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 2qcu_1_B DATA FIRST_RESID 1 DATA SEQUENCE METKDLIVIG GGINGAGIAA DAAGRGLSVL MLEAQDLACA TSSASSKLIH DATA SEQUENCE GGLRYLEHYE FRLVSEALAE REVLLKMAPH IAFPMRFRLP HRPHLRPAWM DATA SEQUENCE IRIGLFMYDH LGKRTSLPGS TGLRFGANSV LKPEIKRGFE YSDCWVDDAR DATA SEQUENCE LVLANAQMVV RKGGEVLTRT RATSARRENG LWIVEAEDID TGKKYSWQAR DATA SEQUENCE GLVNATGPWV KQFFDDGMHL PSPYGIRLIK GSHIVVPRVH TQKQAYILQN DATA SEQUENCE EDKRIVFVIP WMDEFSIIGT TDVEYKGDPK AVKIEESEIN YLLNVYNTHF DATA SEQUENCE KKQLSRDDIV WTYSGVRPLC DDESDSPQAI TRDYTLDIHD ENGKAPLLSV DATA SEQUENCE FGGKLTTYRK LAEHALEKLT PYYQGIGPAW TKESVLPGGA IEGDRDDYAA DATA SEQUENCE RLRRRYPFLT ESLARHYART YGSNSELLLG NAGTVSDLGE DFGHEFYEAE DATA SEQUENCE LKYLVDHEWV RRADDALWRR TKQGMWLNAD QQSRVSQWLV EYTQQRLSLA DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N -0.343 119.925 120.200 0.114 0.000 2.534 2 E HA 0.154 4.511 4.350 0.012 0.000 0.179 2 E C -1.118 175.596 176.600 0.189 0.000 0.916 2 E CA 0.181 56.673 56.400 0.154 0.000 1.354 2 E CB 1.001 30.768 29.700 0.113 0.000 1.321 2 E HN 0.447 nan 8.360 nan 0.000 0.663 3 T N 2.661 117.301 114.554 0.144 0.000 2.947 3 T HA 0.282 4.640 4.350 0.012 0.000 0.337 3 T C -0.450 174.322 174.700 0.119 0.000 1.139 3 T CA -0.632 61.552 62.100 0.139 0.000 0.992 3 T CB 0.874 69.809 68.868 0.112 0.000 1.043 3 T HN -0.085 nan 8.240 nan 0.000 0.498 4 K N 2.530 122.997 120.400 0.112 0.000 2.295 4 K HA 0.137 4.465 4.320 0.012 0.000 0.270 4 K C 0.804 177.462 176.600 0.097 0.000 1.011 4 K CA -0.369 55.952 56.287 0.057 0.000 0.953 4 K CB 0.913 33.395 32.500 -0.031 0.000 0.956 4 K HN 0.413 nan 8.250 nan 0.000 0.477 5 D N 0.473 120.928 120.400 0.091 0.000 2.084 5 D HA -0.120 4.528 4.640 0.012 0.000 0.194 5 D C 0.279 176.693 176.300 0.190 0.000 0.990 5 D CA 1.310 55.422 54.000 0.186 0.000 0.826 5 D CB 0.161 41.006 40.800 0.076 0.000 0.971 5 D HN 0.178 nan 8.370 nan 0.000 0.453 6 L N 0.072 121.309 121.223 0.023 0.000 2.464 6 L HA 0.424 4.771 4.340 0.012 0.000 0.266 6 L C -1.399 175.406 176.870 -0.108 0.000 0.965 6 L CA -0.449 54.380 54.840 -0.019 0.000 0.833 6 L CB 2.047 44.042 42.059 -0.107 0.000 1.296 6 L HN -0.194 nan 8.230 nan 0.000 0.405 7 I N 4.911 125.393 120.570 -0.146 0.000 2.441 7 I HA 0.563 4.741 4.170 0.012 0.000 0.295 7 I C -0.876 175.083 176.117 -0.264 0.000 0.994 7 I CA -0.957 60.196 61.300 -0.245 0.000 1.144 7 I CB 2.084 39.923 38.000 -0.269 0.000 1.314 7 I HN 0.247 nan 8.210 nan 0.000 0.445 8 V N 7.181 126.926 119.914 -0.281 0.000 2.448 8 V HA 0.441 4.568 4.120 0.012 0.000 0.295 8 V C -0.087 175.814 176.094 -0.321 0.000 1.025 8 V CA -0.482 61.655 62.300 -0.272 0.000 0.859 8 V CB 1.839 33.529 31.823 -0.221 0.000 0.988 8 V HN 0.455 nan 8.190 nan 0.000 0.431 9 I N 4.513 124.866 120.570 -0.362 0.000 2.328 9 I HA 0.763 4.940 4.170 0.012 0.000 0.287 9 I C 0.600 176.488 176.117 -0.381 0.000 1.012 9 I CA -0.105 60.938 61.300 -0.430 0.000 1.195 9 I CB 1.380 38.994 38.000 -0.642 0.000 1.350 9 I HN 0.863 nan 8.210 nan 0.000 0.464 10 G N 3.503 112.106 108.800 -0.329 0.000 2.957 10 G HA2 0.158 4.125 3.960 0.012 0.000 0.636 10 G HA3 0.158 4.125 3.960 0.012 0.000 0.636 10 G C -0.246 174.512 174.900 -0.237 0.000 1.401 10 G CA -0.499 44.442 45.100 -0.266 0.000 0.941 10 G HN 0.894 nan 8.290 nan 0.000 0.610 11 G N 0.483 109.149 108.800 -0.223 0.000 4.331 11 G HA2 0.687 4.654 3.960 0.012 0.000 0.299 11 G HA3 0.687 4.654 3.960 0.012 0.000 0.299 11 G C 0.825 175.617 174.900 -0.179 0.000 1.158 11 G CA 0.955 45.921 45.100 -0.224 0.000 0.916 11 G HN 1.257 nan 8.290 nan 0.000 0.553 12 G N 0.142 108.856 108.800 -0.143 0.000 2.516 12 G HA2 0.320 4.287 3.960 0.012 0.000 0.276 12 G HA3 0.320 4.287 3.960 0.012 0.000 0.276 12 G C 1.039 175.846 174.900 -0.155 0.000 1.390 12 G CA -0.380 44.648 45.100 -0.121 0.000 1.050 12 G HN 0.107 nan 8.290 nan 0.000 0.519 13 I N -0.035 120.439 120.570 -0.161 0.000 2.226 13 I HA -0.127 4.050 4.170 0.012 0.000 0.245 13 I C 2.200 178.215 176.117 -0.171 0.000 1.100 13 I CA 1.163 62.316 61.300 -0.246 0.000 1.374 13 I CB -0.318 37.513 38.000 -0.281 0.000 1.057 13 I HN 0.353 nan 8.210 nan 0.000 0.413 14 N N 0.602 119.243 118.700 -0.099 0.000 2.171 14 N HA -0.053 4.695 4.740 0.012 0.000 0.184 14 N C 1.889 177.350 175.510 -0.082 0.000 1.021 14 N CA 1.410 54.424 53.050 -0.060 0.000 0.854 14 N CB -0.744 37.699 38.487 -0.073 0.000 0.994 14 N HN 0.512 nan 8.380 nan 0.000 0.426 15 G N 0.596 109.324 108.800 -0.120 0.000 2.402 15 G HA2 -0.114 3.853 3.960 0.012 0.000 0.216 15 G HA3 -0.114 3.853 3.960 0.012 0.000 0.216 15 G C 1.629 176.448 174.900 -0.136 0.000 1.162 15 G CA 1.015 46.029 45.100 -0.144 0.000 0.777 15 G HN 0.419 nan 8.290 nan 0.000 0.539 16 A N 0.752 123.483 122.820 -0.148 0.000 1.930 16 A HA 0.221 4.548 4.320 0.012 0.000 0.217 16 A C 2.645 180.186 177.584 -0.071 0.000 1.175 16 A CA 1.948 53.898 52.037 -0.145 0.000 0.627 16 A CB -0.845 18.044 19.000 -0.185 0.000 0.815 16 A HN 0.476 nan 8.150 nan 0.000 0.443 17 G N -0.032 108.754 108.800 -0.024 0.000 2.403 17 G HA2 -0.114 3.853 3.960 0.012 0.000 0.216 17 G HA3 -0.114 3.853 3.960 0.012 0.000 0.216 17 G C 1.513 176.446 174.900 0.054 0.000 1.154 17 G CA 1.016 46.203 45.100 0.146 0.000 0.784 17 G HN 0.459 nan 8.290 nan 0.000 0.538 18 I N 1.402 121.970 120.570 -0.003 0.000 2.142 18 I HA -0.162 4.016 4.170 0.012 0.000 0.240 18 I C 3.323 179.422 176.117 -0.030 0.000 1.078 18 I CA 0.976 62.255 61.300 -0.034 0.000 1.343 18 I CB -0.272 37.690 38.000 -0.063 0.000 1.046 18 I HN 0.231 nan 8.210 nan 0.000 0.405 19 A N 0.876 123.663 122.820 -0.055 0.000 1.892 19 A HA -0.264 4.063 4.320 0.012 0.000 0.218 19 A C 2.535 180.127 177.584 0.013 0.000 1.188 19 A CA 2.299 54.301 52.037 -0.057 0.000 0.631 19 A CB -0.999 17.939 19.000 -0.104 0.000 0.822 19 A HN 0.463 nan 8.150 nan 0.000 0.447 20 A N -0.489 122.361 122.820 0.050 0.000 1.877 20 A HA -0.209 4.119 4.320 0.012 0.000 0.216 20 A C 1.995 179.760 177.584 0.303 0.000 1.186 20 A CA 1.984 54.114 52.037 0.157 0.000 0.620 20 A CB -0.622 18.465 19.000 0.145 0.000 0.822 20 A HN 0.572 nan 8.150 nan 0.000 0.443 21 D N 0.141 120.647 120.400 0.177 0.000 2.084 21 D HA -0.105 4.543 4.640 0.012 0.000 0.194 21 D C 2.180 178.702 176.300 0.370 0.000 0.990 21 D CA 1.646 55.776 54.000 0.218 0.000 0.826 21 D CB -0.272 40.510 40.800 -0.029 0.000 0.971 21 D HN 0.298 nan 8.370 nan 0.000 0.453 22 A N 1.142 124.050 122.820 0.146 0.000 1.892 22 A HA -0.117 4.210 4.320 0.012 0.000 0.218 22 A C 2.483 180.092 177.584 0.041 0.000 1.188 22 A CA 2.938 55.005 52.037 0.049 0.000 0.631 22 A CB -1.070 17.896 19.000 -0.056 0.000 0.822 22 A HN 0.358 nan 8.150 nan 0.000 0.447 23 A N -0.825 122.029 122.820 0.057 0.000 1.972 23 A HA 0.133 4.460 4.320 0.012 0.000 0.219 23 A C 2.292 179.843 177.584 -0.055 0.000 1.169 23 A CA 1.824 53.864 52.037 0.004 0.000 0.635 23 A CB -1.188 17.823 19.000 0.019 0.000 0.810 23 A HN 0.837 nan 8.150 nan 0.000 0.446 24 G N -1.161 107.630 108.800 -0.015 0.000 2.650 24 G HA2 -0.045 3.923 3.960 0.012 0.000 0.214 24 G HA3 -0.045 3.923 3.960 0.012 0.000 0.214 24 G C 1.446 175.976 174.900 -0.617 0.000 1.136 24 G CA 0.262 44.987 45.100 -0.624 0.000 0.789 24 G HN 0.552 nan 8.290 nan 0.000 0.536 25 R N -0.345 120.078 120.500 -0.127 0.000 2.359 25 R HA 0.260 4.607 4.340 0.012 0.000 0.231 25 R C 1.567 177.815 176.300 -0.087 0.000 0.913 25 R CA 0.428 56.488 56.100 -0.066 0.000 1.075 25 R CB 0.377 30.724 30.300 0.080 0.000 1.087 25 R HN 0.294 nan 8.270 nan 0.000 0.515 26 G N 1.102 109.832 108.800 -0.117 0.000 2.157 26 G HA2 -0.241 3.727 3.960 0.012 0.000 0.239 26 G HA3 -0.241 3.727 3.960 0.012 0.000 0.239 26 G C 0.096 174.953 174.900 -0.072 0.000 0.982 26 G CA -0.420 44.626 45.100 -0.091 0.000 0.650 26 G HN 0.141 nan 8.290 nan 0.000 0.527 27 L N 1.944 123.108 121.223 -0.099 0.000 2.397 27 L HA 0.443 4.790 4.340 0.012 0.000 0.271 27 L C 1.293 178.113 176.870 -0.082 0.000 1.148 27 L CA 0.113 54.878 54.840 -0.125 0.000 0.825 27 L CB 1.121 43.026 42.059 -0.257 0.000 1.117 27 L HN 0.422 nan 8.230 nan 0.000 0.456 28 S N 2.257 117.926 115.700 -0.052 0.000 2.481 28 S HA 0.460 4.938 4.470 0.012 0.000 0.276 28 S C -0.328 174.231 174.600 -0.068 0.000 1.247 28 S CA -0.825 57.351 58.200 -0.041 0.000 1.053 28 S CB 0.919 64.114 63.200 -0.008 0.000 0.925 28 S HN 0.317 nan 8.310 nan 0.000 0.491 29 V N 4.187 124.050 119.914 -0.084 0.000 2.680 29 V HA 0.633 4.760 4.120 0.012 0.000 0.309 29 V C -0.605 175.394 