 1.668 58.207 56.400 0.232 0.000 0.800 79 E CB -0.389 29.444 29.700 0.222 0.000 0.746 79 E HN 0.393 nan 8.360 nan 0.000 0.452 80 P HA -0.155 nan 4.420 nan 0.000 0.215 80 P C 0.880 178.247 177.300 0.111 0.000 1.153 80 P CA 1.926 65.084 63.100 0.096 0.000 0.853 80 P CB -0.037 31.691 31.700 0.047 0.000 0.788 81 A N 0.050 122.928 122.820 0.097 0.000 1.902 81 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 81 A C 2.337 179.973 177.584 0.086 0.000 1.181 81 A CA 2.032 54.113 52.037 0.073 0.000 0.623 81 A CB -1.605 17.425 19.000 0.050 0.000 0.818 81 A HN 0.188 nan 8.150 nan 0.000 0.443 82 A N -1.542 121.357 122.820 0.131 0.000 1.933 82 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 82 A C 2.112 179.755 177.584 0.099 0.000 1.175 82 A CA 1.648 53.772 52.037 0.144 0.000 0.628 82 A CB -0.842 18.288 19.000 0.217 0.000 0.814 82 A HN 0.728 nan 8.150 nan 0.000 0.444 83 Y N 0.337 120.543 120.300 -0.156 0.000 2.165 83 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 83 Y C 1.995 177.737 175.900 -0.263 0.000 1.155 83 Y CA 2.087 59.828 58.100 -0.598 0.000 1.164 83 Y CB -0.216 37.821 38.460 -0.704 0.000 0.978 83 Y HN 0.286 nan 8.280 nan 0.000 0.513 84 I N -1.315 119.305 120.570 0.084 0.000 2.202 84 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 84 I C 2.230 178.343 176.117 -0.008 0.000 1.091 84 I CA 1.060 62.423 61.300 0.105 0.000 1.368 84 I CB -0.545 37.548 38.000 0.155 0.000 1.058 84 I HN 0.054 nan 8.210 nan 0.000 0.410 85 V N 0.730 120.622 119.914 -0.036 0.000 2.255 85 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 85 V C 2.495 178.493 176.094 -0.159 0.000 1.051 85 V CA 1.942 64.200 62.300 -0.070 0.000 1.018 85 V CB -0.659 31.141 31.823 -0.038 0.000 0.641 85 V HN 0.424 nan 8.190 nan 0.000 0.445 86 E N 0.057 120.150 120.200 -0.178 0.000 2.028 86 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 86 E C 2.251 178.645 176.600 -0.343 0.000 0.984 86 E CA 0.901 57.161 56.400 -0.234 0.000 0.800 86 E CB -0.245 29.430 29.700 -0.042 0.000 0.758 86 E HN 0.499 nan 8.360 nan 0.000 0.448 87 K N -0.182 119.982 120.400 -0.393 0.000 2.228 87 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 87 K C 1.853 178.303 176.600 -0.249 0.000 1.051 87 K CA 0.837 56.876 56.287 -0.414 0.000 0.960 87 K CB -0.012 32.007 32.500 -0.802 0.000 0.743 87 K HN 0.358 nan 8.250 nan 0.000 0.458 88 H N -0.452 118.462 119.070 -0.260 0.000 2.317 88 H HA 0.234 4.789 4.556 -0.002 0.000 0.291 88 H C 1.927 177.128 175.328 -0.211 0.000 0.999 88 H CA 0.080 56.044 56.048 -0.139 0.000 1.336 88 H CB 0.534 30.321 29.762 0.041 0.000 1.485 88 H HN -0.122 nan 8.280 nan 0.000 0.597 89 L N 0.476 121.682 121.223 -0.028 0.000 2.270 89 L HA 0.102 4.441 4.340 -0.001 0.000 0.210 89 L C 2.683 179.467 176.870 -0.143 0.000 1.104 89 L CA 0.650 55.477 54.840 -0.021 0.000 0.804 89 L CB -0.223 41.830 42.059 -0.010 0.000 0.937 89 L HN 0.342 nan 8.230 nan 0.000 0.450 90 A N 1.491 124.140 122.820 -0.285 0.000 1.972 90 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 90 A C 2.362 179.766 177.584 -0.301 0.000 1.169 90 A CA 1.659 53.496 52.037 -0.335 0.000 0.635 90 A CB -0.572 17.993 19.000 -0.726 0.000 0.810 90 A HN 0.550 nan 8.150 nan 0.000 0.446 91 R N -1.557 118.675 120.500 -0.447 0.000 2.241 91 R HA -0.084 4.255 4.340 -0.001 0.000 0.224 91 R C 0.929 176.981 176.300 -0.414 0.000 1.101 91 R CA 1.712 57.540 56.100 -0.454 0.000 0.995 91 R CB -0.578 29.385 30.300 -0.562 0.000 0.870 91 R HN 0.422 nan 8.270 nan 0.000 0.463 92 F N -0.019 119.910 119.950 -0.034 0.000 2.754 92 F HA 0.228 4.754 4.527 -0.001 0.000 0.297 92 F C 1.448 177.236 175.800 -0.019 0.000 1.122 92 F CA 0.045 58.030 58.000 -0.024 0.000 1.400 92 F CB 0.100 39.076 39.000 -0.040 0.000 1.117 92 F HN -0.069 nan 8.300 nan 0.000 0.587 93 L N -0.913 120.360 121.223 0.084 0.000 2.445 93 L HA 0.155 4.494 4.340 -0.001 0.000 0.207 93 L C 0.580 177.471 176.870 0.036 0.000 1.053 93 L CA 0.462 55.338 54.840 0.060 0.000 0.841 93 L CB -0.113 41.970 42.059 0.040 0.000 1.074 93 L HN -0.188 nan 8.230 nan 0.000 0.479 94 E N 0.112 120.321 120.200 0.015 0.000 2.166 94 E HA 0.359 4.708 4.350 -0.001 0.000 0.279 94 E C 0.756 177.370 176.600 0.023 0.000 1.095 94 E CA 0.669 57.084 56.400 0.025 0.000 0.888 94 E CB 0.223 29.947 29.700 0.039 0.000 1.041 94 E HN 0.354 nan 8.360 nan 0.000 0.414 95 G N 2.484 111.299 108.800 0.025 0.000 2.218 95 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 95 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 95 G C 0.340 175.254 174.900 0.023 0.000 0.994 95 G CA -0.231 44.883 45.100 0.022 0.000 0.637 95 G HN 0.736 nan 8.290 nan 0.000 0.505 96 A N 0.665 123.501 122.820 0.027 0.000 2.340 96 A HA 0.770 5.089 4.320 -0.001 0.000 0.268 96 A C 0.784 178.375 177.584 0.011 0.000 1.100 96 A CA -0.103 51.948 52.037 0.025 0.000 0.803 96 A CB 0.324 19.345 19.000 0.034 0.000 1.043 96 A HN 0.525 nan 8.150 nan 0.000 0.488 97 R N 0.420 120.922 120.500 0.003 0.000 2.734 97 R HA 0.146 4.485 4.340 -0.001 0.000 0.266 97 R C 1.365 177.650 176.300 -0.025 0.000 1.044 97 R CA 0.385 56.479 56.100 -0.010 0.000 1.128 97 R CB 0.350 30.642 30.300 -0.013 0.000 1.010 97 R HN 0.693 nan 8.270 nan 0.000 0.461 98 V N -1.345 118.547 119.914 -0.036 0.000 3.141 98 V HA -0.145 3.974 4.120 -0.001 0.000 0.265 98 V C 1.587 177.613 176.094 -0.113 0.000 1.126 98 V CA 1.774 64.037 62.300 -0.062 0.000 1.141 98 V CB -0.703 31.088 31.823 -0.053 0.000 0.743 98 V HN 0.948 nan 8.190 nan 0.000 0.492 99 T N -3.287 111.208 114.554 -0.097 0.000 3.100 99 T HA 0.078 4.427 4.350 -0.001 0.000 0.253 99 T C 0.770 175.401 174.700 -0.115 0.000 1.118 99 T CA 0.466 62.491 62.100 -0.125 0.000 1.058 99 T CB -0.387 68.431 68.868 -0.085 0.000 0.953 99 T HN 0.406 nan 8.240 nan 0.000 0.515 100 D N 1.225 121.579 120.400 -0.077 0.000 2.841 100 D HA 0.289 4.929 4.640 -0.001 0.000 0.244 100 D C 1.240 177.515 176.300 -0.041 0.000 1.228 100 D CA -0.132 53.843 54.000 -0.041 0.000 0.872 100 D CB -0.402 40.394 40.800 -0.008 0.000 1.082 100 D HN 0.466 nan 8.370 nan 0.000 0.457 101 I N 0.126 120.635 120.570 -0.100 0.000 2.233 101 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 101 I C 2.286 178.428 176.117 0.043 0.000 1.093 101 I CA 0.714 61.952 61.300 -0.103 0.000 1.380 101 I CB 0.097 37.887 38.000 -0.350 0.000 1.067 101 I HN 0.006 nan 8.210 nan 0.000 0.413 102 E N 0.792 121.014 120.200 0.037 0.000 2.070 102 E HA -0.275 4.075 4.350 -0.001 0.000 0.197 102 E C 2.205 178.878 176.600 0.123 0.000 1.004 102 E CA 1.304 57.754 56.400 0.082 0.000 0.805 102 E CB -0.371 29.354 29.700 0.041 0.000 0.744 102 E HN 0.407 nan 8.360 nan 0.000 0.451 103 R N 0.464 121.010 120.500 0.077 0.000 2.075 103 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 103 R C 2.546 178.887 176.300 0.067 0.000 1.126 103 R CA 0.974 57.115 56.100 0.070 0.000 0.963 103 R CB -0.239 30.087 30.300 0.044 0.000 0.858 103 R HN 0.115 nan 8.270 nan 0.000 0.435 104 I N -0.573 120.040 120.570 0.073 0.000 2.226 104 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 104 I C 2.118 178.263 176.117 0.047 0.000 1.100 104 I CA 1.317 62.652 61.300 0.059 0.000 1.374 104 I CB -0.363 37.680 38.000 0.072 0.000 1.057 104 I HN 0.360 nan 8.210 nan 0.000 0.413 105 W N 2.130 123.419 121.300 -0.019 0.000 2.335 105 W HA -0.295 4.364 4.660 -0.002 0.000 0.311 105 W C 2.444 178.955 176.519 -0.014 0.000 1.213 105 W CA 2.219 59.561 57.345 -0.006 0.000 1.274 105 W CB -0.256 29.213 29.460 0.015 0.000 1.148 105 W HN 0.213 nan 8.180 nan 0.000 0.498 106 D N -0.126 120.458 120.400 0.305 0.000 2.117 106 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 106 D C 0.771 177.034 176.300 -0.062 0.000 0.987 106 D CA 1.111 55.239 54.000 0.214 0.000 0.829 106 D CB -0.181 40.739 40.800 0.200 0.000 0.961 106 D HN 0.290 nan 8.370 nan 0.000 0.460 110 N N 0.511 119.087 118.700 -0.207 0.000 2.396 110 N HA -0.041 4.698 4.740 -0.001 0.000 0.180 110 N C 1.166 176.589 175.510 -0.144 0.000 1.028 110 N CA 1.627 54.585 53.050 -0.153 0.000 0.893 110 N CB 0.111 38.586 38.487 -0.021 0.000 0.967 110 N HN 0.359 nan 8.380 nan 0.000 0.440 111 S N -0.719 114.870 115.700 -0.186 0.000 2.503 111 S HA -0.013 4.456 4.470 -0.001 0.000 0.217 111 S C 1.732 176.437 174.600 0.175 0.000 0.999 111 S CA 0.578 58.810 58.200 0.054 0.000 0.914 111 S CB 0.232 63.511 63.200 0.132 0.000 0.782 111 S HN 0.492 nan 8.310 nan 0.000 0.520 112 T N -0.585 113.853 114.554 -0.193 0.000 3.069 112 T HA 0.284 4.633 4.350 -0.001 0.000 0.252 112 T C 1.386 175.773 174.700 -0.521 0.000 1.053 112 T CA -0.212 61.657 62.100 -0.385 0.000 0.964 112 T CB -0.196 68.271 68.868 -0.668 0.000 1.005 112 T HN 0.040 nan 8.240 nan 0.000 0.532 113 L N 2.369 123.386 121.223 -0.344 0.000 2.079 113 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 113 L C 2.225 179.010 176.870 -0.142 0.000 1.081 113 L CA 1.579 56.217 54.840 -0.338 0.000 0.752 113 L CB -1.288 40.614 42.059 -0.261 0.000 0.896 113 L HN 0.683 nan 8.230 nan 0.000 0.433 114 Y N -1.629 118.659 120.300 -0.019 0.000 2.483 114 Y HA -0.194 4.355 4.550 -0.002 0.000 0.291 114 Y C 1.507 177.505 175.900 0.163 0.000 1.143 114 Y CA 1.197 59.339 58.100 0.071 0.000 1.289 114 Y CB -1.012 37.506 38.460 0.098 0.000 0.983 114 Y HN 0.407 nan 8.280 nan 0.000 0.556 115 Y N -1.941 118.050 120.300 -0.516 0.000 2.825 115 Y HA 0.731 5.280 4.550 -0.002 0.000 0.259 115 Y C 1.019 176.754 175.900 -0.275 0.000 1.113 115 Y CA -0.545 57.335 58.100 -0.366 0.000 1.241 115 Y CB 0.046 38.236 38.460 -0.449 0.000 1.331 115 Y HN 0.020 nan 8.280 nan 0.000 0.570 116 G N 1.042 109.513 108.800 -0.548 0.000 2.930 116 G HA2 0.377 4.336 3.960 -0.001 0.000 0.209 116 G HA3 0.377 4.336 3.960 -0.001 0.000 0.209 116 G C 0.473 175.214 174.900 -0.265 0.000 2.018 116 G CA 0.060 44.856 45.100 -0.507 0.000 0.751 116 G HN 0.202 nan 8.290 nan 0.000 0.770 117 R N -1.243 119.115 120.500 -0.237 0.000 1.706 117 R HA -0.179 4.160 4.340 -0.001 0.000 0.091 117 R C 0.181 