176.094 -0.160 0.000 1.052 29 V CA -0.889 61.339 62.300 -0.119 0.000 0.908 29 V CB 1.680 33.441 31.823 -0.102 0.000 1.001 29 V HN 0.899 nan 8.190 nan 0.000 0.431 30 L N 5.118 126.199 121.223 -0.236 0.000 2.381 30 L HA 0.713 5.061 4.340 0.012 0.000 0.274 30 L C -0.709 175.953 176.870 -0.347 0.000 0.988 30 L CA -0.270 54.369 54.840 -0.336 0.000 0.824 30 L CB 1.573 43.300 42.059 -0.554 0.000 1.263 30 L HN 0.797 nan 8.230 nan 0.000 0.410 31 M N 5.846 125.256 119.600 -0.317 0.000 2.268 31 M HA 0.554 5.042 4.480 0.012 0.000 0.344 31 M C -1.852 174.236 176.300 -0.354 0.000 1.106 31 M CA -0.531 54.580 55.300 -0.316 0.000 1.010 31 M CB 1.187 33.621 32.600 -0.276 0.000 1.649 31 M HN 0.627 nan 8.290 nan 0.000 0.443 32 L N 3.740 124.750 121.223 -0.354 0.000 2.322 32 L HA 0.550 4.897 4.340 0.012 0.000 0.281 32 L C -0.826 175.867 176.870 -0.295 0.000 1.014 32 L CA -0.689 53.953 54.840 -0.329 0.000 0.815 32 L CB 1.844 43.710 42.059 -0.321 0.000 1.247 32 L HN 0.621 nan 8.230 nan 0.000 0.421 33 E N 1.879 121.920 120.200 -0.264 0.000 2.218 33 E HA 0.498 4.856 4.350 0.012 0.000 0.263 33 E C 0.162 176.643 176.600 -0.200 0.000 0.879 33 E CA -0.351 55.902 56.400 -0.246 0.000 0.762 33 E CB 2.063 31.611 29.700 -0.253 0.000 1.166 33 E HN 0.580 nan 8.360 nan 0.000 0.415 34 A N 4.267 126.953 122.820 -0.223 0.000 1.933 34 A HA -0.178 4.150 4.320 0.012 0.000 0.218 34 A C 1.630 179.132 177.584 -0.136 0.000 1.175 34 A CA 2.049 53.971 52.037 -0.191 0.000 0.628 34 A CB -0.184 18.650 19.000 -0.276 0.000 0.814 34 A HN 0.715 nan 8.150 nan 0.000 0.444 35 Q N -1.943 117.773 119.800 -0.140 0.000 1.981 35 Q HA 0.209 4.556 4.340 0.012 0.000 0.157 35 Q C -0.941 175.026 176.000 -0.055 0.000 0.503 35 Q CA 0.016 55.773 55.803 -0.078 0.000 0.695 35 Q CB 0.584 29.281 28.738 -0.069 0.000 1.038 35 Q HN 0.420 nan 8.270 nan 0.000 0.388 36 D N -0.195 120.177 120.400 -0.048 0.000 2.490 36 D HA 0.349 4.996 4.640 0.012 0.000 0.232 36 D C -0.915 175.346 176.300 -0.065 0.000 1.053 36 D CA -0.589 53.395 54.000 -0.026 0.000 0.914 36 D CB 1.427 42.247 40.800 0.034 0.000 1.431 36 D HN 0.343 nan 8.370 nan 0.000 0.483 37 L N 2.068 123.240 121.223 -0.085 0.000 2.601 37 L HA 0.207 4.555 4.340 0.012 0.000 0.277 37 L C 1.298 178.133 176.870 -0.059 0.000 1.219 37 L CA 0.499 55.269 54.840 -0.117 0.000 0.915 37 L CB -0.030 41.949 42.059 -0.133 0.000 1.160 37 L HN 0.783 nan 8.230 nan 0.000 0.494 38 A N 1.797 124.571 122.820 -0.076 0.000 2.847 38 A HA -0.255 4.073 4.320 0.012 0.000 0.263 38 A C 1.557 179.133 177.584 -0.012 0.000 1.391 38 A CA 0.989 52.997 52.037 -0.048 0.000 0.866 38 A CB -2.314 16.658 19.000 -0.046 0.000 1.057 38 A HN 1.136 nan 8.150 nan 0.000 0.673 39 C N -2.587 116.708 119.300 -0.009 0.000 2.437 39 C HA 0.489 4.956 4.460 0.012 0.000 0.283 39 C C 1.934 176.953 174.990 0.049 0.000 1.424 39 C CA 0.932 59.962 59.018 0.021 0.000 1.782 39 C CB -1.567 26.177 27.740 0.008 0.000 1.833 39 C HN 1.834 nan 8.230 nan 0.000 0.532 40 A N 1.315 124.174 122.820 0.065 0.000 3.411 40 A HA 0.461 4.788 4.320 0.012 0.000 0.197 40 A C 1.852 179.467 177.584 0.052 0.000 1.630 40 A CA 0.785 52.895 52.037 0.121 0.000 1.807 40 A CB -1.025 18.169 19.000 0.324 0.000 1.519 40 A HN 0.271 nan 8.150 nan 0.000 0.502 41 T N 0.985 115.567 114.554 0.048 0.000 2.803 41 T HA -0.086 4.271 4.350 0.012 0.000 0.269 41 T C 1.787 176.477 174.700 -0.016 0.000 1.052 41 T CA 1.955 64.055 62.100 0.000 0.000 1.136 41 T CB -0.334 68.526 68.868 -0.013 0.000 0.864 41 T HN 0.355 nan 8.240 nan 0.000 0.467 42 S N 1.415 117.099 115.700 -0.027 0.000 2.555 42 S HA 0.000 4.478 4.470 0.012 0.000 0.230 42 S C 2.046 176.601 174.600 -0.075 0.000 0.978 42 S CA 0.743 58.906 58.200 -0.062 0.000 0.934 42 S CB -0.206 62.943 63.200 -0.086 0.000 0.766 42 S HN 0.729 nan 8.310 nan 0.000 0.533 43 S N -0.003 115.663 115.700 -0.058 0.000 2.539 43 S HA 0.483 4.961 4.470 0.012 0.000 0.221 43 S C 1.017 175.522 174.600 -0.159 0.000 0.987 43 S CA 0.039 58.190 58.200 -0.082 0.000 0.929 43 S CB 0.433 63.617 63.200 -0.027 0.000 0.832 43 S HN 0.354 nan 8.310 nan 0.000 0.492 44 A N 1.701 124.469 122.820 -0.085 0.000 2.535 44 A HA 0.596 4.924 4.320 0.012 0.000 0.273 44 A C 1.006 178.677 177.584 0.145 0.000 1.267 44 A CA -0.026 52.020 52.037 0.015 0.000 0.940 44 A CB -0.211 18.835 19.000 0.077 0.000 1.101 44 A HN 0.579 nan 8.150 nan 0.000 0.521 45 S N -1.027 114.672 115.700 -0.002 0.000 2.686 45 S HA 0.328 4.805 4.470 0.012 0.000 0.270 45 S C 0.840 175.400 174.600 -0.066 0.000 1.194 45 S CA 0.348 58.561 58.200 0.021 0.000 0.990 45 S CB 0.996 64.163 63.200 -0.055 0.000 1.029 45 S HN 0.134 nan 8.310 nan 0.000 0.560 46 S N 0.217 115.914 115.700 -0.006 0.000 2.603 46 S HA 0.173 4.650 4.470 0.012 0.000 0.220 46 S C -0.100 174.367 174.600 -0.222 0.000 0.967 46 S CA -0.037 58.136 58.200 -0.044 0.000 0.920 46 S CB -0.718 62.576 63.200 0.157 0.000 0.773 46 S HN 0.770 nan 8.310 nan 0.000 0.529 47 K N 0.462 120.667 120.400 -0.325 0.000 3.167 47 K HA -0.133 4.195 4.320 0.012 0.000 0.272 47 K C -0.908 175.253 176.600 -0.731 0.000 1.137 47 K CA 0.451 56.362 56.287 -0.626 0.000 0.800 47 K CB -1.974 30.010 32.500 -0.860 0.000 1.253 47 K HN 0.349 nan 8.250 nan 0.000 0.497 48 L N 0.605 121.558 121.223 -0.449 0.000 2.334 48 L HA 0.554 4.901 4.340 0.012 0.000 0.276 48 L C 0.304 177.075 176.870 -0.167 0.000 1.014 48 L CA -1.048 53.567 54.840 -0.375 0.000 0.815 48 L CB 1.515 43.205 42.059 -0.614 0.000 1.268 48 L HN 0.042 nan 8.230 nan 0.000 0.428 49 I N 3.405 123.934 120.570 -0.068 0.000 2.337 49 I HA 0.158 4.335 4.170 0.012 0.000 0.285 49 I C 0.550 176.762 176.117 0.158 0.000 1.041 49 I CA -0.361 60.977 61.300 0.063 0.000 1.199 49 I CB 0.530 38.534 38.000 0.006 0.000 1.370 49 I HN 0.731 nan 8.210 nan 0.000 0.470 50 H N 4.031 123.085 119.070 -0.026 0.000 2.348 50 H HA 0.376 4.939 4.556 0.012 0.000 0.306 50 H C 1.260 176.587 175.328 -0.001 0.000 1.034 50 H CA 0.866 56.912 56.048 -0.003 0.000 1.395 50 H CB 0.174 29.914 29.762 -0.037 0.000 1.495 50 H HN 0.586 nan 8.280 nan 0.000 0.616 51 G N 0.134 108.825 108.800 -0.182 0.000 2.604 51 G HA2 -0.073 3.894 3.960 0.012 0.000 0.205 51 G HA3 -0.073 3.894 3.960 0.012 0.000 0.205 51 G C 1.058 175.877 174.900 -0.135 0.000 1.186 51 G CA 0.917 45.897 45.100 -0.200 0.000 0.753 51 G HN 1.462 nan 8.290 nan 0.000 0.526 52 G N -0.054 108.629 108.800 -0.196 0.000 2.742 52 G HA2 0.003 3.970 3.960 0.012 0.000 0.257 52 G HA3 0.003 3.970 3.960 0.012 0.000 0.257 52 G C 0.870 175.594 174.900 -0.293 0.000 1.143 52 G CA 0.645 45.431 45.100 -0.523 0.000 1.064 52 G HN 1.355 nan 8.290 nan 0.000 0.529 53 L N 0.205 121.370 121.223 -0.096 0.000 2.030 53 L HA -0.249 4.098 4.340 0.012 0.000 0.222 53 L C 3.166 179.873 176.870 -0.272 0.000 1.082 53 L CA 3.095 57.721 54.840 -0.356 0.000 0.785 53 L CB -0.186 41.475 42.059 -0.663 0.000 0.895 53 L HN 0.829 nan 8.230 nan 0.000 0.439 54 R N -1.664 118.643 120.500 -0.323 0.000 2.237 54 R HA -0.188 4.159 4.340 0.012 0.000 0.219 54 R C 1.790 178.081 176.300 -0.015 0.000 1.080 54 R CA 1.202 57.183 56.100 -0.198 0.000 0.995 54 R CB -0.551 29.659 30.300 -0.151 0.000 0.875 54 R HN 0.343 nan 8.270 nan 0.000 0.462 55 Y N 0.429 120.748 120.300 0.031 0.000 2.516 55 Y HA 0.035 4.592 4.550 0.012 0.000 0.291 55 Y C 1.853 177.711 175.900 -0.070 0.000 1.131 55 Y CA -0.460 57.656 58.100 0.027 0.000 1.281 55 Y CB -0.319 38.121 38.460 -0.033 0.000 1.013 55 Y HN -0.005 nan 8.280 nan 0.000 0.554 56 L N 0.584 121.828 121.223 0.035 0.000 2.042 56 L HA -0.199 4.148 4.340 0.012 0.000 0.210 56 L C 2.111 178.864 176.870 -0.196 0.000 1.076 56 L CA 1.543 56.367 54.840 -0.026 0.000 0.749 56 L CB -1.137 40.964 42.059 0.070 0.000 0.893 56 L HN 0.265 nan 8.230 nan 0.000 0.432 57 E N -1.368 118.673 120.200 -0.265 0.000 2.267 57 E HA -0.239 4.119 4.350 0.012 0.000 0.197 57 E C 1.415 177.471 176.600 -0.906 0.000 0.998 57 E CA 1.194 57.289 56.400 -0.509 0.000 0.830 57 E CB -0.057 29.366 29.700 -0.461 0.000 0.751 57 E HN 0.661 nan 8.360 nan 0.000 0.491 58 H N -1.953 116.791 119.070 -0.544 0.000 2.586 58 H HA 0.113 4.677 4.556 0.012 0.000 0.273 58 H C -0.540 174.435 175.328 -0.589 0.000 0.997 58 H CA 0.060 55.788 56.048 -0.534 0.000 1.177 58 H CB 0.284 29.900 29.762 -0.243 0.000 1.471 58 H HN 0.162 nan 8.280 nan 0.000 0.538 59 Y N -0.225 119.891 120.300 -0.307 0.000 4.272 59 Y HA -0.229 4.328 4.550 0.012 0.000 0.232 59 Y C -0.204 175.181 175.900 -0.858 0.000 1.149 59 Y CA -0.123 