176.539 176.300 0.098 0.000 0.932 117 R CA 2.154 58.248 56.100 -0.009 0.000 1.944 117 R CB -1.233 29.073 30.300 0.010 0.000 0.506 117 R HN 0.436 nan 8.270 nan 0.000 0.707 118 K N -0.504 119.895 120.400 -0.001 0.000 2.533 118 K HA 0.516 4.835 4.320 -0.001 0.000 0.272 118 K C 0.198 176.681 176.600 -0.195 0.000 0.985 118 K CA -0.280 56.007 56.287 -0.001 0.000 0.876 118 K CB 2.496 35.087 32.500 0.152 0.000 1.452 118 K HN 0.340 nan 8.250 nan 0.000 0.439 119 G N 0.903 109.395 108.800 -0.513 0.000 2.528 119 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.262 119 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.262 119 G C 0.500 175.067 174.900 -0.554 0.000 1.200 119 G CA 0.284 45.031 45.100 -0.589 0.000 0.951 119 G HN 0.519 nan 8.290 nan 0.000 0.566 120 L N 0.637 121.680 121.223 -0.300 0.000 2.021 120 L HA -0.089 4.250 4.340 -0.001 0.000 0.215 120 L C 3.174 179.900 176.870 -0.239 0.000 1.074 120 L CA 3.165 57.870 54.840 -0.225 0.000 0.760 120 L CB -0.908 41.093 42.059 -0.096 0.000 0.889 120 L HN 0.795 nan 8.230 nan 0.000 0.433 121 V N -0.353 119.403 119.914 -0.262 0.000 2.427 121 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 121 V C 2.436 178.361 176.094 -0.281 0.000 1.051 121 V CA 1.502 63.621 62.300 -0.302 0.000 1.048 121 V CB -0.558 30.965 31.823 -0.500 0.000 0.666 121 V HN 0.386 nan 8.190 nan 0.000 0.456 122 I N 0.634 121.033 120.570 -0.285 0.000 2.617 122 I HA -0.087 4.082 4.170 -0.001 0.000 0.256 122 I C 2.194 178.188 176.117 -0.206 0.000 1.167 122 I CA 0.995 62.175 61.300 -0.199 0.000 1.469 122 I CB -1.504 36.418 38.000 -0.129 0.000 1.098 122 I HN 0.373 nan 8.210 nan 0.000 0.436 123 N N 1.038 119.536 118.700 -0.335 0.000 2.104 123 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 123 N C 1.835 177.271 175.510 -0.123 0.000 1.024 123 N CA 1.857 54.753 53.050 -0.257 0.000 0.853 123 N CB -0.725 37.576 38.487 -0.310 0.000 1.008 123 N HN 0.326 nan 8.380 nan 0.000 0.424 124 T N 1.566 116.045 114.554 -0.126 0.000 2.812 124 T HA 0.094 4.443 4.350 -0.001 0.000 0.264 124 T C 2.142 176.800 174.700 -0.071 0.000 1.042 124 T CA 0.471 62.525 62.100 -0.077 0.000 1.140 124 T CB -0.168 68.655 68.868 -0.075 0.000 0.870 124 T HN 0.143 nan 8.240 nan 0.000 0.445 125 I N 1.530 122.033 120.570 -0.112 0.000 2.208 125 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 125 I C 2.632 178.748 176.117 -0.002 0.000 1.097 125 I CA 1.056 62.286 61.300 -0.116 0.000 1.363 125 I CB -0.378 37.477 38.000 -0.241 0.000 1.051 125 I HN 0.198 nan 8.210 nan 0.000 0.413 126 S N 0.745 116.464 115.700 0.032 0.000 2.383 126 S HA -0.140 4.329 4.470 -0.001 0.000 0.229 126 S C 2.150 176.769 174.600 0.032 0.000 1.030 126 S CA 1.272 59.520 58.200 0.081 0.000 1.002 126 S CB -0.899 62.332 63.200 0.053 0.000 0.829 126 S HN 0.652 nan 8.310 nan 0.000 0.467 127 G N 1.825 110.622 108.800 -0.005 0.000 2.459 127 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 127 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 127 G C 1.463 176.373 174.900 0.015 0.000 1.183 127 G CA 1.151 46.239 45.100 -0.020 0.000 0.776 127 G HN 0.436 nan 8.290 nan 0.000 0.552 128 V N 1.267 121.202 119.914 0.035 0.000 2.343 128 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 128 V C 2.412 178.573 176.094 0.112 0.000 1.051 128 V CA 2.373 64.709 62.300 0.060 0.000 1.036 128 V CB -0.565 31.278 31.823 0.033 0.000 0.654 128 V HN 0.494 nan 8.190 nan 0.000 0.451 129 D N -0.219 120.275 120.400 0.158 0.000 2.144 129 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 129 D C 2.063 178.578 176.300 0.359 0.000 0.984 129 D CA 1.163 55.333 54.000 0.284 0.000 0.834 129 D CB -0.104 40.938 40.800 0.403 0.000 0.955 129 D HN 0.375 nan 8.370 nan 0.000 0.465 130 L N -0.017 121.344 121.223 0.231 0.000 2.056 130 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 130 L C 2.549 179.612 176.870 0.322 0.000 1.078 130 L CA 1.074 56.061 54.840 0.244 0.000 0.749 130 L CB -0.456 41.489 42.059 -0.189 0.000 0.901 130 L HN 0.101 nan 8.230 nan 0.000 0.433 131 A N -0.132 122.787 122.820 0.164 0.000 1.972 131 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 131 A C 2.230 179.914 177.584 0.166 0.000 1.169 131 A CA 1.270 53.405 52.037 0.163 0.000 0.635 131 A CB -0.571 18.512 19.000 0.138 0.000 0.810 131 A HN 0.352 nan 8.150 nan 0.000 0.446 132 L N -2.754 118.554 121.223 0.141 0.000 2.056 132 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 132 L C 2.505 179.352 176.870 -0.038 0.000 1.078 132 L CA 1.237 56.096 54.840 0.031 0.000 0.749 132 L CB -0.401 41.642 42.059 -0.026 0.000 0.901 132 L HN 0.608 nan 8.230 nan 0.000 0.433 133 W N 0.237 121.572 121.300 0.058 0.000 2.402 133 W HA -0.186 4.473 4.660 -0.001 0.000 0.286 133 W C 2.351 178.749 176.519 -0.201 0.000 1.221 133 W CA 1.267 58.584 57.345 -0.048 0.000 1.257 133 W CB -0.203 29.250 29.460 -0.011 0.000 1.120 133 W HN 0.210 nan 8.180 nan 0.000 0.551 134 D N -0.026 120.436 120.400 0.103 0.000 2.097 134 D HA -0.197 4.443 4.640 -0.001 0.000 0.197 134 D C 2.069 178.388 176.300 0.031 0.000 0.984 134 D CA 1.227 55.231 54.000 0.007 0.000 0.826 134 D CB -0.292 40.641 40.800 0.221 0.000 0.973 134 D HN -0.038 nan 8.370 nan 0.000 0.460 135 L N 0.087 121.348 121.223 0.064 0.000 2.012 135 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 135 L C 2.129 178.993 176.870 -0.010 0.000 1.073 135 L CA 1.490 56.355 54.840 0.043 0.000 0.748 135 L CB -0.860 41.225 42.059 0.044 0.000 0.891 135 L HN 0.223 nan 8.230 nan 0.000 0.431 136 L N -0.426 120.760 121.223 -0.061 0.000 2.056 136 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 136 L C 2.329 179.164 176.870 -0.059 0.000 1.078 136 L CA 1.963 56.743 54.840 -0.100 0.000 0.749 136 L CB -1.253 40.666 42.059 -0.234 0.000 0.901 136 L HN 0.313 nan 8.230 nan 0.000 0.433 137 G N -1.118 107.652 108.800 -0.049 0.000 2.432 137 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 137 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 137 G C 1.713 176.592 174.900 -0.034 0.000 1.135 137 G CA 0.782 45.849 45.100 -0.054 0.000 0.767 137 G HN 0.357 nan 8.290 nan 0.000 0.550 138 K N -0.229 120.163 120.400 -0.014 0.000 2.031 138 K HA 0.043 4.362 4.320 -0.001 0.000 0.205 138 K C 2.606 179.213 176.600 0.011 0.000 1.049 138 K CA 0.841 57.138 56.287 0.016 0.000 0.939 138 K CB -0.239 32.291 32.500 0.049 0.000 0.717 138 K HN 0.157 nan 8.250 nan 0.000 0.438 139 V N 1.483 121.398 119.914 0.002 0.000 2.332 139 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 139 V C 2.038 178.127 176.094 -0.008 0.000 1.055 139 V CA 1.708 64.007 62.300 -0.003 0.000 1.038 139 V CB -0.412 31.403 31.823 -0.013 0.000 0.651 139 V HN 0.274 nan 8.190 nan 0.000 0.450 140 R N -0.671 119.819 120.500 -0.016 0.000 2.275 140 R HA 0.135 4.474 4.340 -0.001 0.000 0.199 140 R C 0.659 176.953 176.300 -0.010 0.000 0.989 140 R CA -0.029 56.062 56.100 -0.015 0.000 1.016 140 R CB 0.006 30.294 30.300 -0.021 0.000 0.918 140 R HN 0.398 nan 8.270 nan 0.000 0.473 141 R N 1.000 121.497 120.500 -0.006 0.000 3.423 141 R HA -0.164 4.176 4.340 -0.001 0.000 0.271 141 R C -1.028 175.268 176.300 -0.008 0.000 1.093 141 R CA 0.780 56.881 56.100 0.001 0.000 0.730 141 R CB -1.486 28.818 30.300 0.007 0.000 1.190 141 R HN 0.333 nan 8.270 nan 0.000 0.437 142 E N -0.213 119.973 120.200 -0.024 0.000 2.331 142 E HA 0.313 4.663 4.350 -0.001 0.000 0.275 142 E C -2.575 173.978 176.600 -0.077 0.000 0.895 142 E CA -2.396 53.975 56.400 -0.049 0.000 0.753 142 E CB 2.630 32.298 29.700 -0.054 0.000 1.216 142 E HN -0.126 nan 8.360 nan 0.000 0.434 143 P HA -0.024 nan 4.420 nan 0.000 0.271 143 P C 0.933 178.120 177.300 -0.188 0.000 1.218 143 P CA -0.039 63.005 63.100 -0.093 0.000 0.780 143 P CB 1.038 32.721 31.700 -0.030 0.000 0.901 144 V N 2.780 122.567 119.914 -0.213 0.000 2.380 144 V HA -0.295 3.824 4.120 -0.001 0.000 0.251 144 V C 2.488 178.586 176.094 0.006 0.000 1.063 144 V CA 2.748 64.925 62.300 -0.204 0.000 1.055 144 V CB -1.926 29.504 31.823 -0.655 0.000 0.657 144 V HN 0.769 nan 8.190 nan 0.000 0.455 145 H N -0.260 118.970 119.070 0.267 0.000 2.387 145 H HA -0.216 4.339 4.556 -0.001 0.000 0.299 145 H C 2.078 177.417 175.328 0.019 0.000 1.099 145 H CA 1.938 58.043 56.048 0.095 0.000 1.315 145 H CB -0.573 29.216 29.762 0.045 0.000 1.380 145 H HN 0.443 nan 8.280 nan 0.000 0.513 146 Q N 0.243 119.856 119.800 -0.312 0.000 2.291 146 Q HA 0.029 4.368 4.340 -0.001 0.000 0.205 146 Q C 2.068 178.041 176.000 -0.045 0.000 0.970 146 Q CA 1.086 56.801 55.803 -0.147 0.000 0.876 146 Q CB 0.107 28.723 28.738 -0.204 0.000 0.935 146 Q HN 0.575 nan 8.270 nan 0.000 0.455 147 L N -0.280 120.935 121.223 -0.013 0.000 2.240 147 L HA -0.052 4.287 4.340 -0.001 0.000 0.211 147 L C 1.146 178.068 176.870 0.087 0.000 1.106 147 L CA 0.551 55.451 54.840 0.100 0.000 0.793 147 L CB -0.066 42.156 42.059 0.272 0.000 0.927 147 L HN 0.189 nan 8.230 nan 0.000 0.446 148 L N 0.383 121.589 121.223 -0.028 0.000 2.928 148 L HA 0.350 4.690 4.340 -0.001 0.000 0.236 148 L C 1.072 177.879 176.870 -0.105 0.000 1.290 148 L CA 0.122 54.890 54.840 -0.120 0.000 1.099 148 L CB -0.219 41.678 42.059 -0.269 0.000 1.437 148 L HN 0.362 nan 8.230 nan 0.000 0.493 149 G N -0.653 108.120 108.800 -0.045 0.000 2.157 149 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.248 149 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.248 149 G C 0.598 175.478 174.900 -0.034 0.000 0.979 149 G CA -0.056 45.017 45.100 -0.045 0.000 0.650 149 G HN 0.944 nan 8.290 nan 0.000 0.529 150 G N -0.955 107.841 108.800 -0.007 0.000 2.733 150 G HA2 0.433 4.392 3.960 -0.001 0.000 0.686 150 G HA3 0.433 4.392 3.960 -0.001 0.000 0.686 150 G C 0.417 175.327 174.900 0.017 0.000 1.373 150 G CA 0.780 45.902 45.100 0.038 0.000 0.838 150 G HN 2.195 nan 8.290 nan 0.000 0.588 151 A N -0.211 122.638 122.820 0.048 0.000 2.425 151 A HA 0.675 4.994 4.320 -0.001 0.000 0.242 151 A C 1.743 179.290 177.584 -0.061 0.000 1.077 151 A CA 0.946 52.951 52.037 -0.053 0.000 0.781 151 A CB 0.800 19.722 19.000 -0.130 0.000 1.020 151 A HN 2.384 nan 8.150 nan 0.000 0.494 152 V N -0.862 119.001 119.914 -0.084 0.000 3.605 152 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 152 V C 0.472 176.525 176.094 -0.069 0.000 1.386 152 V CA 0.413 62.670 62.300 -0.071 0.000 1.053 152 V CB -1.117 30.661 31.823 -0.075 0.000 0.857 152 V HN 0.923 nan 8.190 nan 0.000 0.436 153 R N -1.083 119.365 120.500 -0.087 0.000 2.837 153 R HA 0.593 4.932 4.340 -0.001 0.000 0.271 153 R C -0.662 175.578 176.300 -0.100 0.000 0.993 153 R CA -0.606 55.442 56.100 -0.085 0.000 0.931 153 R CB 1.471 31.716 30.300 -0.090 0.000 1.206 153 R HN -0.064 nan 8.270 nan 0.000 0.474 154 D N 0.269 120.616 120.400 -0.088 0.000 2.305 154 D HA -0.036 4.603 4.640 -0.001 0.000 0.206 154 D C -0.065 176.169 176.300 -0.110 0.000 0.974 154 D CA 1.172 55.118 54.000 -0.089 0.000 0.871 154 D CB 0.566 41.326 40.800 -0.067 0.000 0.947 154 D HN 0.623 nan 8.370 nan 0.000 0.516 155 E N -0.032 120.095 120.200 -0.120 0.000 2.383 155 E HA 0.320 4.669 4.350 -0.001 0.000 0.275 155 E C -0.949 175.540 176.600 -0.185 0.000 0.918 155 E CA -0.727 55.586 56.400 -0.145 0.000 0.764 155 E CB 1.550 31.177 29.700 -0.123 0.000 1.252 155 E HN -0.139 nan 8.360 nan 0.000 0.449 156 L N 1.853 122.922 121.223 -0.257 0.000 2.395 156 L HA 0.251 4.590 4.340 -0.001 0.000 0.269 156 L C 0.095 176.670 176.870 -0.491 0.000 1.133 156 L CA -0.448 54.141 54.840 -0.419 0.000 0.812 156 L CB 0.858 42.547 42.059 -0.618 0.000 1.125 156 L HN 0.624 nan 8.230 nan 0.000 0.452 157 Q N 1.671 121.190 119.800 -0.468 0.000 2.365 157 Q HA 0.670 5.009 4.340 -0.001 0.000 0.269 157 Q C -1.552 174.250 176.000 -0.329 0.000 1.061 157 Q CA -0.658 54.947 55.803 -0.331 0.000 0.816 157 Q CB 2.166 30.834 28.738 -0.116 0.000 1.325 157 Q HN 0.267 nan 8.270 nan 0.000 0.446 158 F N 1.346 121.384 119.950 0.147 0.000 2.508 158 F HA 0.446 4.972 4.527 -0.002 0.000 0.325 158 F C -0.427 175.638 175.800 0.442 0.000 1.090 158 F CA -1.059 57.125 58.000 0.307 0.000 0.945 158 F CB 1.279 40.508 39.000 0.382 0.000 1.156 158 F HN 0.609 nan 8.300 nan 0.000 0.463 159 Y N 1.030 121.663 120.300 0.556 0.000 2.432 159 Y HA 0.856 5.405 4.550 -0.001 0.000 0.322 159 Y C -0.740 175.314 175.900 0.257 0.000 1.246 159 Y CA -1.689 56.630 58.100 0.365 0.000 1.268 159 Y CB 0.727 39.323 38.460 0.226 0.000 1.276 159 Y HN 0.674 nan 8.280 nan 0.000 0.499 160 A N 1.776 124.637 122.820 0.069 0.000 2.331 160 A HA 0.615 4.934 4.320 -0.001 0.000 0.320 160 A C -0.784 176.781 177.584 -0.031 0.000 1.138 160 A CA -0.789 51.079 52.037 -0.282 0.000 0.790 160 A CB 0.559 19.014 19.000 -0.907 0.000 1.206 160 A HN 0.803 nan 8.150 nan 0.000 0.470 161 T N 1.677 116.202 114.554 -0.048 0.000 2.743 161 T HA 0.701 5.050 4.350 -0.001 0.000 0.292 161 T C 0.389 174.949 174.700 -0.234 0.000 0.972 161 T CA 0.482 62.592 62.100 0.016 0.000 0.967 161 T CB 1.047 70.024 68.868 0.182 0.000 0.926 161 T HN 1.599 nan 8.240 nan 0.000 0.459 162 G N 0.965 109.451 108.800 -0.523 0.000 2.315 162 G HA2 0.485 4.444 3.960 -0.001 0.000 0.294 162 G HA3 0.485 4.444 3.960 -0.001 0.000 0.294 162 G C 0.223 174.571 174.900 -0.919 0.000 1.300 162 G CA -0.172 44.086 45.100 -1.403 0.000 0.843 162 G HN 0.603 nan 8.290 nan 0.000 0.527 163 A N -0.746 121.462 122.820 -1.020 0.000 2.208 163 A HA 0.342 4.661 4.320 -0.001 0.000 0.209 163 A C 1.113 178.579 177.584 -0.196 0.000 1.161 163 A CA 0.849 52.682 52.037 -0.340 0.000 0.782 163 A CB -0.067 18.903 19.000 -0.049 0.000 0.816 163 A HN 0.293 nan 8.150 nan 0.000 0.477 164 R N -0.049 120.296 120.500 -0.258 0.000 2.724 164 R HA 0.220 4.559 4.340 -0.001 0.000 0.284 164 R C -2.431 173.806 176.300 -0.105 0.000 1.481 164 R CA -1.879 54.138 56.100 -0.138 0.000 1.652 164 R CB 0.311 30.543 30.300 -0.112 0.000 1.175 164 R HN 0.245 nan 8.270 nan 0.000 0.613 165 P HA -0.167 nan 4.420 nan 0.000 0.222 165 P C 0.686 177.974 177.300 -0.020 0.000 1.147 165 P CA 1.121 64.243 63.100 0.038 0.000 0.790 165 P CB 0.336 32.097 31.700 0.101 0.000 0.780 166 D N 0.609 120.960 120.400 -0.083 0.000 2.144 166 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 166 D C 2.003 178.214 176.300 -0.148 0.000 0.984 166 D CA 1.077 54.986 54.000 -0.153 0.000 0.834 166 D CB -1.199 39.538 40.800 -0.104 0.000 0.955 166 D HN 0.228 nan 8.370 nan 0.000 0.465 167 L N 0.259 121.432 121.223 -0.083 0.000 2.179 167 L HA 0.078 4.417 4.340 -0.001 0.000 0.208 167 L C 2.854 179.728 176.870 0.007 0.000 1.096 167 L CA 0.824 55.637 54.840 -0.045 0.000 0.779 167 L CB -0.525 41.517 42.059 -0.029 0.000 0.922 167 L HN 0.047 nan 8.230 nan 0.000 0.443 168 A N -0.043 122.794 122.820 0.028 0.000 1.908 168 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 168 A C 2.295 180.036 177.584 0.261 0.000 1.181 168 A CA 1.927 54.073 52.037 0.182 0.000 0.627 168 A CB -0.603 18.460 19.000 0.105 0.000 0.818 168 A HN 0.482 nan 8.150 nan 0.000 0.445 169 Q N 0.155 119.897 119.800 -0.097 0.000 2.077 169 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 169 Q C 0.621 176.530 176.000 -0.152 0.000 0.989 169 Q CA 1.411 56.979 55.803 -0.392 0.000 0.853 169 Q CB -0.153 27.921 28.738 -1.107 0.000 0.907 169 Q HN 0.666 nan 8.270 nan 0.000 0.418 173 F N 1.374 121.380 119.950 0.093 0.000 2.490 173 F HA 0.355 4.882 4.527 -0.001 0.000 0.336 173 F C 2.080 177.986 175.800 0.177 0.000 1.178 173 F CA -0.020 58.072 58.000 0.153 0.000 1.301 173 F CB 0.841 39.971 39.000 0.216 0.000 1.175 173 F HN 0.106 nan 8.300 nan 0.000 0.593 174 I N -0.871 119.808 120.570 0.182 0.000 3.419 174 I HA 0.423 4.593 4.170 -0.001 0.000 0.286 174 I C 0.611 176.323 176.117 -0.675 0.000 1.268 174 I CA 0.446 61.588 61.300 -0.264 0.000 1.414 174 I CB -0.421 37.251 38.000 -0.546 0.000 1.074 174 I HN 0.468 nan 8.210 nan 0.000 0.457 175 G N 0.079 108.648 108.800 -0.384 0.000 2.673 175 G HA2 0.556 4.515 3.960 -0.001 0.000 0.292 175 G HA3 0.556 4.515 3.960 -0.001 0.000 0.292 175 G C -1.374 173.449 174.900 -0.128 0.000 1.450 175 G CA -0.291 44.437 45.100 -0.620 0.000 0.837 175 G HN 0.227 nan 8.290 nan 0.000 0.505 176 G N 0.079 108.776 108.800 -0.171 0.000 2.702 176 G HA2 0.577 4.536 3.960 -0.001 0.000 0.295 176 G HA3 0.577 4.536 3.960 -0.001 0.000 0.295 176 G C -0.553 174.292 174.900 -0.092 0.000 1.446 176 G CA -0.434 44.699 45.100 0.056 0.000 0.983 176 G HN 0.624 nan 8.290 nan 0.000 0.520 180 L N 2.114 123.316 121.223 -0.035 0.000 2.397 180 L HA 0.266 4.605 4.340 -0.001 0.000 0.271 180 L C 1.163 177.885 176.870 -0.247 0.000 1.148 180 L CA 0.530 55.247 54.840 -0.204 0.000 0.825 180 L CB 0.396 42.333 42.059 -0.203 0.000 1.117 180 L HN 0.498 nan 8.230 nan 0.000 0.456 181 H N 1.926 120.963 119.070 -0.055 0.000 2.750 181 H HA 0.300 4.855 4.556 -0.001 0.000 0.263 181 H C -0.617 174.466 175.328 -0.409 0.000 0.964 181 H CA -0.134 55.791 56.048 -0.205 0.000 1.205 181 H CB 0.398 29.948 29.762 -0.355 0.000 1.454 181 H HN 0.477 nan 8.280 nan 0.000 0.503 182 H N -0.098 119.090 119.070 0.197 0.000 2.609 182 H HA 0.408 4.963 4.556 -0.002 0.000 0.344 182 H C 0.151 175.489 175.328 0.017 0.000 1.040 182 H CA -0.485 55.650 56.048 0.145 0.000 1.216 182 H CB 1.887 31.728 29.762 0.132 0.000 1.529 182 H HN 0.336 nan 8.280 nan 0.000 0.519 183 G N 1.667 110.479 108.800 0.020 0.000 2.642 183 G HA2 0.264 4.223 3.960 -0.001 0.000 0.291 183 G HA3 0.264 4.223 3.960 -0.001 0.000 0.291 183 G C -1.723 172.890 174.900 -0.479 0.000 1.345 183 G CA -1.634 43.304 45.100 -0.270 0.000 1.043 183 G HN 0.236 nan 8.290 nan 0.000 0.528 184 P HA -0.091 nan 4.420 nan 0.000 0.218 184 P C 2.163 179.336 177.300 -0.211 0.000 1.149 184 P CA 1.918 64.626 63.100 -0.654 0.000 0.817 184 P CB 0.134 31.558 31.700 -0.460 0.000 0.785 185 S N -0.548 115.057 115.700 -0.160 0.000 2.474 185 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 185 S C 1.623 176.211 174.600 -0.019 0.000 0.997 185 S CA 0.951 59.104 58.200 -0.078 0.000 0.949 185 S CB -1.000 62.146 63.200 -0.091 0.000 0.766 185 S HN 0.235 nan 8.310 nan 0.000 0.517 186 E N 1.130 121.332 120.200 0.003 0.000 2.489 186 E HA 0.362 4.711 4.350 -0.001 0.000 0.193 186 E C 1.286 177.923 176.600 0.062 0.000 1.057 186 E CA 0.120 56.554 56.400 0.057 0.000 0.866 186 E CB -0.001 29.778 29.700 0.132 0.000 0.916 186 E HN 0.668 nan 8.360 nan 0.000 0.500 187 G N 1.661 110.512 108.800 0.084 0.000 2.553 187 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.242 187 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.242 187 G C 0.535 175.521 174.900 0.144 0.000 1.277 187 G CA 0.019 45.184 45.100 0.109 0.000 0.910 187 G HN 0.180 nan 8.290 nan 0.000 0.576 188 E N 0.239 120.488 120.200 0.083 0.000 2.150 188 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 188 E C 2.412 179.032 176.600 0.033 0.000 0.985 188 E CA 1.329 57.763 56.400 0.055 0.000 0.814 188 E CB -0.236 29.482 29.700 0.029 0.000 0.752 188 E HN 0.527 nan 8.360 nan 0.000 0.466 189 E N 0.329 120.538 120.200 0.014 0.000 2.038 189 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 189 E C 2.132 178.685 176.600 -0.079 0.000 1.000 189 E CA 1.293 57.675 56.400 -0.029 0.000 0.803 189 E CB -0.534 29.143 29.700 -0.039 0.000 0.750 189 E HN 0.351 nan 8.360 nan 0.000 0.448 190 G N 1.014 109.776 108.800 -0.063 0.000 2.422 190 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 190 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 190 G C 1.610 176.555 174.900 0.075 0.000 1.140 190 G CA 0.667 45.696 45.100 -0.118 0.000 0.775 190 G HN 0.220 nan 8.290 nan 0.000 0.545 191 L N 0.737 122.051 121.223 0.153 0.000 1.994 191 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 191 L C 2.700 179.604 176.870 0.056 0.000 1.071 191 L CA 2.019 56.927 54.840 0.114 0.000 0.745 191 L CB -0.682 41.374 42.059 -0.005 0.000 0.892 191 L HN 0.129 nan 8.230 nan 0.000 0.431 192 K N -0.484 119.934 120.400 0.030 0.000 2.074 192 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 192 K C 