57.481 58.100 -0.826 0.000 1.961 59 Y CB -1.910 36.278 38.460 -0.454 0.000 1.611 59 Y HN 0.373 nan 8.280 nan 0.000 0.682 60 E N 0.902 120.856 120.200 -0.411 0.000 2.261 60 E HA 0.103 4.461 4.350 0.012 0.000 0.308 60 E C 0.537 177.052 176.600 -0.141 0.000 1.400 60 E CA -0.050 56.215 56.400 -0.225 0.000 1.542 60 E CB -0.436 29.180 29.700 -0.140 0.000 1.369 60 E HN 0.472 nan 8.360 nan 0.000 0.493 61 F N 0.864 120.858 119.950 0.074 0.000 2.186 61 F HA -0.170 4.364 4.527 0.012 0.000 0.299 61 F C 2.556 178.355 175.800 -0.002 0.000 1.090 61 F CA 1.124 59.149 58.000 0.042 0.000 1.307 61 F CB -0.540 38.486 39.000 0.042 0.000 1.019 61 F HN 0.271 nan 8.300 nan 0.000 0.489 62 R N 1.041 121.622 120.500 0.136 0.000 2.073 62 R HA -0.131 4.217 4.340 0.012 0.000 0.234 62 R C 2.150 178.448 176.300 -0.004 0.000 1.134 62 R CA 1.566 57.688 56.100 0.037 0.000 0.952 62 R CB -1.085 29.203 30.300 -0.019 0.000 0.850 62 R HN 0.344 nan 8.270 nan 0.000 0.433 63 L N 1.276 122.483 121.223 -0.026 0.000 1.976 63 L HA -0.106 4.241 4.340 0.012 0.000 0.209 63 L C 2.214 179.096 176.870 0.020 0.000 1.071 63 L CA 1.898 56.721 54.840 -0.028 0.000 0.746 63 L CB -0.665 41.352 42.059 -0.070 0.000 0.890 63 L HN 0.287 nan 8.230 nan 0.000 0.432 64 V N -0.245 119.704 119.914 0.058 0.000 2.261 64 V HA -0.274 3.853 4.120 0.012 0.000 0.246 64 V C 2.796 178.877 176.094 -0.022 0.000 1.047 64 V CA 1.758 64.084 62.300 0.044 0.000 1.015 64 V CB -0.940 30.948 31.823 0.109 0.000 0.642 64 V HN 0.498 nan 8.190 nan 0.000 0.446 65 S N -0.648 115.063 115.700 0.018 0.000 2.422 65 S HA -0.410 4.067 4.470 0.012 0.000 0.248 65 S C 2.111 176.686 174.600 -0.041 0.000 1.069 65 S CA 2.636 60.827 58.200 -0.016 0.000 1.214 65 S CB -0.415 62.795 63.200 0.017 0.000 1.122 65 S HN 0.771 nan 8.310 nan 0.000 0.432 66 E N 0.125 120.311 120.200 -0.023 0.000 2.031 66 E HA -0.140 4.217 4.350 0.012 0.000 0.193 66 E C 2.205 178.784 176.600 -0.034 0.000 0.994 66 E CA 1.119 57.506 56.400 -0.022 0.000 0.800 66 E CB -0.403 29.300 29.700 0.005 0.000 0.752 66 E HN 0.528 nan 8.360 nan 0.000 0.447 67 A N 1.016 123.817 122.820 -0.031 0.000 1.908 67 A HA -0.174 4.154 4.320 0.012 0.000 0.218 67 A C 2.234 179.768 177.584 -0.084 0.000 1.181 67 A CA 1.302 53.313 52.037 -0.044 0.000 0.627 67 A CB -0.734 18.236 19.000 -0.050 0.000 0.818 67 A HN 0.330 nan 8.150 nan 0.000 0.445 68 L N -0.951 120.191 121.223 -0.135 0.000 1.989 68 L HA -0.230 4.118 4.340 0.012 0.000 0.211 68 L C 3.049 179.847 176.870 -0.121 0.000 1.071 68 L CA 1.381 56.106 54.840 -0.192 0.000 0.749 68 L CB -0.491 41.398 42.059 -0.284 0.000 0.890 68 L HN 0.445 nan 8.230 nan 0.000 0.431 69 A N -1.198 121.567 122.820 -0.092 0.000 2.067 69 A HA -0.109 4.218 4.320 0.012 0.000 0.217 69 A C 2.120 179.673 177.584 -0.053 0.000 1.156 69 A CA 0.792 52.789 52.037 -0.066 0.000 0.683 69 A CB -0.220 18.746 19.000 -0.057 0.000 0.808 69 A HN 0.293 nan 8.150 nan 0.000 0.455 70 E N 0.405 120.571 120.200 -0.057 0.000 2.204 70 E HA -0.154 4.203 4.350 0.012 0.000 0.195 70 E C 2.055 178.633 176.600 -0.037 0.000 0.990 70 E CA 0.614 56.980 56.400 -0.057 0.000 0.821 70 E CB -0.307 29.352 29.700 -0.068 0.000 0.750 70 E HN 0.600 nan 8.360 nan 0.000 0.477 71 R N 0.659 121.141 120.500 -0.030 0.000 2.096 71 R HA -0.161 4.187 4.340 0.012 0.000 0.240 71 R C 2.188 178.492 176.300 0.006 0.000 1.139 71 R CA 1.459 57.556 56.100 -0.006 0.000 0.952 71 R CB -0.136 30.161 30.300 -0.004 0.000 0.854 71 R HN 0.221 nan 8.270 nan 0.000 0.436 72 E N 0.117 120.316 120.200 -0.002 0.000 2.106 72 E HA -0.125 4.232 4.350 0.012 0.000 0.192 72 E C 2.187 178.793 176.600 0.010 0.000 0.984 72 E CA 1.069 57.476 56.400 0.011 0.000 0.806 72 E CB -0.063 29.641 29.700 0.006 0.000 0.750 72 E HN 0.160 nan 8.360 nan 0.000 0.458 73 V N 2.138 122.046 119.914 -0.009 0.000 2.255 73 V HA -0.270 3.857 4.120 0.012 0.000 0.247 73 V C 2.536 178.629 176.094 -0.002 0.000 1.051 73 V CA 1.583 63.873 62.300 -0.017 0.000 1.018 73 V CB -0.609 31.183 31.823 -0.052 0.000 0.641 73 V HN 0.236 nan 8.190 nan 0.000 0.445 74 L N -0.807 120.417 121.223 0.002 0.000 2.083 74 L HA -0.187 4.161 4.340 0.012 0.000 0.209 74 L C 2.447 179.348 176.870 0.052 0.000 1.083 74 L CA 1.396 56.256 54.840 0.034 0.000 0.752 74 L CB -0.612 41.474 42.059 0.044 0.000 0.899 74 L HN 0.324 nan 8.230 nan 0.000 0.433 75 L N -0.307 120.948 121.223 0.052 0.000 2.079 75 L HA -0.220 4.127 4.340 0.012 0.000 0.210 75 L C 2.756 179.674 176.870 0.081 0.000 1.081 75 L CA 1.238 56.123 54.840 0.076 0.000 0.752 75 L CB -0.473 41.634 42.059 0.079 0.000 0.896 75 L HN 0.264 nan 8.230 nan 0.000 0.433 76 K N -0.359 120.079 120.400 0.063 0.000 2.103 76 K HA -0.062 4.265 4.320 0.012 0.000 0.204 76 K C 2.033 178.676 176.600 0.071 0.000 1.052 76 K CA 1.212 57.536 56.287 0.062 0.000 0.945 76 K CB -0.144 32.383 32.500 0.044 0.000 0.722 76 K HN 0.359 nan 8.250 nan 0.000 0.443 77 M N -0.076 119.565 119.600 0.069 0.000 2.254 77 M HA -0.059 4.428 4.480 0.012 0.000 0.265 77 M C 0.840 177.218 176.300 0.130 0.000 1.066 77 M CA 1.025 56.374 55.300 0.082 0.000 1.123 77 M CB 0.258 32.898 32.600 0.066 0.000 1.388 77 M HN -0.006 nan 8.290 nan 0.000 0.425 78 A N -0.186 122.719 122.820 0.141 0.000 3.415 78 A HA 0.345 4.673 4.320 0.012 0.000 0.244 78 A C -2.083 175.601 177.584 0.166 0.000 0.988 78 A CA -0.802 51.356 52.037 0.202 0.000 0.991 78 A CB -0.150 18.907 19.000 0.094 0.000 1.240 78 A HN 0.074 nan 8.150 nan 0.000 0.541 79 P HA -0.190 nan 4.420 nan 0.000 0.226 79 P C 1.149 178.569 177.300 0.200 0.000 1.153 79 P CA 1.324 64.529 63.100 0.175 0.000 0.777 79 P CB -0.238 31.541 31.700 0.133 0.000 0.794 80 H N 1.065 120.162 119.070 0.046 0.000 2.423 80 H HA -0.041 4.522 4.556 0.012 0.000 0.297 80 H C 1.681 177.084 175.328 0.125 0.000 1.075 80 H CA 1.352 57.422 56.048 0.037 0.000 1.342 80 H CB -1.008 28.733 29.762 -0.035 0.000 1.395 80 H HN 0.284 nan 8.280 nan 0.000 0.530 81 I N -2.538 117.858 120.570 -0.291 0.000 4.327 81 I HA 0.629 4.807 4.170 0.012 0.000 0.331 81 I C 0.617 176.829 176.117 0.158 0.000 1.348 81 I CA -0.427 60.816 61.300 -0.095 0.000 1.152 81 I CB 0.702 38.495 38.000 -0.345 0.000 1.151 81 I HN 0.219 nan 8.210 nan 0.000 0.410 82 A N 2.062 124.975 122.820 0.154 0.000 2.355 82 A HA 0.849 5.176 4.320 0.012 0.000 0.317 82 A C -0.942 176.825 177.584 0.303 0.000 1.094 82 A CA -0.419 51.708 52.037 0.150 0.000 0.764 82 A CB 1.122 20.144 19.000 0.036 0.000 1.230 82 A HN 0.429 nan 8.150 nan 0.000 0.448 83 F N -0.300 119.768 119.950 0.197 0.000 2.693 83 F HA 0.755 5.289 4.527 0.012 0.000 0.309 83 F C -3.352 172.556 175.800 0.180 0.000 1.129 83 F CA -2.693 55.404 58.000 0.162 0.000 0.948 83 F CB 0.815 39.900 39.000 0.142 0.000 1.315 83 F HN 0.269 nan 8.300 nan 0.000 0.447 84 P HA 0.259 nan 4.420 nan 0.000 0.268 84 P C -0.878 176.586 177.300 0.273 0.000 1.205 84 P CA -0.035 63.203 63.100 0.230 0.000 0.771 84 P CB 0.772 32.595 31.700 0.205 0.000 0.858 85 M N 2.372 122.092 119.600 0.200 0.000 2.550 85 M HA 0.444 4.931 4.480 0.012 0.000 0.292 85 M C -0.985 175.349 176.300 0.055 0.000 1.221 85 M CA -0.819 54.544 55.300 0.104 0.000 0.873 85 M CB 1.988 34.586 32.600 -0.004 0.000 1.727 85 M HN 0.076 nan 8.290 nan 0.000 0.459 86 R N 2.457 122.891 120.500 -0.109 0.000 2.407 86 R HA 0.529 4.876 4.340 0.012 0.000 0.303 86 R C -1.777 174.276 176.300 -0.411 0.000 0.981 86 R CA -0.190 55.840 56.100 -0.116 0.000 0.905 86 R CB 0.823 31.086 30.300 -0.062 0.000 1.099 86 R HN 0.543 nan 8.270 nan 0.000 0.459 87 F N 1.798 121.541 119.950 -0.346 0.000 2.467 87 F HA 0.473 5.007 4.527 0.012 0.000 0.336 87 F C 0.796 176.410 175.800 -0.310 0.000 1.123 87 F CA -0.707 57.063 58.000 -0.383 0.000 0.964 87 F CB 1.482 40.083 39.000 -0.665 0.000 1.136 87 F HN 0.092 nan 8.300 nan 0.000 0.447 88 R N 2.987 123.412 120.500 -0.124 0.000 2.338 88 R HA 0.564 4.911 4.340 0.012 0.000 0.317 88 R C -1.394 175.014 176.300 0.179 0.000 0.968 88 R CA -1.044 55.021 56.100 -0.058 0.000 0.849 88 R CB 1.778 31.807 30.300 -0.452 0.000 1.128 88 R HN 0.486 nan 8.270 nan 0.000 0.448 89 L N 5.774 127.203 121.223 0.344 0.000 2.277 89 L HA 0.442 4.790 4.340 0.012 0.000 0.284 89 L C -2.527 174.607 176.870 0.440 0.000 1.028 89 L CA -2.191 52.885 54.840 0.393 0.000 0.835 89 L CB 1.283 43.604 42.059 0.437 0.000 1.215 89 L HN 0.401 nan 8.230 nan 0.000 0.425 90 P HA 0.056 nan 4.420 nan 0.000 0.271 90 P C -0.999 176.502 177.300 0.335 0.000 1.226 90 P CA 0.056 63.321 63.100 0.276 0.000 0.765 