2.091 178.709 176.600 0.029 0.000 1.048 192 K CA 1.932 58.236 56.287 0.029 0.000 0.926 192 K CB -0.177 32.330 32.500 0.012 0.000 0.713 192 K HN 0.344 nan 8.250 nan 0.000 0.444 193 K N 0.473 120.864 120.400 -0.015 0.000 2.057 193 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 193 K C 1.873 178.555 176.600 0.138 0.000 1.049 193 K CA 1.248 57.532 56.287 -0.005 0.000 0.931 193 K CB -0.092 32.271 32.500 -0.228 0.000 0.714 193 K HN 0.123 nan 8.250 nan 0.000 0.440 194 N N 1.067 119.878 118.700 0.184 0.000 2.120 194 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 194 N C 1.807 177.464 175.510 0.245 0.000 1.024 194 N CA 1.172 54.344 53.050 0.203 0.000 0.852 194 N CB -0.173 38.349 38.487 0.059 0.000 1.003 194 N HN 0.152 nan 8.380 nan 0.000 0.424 195 L N 0.831 122.158 121.223 0.174 0.000 2.240 195 L HA -0.020 4.319 4.340 -0.001 0.000 0.211 195 L C 2.081 178.953 176.870 0.003 0.000 1.106 195 L CA 0.708 55.649 54.840 0.167 0.000 0.793 195 L CB -0.235 41.949 42.059 0.209 0.000 0.927 195 L HN 0.102 nan 8.230 nan 0.000 0.446 196 E N 0.254 120.470 120.200 0.027 0.000 2.106 196 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 196 E C 2.067 178.650 176.600 -0.029 0.000 0.984 196 E CA 0.960 57.345 56.400 -0.025 0.000 0.806 196 E CB 0.108 29.815 29.700 0.012 0.000 0.750 196 E HN 0.434 nan 8.360 nan 0.000 0.458 197 E N 0.236 120.477 120.200 0.068 0.000 2.085 197 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 197 E C 2.108 178.719 176.600 0.018 0.000 0.994 197 E CA 0.851 57.310 56.400 0.098 0.000 0.801 197 E CB -0.046 29.799 29.700 0.241 0.000 0.743 197 E HN 0.139 nan 8.360 nan 0.000 0.453 198 L N 0.685 121.911 121.223 0.005 0.000 2.109 198 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 198 L C 2.162 178.799 176.870 -0.388 0.000 1.086 198 L CA 1.830 56.561 54.840 -0.182 0.000 0.760 198 L CB -0.503 41.483 42.059 -0.121 0.000 0.910 198 L HN -0.004 nan 8.230 nan 0.000 0.437 199 A N -0.980 121.456 122.820 -0.640 0.000 1.908 199 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 199 A C 1.550 178.966 177.584 -0.280 0.000 1.181 199 A CA 1.758 53.333 52.037 -0.770 0.000 0.627 199 A CB -1.316 17.291 19.000 -0.655 0.000 0.818 199 A HN 0.522 nan 8.150 nan 0.000 0.445 203 E N 0.573 120.773 120.200 -0.000 0.000 2.118 203 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 203 E C 1.388 177.981 176.600 -0.012 0.000 0.992 203 E CA 1.534 57.937 56.400 0.005 0.000 0.804 203 E CB 0.105 29.802 29.700 -0.005 0.000 0.741 203 E HN 0.201 nan 8.360 nan 0.000 0.458 204 R N -0.337 120.145 120.500 -0.030 0.000 2.073 204 R HA -0.088 4.252 4.340 -0.001 0.000 0.229 204 R C 2.397 178.651 176.300 -0.075 0.000 1.120 204 R CA 1.361 57.429 56.100 -0.052 0.000 0.967 204 R CB -0.005 30.256 30.300 -0.065 0.000 0.862 204 R HN 0.249 nan 8.270 nan 0.000 0.436 205 V N -2.939 116.933 119.914 -0.070 0.000 3.506 205 V HA 0.399 4.518 4.120 -0.001 0.000 0.263 205 V C 0.918 176.994 176.094 -0.030 0.000 1.203 205 V CA 0.319 62.546 62.300 -0.121 0.000 1.133 205 V CB -0.619 31.122 31.823 -0.136 0.000 0.802 205 V HN 0.406 nan 8.190 nan 0.000 0.459 206 G N 1.404 110.209 108.800 0.009 0.000 2.796 206 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.226 206 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.226 206 G C -1.120 173.826 174.900 0.077 0.000 1.381 206 G CA -0.023 45.099 45.100 0.035 0.000 0.867 206 G HN 0.377 nan 8.290 nan 0.000 0.552 207 P HA 0.062 nan 4.420 nan 0.000 0.222 207 P C 0.736 178.096 177.300 0.100 0.000 1.153 207 P CA 1.738 64.885 63.100 0.078 0.000 0.798 207 P CB 0.148 31.882 31.700 0.056 0.000 0.796 208 D N -1.188 119.281 120.400 0.115 0.000 2.338 208 D HA 0.016 4.655 4.640 -0.001 0.000 0.208 208 D C 0.620 177.023 176.300 0.171 0.000 0.997 208 D CA -0.062 54.013 54.000 0.125 0.000 0.880 208 D CB -0.456 40.396 40.800 0.087 0.000 0.980 208 D HN 0.125 nan 8.370 nan 0.000 0.509 209 F N 1.953 121.913 119.950 0.017 0.000 2.578 209 F HA 0.045 4.571 4.527 -0.001 0.000 0.376 209 F C -0.063 175.794 175.800 0.095 0.000 1.085 209 F CA -0.887 57.105 58.000 -0.013 0.000 1.260 209 F CB 0.419 39.398 39.000 -0.035 0.000 1.095 209 F HN -0.154 nan 8.300 nan 0.000 0.573 210 W N 8.383 129.201 121.300 -0.803 0.000 2.303 210 W HA 0.382 5.041 4.660 -0.001 0.000 0.318 210 W C -0.573 175.528 176.519 -0.697 0.000 1.362 210 W CA -0.804 56.135 57.345 -0.677 0.000 1.234 210 W CB -0.245 28.779 29.460 -0.727 0.000 1.248 210 W HN 0.380 nan 8.180 nan 0.000 0.546 214 D N 2.313 122.952 120.400 0.399 0.000 2.198 214 D HA 0.383 5.022 4.640 -0.001 0.000 0.245 214 D C -0.068 176.424 176.300 0.321 0.000 1.079 214 D CA -0.200 54.026 54.000 0.376 0.000 0.854 214 D CB 1.836 42.870 40.800 0.389 0.000 1.148 214 D HN 0.649 nan 8.370 nan 0.000 0.456 215 C N 3.297 122.773 119.300 0.293 0.000 3.336 215 C HA 0.194 4.653 4.460 -0.001 0.000 0.291 215 C C 0.442 175.607 174.990 0.291 0.000 1.363 215 C CA -0.836 58.314 59.018 0.219 0.000 1.737 215 C CB -1.834 25.997 27.740 0.151 0.000 2.274 215 C HN 0.857 nan 8.230 nan 0.000 0.663 219 L N 2.238 123.420 121.223 -0.070 0.000 2.397 219 L HA 0.836 5.175 4.340 -0.001 0.000 0.266 219 L C -0.135 176.688 176.870 -0.079 0.000 1.040 219 L CA -0.980 53.812 54.840 -0.080 0.000 0.800 219 L CB 0.456 42.537 42.059 0.035 0.000 1.324 219 L HN 0.325 nan 8.230 nan 0.000 0.469 220 D N -1.386 118.994 120.400 -0.034 0.000 2.497 220 D HA 0.335 4.975 4.640 -0.001 0.000 0.243 220 D C 0.462 176.765 176.300 0.004 0.000 1.039 220 D CA -0.819 53.161 54.000 -0.033 0.000 1.052 220 D CB 1.312 42.096 40.800 -0.026 0.000 1.344 220 D HN 0.281 nan 8.370 nan 0.000 0.553 221 L N 0.637 121.849 121.223 -0.019 0.000 1.989 221 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 221 L C 1.697 178.581 176.870 0.023 0.000 1.071 221 L CA 1.983 56.815 54.840 -0.013 0.000 0.749 221 L CB -0.931 41.120 42.059 -0.014 0.000 0.890 221 L HN 0.690 nan 8.230 nan 0.000 0.431 222 N N -1.520 117.202 118.700 0.037 0.000 2.084 222 N HA -0.307 4.432 4.740 -0.001 0.000 0.190 222 N C 2.154 177.699 175.510 0.058 0.000 1.030 222 N CA 1.889 54.963 53.050 0.041 0.000 0.849 222 N CB -0.340 38.170 38.487 0.037 0.000 1.012 222 N HN 0.552 nan 8.380 nan 0.000 0.423 223 Y N 1.411 121.701 120.300 -0.017 0.000 2.145 223 Y HA -0.150 4.399 4.550 -0.002 0.000 0.286 223 Y C 2.527 178.423 175.900 -0.008 0.000 1.145 223 Y CA 2.015 60.108 58.100 -0.011 0.000 1.148 223 Y CB -0.512 37.938 38.460 -0.016 0.000 0.981 223 Y HN 0.181 nan 8.280 nan 0.000 0.507 224 A N -0.672 122.259 122.820 0.184 0.000 1.908 224 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 224 A C 2.204 179.806 177.584 0.030 0.000 1.181 224 A CA 2.429 54.528 52.037 0.103 0.000 0.627 224 A CB -1.391 17.648 19.000 0.064 0.000 0.818 224 A HN 0.520 nan 8.150 nan 0.000 0.445 225 T N -0.224 114.337 114.554 0.012 0.000 2.684 225 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 225 T C 2.059 176.740 174.700 -0.031 0.000 1.036 225 T CA 1.729 63.829 62.100 -0.001 0.000 1.148 225 T CB -0.260 68.610 68.868 0.002 0.000 0.863 225 T HN 0.563 nan 8.240 nan 0.000 0.436 226 R N 0.255 120.704 120.500 -0.085 0.000 2.092 226 R HA 0.048 4.387 4.340 -0.001 0.000 0.231 226 R C 2.423 178.634 176.300 -0.148 0.000 1.119 226 R CA 0.802 56.825 56.100 -0.128 0.000 0.970 226 R CB -0.614 29.574 30.300 -0.186 0.000 0.864 226 R HN 0.221 nan 8.270 nan 0.000 0.440 227 L N 1.096 122.188 121.223 -0.217 0.000 1.989 227 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 227 L C 2.301 179.187 176.870 0.025 0.000 1.071 227 L CA 2.149 56.915 54.840 -0.124 0.000 0.749 227 L CB -0.773 41.221 42.059 -0.108 0.000 0.890 227 L HN 0.151 nan 8.230 nan 0.000 0.431 228 A N -0.407 122.438 122.820 0.043 0.000 1.883 228 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 228 A C 2.498 180.115 177.584 0.054 0.000 1.186 228 A CA 2.050 54.135 52.037 0.080 0.000 0.624 228 A CB -0.712 18.333 19.000 0.076 0.000 0.822 228 A HN 0.536 nan 8.150 nan 0.000 0.444 229 R N -0.413 120.099 120.500 0.020 0.000 2.081 229 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 229 R C 2.197 178.500 176.300 0.005 0.000 1.131 229 R CA 1.890 57.992 56.100 0.005 0.000 0.960 229 R CB -0.958 29.334 30.300 -0.013 0.000 0.856 229 R HN 0.411 nan 8.270 nan 0.000 0.436 230 G N -0.503 108.305 108.800 0.014 0.000 2.442 230 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 230 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 230 G C 1.441 176.403 174.900 0.103 0.000 1.141 230 G CA 0.733 45.860 45.100 0.045 0.000 0.763 230 G HN 0.498 nan 8.290 nan 0.000 0.554 231 A N 0.938 123.844 122.820 0.144 0.000 2.119 231 A HA 0.113 4.432 4.320 -0.001 0.000 0.216 231 A C 2.296 179.949 177.584 0.115 0.000 1.152 231 A CA 1.306 53.482 52.037 0.232 0.000 0.708 231 A CB -0.293 18.862 19.000 0.258 0.000 0.805 231 A HN 0.491 nan 8.150 nan 0.000 0.460 232 R N 0.103 120.616 120.500 0.022 0.000 2.189 232 R HA -0.046 4.293 4.340 -0.001 0.000 0.218 232 R C 1.578 177.816 176.300 -0.102 0.000 1.074 232 R CA 1.427 57.514 56.100 -0.023 0.000 0.991 232 R CB -0.446 29.843 30.300 -0.017 0.000 0.883 232 R HN 0.564 nan 8.270 nan 0.000 0.457 233 E N 0.459 120.517 120.200 -0.237 0.000 2.130 233 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 233 E C 0.287 176.600 176.600 -0.478 0.000 0.998 233 E CA 1.337 57.459 56.400 -0.462 0.000 0.806 233 E CB 0.011 29.214 29.700 -0.828 0.000 0.738 233 E HN 0.570 nan 8.360 nan 0.000 0.459 234 Y N -1.073 119.233 120.300 0.010 0.000 2.607 234 Y HA 0.339 4.889 4.550 -0.002 0.000 0.266 234 Y C 1.044 176.933 175.900 -0.019 0.000 1.178 234 Y CA 0.111 58.211 58.100 -0.001 0.000 1.226 234 Y CB 0.804 39.264 38.460 0.001 0.000 1.144 234 Y HN 0.065 nan 8.280 nan 0.000 0.528 235 G N 1.266 110.099 108.800 0.057 0.000 2.305 235 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.287 235 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.287 235 G C -0.039 174.854 