90 P CB 0.248 32.018 31.700 0.116 0.000 0.835 91 H N 5.063 124.275 119.070 0.237 0.000 2.848 91 H HA 0.182 4.745 4.556 0.012 0.000 0.317 91 H C -0.150 175.271 175.328 0.155 0.000 1.046 91 H CA -0.048 56.153 56.048 0.256 0.000 1.470 91 H CB 0.468 30.327 29.762 0.161 0.000 1.483 91 H HN 0.312 nan 8.280 nan 0.000 0.548 92 R N 6.635 126.975 120.500 -0.266 0.000 2.513 92 R HA 0.155 4.503 4.340 0.012 0.000 0.283 92 R C -2.128 173.961 176.300 -0.352 0.000 1.535 92 R CA -1.669 54.281 56.100 -0.250 0.000 1.315 92 R CB 1.492 31.713 30.300 -0.131 0.000 1.163 92 R HN 0.593 nan 8.270 nan 0.000 0.573 93 P HA -0.171 nan 4.420 nan 0.000 0.229 93 P C 0.950 178.227 177.300 -0.037 0.000 1.160 93 P CA 1.069 64.031 63.100 -0.229 0.000 0.777 93 P CB 0.010 31.648 31.700 -0.102 0.000 0.814 94 H N -0.356 118.652 119.070 -0.104 0.000 2.518 94 H HA 0.036 4.599 4.556 0.012 0.000 0.289 94 H C 1.436 176.731 175.328 -0.055 0.000 1.051 94 H CA 0.771 56.782 56.048 -0.061 0.000 1.280 94 H CB -0.830 28.896 29.762 -0.060 0.000 1.380 94 H HN 0.177 nan 8.280 nan 0.000 0.566 95 L N -0.246 120.708 121.223 -0.448 0.000 2.347 95 L HA 0.272 4.619 4.340 0.012 0.000 0.196 95 L C 0.739 177.484 176.870 -0.208 0.000 1.072 95 L CA 0.212 54.831 54.840 -0.368 0.000 0.817 95 L CB 0.254 42.044 42.059 -0.448 0.000 1.029 95 L HN -0.030 nan 8.230 nan 0.000 0.478 96 R N 0.446 120.836 120.500 -0.183 0.000 2.628 96 R HA 0.379 4.726 4.340 0.012 0.000 0.288 96 R C -2.654 173.585 176.300 -0.102 0.000 0.980 96 R CA -1.750 54.249 56.100 -0.167 0.000 0.891 96 R CB 1.964 32.154 30.300 -0.182 0.000 1.188 96 R HN -0.116 nan 8.270 nan 0.000 0.450 97 P HA 0.103 nan 4.420 nan 0.000 0.282 97 P C 0.119 177.378 177.300 -0.068 0.000 1.249 97 P CA -0.185 62.875 63.100 -0.066 0.000 0.806 97 P CB 1.502 33.099 31.700 -0.170 0.000 0.984 98 A N 4.464 127.427 122.820 0.239 0.000 1.971 98 A HA -0.195 4.132 4.320 0.012 0.000 0.222 98 A C 1.998 179.608 177.584 0.044 0.000 1.182 98 A CA 2.042 54.149 52.037 0.117 0.000 0.649 98 A CB -1.907 17.123 19.000 0.050 0.000 0.818 98 A HN 0.842 nan 8.150 nan 0.000 0.458 99 W N -1.002 120.332 121.300 0.056 0.000 2.358 99 W HA -0.160 4.507 4.660 0.012 0.000 0.303 99 W C 2.014 178.531 176.519 -0.004 0.000 1.208 99 W CA 1.304 58.663 57.345 0.022 0.000 1.274 99 W CB -1.071 28.404 29.460 0.025 0.000 1.138 99 W HN 0.384 nan 8.180 nan 0.000 0.515 100 M N 0.970 120.098 119.600 -0.788 0.000 2.117 100 M HA -0.209 4.279 4.480 0.012 0.000 0.262 100 M C 2.029 178.125 176.300 -0.341 0.000 1.065 100 M CA 1.888 56.752 55.300 -0.727 0.000 1.114 100 M CB -0.348 31.627 32.600 -1.042 0.000 1.361 100 M HN -0.163 nan 8.290 nan 0.000 0.408 101 I N 0.523 120.867 120.570 -0.376 0.000 2.179 101 I HA -0.272 3.905 4.170 0.012 0.000 0.242 101 I C 2.361 178.262 176.117 -0.361 0.000 1.088 101 I CA 1.421 62.441 61.300 -0.467 0.000 1.357 101 I CB -1.619 35.862 38.000 -0.864 0.000 1.051 101 I HN 0.393 nan 8.210 nan 0.000 0.409 102 R N 0.409 120.784 120.500 -0.208 0.000 2.139 102 R HA -0.144 4.204 4.340 0.012 0.000 0.243 102 R C 2.084 178.407 176.300 0.038 0.000 1.145 102 R CA 1.251 57.334 56.100 -0.028 0.000 0.976 102 R CB -0.208 30.144 30.300 0.088 0.000 0.866 102 R HN 0.401 nan 8.270 nan 0.000 0.449 103 I N -0.666 119.937 120.570 0.054 0.000 2.556 103 I HA -0.020 4.157 4.170 0.012 0.000 0.251 103 I C 2.456 178.710 176.117 0.229 0.000 1.105 103 I CA 0.941 62.332 61.300 0.152 0.000 1.436 103 I CB -1.353 36.748 38.000 0.168 0.000 1.139 103 I HN 0.186 nan 8.210 nan 0.000 0.438 104 G N 1.946 110.790 108.800 0.074 0.000 2.596 104 G HA2 -0.294 3.674 3.960 0.012 0.000 0.223 104 G HA3 -0.294 3.674 3.960 0.012 0.000 0.223 104 G C 1.577 176.487 174.900 0.016 0.000 1.120 104 G CA 0.878 45.988 45.100 0.017 0.000 0.752 104 G HN 0.195 nan 8.290 nan 0.000 0.596 105 L N -0.139 121.083 121.223 -0.003 0.000 2.156 105 L HA 0.175 4.522 4.340 0.012 0.000 0.208 105 L C 2.480 179.447 176.870 0.161 0.000 1.095 105 L CA 1.161 56.000 54.840 -0.002 0.000 0.770 105 L CB -1.123 40.924 42.059 -0.021 0.000 0.914 105 L HN 0.476 nan 8.230 nan 0.000 0.439 106 F N -1.170 118.828 119.950 0.080 0.000 2.259 106 F HA -0.155 4.379 4.527 0.012 0.000 0.298 106 F C 2.258 178.184 175.800 0.211 0.000 1.088 106 F CA 1.064 59.173 58.000 0.182 0.000 1.358 106 F CB -0.227 38.891 39.000 0.196 0.000 1.040 106 F HN -0.047 nan 8.300 nan 0.000 0.505 107 M N -0.512 118.957 119.600 -0.218 0.000 2.086 107 M HA -0.228 4.259 4.480 0.012 0.000 0.261 107 M C 2.092 178.310 176.300 -0.138 0.000 1.067 107 M CA 1.834 56.949 55.300 -0.308 0.000 1.116 107 M CB -1.057 31.547 32.600 0.006 0.000 1.348 107 M HN 0.291 nan 8.290 nan 0.000 0.407 108 Y N 1.245 121.445 120.300 -0.166 0.000 2.483 108 Y HA -0.226 4.332 4.550 0.012 0.000 0.291 108 Y C 1.814 177.598 175.900 -0.194 0.000 1.143 108 Y CA 1.423 59.424 58.100 -0.166 0.000 1.289 108 Y CB -0.192 38.139 38.460 -0.215 0.000 0.983 108 Y HN 0.264 nan 8.280 nan 0.000 0.556 109 D N -2.013 118.279 120.400 -0.180 0.000 2.271 109 D HA -0.022 4.625 4.640 0.012 0.000 0.206 109 D C 0.430 176.249 176.300 -0.801 0.000 0.967 109 D CA 1.144 54.861 54.000 -0.471 0.000 0.867 109 D CB 0.050 40.542 40.800 -0.513 0.000 0.960 109 D HN 0.442 nan 8.370 nan 0.000 0.509 110 H N -0.047 118.894 119.070 -0.215 0.000 2.779 110 H HA 0.165 4.728 4.556 0.012 0.000 0.230 110 H C 0.631 175.805 175.328 -0.257 0.000 1.365 110 H CA -0.219 55.696 56.048 -0.221 0.000 1.086 110 H CB 0.882 30.501 29.762 -0.238 0.000 2.038 110 H HN -0.052 nan 8.280 nan 0.000 0.558 111 L N 0.084 121.210 121.223 -0.162 0.000 2.664 111 L HA 0.289 4.637 4.340 0.012 0.000 0.233 111 L C 1.827 178.635 176.870 -0.104 0.000 1.113 111 L CA 0.835 55.601 54.840 -0.124 0.000 0.896 111 L CB 0.141 42.138 42.059 -0.103 0.000 1.163 111 L HN 0.473 nan 8.230 nan 0.000 0.497 112 G N -1.669 107.059 108.800 -0.121 0.000 2.763 112 G HA2 0.113 4.080 3.960 0.012 0.000 0.205 112 G HA3 0.113 4.080 3.960 0.012 0.000 0.205 112 G C 1.209 176.070 174.900 -0.065 0.000 1.137 112 G CA 0.614 45.651 45.100 -0.105 0.000 0.839 112 G HN 0.134 nan 8.290 nan 0.000 0.596 113 K N -2.319 118.049 120.400 -0.054 0.000 2.790 113 K HA -0.152 4.176 4.320 0.012 0.000 0.443 113 K C 0.093 176.684 176.600 -0.015 0.000 0.352 113 K CA 0.563 56.840 56.287 -0.017 0.000 1.972 113 K CB -0.639 31.852 32.500 -0.016 0.000 0.484 113 K HN 0.374 nan 8.250 nan 0.000 0.362 114 R N 1.075 121.557 120.500 -0.030 0.000 1.391 114 R HA -0.156 4.192 4.340 0.012 0.000 0.397 114 R C -0.760 175.546 176.300 0.009 0.000 1.327 114 R CA 1.809 57.898 56.100 -0.018 0.000 1.288 114 R CB -1.247 29.031 30.300 -0.037 0.000 3.628 114 R HN 0.494 nan 8.270 nan 0.000 0.479 115 T N 1.495 116.060 114.554 0.018 0.000 2.975 115 T HA 0.102 4.459 4.350 0.012 0.000 0.257 115 T C 1.102 175.824 174.700 0.036 0.000 1.003 115 T CA 0.805 62.921 62.100 0.027 0.000 0.932 115 T CB 0.042 68.925 68.868 0.025 0.000 1.087 115 T HN 0.760 nan 8.240 nan 0.000 0.512 116 S N -0.604 115.121 115.700 0.040 0.000 2.560 116 S HA 0.360 4.837 4.470 0.012 0.000 0.281 116 S C 0.046 174.683 174.600 0.061 0.000 1.075 116 S CA -0.456 57.775 58.200 0.051 0.000 1.295 116 S CB -0.034 63.198 63.200 0.054 0.000 1.156 116 S HN 0.211 nan 8.310 nan 0.000 0.627 117 L N 4.281 125.540 121.223 0.060 0.000 2.331 117 L HA 0.491 4.839 4.340 0.012 0.000 0.278 117 L C -2.123 174.795 176.870 0.080 0.000 1.106 117 L CA -2.203 52.685 54.840 0.079 0.000 0.824 117 L CB 0.648 42.757 42.059 0.084 0.000 1.142 117 L HN 0.139 nan 8.230 nan 0.000 0.443 118 P HA 0.007 nan 4.420 nan 0.000 0.270 118 P C 0.053 177.417 177.300 0.106 0.000 1.227 118 P CA -0.178 62.977 63.100 0.092 0.000 0.788 118 P CB 0.588 32.344 31.700 0.093 0.000 0.926 119 G N 0.623 109.485 108.800 0.103 0.000 2.504 119 G HA2 0.314 4.281 3.960 0.012 0.000 0.257 119 G HA3 0.314 4.281 3.960 0.012 0.000 0.257 119 G C -0.428 174.567 174.900 0.159 0.000 1.451 119 G CA -0.418 44.751 45.100 0.115 0.000 1.059 119 G HN 0.535 nan 8.290 nan 0.000 0.550 120 S N -1.160 114.644 115.700 0.173 0.000 2.608 120 S HA 0.714 5.192 4.470 0.012 0.000 0.291 120 S C 0.205 174.911 174.600 0.177 0.000 1.146 120 S CA -0.298 58.030 58.200 0.212 0.000 1.043 120 S CB 1.672 65.007 63.200 0.226 0.000 1.037 120 S HN 1.034 nan 8.310 nan 0.000 0.520 121 T N -1.111 113.553 114.554 0.183 0.000 2.864 121 T HA 0.764 5.121 4.350 0.012 0.000 0.299 121 T C -0.062 174.718 174.700 0.133 0.000 1.166 121 T CA -0.823 61.354 62.100 0.129 0.000 1.007 121 T CB 1.366 70.280 68.868 0.077 0.000 1.219 121 T HN 0.648 nan 8.240 nan 0.000 0.506 122 G N 0.463 109.296 108.800 0.054 0.000 2.451 122 G HA2 0.687 4.654 3.960 0.012 0.000 0.303 122 G HA3 0.687 4.654 3.960 0.012 0.000 0.303 122 G C -1.055 173.760 174.900 -0.143 0.000 1.166 122 G CA -1.052 44.015 45.100 -0.054 0.000 0.884 122 G HN 0.870 nan 8.290 nan 0.000 0.514 123 L N -0.018 121.036 121.223 -0.281 0.000 2.371 123 L HA 0.638 4.985 4.340 0.012 0.000 0.262 123 L C 0.014 176.591 176.870 -0.489 0.000 1.006 123 L CA -0.950 53.645 54.840 -0.409 0.000 0.818 123 L CB 2.604 44.320 42.059 -0.573 0.000 1.354 123 L HN 0.417 nan 8.230 nan 0.000 0.415 124 R N 0.914 121.116 120.500 -0.496 0.000 2.637 124 R HA 0.680 5.027 4.340 0.012 0.000 0.291 124 R C -1.650 174.318 176.300 -0.555 0.000 0.963 124 R CA -0.619 55.240 56.100 -0.402 0.000 0.901 124 R CB 2.146 32.335 30.300 -0.186 0.000 1.160 124 R HN 0.287 nan 8.270 nan 0.000 0.457 125 F N 0.114 120.047 119.950 -0.028 0.000 2.482 125 F HA 0.556 5.090 4.527 0.012 0.000 0.331 125 F C 0.931 176.719 175.800 -0.020 0.000 1.115 125 F CA -0.480 57.509 58.000 -0.018 0.000 0.955 125 F CB 2.090 41.078 39.000 -0.020 0.000 1.136 125 F HN 0.576 nan 8.300 nan 0.000 0.452 126 G N 0.494 109.385 108.800 0.152 0.000 2.938 126 G HA2 0.531 4.498 3.960 0.012 0.000 0.258 126 G HA3 0.531 4.498 3.960 0.012 0.000 0.258 126 G C 0.468 175.409 174.900 0.070 0.000 1.356 126 G CA -0.346 44.801 45.100 0.078 0.000 1.052 126 G HN 0.762 nan 8.290 nan 0.000 0.550 127 A N -0.622 122.223 122.820 0.042 0.000 2.121 127 A HA 0.035 4.363 4.320 0.012 0.000 0.218 127 A C 1.630 179.234 177.584 0.032 0.000 1.154 127 A CA 1.176 53.230 52.037 0.029 0.000 0.679 127 A CB -0.200 18.811 19.000 0.020 0.000 0.795 127 A HN 0.412 nan 8.150 nan 0.000 0.458 128 N N -0.000 118.726 118.700 0.043 0.000 2.230 128 N HA 0.046 4.793 4.740 0.012 0.000 0.202 128 N C 0.605 176.153 175.510 0.063 0.000 1.119 128 N CA 0.681 53.759 53.050 0.046 0.000 0.851 128 N CB 0.269 38.781 38.487 0.041 0.000 0.990 128 N HN 0.562 nan 8.380 nan 0.000 0.497 129 S N -0.257 115.492 115.700 0.081 0.000 2.641 129 S HA 0.157 4.634 4.470 0.012 0.000 0.261 129 S C 1.638 176.270 174.600 0.054 0.000 1.257 129 S CA -0.386 57.881 58.200 0.112 0.000 0.983 129 S CB 0.898 64.233 63.200 0.225 0.000 0.990 129 S HN -0.028 nan 8.310 nan 0.000 0.572 130 V N -1.323 118.615 119.914 0.040 0.000 3.306 130 V HA 0.334 4.461 4.120 0.012 0.000 0.264 130 V C 0.622 176.652 176.094 -0.108 0.000 1.149 130 V CA 0.312 62.638 62.300 0.043 0.000 1.143 130 V CB -1.345 30.553 31.823 0.124 0.000 0.767 130 V HN 0.616 nan 8.190 nan 0.000 0.476 131 L N 0.570 121.611 121.223 -0.303 0.000 2.399 131 L HA 0.440 4.787 4.340 0.012 0.000 0.265 131 L C 0.537 177.236 176.870 -0.285 0.000 1.089 131 L CA -0.675 53.857 54.840 -0.513 0.000 0.802 131 L CB 0.975 42.582 42.059 -0.754 0.000 1.180 131 L HN 0.017 nan 8.230 nan 0.000 0.454 132 K N 2.154 122.382 120.400 -0.286 0.000 2.414 132 K HA 0.058 4.385 4.320 0.012 0.000 0.272 132 K C -1.466 175.049 176.600 -0.143 0.000 0.993 132 K CA -1.201 54.980 56.287 -0.177 0.000 0.964 132 K CB 0.681 33.073 32.500 -0.179 0.000 0.925 132 K HN 0.340 nan 8.250 nan 0.000 0.487 133 P HA -0.233 nan 4.420 nan 0.000 0.220 133 P C 0.767 178.038 177.300 -0.049 0.000 1.148 133 P CA 1.353 64.424 63.100 -0.048 0.000 0.803 133 P CB 0.104 31.786 31.700 -0.031 0.000 0.782 134 E N 0.598 120.753 120.200 -0.074 0.000 2.267 134 E HA -0.136 4.221 4.350 0.012 0.000 0.197 134 E C 0.731 177.291 176.600 -0.066 0.000 0.998 134 E CA 0.622 56.980 56.400 -0.071 0.000 0.830 134 E CB -0.821 28.823 29.700 -0.094 0.000 0.751 134 E HN 0.327 nan 8.360 nan 0.000 0.491 135 I N 2.015 122.527 120.570 -0.097 0.000 2.325 135 I HA 0.074 4.252 4.170 0.012 0.000 0.291 135 I C 1.181 177.320 176.117 0.036 0.000 1.019 135 I CA -0.292 60.963 61.300 -0.076 0.000 1.302 135 I CB 1.166 39.045 38.000 -0.203 0.000 1.401 135 I HN -0.170 nan 8.210 nan 0.000 0.485 136 K N 5.185 125.662 120.400 0.129 0.000 2.435 136 K HA 0.298 4.625 4.320 0.012 0.000 0.199 136 K C 0.536 177.285 176.600 0.249 0.000 1.153 136 K CA 0.104 56.497 56.287 0.176 0.000 0.974 136 K CB 0.775 33.331 32.500 0.094 0.000 0.997 136 K HN 0.469 nan 8.250 nan 0.000 0.547 137 R N -0.493 120.175 120.500 0.281 0.000 2.837 137 R HA 0.571 4.918 4.340 0.012 0.000 0.271 137 R C -0.654 175.780 176.300 0.222 0.000 0.993 137 R CA -0.399 55.766 56.100 0.110 0.000 0.931 137 R CB 2.142 32.462 30.300 0.033 0.000 1.206 137 R HN 0.176 nan 8.270 nan 0.000 0.474 138 G N 0.868 109.596 108.800 -0.121 0.000 2.561 138 G HA2 0.514 4.481 3.960 0.012 0.000 0.310 138 G HA3 0.514 4.481 3.960 0.012 0.000 0.310 138 G C -1.856 172.713 174.900 -0.551 0.000 1.292 138 G CA -0.623 44.416 45.100 -0.101 0.000 0.811 138 G HN 0.335 nan 8.290 nan 0.000 0.482 139 F N -0.534 119.530 119.950 0.189 0.000 2.613 139 F HA 0.743 5.277 4.527 0.012 0.000 0.310 139 F C -0.185 175.719 175.800 0.174 0.000 1.085 139 F CA -0.760 57.324 58.000 0.140 0.000 0.945 139 F CB 2.913 41.996 39.000 0.139 0.000 1.298 139 F HN 0.537 nan 8.300 nan 0.000 0.455 140 E N 1.431 121.836 120.200 0.342 0.000 2.292 140 E HA 0.523 4.881 4.350 0.012 0.000 0.272 140 E C -1.948 174.831 176.600 0.298 0.000 0.881 140 E CA -0.664 55.875 56.400 0.232 0.000 0.754 140 E CB 2.467 32.222 29.700 0.091 0.000 1.201 140 E HN 0.585 nan 8.360 nan 0.000 0.425 141 Y N -0.352 120.064 120.300 0.194 0.000 2.689 141 Y HA 0.669 5.227 4.550 0.012 0.000 0.333 141 Y C -1.056 175.005 175.900 0.269 0.000 1.190 141 Y CA -1.135 57.081 58.100 0.193 0.000 1.063 141 Y CB 1.091 39.640 38.460 0.149 0.000 1.294 141 Y HN 0.199 nan 8.280 nan 0.000 0.466 142 S N 1.520 117.426 115.700 0.342 0.000 2.541 142 S HA 0.582 5.059 4.470 0.012 0.000 0.283 142 S C -1.202 173.621 174.600 0.371 0.000 1.196 142 S CA -0.399 57.972 58.200 0.284 0.000 1.062 142 S CB 1.116 64.449 63.200 0.223 0.000 1.009 142 S HN 0.698 nan 8.310 nan 0.000 0.502 143 D N -0.538 120.072 120.400 0.350 0.000 3.236 143 D HA 0.553 5.200 4.640 0.012 0.000 0.325 143 D C -1.179 175.288 176.300 0.277 0.000 1.352 143 D CA -0.185 53.970 54.000 0.257 0.000 0.979 143 D CB 1.639 42.446 40.800 0.012 0.000 1.410 143 D HN 0.550 nan 8.370 nan 0.000 0.588 144 C N 0.129 119.540 119.300 0.185 0.000 2.889 144 C HA 0.615 5.083 4.460 0.012 0.000 0.307 144 C C -1.023 173.992 174.990 0.041 0.000 1.251 144 C CA -0.785 58.291 59.018 0.096 0.000 1.593 144 C CB 1.224 28.987 27.740 0.038 0.000 2.104 144 C HN 0.628 nan 8.230 nan 0.000 0.476 145 W N 1.037 122.117 121.300 -0.366 0.000 2.627 145 W HA 0.746 5.413 4.660 0.013 0.000 0.339 145 W C -0.934 175.346 176.519 -0.398 0.000 1.058 145 W CA -0.380 56.709 57.345 -0.426 0.000 1.223 145 W CB 1.156 30.206 29.460 -0.684 0.000 1.389 145 W HN 0.541 nan 8.180 nan 0.000 0.541 146 V N 5.862 125.213 119.914 -0.938 0.000 2.932 146 V HA 0.231 4.358 4.120 0.012 0.000 0.307 146 V C -1.257 174.197 176.094 -1.068 0.000 1.147 146 V CA -0.765 61.133 62.300 -0.670 0.000 0.951 146 V CB 2.024 33.637 31.823 -0.350 0.000 1.031 146 V HN 0.483 nan 8.190 nan 0.000 0.426 147 D N 4.244 124.352 120.400 -0.487 0.000 2.416 147 D HA 0.093 4.740 4.640 0.012 0.000 0.240 147 D C 0.963 177.133 176.300 -0.215 0.000 1.250 147 D CA 0.255 54.117 54.000 -0.229 0.000 0.967 147 D CB 1.188 42.072 40.800 0.140 0.000 1.059 147 D HN 0.763 nan 8.370 nan 0.000 0.512 148 D N 3.200 123.430 120.400 -0.283 0.000 2.116 148 D HA -0.240 4.407 4.640 0.012 0.000 0.193 148 D C 1.667 177.883 176.300 -0.140 0.000 0.998 148 D CA 1.508 55.373 54.000 -0.223 0.000 0.836 148 D CB -0.548 40.116 40.800 -0.226 0.000 0.951 148 D HN 0.323 nan 8.370 nan 0.000 0.449 149 A N 0.169 122.944 122.820 -0.075 0.000 1.969 149 A HA -0.072 4.255 4.320 0.012 0.000 0.218 149 A C 2.295 179.871 177.584 -0.013 0.000 1.169 149 A CA 1.073 53.092 52.037 -0.030 0.000 0.635 149 A CB -0.438 18.579 19.000 0.029 0.000 0.810 149 A HN 0.159 nan 8.150 nan 0.000 0.445 150 R N -1.271 119.227 120.500 -0.003 0.000 2.236 150 R HA 0.058 4.405 4.340 0.012 0.000 0.208 150 R C 1.821 178.112 176.300 -0.014 0.000 1.036 150 R CA 0.656 56.770 56.100 0.022 0.000 1.001 150 R CB -0.315 30.000 30.300 0.025 0.000 0.896 150 R HN 0.466 nan 8.270 nan 0.000 0.464 151 L N 0.656 121.825 121.223 -0.091 0.000 2.056 151 L HA -0.117 4.230 4.340 0.012 0.000 0.207 151 L C 2.021 178.780 176.870 -0.186 0.000 1.078 151 L CA 1.504 56.257 