174.900 -0.013 0.000 1.036 235 G CA -0.026 45.084 45.100 0.018 0.000 0.887 235 G HN 0.359 nan 8.290 nan 0.000 0.505 236 L N -0.251 120.969 121.223 -0.005 0.000 2.584 236 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 236 L C 1.807 178.615 176.870 -0.105 0.000 1.195 236 L CA 1.359 56.154 54.840 -0.076 0.000 0.920 236 L CB 0.462 42.515 42.059 -0.010 0.000 1.173 236 L HN 0.338 nan 8.230 nan 0.000 0.489 237 K N 4.562 124.822 120.400 -0.233 0.000 2.062 237 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 237 K C -0.418 176.155 176.600 -0.046 0.000 1.051 237 K CA 1.306 57.431 56.287 -0.269 0.000 0.941 237 K CB 0.149 32.293 32.500 -0.594 0.000 0.719 237 K HN 0.742 nan 8.250 nan 0.000 0.440 238 W N -0.377 120.837 121.300 -0.144 0.000 3.137 238 W HA 0.457 5.116 4.660 -0.002 0.000 0.324 238 W C -1.778 174.758 176.519 0.029 0.000 1.253 238 W CA -1.373 55.935 57.345 -0.061 0.000 1.183 238 W CB 0.338 29.751 29.460 -0.078 0.000 1.424 238 W HN -0.166 nan 8.180 nan 0.000 0.566 239 I N 2.685 123.515 120.570 0.433 0.000 2.378 239 I HA 0.455 4.624 4.170 -0.001 0.000 0.291 239 I C -0.728 175.640 176.117 0.419 0.000 0.992 239 I CA -0.634 60.906 61.300 0.400 0.000 1.154 239 I CB 1.436 39.607 38.000 0.286 0.000 1.315 239 I HN 0.732 nan 8.210 nan 0.000 0.448 240 E N 6.850 127.315 120.200 0.442 0.000 2.199 240 E HA 0.236 4.585 4.350 -0.001 0.000 0.269 240 E C -0.518 176.255 176.600 0.288 0.000 0.899 240 E CA -0.418 56.201 56.400 0.366 0.000 0.772 240 E CB 1.149 31.146 29.700 0.494 0.000 1.155 240 E HN 0.658 nan 8.360 nan 0.000 0.408 241 E N 2.025 122.366 120.200 0.235 0.000 2.238 241 E HA -0.314 4.035 4.350 -0.001 0.000 0.219 241 E C 0.424 177.148 176.600 0.206 0.000 1.275 241 E CA 0.417 56.951 56.400 0.224 0.000 0.714 241 E CB -1.127 28.653 29.700 0.132 0.000 1.154 241 E HN 0.643 nan 8.360 nan 0.000 0.363 242 A N -0.079 122.870 122.820 0.215 0.000 1.969 242 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 242 A C 1.188 178.736 177.584 -0.060 0.000 1.169 242 A CA 0.928 53.010 52.037 0.076 0.000 0.635 242 A CB 0.227 19.262 19.000 0.058 0.000 0.810 242 A HN 0.287 nan 8.150 nan 0.000 0.445 243 L N -1.473 119.624 121.223 -0.209 0.000 2.303 243 L HA 0.423 4.762 4.340 -0.001 0.000 0.266 243 L C -2.660 174.108 176.870 -0.170 0.000 1.011 243 L CA -2.655 51.986 54.840 -0.332 0.000 0.818 243 L CB 1.338 42.963 42.059 -0.723 0.000 1.326 243 L HN -0.139 nan 8.230 nan 0.000 0.435 244 P HA 0.039 nan 4.420 nan 0.000 0.266 244 P C -2.041 175.209 177.300 -0.083 0.000 1.195 244 P CA -0.858 62.157 63.100 -0.141 0.000 0.768 244 P CB 0.042 31.662 31.700 -0.133 0.000 0.838 245 P HA -0.155 nan 4.420 nan 0.000 0.225 245 P C 0.436 177.517 177.300 -0.366 0.000 1.148 245 P CA 1.321 64.302 63.100 -0.198 0.000 0.779 245 P CB 0.190 31.753 31.700 -0.228 0.000 0.780 246 D N -0.194 120.065 120.400 -0.235 0.000 2.317 246 D HA -0.077 4.562 4.640 -0.001 0.000 0.211 246 D C 0.481 176.667 176.300 -0.188 0.000 0.966 246 D CA 0.870 54.745 54.000 -0.210 0.000 0.876 246 D CB -0.265 40.537 40.800 0.004 0.000 0.927 246 D HN 0.157 nan 8.370 nan 0.000 0.519 247 D N -0.002 120.329 120.400 -0.116 0.000 2.713 247 D HA -0.014 4.625 4.640 -0.001 0.000 0.229 247 D C 0.744 177.079 176.300 0.058 0.000 1.136 247 D CA -0.308 53.754 54.000 0.103 0.000 1.010 247 D CB -0.409 40.407 40.800 0.027 0.000 1.084 247 D HN 0.044 nan 8.370 nan 0.000 0.495 248 Y N 0.238 120.507 120.300 -0.052 0.000 2.165 248 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 248 Y C 2.116 177.908 175.900 -0.180 0.000 1.155 248 Y CA 1.062 58.998 58.100 -0.273 0.000 1.164 248 Y CB -0.344 37.672 38.460 -0.740 0.000 0.978 248 Y HN 0.482 nan 8.280 nan 0.000 0.513 249 W N -0.483 120.939 121.300 0.203 0.000 2.358 249 W HA -0.089 4.572 4.660 0.001 0.000 0.303 249 W C 2.467 179.027 176.519 0.069 0.000 1.208 249 W CA 1.127 58.541 57.345 0.115 0.000 1.274 249 W CB -1.259 28.247 29.460 0.076 0.000 1.138 249 W HN 0.180 nan 8.180 nan 0.000 0.515 250 G N -0.339 108.631 108.800 0.283 0.000 2.402 250 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.216 250 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.216 250 G C 1.267 176.172 174.900 0.008 0.000 1.162 250 G CA 0.734 45.882 45.100 0.081 0.000 0.777 250 G HN 0.206 nan 8.290 nan 0.000 0.539 251 Y N 1.266 121.588 120.300 0.037 0.000 2.128 251 Y HA -0.125 4.425 4.550 -0.001 0.000 0.284 251 Y C 3.228 179.138 175.900 0.017 0.000 1.154 251 Y CA 1.128 59.231 58.100 0.004 0.000 1.149 251 Y CB -0.116 38.320 38.460 -0.040 0.000 0.976 251 Y HN 0.280 nan 8.280 nan 0.000 0.505 252 A N -0.092 122.840 122.820 0.188 0.000 1.877 252 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 252 A C 2.079 179.722 177.584 0.098 0.000 1.186 252 A CA 1.906 54.012 52.037 0.115 0.000 0.620 252 A CB -0.692 18.360 19.000 0.087 0.000 0.822 252 A HN 0.507 nan 8.150 nan 0.000 0.443 253 E N -0.913 119.349 120.200 0.103 0.000 2.058 253 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 253 E C 1.966 178.601 176.600 0.059 0.000 0.997 253 E CA 1.348 57.795 56.400 0.078 0.000 0.801 253 E CB -0.210 29.537 29.700 0.079 0.000 0.746 253 E HN 0.489 nan 8.360 nan 0.000 0.450 254 L N 1.267 122.523 121.223 0.055 0.000 2.046 254 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 254 L C 2.384 179.295 176.870 0.067 0.000 1.077 254 L CA 1.744 56.613 54.840 0.048 0.000 0.747 254 L CB -0.361 41.712 42.059 0.023 0.000 0.896 254 L HN -0.060 nan 8.230 nan 0.000 0.432 255 R N -0.790 119.762 120.500 0.087 0.000 2.096 255 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 255 R C 2.430 178.762 176.300 0.053 0.000 1.127 255 R CA 1.448 57.593 56.100 0.074 0.000 0.968 255 R CB -0.135 30.209 30.300 0.073 0.000 0.861 255 R HN 0.364 nan 8.270 nan 0.000 0.440 256 R N -0.169 120.362 120.500 0.051 0.000 2.096 256 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 256 R C 1.777 178.098 176.300 0.036 0.000 1.127 256 R CA 1.864 57.989 56.100 0.041 0.000 0.968 256 R CB -0.345 29.980 30.300 0.042 0.000 0.861 256 R HN 0.462 nan 8.270 nan 0.000 0.440 257 N N 0.245 118.967 118.700 0.037 0.000 2.494 257 N HA 0.021 4.760 4.740 -0.001 0.000 0.182 257 N C 0.087 175.615 175.510 0.030 0.000 1.076 257 N CA -0.207 52.861 53.050 0.030 0.000 0.908 257 N CB 0.240 38.744 38.487 0.028 0.000 0.967 257 N HN 0.146 nan 8.380 nan 0.000 0.449 258 A N 2.034 124.877 122.820 0.039 0.000 2.407 258 A HA 0.300 4.619 4.320 -0.001 0.000 0.248 258 A C -2.081 175.523 177.584 0.033 0.000 1.082 258 A CA -1.048 51.015 52.037 0.043 0.000 0.785 258 A CB -0.057 18.977 19.000 0.057 0.000 1.020 258 A HN -0.010 nan 8.150 nan 0.000 0.489 259 P HA 0.106 nan 4.420 nan 0.000 0.265 259 P C -0.159 177.152 177.300 0.019 0.000 1.187 259 P CA 0.356 63.469 63.100 0.020 0.000 0.766 259 P CB 0.141 31.852 31.700 0.019 0.000 0.820 260 T N 2.803 117.364 114.554 0.013 0.000 2.829 260 T HA 0.411 4.761 4.350 -0.001 0.000 0.293 260 T C 0.673 175.378 174.700 0.009 0.000 0.970 260 T CA 1.013 63.120 62.100 0.011 0.000 1.168 260 T CB -0.492 68.380 68.868 0.008 0.000 0.911 260 T HN 0.877 nan 8.240 nan 0.000 0.535 265 T N 0.665 115.179 114.554 -0.066 0.000 2.916 265 T HA 0.947 5.296 4.350 -0.001 0.000 0.292 265 T C -0.588 174.025 174.700 -0.145 0.000 1.055 265 T CA -0.270 61.703 62.100 -0.212 0.000 1.009 265 T CB 2.519 71.084 68.868 -0.504 0.000 1.118 265 T HN 1.034 nan 8.240 nan 0.000 0.497 266 T N -1.120 113.297 114.554 -0.228 0.000 2.677 266 T HA 0.630 4.979 4.350 -0.001 0.000 0.305 266 T C 0.397 174.967 174.700 -0.218 0.000 1.569 266 T CA 0.555 62.488 62.100 -0.280 0.000 0.984 266 T CB 0.807 69.251 68.868 -0.708 0.000 1.629 266 T HN 2.000 nan 8.240 nan 0.000 0.494 267 G N 0.848 109.499 108.800 -0.249 0.000 2.367 267 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.181 267 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.181 267 G C 0.733 175.537 174.900 -0.159 0.000 1.000 267 G CA 1.009 46.011 45.100 -0.163 0.000 0.693 267 G HN 0.823 nan 8.290 nan 0.000 0.480 268 E N 0.184 120.207 120.200 -0.294 0.000 2.114 268 E HA -0.196 4.153 4.350 -0.001 0.000 0.199 268 E C 1.176 177.133 176.600 -1.073 0.000 1.008 268 E CA 1.671 57.720 56.400 -0.585 0.000 0.810 268 E CB -0.115 29.174 29.700 -0.685 0.000 0.739 268 E HN 0.769 nan 8.360 nan 0.000 0.456 269 H N -0.843 117.748 119.070 -0.798 0.000 2.490 269 H HA 0.320 4.875 4.556 -0.001 0.000 0.285 269 H C -0.966 173.798 175.328 -0.939 0.000 1.127 269 H CA -0.424 54.769 56.048 -1.425 0.000 0.993 269 H CB 0.532 29.660 29.762 -1.057 0.000 1.653 269 H HN -0.030 nan 8.280 nan 0.000 0.557 270 E N 1.419 121.331 120.200 -0.480 0.000 2.195 270 E HA 0.718 5.067 4.350 -0.001 0.000 0.271 270 E C -0.999 175.757 176.600 0.259 0.000 0.923 270 E CA -1.066 55.202 56.400 -0.220 0.000 0.790 270 E CB 1.213 30.473 29.700 -0.733 0.000 1.155 270 E HN 0.346 nan 8.360 nan 0.000 0.402 271 A N 2.789 125.844 122.820 0.392 0.000 2.374 271 A HA 0.857 5.176 4.320 -0.001 0.000 0.317 271 A C -0.469 177.355 177.584 0.399 0.000 1.094 271 A CA 0.051 52.386 52.037 0.497 0.000 0.765 271 A CB 0.755 20.025 19.000 0.450 0.000 1.268 271 A HN 1.405 nan 8.150 nan 0.000 0.438 272 T N -1.153 113.622 114.554 0.370 0.000 0.541 272 T HA -0.215 4.134 4.350 -0.001 0.000 0.774 272 T C 0.860 175.614 174.700 0.090 0.000 0.992 272 T CA 1.092 63.303 62.100 0.186 0.000 4.077 272 T CB -0.733 68.299 68.868 0.274 0.000 2.303 272 T HN 2.079 nan 8.240 nan 0.000 0.398 273 R N 0.612 120.912 120.500 -0.332 0.000 2.127 273 R HA -0.109 4.231 4.340 -0.001 0.000 0.238 273 R C 1.915 178.032 176.300 -0.306 0.000 1.134 273 R CA 1.886 57.719 56.100 -0.446 0.000 0.975 273 R CB -0.515 29.303 30.300 -0.802 0.000 0.865 273 R HN 0.789 nan 8.270 nan 0.000 0.447 274 W N 0.796 122.132 121.300 0.060 0.000 2.476 274 W HA 0.179 4.838 4.660 -0.001 0.000 0.281 274 W C 2.326 178.838 176.519 -0.011 0.000 1.230 274 W CA 0.795 58.154 57.345 0.024 0.000 1.287 274 W CB -0.689 28.792 