54.840 -0.146 0.000 0.749 151 L CB -0.237 41.693 42.059 -0.216 0.000 0.901 151 L HN -0.146 nan 8.230 nan 0.000 0.433 152 V N -0.330 119.475 119.914 -0.182 0.000 2.343 152 V HA -0.274 3.853 4.120 0.012 0.000 0.247 152 V C 2.477 178.515 176.094 -0.095 0.000 1.051 152 V CA 1.678 63.869 62.300 -0.182 0.000 1.036 152 V CB -0.834 30.895 31.823 -0.156 0.000 0.654 152 V HN 0.486 nan 8.190 nan 0.000 0.451 153 L N 0.805 122.022 121.223 -0.010 0.000 2.042 153 L HA -0.190 4.157 4.340 0.012 0.000 0.210 153 L C 2.515 179.470 176.870 0.142 0.000 1.076 153 L CA 2.764 57.663 54.840 0.098 0.000 0.749 153 L CB -1.169 40.995 42.059 0.174 0.000 0.893 153 L HN 0.353 nan 8.230 nan 0.000 0.432 154 A N 0.194 123.083 122.820 0.114 0.000 1.877 154 A HA -0.241 4.086 4.320 0.012 0.000 0.216 154 A C 2.007 179.658 177.584 0.111 0.000 1.186 154 A CA 1.763 53.890 52.037 0.150 0.000 0.620 154 A CB -0.714 18.380 19.000 0.157 0.000 0.822 154 A HN 0.618 nan 8.150 nan 0.000 0.443 155 N N 0.208 118.924 118.700 0.027 0.000 2.166 155 N HA -0.132 4.615 4.740 0.012 0.000 0.186 155 N C 1.965 177.488 175.510 0.022 0.000 1.019 155 N CA 1.379 54.439 53.050 0.016 0.000 0.856 155 N CB -0.326 38.116 38.487 -0.074 0.000 0.993 155 N HN 0.488 nan 8.380 nan 0.000 0.426 156 A N 1.444 124.247 122.820 -0.028 0.000 1.902 156 A HA -0.165 4.162 4.320 0.012 0.000 0.217 156 A C 2.147 179.835 177.584 0.174 0.000 1.181 156 A CA 1.145 53.112 52.037 -0.116 0.000 0.623 156 A CB -0.539 18.196 19.000 -0.442 0.000 0.818 156 A HN 0.328 nan 8.150 nan 0.000 0.443 157 Q N -1.749 118.250 119.800 0.333 0.000 2.135 157 Q HA -0.232 4.115 4.340 0.012 0.000 0.204 157 Q C 2.103 178.240 176.000 0.228 0.000 0.981 157 Q CA 1.783 57.799 55.803 0.355 0.000 0.856 157 Q CB -0.289 28.612 28.738 0.273 0.000 0.902 157 Q HN 0.674 nan 8.270 nan 0.000 0.425 158 M N 0.135 119.844 119.600 0.183 0.000 2.086 158 M HA -0.138 4.349 4.480 0.012 0.000 0.261 158 M C 1.948 178.344 176.300 0.161 0.000 1.067 158 M CA 1.316 56.723 55.300 0.179 0.000 1.116 158 M CB -0.302 32.421 32.600 0.204 0.000 1.348 158 M HN 0.003 nan 8.290 nan 0.000 0.407 159 V N -0.780 119.211 119.914 0.129 0.000 2.233 159 V HA -0.341 3.786 4.120 0.012 0.000 0.252 159 V C 2.357 178.508 176.094 0.095 0.000 1.063 159 V CA 2.182 64.533 62.300 0.085 0.000 1.032 159 V CB -1.248 30.585 31.823 0.017 0.000 0.645 159 V HN 0.430 nan 8.190 nan 0.000 0.446 160 V N 0.398 120.405 119.914 0.156 0.000 2.427 160 V HA -0.247 3.881 4.120 0.012 0.000 0.248 160 V C 2.645 178.798 176.094 0.099 0.000 1.051 160 V CA 2.345 64.738 62.300 0.155 0.000 1.048 160 V CB -0.795 31.181 31.823 0.255 0.000 0.666 160 V HN 0.699 nan 8.190 nan 0.000 0.456 161 R N 0.699 121.259 120.500 0.101 0.000 2.092 161 R HA -0.117 4.230 4.340 0.012 0.000 0.231 161 R C 1.837 178.155 176.300 0.030 0.000 1.119 161 R CA 1.452 57.591 56.100 0.065 0.000 0.970 161 R CB -0.264 30.081 30.300 0.076 0.000 0.864 161 R HN 0.213 nan 8.270 nan 0.000 0.440 162 K N -0.089 120.327 120.400 0.028 0.000 2.505 162 K HA 0.173 4.500 4.320 0.012 0.000 0.192 162 K C 0.794 177.381 176.600 -0.023 0.000 1.025 162 K CA 0.756 57.028 56.287 -0.026 0.000 1.086 162 K CB 0.528 33.001 32.500 -0.045 0.000 0.840 162 K HN 0.584 nan 8.250 nan 0.000 0.514 163 G N 0.325 109.127 108.800 0.005 0.000 2.176 163 G HA2 -0.214 3.753 3.960 0.012 0.000 0.232 163 G HA3 -0.214 3.753 3.960 0.012 0.000 0.232 163 G C 0.552 175.453 174.900 0.003 0.000 0.986 163 G CA -0.069 45.032 45.100 0.002 0.000 0.643 163 G HN 0.552 nan 8.290 nan 0.000 0.522 164 G N -0.614 108.189 108.800 0.006 0.000 2.621 164 G HA2 0.537 4.504 3.960 0.012 0.000 0.271 164 G HA3 0.537 4.504 3.960 0.012 0.000 0.271 164 G C -0.312 174.591 174.900 0.005 0.000 1.236 164 G CA 0.294 45.387 45.100 -0.011 0.000 0.958 164 G HN 0.467 nan 8.290 nan 0.000 0.512 165 E N -1.417 118.760 120.200 -0.039 0.000 2.222 165 E HA 0.519 4.876 4.350 0.012 0.000 0.267 165 E C -1.332 175.218 176.600 -0.083 0.000 0.884 165 E CA -0.601 55.780 56.400 -0.032 0.000 0.764 165 E CB 2.203 31.854 29.700 -0.082 0.000 1.169 165 E HN 0.176 nan 8.360 nan 0.000 0.413 166 V N 5.484 125.389 119.914 -0.015 0.000 2.588 166 V HA 0.436 4.563 4.120 0.012 0.000 0.304 166 V C -0.572 175.464 176.094 -0.097 0.000 1.042 166 V CA -0.687 61.516 62.300 -0.162 0.000 0.877 166 V CB 1.561 33.154 31.823 -0.385 0.000 0.996 166 V HN 0.626 nan 8.190 nan 0.000 0.425 167 L N 4.816 125.914 121.223 -0.207 0.000 2.381 167 L HA 0.680 5.027 4.340 0.012 0.000 0.274 167 L C 0.332 177.093 176.870 -0.183 0.000 0.988 167 L CA -0.267 54.494 54.840 -0.132 0.000 0.824 167 L CB 2.421 44.373 42.059 -0.179 0.000 1.263 167 L HN 0.840 nan 8.230 nan 0.000 0.410 168 T N -1.196 113.297 114.554 -0.103 0.000 2.922 168 T HA 0.494 4.852 4.350 0.012 0.000 0.281 168 T C 0.570 175.257 174.700 -0.022 0.000 1.005 168 T CA -0.738 61.301 62.100 -0.101 0.000 0.982 168 T CB 1.312 70.128 68.868 -0.087 0.000 1.158 168 T HN 0.638 nan 8.240 nan 0.000 0.566 169 R N -0.485 120.002 120.500 -0.022 0.000 3.627 169 R HA -0.124 4.223 4.340 0.012 0.000 0.281 169 R C -0.739 175.571 176.300 0.016 0.000 1.140 169 R CA 0.854 56.958 56.100 0.006 0.000 0.761 169 R CB -2.765 27.562 30.300 0.045 0.000 1.181 169 R HN 0.787 nan 8.270 nan 0.000 0.472 170 T N 0.281 114.820 114.554 -0.025 0.000 3.008 170 T HA 0.260 4.618 4.350 0.012 0.000 0.328 170 T C -0.339 174.337 174.700 -0.039 0.000 1.020 170 T CA -0.679 61.421 62.100 -0.000 0.000 1.043 170 T CB 1.477 70.314 68.868 -0.052 0.000 1.010 170 T HN 0.210 nan 8.240 nan 0.000 0.466 171 R N 2.525 123.023 120.500 -0.004 0.000 2.254 171 R HA 0.695 5.042 4.340 0.012 0.000 0.318 171 R C 0.043 176.357 176.300 0.022 0.000 1.031 171 R CA -0.479 55.598 56.100 -0.039 0.000 0.905 171 R CB 0.550 30.825 30.300 -0.041 0.000 1.050 171 R HN 0.686 nan 8.270 nan 0.000 0.456 172 A N 2.902 125.714 122.820 -0.014 0.000 2.401 172 A HA 0.196 4.524 4.320 0.012 0.000 0.259 172 A C 0.902 178.608 177.584 0.203 0.000 1.103 172 A CA -0.081 52.010 52.037 0.090 0.000 0.789 172 A CB 0.643 19.625 19.000 -0.030 0.000 1.035 172 A HN 0.957 nan 8.150 nan 0.000 0.491 173 T N -1.563 113.107 114.554 0.193 0.000 2.969 173 T HA 0.377 4.734 4.350 0.012 0.000 0.250 173 T C 0.526 175.269 174.700 0.071 0.000 1.021 173 T CA 0.653 62.835 62.100 0.136 0.000 1.003 173 T CB -0.353 68.564 68.868 0.081 0.000 1.040 173 T HN 1.619 nan 8.240 nan 0.000 0.492 174 S N -0.038 115.721 115.700 0.098 0.000 2.567 174 S HA 0.783 5.260 4.470 0.012 0.000 0.270 174 S C -1.714 172.945 174.600 0.097 0.000 1.152 174 S CA -0.628 57.564 58.200 -0.014 0.000 0.835 174 S CB 1.529 64.690 63.200 -0.064 0.000 1.115 174 S HN 1.009 nan 8.310 nan 0.000 0.459 175 A N 1.756 124.601 122.820 0.041 0.000 2.408 175 A HA 0.905 5.232 4.320 0.012 0.000 0.295 175 A C -0.470 177.282 177.584 0.281 0.000 1.040 175 A CA -0.937 51.205 52.037 0.175 0.000 0.707 175 A CB 1.232 20.280 19.000 0.079 0.000 1.235 175 A HN 1.221 nan 8.150 nan 0.000 0.418 176 R N 1.769 122.504 120.500 0.392 0.000 2.740 176 R HA 0.679 5.026 4.340 0.012 0.000 0.273 176 R C -1.292 175.097 176.300 0.148 0.000 0.998 176 R CA -0.927 55.332 56.100 0.265 0.000 0.900 176 R CB 1.625 31.989 30.300 0.107 0.000 1.223 176 R HN 0.606 nan 8.270 nan 0.000 0.466 177 R N 1.544 121.947 120.500 -0.162 0.000 2.221 177 R HA 0.236 4.583 4.340 0.012 0.000 0.327 177 R C -0.766 175.424 176.300 -0.184 0.000 1.033 177 R CA -0.338 55.511 56.100 -0.417 0.000 0.887 177 R CB 1.334 31.262 30.300 -0.620 0.000 1.057 177 R HN 0.630 nan 8.270 nan 0.000 0.455 178 E N 2.500 122.621 120.200 -0.133 0.000 2.246 178 E HA 0.167 4.525 4.350 0.012 0.000 0.266 178 E C -0.641 175.916 176.600 -0.073 0.000 0.880 178 E CA -0.918 55.438 56.400 -0.073 0.000 0.762 178 E CB 1.622 31.309 29.700 -0.021 0.000 1.180 178 E HN 0.462 nan 8.360 nan 0.000 0.416 179 N N 1.771 120.431 118.700 -0.066 0.000 2.725 179 N HA -0.231 4.516 4.740 0.012 0.000 0.249 179 N C 0.666 176.138 175.510 -0.064 0.000 1.103 179 N CA 1.479 54.499 53.050 -0.051 0.000 0.707 179 N CB -1.118 37.354 38.487 -0.026 0.000 1.043 179 N HN 1.076 nan 8.380 nan 0.000 0.553 180 G N -1.814 106.921 108.800 -0.108 0.000 2.176 180 G HA2 -0.293 3.674 3.960 0.012 0.000 0.253 180 G HA3 -0.293 3.674 3.960 0.012 0.000 0.253 180 G C -0.081 174.738 174.900 -0.136 0.000 0.979 180 G CA 0.558 45.587 45.100 -0.119 0.000 0.641 180 G HN 0.418 nan 8.290 nan 0.000 0.530 181 L N -1.416 119.726 121.223 -0.135 0.000 2.333 181 L HA 0.724 5.072 4.340 0.012 0.000 0.263 181 L C -0.003 176.788 176.870 -0.132 0.000 1.014 181 L CA -1.493 53.301 54.840 -0.077 0.000 0.820 181 L CB 1.339 43.414 42.059 0.026 0.000 1.352 181 L HN 0.139 nan 8.230 nan 0.000 0.421 182 W N 1.808 123.126 121.300 0.030 0.000 2.261 182 W HA 0.409 5.076 4.660 0.011 0.000 0.323 182 W C -0.475 176.083 176.519 0.066 0.000 1.243 182 W CA -0.315 57.054 57.345 0.041 0.000 1.210 182 W CB 0.751 30.236 29.460 0.041 0.000 1.149 182 W HN 0.025 nan 8.180 nan 0.000 0.562 183 I N 4.022 124.792 120.570 0.334 0.000 2.330 183 I HA 0.247 4.424 4.170 0.012 0.000 0.289 183 I C -0.350 175.929 176.117 0.271 0.000 1.001 183 I CA -1.590 59.858 61.300 0.247 0.000 1.193 183 I CB 0.801 38.891 38.000 0.149 0.000 1.345 183 I HN 0.001 nan 8.210 nan 0.000 0.461 184 V N 6.740 126.824 119.914 0.283 0.000 2.417 184 V HA 0.444 4.571 4.120 0.012 0.000 0.291 184 V C 0.063 176.327 176.094 0.283 0.000 1.024 184 V CA -0.765 61.701 62.300 0.276 0.000 0.861 184 V CB 1.754 33.740 31.823 0.272 0.000 0.985 184 V HN 0.631 nan 8.190 nan 0.000 0.436 185 E N 2.676 122.998 120.200 0.203 0.000 2.191 185 E HA 0.838 5.195 4.350 0.012 0.000 0.274 185 E C -0.436 176.281 176.600 0.196 0.000 0.948 185 E CA -0.513 55.972 56.400 0.140 0.000 0.802 185 E CB 2.305 32.050 29.700 0.076 0.000 1.137 185 E HN 0.861 nan 8.360 nan 0.000 0.397 186 A N 2.429 125.367 122.820 0.197 0.000 2.609 186 A HA 0.574 4.901 4.320 0.012 0.000 0.291 186 A C -1.540 176.200 177.584 0.261 0.000 1.096 186 A CA -0.872 51.312 52.037 0.245 0.000 0.684 186 A CB 1.606 20.819 19.000 0.356 0.000 1.282 186 A HN 0.684 nan 8.150 nan 0.000 0.412 187 E N 0.888 121.221 120.200 0.222 0.000 2.314 187 E HA 0.383 4.741 4.350 0.012 0.000 0.272 187 E C -1.526 175.202 176.600 0.214 0.000 0.884 187 E CA -0.817 55.709 56.400 0.209 0.000 0.753 187 E CB 1.982 31.736 29.700 0.090 0.000 1.213 187 E HN 0.526 nan 8.360 nan 0.000 0.432 188 D N 3.195 123.743 120.400 0.246 0.000 2.401 188 D HA 0.013 4.660 4.640 0.012 0.000 0.254 188 D C 1.266 177.622 176.300 0.094 0.000 1.192 188 D CA -0.124 53.991 54.000 0.192 0.000 0.885 188 D CB 0.813 41.729 40.800 0.193 0.000 1.147 188 D HN 0.665 nan 8.370 nan 0.000 0.478 189 I N 0.942 121.553 120.570 0.069 0.000 2.830 189 I HA -0.098 4.079 4.170 0.012 0.000 0.263 189 I C 0.645 176.785 176.117 0.037 0.000 1.230 189 I CA 0.612 61.936 61.300 0.041 0.000 1.480 189 I CB 0.123 38.135 38.000 0.019 0.000 1.095 189 I HN 0.114 nan 8.210 nan 0.000 0.455 190 D N 1.408 121.834 120.400 0.045 0.000 2.414 190 D HA -0.053 4.594 4.640 0.012 0.000 0.237 190 D C 2.283 178.600 176.300 0.028 0.000 0.975 190 D CA 2.031 56.052 54.000 0.036 0.000 0.917 190 D CB -0.076 40.748 40.800 0.041 0.000 1.061 190 D HN 0.488 nan 8.370 nan 0.000 0.480 191 T N -2.666 111.905 114.554 0.029 0.000 3.060 191 T HA 0.328 4.685 4.350 0.012 0.000 0.249 191 T C 1.689 176.386 174.700 -0.005 0.000 1.079 191 T CA 0.875 62.981 62.100 0.010 0.000 1.013 191 T CB 0.599 69.470 68.868 0.006 0.000 0.975 191 T HN 0.220 nan 8.240 nan 0.000 0.518 192 G N 1.895 110.697 108.800 0.004 0.000 2.189 192 G HA2 -0.348 3.619 3.960 0.012 0.000 0.267 192 G HA3 -0.348 3.619 3.960 0.012 0.000 0.267 192 G C 0.060 174.928 174.900 -0.053 0.000 0.975 192 G CA 0.462 45.555 45.100 -0.012 0.000 0.644 192 G HN 0.908 nan 8.290 nan 0.000 0.537 193 K N 0.961 121.311 120.400 -0.085 0.000 2.466 193 K HA 0.185 4.512 4.320 0.012 0.000 0.278 193 K C 0.416 176.822 176.600 -0.323 0.000 1.048 193 K CA 0.268 56.417 56.287 -0.230 0.000 1.088 193 K CB 0.292 32.610 32.500 -0.304 0.000 0.884 193 K HN 0.069 nan 8.250 nan 0.000 0.478 194 K N 3.803 123.998 120.400 -0.341 0.000 2.118 194 K HA 0.245 4.573 4.320 0.012 0.000 0.267 194 K C -0.811 175.492 176.600 -0.496 0.000 0.991 194 K CA -0.386 55.743 56.287 -0.265 0.000 0.916 194 K CB 0.945 33.352 32.500 -0.156 0.000 1.041 194 K HN 0.450 nan 8.250 nan 0.000 0.455 195 Y N -0.861 119.278 120.300 -0.269 0.000 2.536 195 Y HA 0.352 4.909 4.550 0.011 0.000 0.347 195 Y C 0.236 175.759 175.900 -0.629 0.000 1.000 195 Y CA -0.742 57.002 58.100 -0.594 0.000 1.051 195 Y CB 2.528 40.415 38.460 -0.955 0.000 1.259 195 Y HN 0.482 nan 8.280 nan 0.000 0.468 196 S N 2.364 117.695 115.700 -0.615 0.000 2.619 196 S HA 0.586 5.063 4.470 0.012 0.000 0.280 196 S C -1.825 172.503 174.600 -0.454 0.000 1.150 196 S CA -0.567 57.402 58.200 -0.385 0.000 0.978 196 S CB 0.612 63.715 63.200 -0.162 0.000 1.041 196 S HN 0.622 nan 8.310 nan 0.000 0.485 197 W N 2.268 123.618 121.300 0.084 0.000 2.799 197 W HA 0.480 5.145 4.660 0.008 0.000 0.349 197 W C -0.196 176.372 176.519 0.082 0.000 1.100 197 W CA -0.770 56.617 57.345 0.071 0.000 1.174 197 W CB 1.688 31.176 29.460 0.047 0.000 1.427 197 W HN 0.534 nan 8.180 nan 0.000 0.547 198 Q N 0.694 120.689 119.800 0.325 0.000 2.245 198 Q HA 0.688 5.035 4.340 0.012 0.000 0.256 198 Q C -0.608 175.537 176.000 0.242 0.000 0.942 198 Q CA -0.304 55.645 55.803 0.245 0.000 0.896 198 Q CB 2.111 30.950 28.738 0.168 0.000 1.272 198 Q HN 0.454 nan 8.270 nan 0.000 0.442 199 A N 1.588 124.559 122.820 0.251 0.000 2.539 199 A HA 0.431 4.758 4.320 0.012 0.000 0.296 199 A C -0.292 177.459 177.584 0.278 0.000 1.073 199 A CA -0.677 51.496 52.037 0.227 0.000 0.700 199 A CB 1.365 20.467 19.000 0.171 0.000 1.296 199 A HN 0.878 nan 8.150 nan 0.000 0.405 200 R N 0.398 121.045 120.500 0.245 0.000 2.236 200 R HA 0.213 4.560 4.340 0.012 0.000 0.208 200 R C 0.793 177.266 176.300 0.288 0.000 1.036 200 R CA 0.990 57.222 56.100 0.219 0.000 1.001 200 R CB 0.352 30.753 30.300 0.169 0.000 0.896 200 R HN 0.832 nan 8.270 nan 0.000 0.464 201 G N 0.288 109.314 108.800 0.376 0.000 2.720 201 G HA2 0.475 4.443 3.960 0.012 0.000 0.295 201 G HA3 0.475 4.443 3.960 0.012 0.000 0.295 201 G C -2.286 172.642 174.900 0.046 0.000 1.437 201 G CA -0.607 44.685 45.100 0.321 0.000 0.886 201 G HN -0.034 nan 8.290 nan 0.000 0.509 202 L N 1.204 122.302 121.223 -0.209 0.000 2.408 202 L HA 0.833 5.180 4.340 0.012 0.000 0.268 202 L C -1.032 175.638 176.870 -0.335 0.000 0.986 202 L CA -0.852 53.665 54.840 -0.538 0.000 0.820 202 L CB 2.340 43.559 42.059 -1.400 0.000 1.303 202 L HN 0.405 nan 8.230 nan 0.000 0.411 203 V N 4.188 123.924 119.914 -0.298 0.000 2.409 203 V HA 0.456 4.583 4.120 0.012 0.000 0.291 203 V C -0.488 175.435 176.094 -0.285 0.000 1.020 203 V CA -0.674 61.492 62.300 -0.224 0.000 0.848 203 V CB 1.647 33.370 31.823 -0.166 0.000 0.990 203 V HN 0.780 nan 8.190 nan 0.000 0.430 204 N N 4.280 122.830 118.700 -0.250 0.000 2.801 204 N HA 0.375 5.123 4.740 0.012 0.000 0.235 204 N C 0.066 175.444 175.510 -0.220 0.000 1.069 204 N CA -0.248 52.629 53.050 -0.288 0.000 0.946 204 N CB 1.273 39.605 38.487 -0.258 0.000 1.212 204 N HN 0.752 nan 8.380 nan 0.000 0.509 205 A N 2.447 125.125 122.820 -0.235 0.000 3.264 205 A HA 0.184 4.511 4.320 0.012 0.000 0.299 205 A C 1.033 178.522 177.584 -0.158 0.000 1.272 205 A CA -0.443 51.486 52.037 -0.180 0.000 1.030 205 A CB -0.781 18.121 19.000 -0.163 0.000 1.102 205 A HN 0.552 nan 8.150 nan 0.000 0.615 206 T N -3.502 110.970 114.554 -0.136 0.000 3.163 206 T HA 0.445 4.803 4.350 0.012 0.000 0.252 206 T C 1.330 176.122 174.700 0.152 0.000 1.056 206 T CA 0.830 62.907 62.100 -0.039 0.000 0.947 206 T CB -0.263 68.561 68.868 -0.074 0.000 1.016 206 T HN 1.716 nan 8.240 nan 0.000 0.554 207 G N 2.621 111.445 108.800 0.040 0.000 2.596 207 G HA2 -0.272 3.695 3.960 0.012 0.000 0.304 207 G HA3 -0.272 3.695 3.960 0.012 0.000 0.304 207 G C -1.590 173.319 174.900 0.015 0.000 1.189 207 G CA 0.083 45.211 45.100 0.047 0.000 0.986 207 G HN 0.401 nan 8.290 nan 0.000 0.548 208 P HA -0.007 nan 4.420 nan 0.000 0.221 208 P C 1.206 178.333 177.300 -0.288 0.000 1.145 208 P CA 1.833 64.749 63.100 -0.307 0.000 0.795 208 P CB -0.055 31.204 31.700 -0.734 0.000 0.775 209 W N -1.318 119.989 121.300 0.011 0.000 3.353 209 W HA 0.182 4.850 4.660 0.012 0.000 0.304 209 W C 1.713 178.283 176.519 0.084 0.000 1.273 209 W CA -0.118 57.259 57.345 0.054 0.000 1.773 209 W CB -0.375 29.110 29.460 0.041 0.000 1.095 209 W HN -0.153 nan 8.180 nan 0.000 0.676 210 V N 1.481 121.503 119.914 0.181 0.000 2.343 210 V HA -0.300 3.828 4.120 0.012 0.000 0.247 210 V C 2.377 178.675 176.094 0.340 0.000 1.051 210 V CA 2.356 64.730 62.300 0.124 0.000 1.036 210 V CB -0.165 31.537 31.823 -0.202 0.000 0.654 210 V HN 0.069 nan 8.190 nan 0.000 0.451 211 K N -0.833 119.755 120.400 0.312 0.000 2.062 211 K HA -0.189 