29.460 0.035 0.000 1.108 274 W HN 0.367 nan 8.180 nan 0.000 0.567 275 G N -0.155 108.770 108.800 0.209 0.000 2.403 275 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 275 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 275 G C 1.303 176.115 174.900 -0.147 0.000 1.154 275 G CA 0.359 45.480 45.100 0.035 0.000 0.784 275 G HN 0.101 nan 8.290 nan 0.000 0.538 276 F N 0.775 120.706 119.950 -0.032 0.000 2.325 276 F HA 0.237 4.764 4.527 -0.001 0.000 0.299 276 F C 1.878 177.588 175.800 -0.150 0.000 1.090 276 F CA 0.163 58.104 58.000 -0.099 0.000 1.392 276 F CB -0.029 38.897 39.000 -0.124 0.000 1.053 276 F HN -0.054 nan 8.300 nan 0.000 0.521 280 L N 0.539 121.629 121.223 -0.221 0.000 2.127 280 L HA 0.064 4.403 4.340 -0.001 0.000 0.203 280 L C 1.171 177.877 176.870 -0.273 0.000 1.080 280 L CA 0.948 55.584 54.840 -0.340 0.000 0.768 280 L CB 0.012 41.652 42.059 -0.698 0.000 0.924 280 L HN 0.193 nan 8.230 nan 0.000 0.444 284 C N 0.508 119.790 119.300 -0.030 0.000 2.468 284 C HA 0.355 4.814 4.460 -0.001 0.000 0.277 284 C C 1.489 176.459 174.990 -0.034 0.000 1.400 284 C CA 0.543 59.560 59.018 -0.002 0.000 1.770 284 C CB -1.766 25.942 27.740 -0.053 0.000 1.905 284 C HN 0.866 nan 8.230 nan 0.000 0.519 285 C N -2.149 117.108 119.300 -0.072 0.000 3.311 285 C HA 0.464 4.924 4.460 -0.001 0.000 0.325 285 C C 0.182 175.124 174.990 -0.079 0.000 1.352 285 C CA -0.700 58.263 59.018 -0.092 0.000 1.308 285 C CB 0.764 28.395 27.740 -0.180 0.000 1.619 285 C HN 0.289 nan 8.230 nan 0.000 0.469 286 D N 0.177 120.523 120.400 -0.091 0.000 2.324 286 D HA 0.225 4.865 4.640 -0.001 0.000 0.212 286 D C 0.204 176.426 176.300 -0.130 0.000 0.984 286 D CA 1.233 55.180 54.000 -0.088 0.000 0.885 286 D CB 0.597 41.355 40.800 -0.070 0.000 0.996 286 D HN 0.587 nan 8.370 nan 0.000 0.505 287 I N 2.063 122.512 120.570 -0.202 0.000 2.498 287 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 287 I C -0.137 175.860 176.117 -0.201 0.000 1.032 287 I CA -1.064 60.093 61.300 -0.239 0.000 1.073 287 I CB 2.561 40.316 38.000 -0.408 0.000 1.251 287 I HN -0.181 nan 8.210 nan 0.000 0.426 288 I N 2.727 123.219 120.570 -0.130 0.000 2.440 288 I HA 0.442 4.611 4.170 -0.001 0.000 0.294 288 I C -0.510 175.575 176.117 -0.053 0.000 0.995 288 I CA -0.275 61.001 61.300 -0.041 0.000 1.306 288 I CB 1.007 39.064 38.000 0.096 0.000 1.407 288 I HN 0.627 nan 8.210 nan 0.000 0.501 289 Q N 5.731 125.539 119.800 0.012 0.000 2.943 289 Q HA 0.380 4.720 4.340 -0.001 0.000 0.327 289 Q C -2.501 173.529 176.000 0.051 0.000 0.937 289 Q CA -1.846 53.966 55.803 0.015 0.000 0.914 289 Q CB 0.846 29.603 28.738 0.031 0.000 1.339 289 Q HN 0.538 nan 8.270 nan 0.000 0.417 290 P HA -0.070 nan 4.420 nan 0.000 0.269 290 P C -0.549 176.757 177.300 0.011 0.000 1.215 290 P CA 0.091 63.197 63.100 0.010 0.000 0.780 290 P CB 0.938 32.444 31.700 -0.324 0.000 0.898 291 D N 1.392 121.819 120.400 0.045 0.000 2.280 291 D HA 0.088 4.727 4.640 -0.001 0.000 0.236 291 D C 1.345 177.699 176.300 0.090 0.000 1.082 291 D CA -0.590 53.472 54.000 0.102 0.000 0.834 291 D CB 1.429 42.269 40.800 0.066 0.000 1.100 291 D HN 0.005 nan 8.370 nan 0.000 0.486 292 V N 3.192 123.114 119.914 0.014 0.000 2.380 292 V HA -0.104 4.015 4.120 -0.001 0.000 0.251 292 V C 2.143 178.250 176.094 0.021 0.000 1.063 292 V CA 1.844 64.109 62.300 -0.058 0.000 1.055 292 V CB -1.065 30.686 31.823 -0.119 0.000 0.657 292 V HN 0.630 nan 8.190 nan 0.000 0.455 293 G N -2.545 106.306 108.800 0.085 0.000 2.848 293 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.208 293 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.208 293 G C 1.109 176.102 174.900 0.155 0.000 1.152 293 G CA 0.239 45.395 45.100 0.094 0.000 0.789 293 G HN 0.651 nan 8.290 nan 0.000 0.531 294 W N -1.020 120.296 121.300 0.026 0.000 3.097 294 W HA 0.109 4.768 4.660 -0.002 0.000 0.245 294 W C 2.279 178.846 176.519 0.080 0.000 1.120 294 W CA 0.455 57.828 57.345 0.047 0.000 1.468 294 W CB 0.147 29.617 29.460 0.017 0.000 0.851 294 W HN 0.137 nan 8.180 nan 0.000 0.692 295 C N -0.727 118.794 119.300 0.368 0.000 2.618 295 C HA 0.681 5.140 4.460 -0.001 0.000 0.264 295 C C 1.713 176.846 174.990 0.237 0.000 1.334 295 C CA 0.784 60.007 59.018 0.342 0.000 1.731 295 C CB -0.563 27.303 27.740 0.210 0.000 1.852 295 C HN 0.582 nan 8.230 nan 0.000 0.566 296 G N -0.686 108.245 108.800 0.218 0.000 2.485 296 G HA2 0.436 4.395 3.960 -0.001 0.000 0.181 296 G HA3 0.436 4.395 3.960 -0.001 0.000 0.181 296 G C 0.672 175.812 174.900 0.399 0.000 0.999 296 G CA 0.390 45.715 45.100 0.375 0.000 0.721 296 G HN 2.269 nan 8.290 nan 0.000 0.486 297 G N -1.691 107.199 108.800 0.149 0.000 2.434 297 G HA2 0.203 4.162 3.960 -0.001 0.000 0.671 297 G HA3 0.203 4.162 3.960 -0.001 0.000 0.671 297 G C 0.732 175.594 174.900 -0.063 0.000 1.280 297 G CA 0.124 45.283 45.100 0.098 0.000 0.975 297 G HN 1.157 nan 8.290 nan 0.000 0.510 298 V N 0.569 120.442 119.914 -0.068 0.000 2.332 298 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 298 V C 3.169 179.149 176.094 -0.190 0.000 1.055 298 V CA 3.381 65.534 62.300 -0.246 0.000 1.038 298 V CB -1.020 30.545 31.823 -0.430 0.000 0.651 298 V HN 0.979 nan 8.190 nan 0.000 0.450 299 T N -0.697 113.847 114.554 -0.016 0.000 2.746 299 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 299 T C 1.909 176.346 174.700 -0.440 0.000 1.039 299 T CA 1.774 63.818 62.100 -0.094 0.000 1.142 299 T CB -0.206 68.618 68.868 -0.073 0.000 0.866 299 T HN 0.465 nan 8.240 nan 0.000 0.444 300 E N 0.685 120.515 120.200 -0.617 0.000 2.152 300 E HA 0.004 4.353 4.350 -0.001 0.000 0.192 300 E C 1.885 178.232 176.600 -0.421 0.000 0.983 300 E CA 0.346 56.355 56.400 -0.652 0.000 0.818 300 E CB -0.462 28.914 29.700 -0.540 0.000 0.758 300 E HN 0.252 nan 8.360 nan 0.000 0.467 301 L N 0.193 121.185 121.223 -0.384 0.000 2.141 301 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 301 L C 1.945 178.679 176.870 -0.227 0.000 1.094 301 L CA 1.331 55.889 54.840 -0.470 0.000 0.763 301 L CB -0.507 41.047 42.059 -0.841 0.000 0.908 301 L HN 0.246 nan 8.230 nan 0.000 0.437 302 L N -0.671 120.526 121.223 -0.043 0.000 1.997 302 L HA -0.326 4.013 4.340 -0.001 0.000 0.216 302 L C 2.602 179.430 176.870 -0.071 0.000 1.074 302 L CA 1.865 56.752 54.840 0.079 0.000 0.763 302 L CB -0.581 41.483 42.059 0.007 0.000 0.890 302 L HN 0.269 nan 8.230 nan 0.000 0.434 303 K N -0.132 120.151 120.400 -0.195 0.000 2.025 303 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 303 K C 2.057 178.521 176.600 -0.227 0.000 1.049 303 K CA 1.236 57.385 56.287 -0.231 0.000 0.933 303 K CB -0.230 32.066 32.500 -0.339 0.000 0.714 303 K HN 0.207 nan 8.250 nan 0.000 0.438 304 I N 1.004 121.402 120.570 -0.286 0.000 2.151 304 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 304 I C 2.699 178.673 176.117 -0.238 0.000 1.080 304 I CA 1.331 62.437 61.300 -0.323 0.000 1.339 304 I CB -0.332 37.335 38.000 -0.554 0.000 1.039 304 I HN 0.170 nan 8.210 nan 0.000 0.409 305 S N 0.292 115.895 115.700 -0.161 0.000 2.383 305 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 305 S C 2.202 176.765 174.600 -0.061 0.000 1.026 305 S CA 1.212 59.371 58.200 -0.068 0.000 0.981 305 S CB -0.243 63.016 63.200 0.099 0.000 0.818 305 S HN 0.452 nan 8.310 nan 0.000 0.472 306 A N 1.440 124.220 122.820 -0.068 0.000 1.902 306 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 306 A C 2.150 179.709 177.584 -0.042 0.000 1.181 306 A CA 1.652 53.652 52.037 -0.061 0.000 0.623 306 A CB -0.892 18.065 19.000 -0.072 0.000 0.818 306 A HN 0.583 nan 8.150 nan 0.000 0.443 307 L N -0.154 121.040 121.223 -0.048 0.000 2.017 307 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 307 L C 2.647 179.580 176.870 0.104 0.000 1.073 307 L CA 2.243 57.094 54.840 0.019 0.000 0.745 307 L CB -0.941 41.102 42.059 -0.028 0.000 0.894 307 L HN 0.332 nan 8.230 nan 0.000 0.432 308 A N -0.852 121.974 122.820 0.010 0.000 1.940 308 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 308 A C 2.048 179.653 177.584 0.034 0.000 1.176 308 A CA 1.936 53.983 52.037 0.016 0.000 0.631 308 A CB -0.880 18.085 19.000 -0.058 0.000 0.814 308 A HN 0.563 nan 8.150 nan 0.000 0.446 309 D N 0.004 120.403 120.400 -0.001 0.000 2.104 309 D HA -0.110 4.529 4.640 -0.001 0.000 0.194 309 D C 2.298 178.590 176.300 -0.013 0.000 0.994 309 D CA 1.644 55.634 54.000 -0.017 0.000 0.830 309 D CB -0.423 40.356 40.800 -0.036 0.000 0.959 309 D HN 0.415 nan 8.370 nan 0.000 0.452 310 A N 0.303 123.114 122.820 -0.015 0.000 1.940 310 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 310 A C 1.671 179.168 177.584 -0.144 0.000 1.176 310 A CA 1.545 53.535 52.037 -0.079 0.000 0.631 310 A CB -0.911 18.029 19.000 -0.099 0.000 0.814 310 A HN 0.325 nan 8.150 nan 0.000 0.446 311 H N -0.056 118.991 119.070 -0.038 0.000 2.547 311 H HA 0.098 4.653 4.556 -0.001 0.000 0.266 311 H C 0.162 175.470 175.328 -0.033 0.000 0.988 311 H CA 0.481 56.510 56.048 -0.033 0.000 1.147 311 H CB -0.022 29.721 29.762 -0.032 0.000 1.365 311 H HN 0.488 nan 8.280 nan 0.000 0.589 312 N N -0.202 118.523 118.700 0.042 0.000 2.721 312 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 312 N C -0.418 175.099 175.510 0.012 0.000 1.072 312 N CA 0.789 53.847 53.050 0.012 0.000 0.710 312 N CB -1.194 37.292 38.487 -0.002 0.000 0.993 312 N HN 0.441 nan 8.380 nan 0.000 0.547 313 A N 0.183 123.012 122.820 0.015 0.000 2.312 313 A HA 0.665 4.984 4.320 -0.001 0.000 0.328 313 A C 0.670 178.221 177.584 -0.055 0.000 1.158 313 A CA -0.598 51.427 52.037 -0.020 0.000 0.821 313 A CB 0.934 19.921 19.000 -0.022 0.000 1.170 313 A HN 0.252 nan 8.150 nan 0.000 0.490 314 L N 1.912 123.084 121.223 -0.085 0.000 2.416 314 L HA 0.265 4.604 4.340 -0.001 0.000 0.272 314 L C -0.560 176.220 176.870 -0.149 0.000 1.161 314 L CA -0.296 54.465 54.840 -0.131 0.000 0.845 314 L CB 0.957 42.914 42.059 -0.169 0.000 1.119 314 L HN 0.439 nan 8.230 nan 0.000 0.464 315 V N 4.183 124.008 119.914 -0.148 0.000 2.384 315 V HA 0.294 4.413 4.120 -0.001 0.000 0.287 315 V C 0.035 176.039 176.094 -0.150 0.000 1.020 315 V CA -0.589 61.629 62.300 -0.136 0.000 0.850 315 V CB 1.751 33.515 31.823 -0.098 0.000 0.987 315 V HN 0.447 nan 8.190 nan 0.000 0.436 316 V N 6.984 126.816 119.914 -0.137 0.000 2.276 316 V HA 0.315 4.434 4.120 -0.001 0.000 0.268 316 V C -2.371 173.751 176.094 0.047 0.000 1.032 316 V CA -1.793 60.468 62.300 -0.065 0.000 0.810 316 V CB 1.265 33.050 31.823 -0.064 0.000 1.060 316 V HN 0.708 nan 8.190 nan 0.000 0.446 317 P HA -0.035 nan 4.420 nan 0.000 0.266 317 P C 0.324 177.722 177.300 0.163 0.000 1.193 317 P CA 0.215 63.357 63.100 0.070 0.000 0.770 317 P CB 0.250 31.972 31.700 0.036 0.000 0.836 318 H N 1.863 120.978 119.070 0.075 0.000 3.092 318 H HA -0.040 4.516 4.556 -0.001 0.000 0.332 318 H C 0.709 176.108 175.328 0.119 0.000 1.029 318 H CA 0.564 56.678 56.048 0.110 0.000 1.376 318 H CB 0.367 30.169 29.762 0.066 0.000 1.329 318 H HN 0.527 nan 8.280 nan 0.000 0.598 319 G N 3.139 111.739 108.800 -0.333 0.000 2.299 319 G HA2 0.104 4.063 3.960 -0.001 0.000 0.256 319 G HA3 0.104 4.063 3.960 -0.001 0.000 0.256 319 G C -0.022 174.775 174.900 -0.173 0.000 1.259 319 G CA -0.192 44.798 45.100 -0.184 0.000 0.943 319 G HN 0.561 nan 8.290 nan 0.000 0.479 320 S N 1.465 117.101 115.700 -0.108 0.000 2.977 320 S HA 0.408 4.877 4.470 -0.001 0.000 0.250 320 S C 0.764 175.075 174.600 -0.482 0.000 1.005 320 S CA 0.338 58.501 58.200 -0.062 0.000 1.081 320 S CB 0.046 63.284 63.200 0.063 0.000 1.018 320 S HN 1.216 nan 8.310 nan 0.000 0.539 321 S N 1.332 116.633 115.700 -0.664 0.000 3.762 321 S HA -0.281 4.188 4.470 -0.001 0.000 0.627 321 S C 1.571 175.309 174.600 -1.437 0.000 2.389 321 S CA 1.867 59.429 58.200 -1.063 0.000 3.978 321 S CB -1.422 61.137 63.200 -1.068 0.000 0.234 321 S HN 1.140 nan 8.310 nan 0.000 0.960 322 V N 0.141 119.460 119.914 -0.990 0.000 2.469 322 V HA -0.103 4.016 4.120 -0.001 0.000 0.251 322 V C 2.013 177.876 176.094 -0.385 0.000 1.064 322 V CA 2.676 64.689 62.300 -0.478 0.000 1.066 322 V CB -1.711 29.924 31.823 -0.313 0.000 0.667 322 V HN 0.739 nan 8.190 nan 0.000 0.461 323 Y N 2.706 122.673 120.300 -0.554 0.000 2.274 323 Y HA -0.098 4.451 4.550 -0.001 0.000 0.290 323 Y C 3.062 178.847 175.900 -0.192 0.000 1.145 323 Y CA 1.343 59.068 58.100 -0.626 0.000 1.203 323 Y CB -1.141 36.903 38.460 -0.694 0.000 0.984 323 Y HN 0.528 nan 8.280 nan 0.000 0.533 324 S N -1.399 114.258 115.700 -0.071 0.000 2.406 324 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 324 S C 1.728 176.481 174.600 0.256 0.000 1.030 324 S CA 0.587 58.834 58.200 0.079 0.000 0.958 324 S CB -0.944 62.285 63.200 0.048 0.000 0.811 324 S HN 0.303 nan 8.310 nan 0.000 0.489 325 Y N 2.287 122.702 120.300 0.192 0.000 2.181 325 Y HA -0.043 4.506 4.550 -0.001 0.000 0.288 325 Y C 2.854 178.823 175.900 0.114 0.000 1.146 325 Y CA 0.910 59.104 58.100 0.157 0.000 1.164 325 Y CB -1.390 37.149 38.460 0.131 0.000 0.982 325 Y HN 0.450 nan 8.280 nan 0.000 0.515 326 H N -2.007 117.275 119.070 0.353 0.000 2.357 326 H HA -0.165 4.390 4.556 -0.001 0.000 0.301 326 H C 2.203 177.664 175.328 0.222 0.000 1.082 326 H CA 1.648 57.884 56.048 0.313 0.000 1.342 326 H CB -0.609 29.394 29.762 0.403 0.000 1.389 326 H HN 0.326 nan 8.280 nan 0.000 0.511 327 F N 1.572 121.657 119.950 0.225 0.000 2.051 327 F HA -0.231 4.295 4.527 -0.001 0.000 0.296 327 F C 2.646 178.460 175.800 0.023 0.000 1.122 327 F CA 1.733 59.771 58.000 0.064 0.000 1.201 327 F CB -0.434 38.575 39.000 0.015 0.000 0.978 327 F HN -0.041 nan 8.300 nan 0.000 0.472 328 V N -0.937 119.112 119.914 0.225 0.000 2.759 328 V HA -0.061 4.058 4.120 -0.001 0.000 0.256 328 V C 2.231 178.297 176.094 -0.046 0.000 1.080 328 V CA 1.311 63.668 62.300 0.095 0.000 1.101 328 V CB -1.816 30.094 31.823 0.145 0.000 0.698 328 V HN 0.376 nan 8.190 nan 0.000 0.477 329 A N 1.873 124.658 122.820 -0.058 0.000 1.978 329 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 329 A C 2.456 179.953 177.584 -0.145 0.000 1.170 329 A CA 2.620 54.579 52.037 -0.130 0.000 0.636 329 A CB -1.147 17.738 19.000 -0.193 0.000 0.810 329 A HN 0.849 nan 8.150 nan 0.000 0.448 330 T N -3.174 111.268 114.554 -0.186 0.000 3.081 330 T HA 0.154 4.503 4.350 -0.001 0.000 0.255 330 T C 0.720 175.279 174.700 -0.235 0.000 1.113 330 T CA -0.220 61.751 62.100 -0.215 0.000 1.082 330 T CB -0.015 68.685 68.868 -0.280 0.000 0.939 330 T HN 0.232 nan 8.240 nan 0.000 0.506 331 R N 1.891 122.249 120.500 -0.237 0.000 2.294 331 R HA 0.394 4.733 4.340 -0.001 0.000 0.319 331 R C 0.876 177.101 176.300 -0.125 0.000 0.984 331 R CA -0.575 55.407 56.100 -0.196 0.000 0.861 331 R CB 1.182 31.367 30.300 -0.191 0.000 1.104 331 R HN 0.243 nan 8.270 nan 0.000 0.451 332 Q N 1.586 121.324 119.800 -0.103 0.000 2.170 332 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 332 Q C 1.016 176.974 176.000 -0.070 0.000 0.976 332 Q CA 1.610 57.368 55.803 -0.075 0.000 0.858 332 Q CB 0.048 28.750 28.738 -0.061 0.000 0.907 332 Q HN 0.584 nan 8.270 nan 0.000 0.433 333 N N -0.450 118.203 118.700 -0.078 0.000 2.521 333 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 333 N C -0.175 175.263 175.510 -0.119 0.000 1.146 333 N CA 0.168 53.169 53.050 -0.083 0.000 0.893 333 N CB 0.120 38.564 38.487 -0.071 0.000 0.975 333 N HN -0.186 nan 8.380 nan 0.000 0.451 334 S N 1.736 117.365 115.700 -0.119 0.000 2.497 334 S HA 0.267 4.736 4.470 -0.001 0.000 0.176 334 S C -1.865 172.640 174.600 -0.158 0.000 1.445 334 S CA -0.987 57.116 58.200 -0.161 0.000 1.092 334 S CB 1.377 64.527 63.200 -0.083 0.000 1.216 334 S HN 0.297 nan 8.310 nan 0.000 0.486 335 P HA 0.086 nan 4.420 nan 0.000 0.231 335 P C -0.028 177.342 177.300 0.117 0.000 1.168 335 P CA 0.486 63.578 63.100 -0.013 0.000 0.779 335 P CB -0.107 31.651 31.700 0.097 0.000 0.844 336 F N -1.597 118.425 119.950 0.119 0.000 2.643 336 F HA 0.848 5.374 4.527 -0.002 0.000 0.314 336 F C -1.203 174.701 175.800 0.173 0.000 1.096 336 F CA -1.960 56.124 58.000 0.140 0.000 0.953 336 F CB 0.801 39.993 39.000 0.321 0.000 1.345 336 F HN -0.146 nan 8.300 nan 0.000 0.468 337 A N 0.482 123.508 122.820 0.343 0.000 2.469 337 A HA 0.626 4.945 4.320 -0.001 0.000 0.299 337 A C -1.316 176.450 177.584 0.302 0.000 1.098 337 A CA -0.801 51.386 52.037 0.250 0.000 0.737 337 A CB 1.588 20.606 19.000 0.031 0.000 1.312 337 A HN 0.920 nan 8.150 nan 0.000 0.414 338 E N 0.545 120.845 120.200 0.167 0.000 2.259 338 E HA 0.452 4.801 4.350 -0.001 0.000 0.281 338 E C -1.683 175.063 176.600 0.243 0.000 1.027 338 E CA -0.229 56.048 56.400 -0.204 0.000 0.838 338 E CB 0.622 30.240 29.700 -0.136 0.000 1.066 338 E HN 0.447 nan 8.360 nan 0.000 0.401 339 F N 5.581 125.506 119.950 -0.042 0.000 2.444 339 F HA 0.344 4.871 4.527 -0.001 0.000 0.342 339 F C -1.049 174.694 175.800 -0.095 0.000 1.121 339 F CA -0.957 57.008 58.000 -0.059 0.000 0.997 339 F CB 0.954 39.855 39.000 -0.165 0.000 1.130 339 F HN 0.460 nan 8.300 nan 0.000 0.454 344 P HA -0.147 nan 4.420 nan 0.000 0.217 344 P C 0.733 177.949 177.300 -0.140 0.000 1.148 344 P CA 1.668 64.358 63.100 -0.685 0.000 0.828 344 P CB 0.160 31.671 31.700 -0.314 0.000 0.783 345 K N -1.706 118.689 120.400 -0.008 0.000 2.399 345 K HA 0.491 4.810 4.320 -0.001 0.000 0.204 345 K C 0.535 177.153 176.600 0.030 0.000 1.023 345 K CA 0.297 56.610 56.287 0.045 0.000 1.127 345 K CB 0.039 32.548 32.500 0.016 0.000 0.856 345 K HN -0.114 nan 8.250 nan 0.000 0.514 346 A N 2.426 125.280 122.820 0.058 0.000 2.745 346 A HA -0.215 4.104 4.320 -0.001 0.000 0.296 346 A C 0.515 178.089 177.584 -0.017 0.000 1.500 346 A CA 1.467 53.483 52.037 -0.036 0.000 0.766 346 A CB -1.907 16.895 19.000 -0.332 0.000 1.030 346 A HN 0.631 nan 8.150 nan 0.000 0.489 347 D N -1.779 118.638 120.400 0.027 0.000 2.520 347 D HA 0.242 4.881 4.640 -0.001 0.000 0.223 347 D C 0.390 176.719 176.300 0.048 0.000 1.186 347 D CA 0.870 54.885 54.000 0.025 0.000 0.821 347 D CB -0.241 40.567 40.800 0.013 0.000 1.072 347 D HN 1.061 nan 8.370 nan 0.000 0.518 348 Q N -0.596 119.250 119.800 0.077 0.000 2.462 348 Q HA 0.521 4.860 4.340 -0.001 0.000 0.285 348 Q C -1.460 174.636 176.000 0.159 0.000 1.035 348 Q CA -1.130 54.731 55.803 0.097 0.000 0.799 348 Q CB 1.844 30.622 28.738 0.066 0.000 1.452 348 Q HN -0.162 nan 8.270 nan 0.000 0.404 349 V N 1.833 121.854 119.914 0.178 0.000 2.521 349 V HA 0.320 4.439 4.120 -0.001 0.000 0.286 349 V C -0.296 175.917 176.094 0.199 0.000 1.034 349 V CA -0.084 62.364 62.300 0.246 0.000 1.045 349 V CB 0.844 32.743 31.823 0.127 0.000 0.974 349 V HN 0.585 nan 8.190 nan 0.000 0.480 350 V N 6.795 126.888 119.914 0.299 0.000 2.925 350 V HA 0.487 4.606 4.120 -0.001 0.000 0.311 350 V C -2.099 174.176 176.094 0.302 0.000 1.104 350 V CA -1.603 60.821 62.300 0.206 0.000 0.954 350 V CB 2.641 34.559 31.823 0.157 0.000 1.022 350 V HN 0.760 nan 8.190 nan 0.000 0.427 354 H N 3.043 122.230 119.070 0.195 0.000 2.548 354 H HA 0.501 5.056 4.556 -0.001 0.000 0.331 354 H C -1.544 173.832 175.328 0.080 0.000 1.093 354 H CA -1.302 54.827 56.048 0.135 0.000 1.367 354 H CB 1.465 31.303 29.762 0.127 0.000 1.455 354 H HN -0.080 nan 8.280 nan 0.000 0.519 355 P HA -0.022 nan 4.420 nan 0.000 0.267 355 P C 0.489 177.652 177.300 -0.229 0.000 1.289 355 P CA 0.109 62.819 63.100 -0.651 0.000 0.866 355 P CB 0.537 31.958 31.700 -0.465 0.000 1.309 356 Q N -0.794 118.985 119.800 -0.035 0.000 2.245 356 Q HA 0.030 4.369 4.340 -0.001 0.000 0.201 356 Q C 0.171 176.261 176.000 0.149 0.000 0.955 356 Q CA 0.587 56.426 55.803 0.061 0.000 0.870 356 Q CB -0.280 28.518 28.738 0.100 0.000 0.945 356 Q HN 0.200 nan 8.270 nan 0.000 0.461 357 L N 1.403 122.753 121.223 0.212 0.000 2.331 357 L HA 0.494 4.833 4.340 -0.001 0.000 0.275 357 L C -0.478 176.517 176.870 0.207 0.000 1.022 357 L CA -0.801 54.190 54.840 0.252 0.000 0.812 357 L CB 1.812 44.043 42.059 0.286 0.000 1.257 357 L HN 0.108 nan 8.230 nan 0.000 0.435 358 L N 1.239 122.576 121.223 0.191 0.000 2.354 358 L HA 0.730 5.069 4.340 -0.001 0.000 0.269 358 L C 0.860 177.828 176.870 0.164 0.000 1.005 358 L CA -0.595 54.346 54.840 0.169 0.000 0.819 358 L CB 1.788 43.924 42.059 0.128 0.000 1.311 358 L HN 0.728 nan 8.230 nan 0.000 0.423 359 G N 0.446 109.333 108.800 0.145 0.000 2.157 359 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 359 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 359 G C 0.126 175.107 174.900 0.135 0.000 0.979 359 G CA 0.101 45.281 45.100 0.133 0.000 0.650 359 G HN 0.713 nan 8.290 nan 0.000 0.529 360 E N 1.952 122.238 120.200 0.143 0.000 2.299 360 E HA 0.360 4.709 4.350 -0.001 0.000 0.272 360 E C -1.668 175.018 176.600 0.143 0.000 1.043 360 E CA -1.479 55.004 56.400 0.139 0.000 0.895 360 E CB 0.710 30.498 29.700 0.148 0.000 1.011 360 E HN 0.266 nan 8.360 nan 0.000 0.432 361 P HA 0.033 nan 4.420 nan 0.000 0.276 361 P C -0.488 176.865 177.300 0.088 0.000 1.230 361 P CA -0.323 62.838 63.100 0.102 0.000 0.776 361 P CB 1.063 32.818 31.700 0.090 0.000 0.888 362 V N 0.755 120.665 119.914 -0.007 0.000 2.732 362 V HA 0.602 4.721 4.120 -0.001 0.000 0.310 362 V C -2.611 173.304 176.094 -0.298 0.000 1.053 362 V CA -2.942 59.286 62.300 -0.121 0.000 0.957 362 V CB 0.730 32.521 31.823 -0.053 0.000 1.018 362 V HN 0.299 nan 8.190 nan 0.000 0.452 363 P HA 0.166 nan 4.420 nan 0.000 0.265 363 P C -0.702 176.380 177.300 -0.363 0.000 1.193 363 P CA 0.327 63.099 63.100 -0.547 0.000 0.765 363 P CB 0.280 31.436 31.700 -0.907 0.000 0.823 364 E N 3.374 123.421 120.200 -0.256 0.000 2.113 364 E HA 0.146 4.495 4.350 -0.001 0.000 0.273 364 E C -0.250 176.210 176.600 -0.234 0.000 0.924 364 E CA -0.606 55.672 56.400 -0.204 0.000 0.764 364 E CB -0.041 29.578 29.700 -0.134 0.000 1.104 364 E HN 0.322 nan 8.360 nan 0.000 0.406 365 N N 3.869 122.409 118.700 -0.267 0.000 2.725 365 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 365 N C 0.408 175.689 175.510 -0.382 0.000 1.031 365 N CA 1.692 54.574 53.050 -0.280 0.000 0.720 365 N CB -1.237 37.146 38.487 -0.173 0.000 0.930 365 N HN 0.952 nan 8.380 nan 0.000 0.543 366 G N -1.436 106.956 108.800 -0.679 0.000 2.148 366 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.254 366 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.254 366 G C 0.319 175.113 174.900 -0.176 0.000 0.981 366 G CA 0.800 45.432 45.100 -0.779 0.000 0.670 366 G HN 0.768 nan 8.290 nan 0.000 0.528 370 L N 1.539 122.674 121.223 -0.147 0.000 2.201 370 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 370 L C 1.998 178.795 176.870 -0.122 0.000 1.105 370 L CA 2.304 57.015 54.840 -0.214 0.000 0.775 370 L CB -0.742 41.149 42.059 -0.280 0.000 0.913 370 L HN 0.748 nan 8.230 nan 0.000 0.440 371 S N -0.627 115.036 115.700 -0.061 0.000 2.419 371 S HA -0.198 4.271 4.470 -0.001 0.000 0.233 371 S C 1.922 176.527 174.600 0.009 0.000 1.016 371 S CA 0.651 58.846 58.200 -0.008 0.000 0.974 371 S CB -0.390 62.803 63.200 -0.012 0.000 0.786 371 S HN 0.440 nan 8.310 nan 0.000 0.492 372 R N 0.967 121.460 120.500 -0.012 0.000 2.115 372 R HA 0.155 4.495 4.340 -0.001 0.000 0.230 372 R C 0.494 176.823 176.300 0.047 0.000 1.111 372 R CA 0.763 56.869 56.100 0.009 0.000 0.976 372 R CB -0.546 29.746 30.300 -0.013 0.000 0.870 372 R HN 0.425 nan 8.270 nan 0.000 0.445 373 L N 2.847 124.091 121.223 0.035 0.000 2.480 373 L HA 0.093 4.432 4.340 -0.001 0.000 0.243 373 L C -0.098 176.923 176.870 0.252 0.000 1.315 373 L CA -0.366 54.546 54.840 0.120 0.000 1.231 373 L CB 0.097 42.106 42.059 -0.084 0.000 1.444 373 L HN 0.164 nan 8.230 nan 0.000 0.409 374 D N -2.091 118.417 120.400 0.179 0.000 2.433 374 D HA 0.013 4.652 4.640 -0.001 0.000 0.211 374 D C 0.556 176.928 176.300 0.120 0.000 1.114 374 D CA -0.145 53.943 54.000 0.148 0.000 0.837 374 D CB 0.343 41.201 40.800 0.096 0.000 0.984 374 D HN 0.132 nan 8.370 nan 0.000 0.505 375 Q N 1.148 121.034 119.800 0.145 0.000 2.230 375 Q HA 0.415 4.754 4.340 -0.001 0.000 0.248 375 Q C -2.413 173.642 176.000 0.092 0.000 0.915 375 Q CA -2.269 53.602 55.803 0.113 0.000 0.900 375 Q CB 0.872 29.686 28.738 0.127 0.000 1.229 375 Q HN 0.078 nan 8.270 nan 0.000 0.439 376 P HA 0.102 nan 4.420 nan 0.000 0.268 376 P C 0.532 177.826 177.300 -0.011 0.000 1.205 376 P CA 0.842 63.952 63.100 0.017 0.000 0.771 376 P CB 0.508 32.225 31.700 0.028 0.000 0.858 377 G N 2.016 110.757 108.800 -0.099 0.000 2.556 377 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.283 377 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.283 377 G C 0.427 175.069 174.900 -0.430 0.000 1.177 377 G CA 0.082 45.038 45.100 -0.241 0.000 0.978 377 G HN 0.390 nan 8.290 nan 0.000 0.554 378 F N 2.839 122.679 119.950 -0.183 0.000 2.797 378 F HA 0.396 4.923 4.527 -0.001 0.000 0.302 378 F C 2.315 178.041 175.800 -0.123 0.000 1.130 378 F CA 1.410 59.205 58.000 -0.342 0.000 1.387 378 F CB 0.159 39.030 39.000 -0.214 0.000 1.107 378 F HN 1.707 nan 8.300 nan 0.000 0.577 379 G N 0.840 109.718 108.800 0.129 0.000 2.147 379 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.244 379 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.244 379 G C -0.055 174.954 174.900 0.182 0.000 1.005 379 G CA 0.215 45.420 45.100 0.175 0.000 0.713 379 G HN 0.550 nan 8.290 nan 0.000 0.515 380 V N -2.893 117.142 119.914 0.201 0.000 3.040 380 V HA 1.007 5.127 4.120 -0.001 0.000 0.312 380 V C 0.037 176.377 176.094 0.410 0.000 1.115 380 V CA -0.101 62.343 62.300 0.239 0.000 0.998 380 V CB 1.977 33.898 31.823 0.162 0.000 1.042 380 V HN 1.110 nan 8.190 nan 0.000 0.433 381 T N 0.649 115.417 114.554 0.357 0.000 2.887 381 T HA 0.708 5.058 4.350 -0.001 0.000 0.288 381 T C -0.631 174.182 174.700 0.188 0.000 1.021 381 T CA -0.610 61.656 62.100 0.277 0.000 1.000 381 T CB 1.733 70.675 68.868 0.124 0.000 1.034 381 T HN 0.935 nan 8.240 nan 0.000 0.467 382 L N 2.438 123.548 121.223 -0.188 0.000 2.456 382 L HA 0.326 4.665 4.340 -0.001 0.000 0.272 382 L C 0.456 177.281 176.870 -0.075 0.000 1.189 382 L CA 0.020 54.750 54.840 -0.183 0.000 0.846 382 L CB 0.062 41.832 42.059 -0.482 0.000 1.111 382 L HN 0.777 nan 8.230 nan 0.000 0.475 383 N N 5.096 123.785 118.700 -0.020 0.000 2.452 383 N HA 0.132 4.871 4.740 -0.001 0.000 0.266 383 N C -1.848 173.627 175.510 -0.059 0.000 1.209 383 N CA -1.375 51.661 53.050 -0.024 0.000 0.929 383 N CB 1.008 39.482 38.487 -0.022 0.000 1.063 383 N HN 0.382 nan 8.380 nan 0.000 0.472 384 P HA -0.116 nan 4.420 nan 0.000 0.218 384 P C 0.237 177.506 177.300 -0.051 0.000 1.148 384 P CA 1.245 64.309 63.100 -0.060 0.000 0.822 384 P CB 0.258 31.934 31.700 -0.040 0.000 0.784 385 E N -1.597 118.581 120.200 -0.038 0.000 2.482 385 E HA -0.025 4.324 4.350 -0.001 0.000 0.196 385 E C 0.148 176.726 176.600 -0.037 0.000 1.047 385 E CA 0.044 56.425 56.400 -0.032 0.000 0.869 385 E CB -0.312 29.374 29.700 -0.022 0.000 0.836 385 E HN 0.233 nan 8.360 nan 0.000 0.520 386 C N 1.579 120.852 119.300 -0.045 0.000 2.637 386 C HA 0.097 4.556 4.460 -0.001 0.000 0.418 386 C C 0.749 175.715 174.990 -0.040 0.000 1.319 386 C CA -0.353 58.642 59.018 -0.040 0.000 1.949 386 C CB -0.072 27.646 27.740 -0.037 0.000 2.639 386 C HN 0.332 nan 8.230 nan 0.000 0.594 387 Q N 2.282 122.071 119.800 -0.020 0.000 2.441 387 Q HA 0.438 4.777 4.340 -0.001 0.000 0.234 387 Q C -0.581 175.429 176.000 0.017 0.000 1.078 387 Q CA -0.134 55.664 55.803 -0.009 0.000 0.907 387 Q CB 0.376 29.113 28.738 -0.002 0.000 1.269 387 Q HN 0.541 nan 8.270 nan 0.000 0.502 388 L N 2.220 123.440 121.223 -0.006 0.000 2.439 388 L HA 0.433 4.772 4.340 -0.001 0.000 0.259 388 L C -0.313 176.662 176.870 0.175 0.000 1.129 388 L CA -0.047 54.803 54.840 0.017 0.000 0.803 388 L CB 1.004 42.931 42.059 -0.220 0.000 1.161 388 L HN 0.589 nan 8.230 nan 0.000 0.462 389 H N 2.046 121.222 119.070 0.176 0.000 3.184 389 H HA 0.236 4.791 4.556 -0.001 0.000 0.317 389 H C -1.358 174.119 175.328 0.248 0.000 1.065 389 H CA -0.781 55.373 56.048 0.178 0.000 1.462 389 H CB 0.925 30.735 29.762 0.081 0.000 2.037 389 H HN 0.604 nan 8.280 nan 0.000 0.431 390 R N 6.445 126.872 120.500 -0.122 0.000 2.391 390 R HA 0.219 4.558 4.340 -0.001 0.000 0.310 390 R C -1.764 174.243 176.300 -0.489 0.000 1.174 390 R CA -1.693 54.231 56.100 -0.294 0.000 1.118 390 R CB 0.676 30.859 30.300 -0.196 0.000 1.134 390 R HN 0.482 nan 8.270 nan 0.000 0.524 391 P HA -0.083 nan 4.420 nan 0.000 0.223 391 P C -0.772 176.077 177.300 -0.751 0.000 1.151 391 P CA 1.084 63.767 63.100 -0.696 0.000 0.787 391 P CB 0.260 31.547 31.700 -0.689 0.000 0.788 392 Y N -0.830 119.410 120.300 -0.100 0.000 2.545 392 Y HA 0.500 5.049 4.550 -0.001 0.000 0.348 392 Y C 0.934 176.787 175.900 -0.077 0.000 1.002 392 Y CA -0.678 57.386 58.100 -0.061 0.000 1.039 392 Y CB 1.596 40.021 38.460 -0.060 0.000 1.271 392 Y HN -0.250 nan 8.280 nan 0.000 0.467 393 T N -1.985 112.635 114.554 0.109 0.000 2.888 393 T HA 0.688 5.037 4.350 -0.001 0.000 0.288 393 T C -1.284 173.460 174.700 0.074 0.000 1.063 393 T CA -0.853 61.266 62.100 0.033 0.000 1.010 393 T CB 2.205 71.041 68.868 -0.054 0.000 1.214 393 T HN 0.841 nan 8.240 nan 0.000 0.533 394 H N -1.319 117.714 119.070 -0.061 0.000 2.996 394 H HA 0.488 5.043 4.556 -0.001 0.000 0.368 394 H C -1.266 174.025 175.328 -0.062 0.000 1.185 394 H CA -0.819 55.182 56.048 -0.077 0.000 1.160 394 H CB 1.211 30.909 29.762 -0.106 0.000 1.820 394 H HN 0.675 nan 8.280 nan 0.000 0.547 395 E N 1.452 121.649 120.200 -0.006 0.000 2.384 395 E HA 0.167 4.516 4.350 -0.001 0.000 0.266 395 E C 0.964 177.588 176.600 0.040 0.000 1.012 395 E CA 0.477 56.859 56.400 -0.028 0.000 0.901 395 E CB 0.839 30.529 29.700 -0.017 0.000 0.967 395 E HN 0.844 nan 8.360 nan 0.000 0.435 396 G N 0.000 108.798 108.800 -0.003 0.000 5.446 396 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 396 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 396 G CA 0.000 45.111 45.100 0.018 0.000 0.502 396 G HN 0.000 nan 8.290 nan 0.000 0.925