4.138 4.320 0.012 0.000 0.205 211 K C 2.347 179.156 176.600 0.349 0.000 1.051 211 K CA 1.467 57.977 56.287 0.373 0.000 0.941 211 K CB -0.370 32.280 32.500 0.249 0.000 0.719 211 K HN 0.535 nan 8.250 nan 0.000 0.440 212 Q N 0.171 120.144 119.800 0.290 0.000 2.112 212 Q HA -0.228 4.119 4.340 0.012 0.000 0.206 212 Q C 1.862 178.039 176.000 0.295 0.000 0.987 212 Q CA 1.697 57.669 55.803 0.281 0.000 0.858 212 Q CB -0.246 28.682 28.738 0.318 0.000 0.905 212 Q HN 0.386 nan 8.270 nan 0.000 0.420 213 F N -0.005 120.062 119.950 0.195 0.000 2.186 213 F HA -0.150 4.384 4.527 0.011 0.000 0.299 213 F C 1.772 177.609 175.800 0.063 0.000 1.090 213 F CA 0.985 59.032 58.000 0.080 0.000 1.307 213 F CB -0.433 38.556 39.000 -0.018 0.000 1.019 213 F HN 0.030 nan 8.300 nan 0.000 0.489 214 F N 0.825 120.848 119.950 0.122 0.000 2.095 214 F HA -0.270 4.265 4.527 0.013 0.000 0.298 214 F C 2.394 178.202 175.800 0.014 0.000 1.104 214 F CA 2.000 60.039 58.000 0.066 0.000 1.232 214 F CB -0.652 38.437 39.000 0.149 0.000 0.987 214 F HN -0.054 nan 8.300 nan 0.000 0.475 215 D N -0.424 120.130 120.400 0.257 0.000 2.123 215 D HA -0.114 4.534 4.640 0.012 0.000 0.200 215 D C 1.668 178.076 176.300 0.181 0.000 0.976 215 D CA 1.428 55.548 54.000 0.201 0.000 0.831 215 D CB -0.291 40.609 40.800 0.166 0.000 0.974 215 D HN 0.259 nan 8.370 nan 0.000 0.469 216 D N -1.107 119.331 120.400 0.063 0.000 2.380 216 D HA 0.094 4.741 4.640 0.012 0.000 0.212 216 D C 1.953 178.122 176.300 -0.219 0.000 1.021 216 D CA 0.573 54.591 54.000 0.030 0.000 0.884 216 D CB 0.067 40.902 40.800 0.058 0.000 1.001 216 D HN 0.205 nan 8.370 nan 0.000 0.506 217 G N -0.236 108.240 108.800 -0.539 0.000 2.545 217 G HA2 0.023 3.990 3.960 0.012 0.000 0.212 217 G HA3 0.023 3.990 3.960 0.012 0.000 0.212 217 G C 1.376 175.793 174.900 -0.805 0.000 1.144 217 G CA 0.083 44.597 45.100 -0.976 0.000 0.813 217 G HN 0.109 nan 8.290 nan 0.000 0.531 218 M N -0.620 118.613 119.600 -0.613 0.000 2.279 218 M HA 0.235 4.722 4.480 0.012 0.000 0.299 218 M C 0.107 176.339 176.300 -0.115 0.000 0.970 218 M CA -0.243 54.863 55.300 -0.322 0.000 1.065 218 M CB 0.711 33.184 32.600 -0.210 0.000 1.669 218 M HN 0.140 nan 8.290 nan 0.000 0.582 219 H N 1.072 120.135 119.070 -0.012 0.000 2.655 219 H HA -0.116 4.447 4.556 0.013 0.000 0.313 219 H C -0.827 174.564 175.328 0.104 0.000 1.141 219 H CA 0.740 56.816 56.048 0.045 0.000 1.138 219 H CB -2.286 27.493 29.762 0.029 0.000 1.446 219 H HN 0.353 nan 8.280 nan 0.000 0.415 220 L N 0.845 122.239 121.223 0.284 0.000 2.341 220 L HA 0.469 4.817 4.340 0.012 0.000 0.267 220 L C -1.816 175.260 176.870 0.343 0.000 1.009 220 L CA -1.953 53.083 54.840 0.327 0.000 0.819 220 L CB 2.300 44.610 42.059 0.417 0.000 1.323 220 L HN -0.112 nan 8.230 nan 0.000 0.425 221 P HA 0.048 nan 4.420 nan 0.000 0.276 221 P C -0.486 176.667 177.300 -0.246 0.000 1.243 221 P CA -0.176 62.926 63.100 0.004 0.000 0.768 221 P CB 1.422 33.095 31.700 -0.045 0.000 0.856 222 S N 4.415 119.841 115.700 -0.457 0.000 2.533 222 S HA 0.126 4.603 4.470 0.012 0.000 0.282 222 S C -0.797 173.435 174.600 -0.614 0.000 1.304 222 S CA -1.135 56.493 58.200 -0.954 0.000 1.063 222 S CB -0.130 62.796 63.200 -0.457 0.000 0.881 222 S HN 0.353 nan 8.310 nan 0.000 0.493 223 P HA 0.026 nan 4.420 nan 0.000 0.221 223 P C -0.593 176.061 177.300 -1.078 0.000 1.150 223 P CA 1.131 63.766 63.100 -0.776 0.000 0.800 223 P CB 0.045 31.297 31.700 -0.747 0.000 0.787 224 Y N -2.429 117.512 120.300 -0.599 0.000 2.638 224 Y HA 0.582 5.139 4.550 0.012 0.000 0.339 224 Y C 1.716 177.480 175.900 -0.225 0.000 1.084 224 Y CA -0.707 57.081 58.100 -0.519 0.000 1.068 224 Y CB 0.648 38.580 38.460 -0.880 0.000 1.294 224 Y HN -0.340 nan 8.280 nan 0.000 0.480 225 G N -0.035 108.805 108.800 0.066 0.000 2.796 225 G HA2 0.152 4.120 3.960 0.012 0.000 0.210 225 G HA3 0.152 4.120 3.960 0.012 0.000 0.210 225 G C 0.191 175.162 174.900 0.118 0.000 1.146 225 G CA -0.029 45.114 45.100 0.071 0.000 0.779 225 G HN 0.682 nan 8.290 nan 0.000 0.535 226 I N 0.802 121.475 120.570 0.172 0.000 8.444 226 I HA -0.178 3.999 4.170 0.012 0.000 0.126 226 I C -0.866 175.288 176.117 0.062 0.000 1.836 226 I CA -0.023 61.363 61.300 0.142 0.000 2.074 226 I CB 0.198 38.298 38.000 0.165 0.000 3.795 226 I HN 0.117 nan 8.210 nan 0.000 0.181 227 R N 8.369 128.891 120.500 0.038 0.000 2.207 227 R HA 0.487 4.834 4.340 0.012 0.000 0.334 227 R C -0.616 175.685 176.300 0.001 0.000 1.013 227 R CA -0.721 55.385 56.100 0.010 0.000 0.858 227 R CB 0.892 31.187 30.300 -0.007 0.000 1.094 227 R HN 0.479 nan 8.270 nan 0.000 0.457 228 L N 5.203 126.430 121.223 0.007 0.000 2.268 228 L HA 0.343 4.690 4.340 0.012 0.000 0.289 228 L C -0.018 176.860 176.870 0.014 0.000 1.064 228 L CA -0.374 54.466 54.840 -0.001 0.000 0.824 228 L CB 0.595 42.682 42.059 0.047 0.000 1.202 228 L HN 0.276 nan 8.230 nan 0.000 0.433 229 I N 4.318 124.868 120.570 -0.033 0.000 2.390 229 I HA 0.222 4.400 4.170 0.012 0.000 0.283 229 I C 0.294 176.362 176.117 -0.082 0.000 1.016 229 I CA -0.574 60.704 61.300 -0.037 0.000 1.151 229 I CB 1.447 39.420 38.000 -0.044 0.000 1.293 229 I HN 0.571 nan 8.210 nan 0.000 0.458 230 K N 4.571 124.917 120.400 -0.091 0.000 2.326 230 K HA 0.512 4.840 4.320 0.012 0.000 0.275 230 K C 0.060 176.575 176.600 -0.142 0.000 1.018 230 K CA -0.095 56.088 56.287 -0.174 0.000 0.962 230 K CB 0.915 33.318 32.500 -0.162 0.000 0.953 230 K HN 0.836 nan 8.250 nan 0.000 0.475 231 G N 1.505 110.213 108.800 -0.152 0.000 2.638 231 G HA2 0.479 4.446 3.960 0.012 0.000 0.302 231 G HA3 0.479 4.446 3.960 0.012 0.000 0.302 231 G C -1.428 173.347 174.900 -0.208 0.000 1.365 231 G CA -0.621 44.374 45.100 -0.174 0.000 0.987 231 G HN 0.562 nan 8.290 nan 0.000 0.495 232 S N -0.329 115.186 115.700 -0.308 0.000 2.634 232 S HA 0.754 5.231 4.470 0.012 0.000 0.296 232 S C -1.155 173.087 174.600 -0.597 0.000 1.104 232 S CA -0.615 57.371 58.200 -0.356 0.000 0.920 232 S CB 1.657 64.687 63.200 -0.283 0.000 1.111 232 S HN 0.690 nan 8.310 nan 0.000 0.493 233 H N 0.230 118.875 119.070 -0.708 0.000 2.821 233 H HA 0.680 5.244 4.556 0.012 0.000 0.373 233 H C -0.353 174.600 175.328 -0.626 0.000 1.165 233 H CA -0.757 54.843 56.048 -0.746 0.000 1.154 233 H CB 1.158 30.135 29.762 -1.308 0.000 1.765 233 H HN 0.602 nan 8.280 nan 0.000 0.549 234 I N -0.866 119.541 120.570 -0.272 0.000 2.797 234 I HA 0.792 4.969 4.170 0.012 0.000 0.307 234 I C -1.114 174.924 176.117 -0.132 0.000 1.033 234 I CA -1.210 59.959 61.300 -0.219 0.000 1.071 234 I CB 2.046 39.953 38.000 -0.154 0.000 1.255 234 I HN 0.206 nan 8.210 nan 0.000 0.445 235 V N 4.350 124.232 119.914 -0.054 0.000 2.656 235 V HA 0.663 4.790 4.120 0.012 0.000 0.307 235 V C -0.111 176.024 176.094 0.069 0.000 1.051 235 V CA -0.541 61.796 62.300 0.061 0.000 0.893 235 V CB 1.868 33.812 31.823 0.201 0.000 0.999 235 V HN 0.735 nan 8.190 nan 0.000 0.426 236 V N 2.551 122.525 119.914 0.099 0.000 3.040 236 V HA 0.769 4.896 4.120 0.012 0.000 0.312 236 V C -2.904 173.325 176.094 0.225 0.000 1.115 236 V CA -3.087 59.265 62.300 0.086 0.000 0.998 236 V CB 2.013 33.793 31.823 -0.071 0.000 1.042 236 V HN 0.642 nan 8.190 nan 0.000 0.433 237 P HA 0.074 nan 4.420 nan 0.000 0.265 237 P C -0.194 177.116 177.300 0.017 0.000 1.187 237 P CA 0.000 63.174 63.100 0.124 0.000 0.766 237 P CB 0.273 31.994 31.700 0.036 0.000 0.820 238 R N 2.647 123.121 120.500 -0.042 0.000 2.494 238 R HA -0.052 4.295 4.340 0.012 0.000 0.291 238 R C 1.162 177.374 176.300 -0.147 0.000 0.953 238 R CA 0.151 56.195 56.100 -0.092 0.000 1.098 238 R CB 0.147 30.384 30.300 -0.104 0.000 0.911 238 R HN 0.391 nan 8.270 nan 0.000 0.407 239 V N 1.506 121.260 119.914 -0.265 0.000 3.041 239 V HA 0.033 4.161 4.120 0.012 0.000 0.260 239 V C 0.154 176.178 176.094 -0.117 0.000 1.105 239 V CA 1.142 63.302 62.300 -0.233 0.000 1.125 239 V CB -1.082 30.550 31.823 -0.318 0.000 0.730 239 V HN 0.995 nan 8.190 nan 0.000 0.479 240 H N -2.686 116.408 119.070 0.041 0.000 2.932 240 H HA 0.554 5.117 4.556 0.012 0.000 0.307 240 H C 0.303 175.675 175.328 0.072 0.000 1.391 240 H CA -0.128 55.968 56.048 0.079 0.000 1.130 240 H CB 0.586 30.430 29.762 0.137 0.000 1.836 240 H HN -0.026 nan 8.280 nan 0.000 0.522 241 T N -2.209 112.525 114.554 0.301 0.000 3.163 241 T HA 0.182 4.540 4.350 0.012 0.000 0.252 241 T C 0.056 174.904 174.700 0.246 0.000 1.056 241 T CA -0.386 61.833 62.100 0.198 0.000 0.947 241 T CB -0.393 68.538 68.868 0.106 0.000 1.016 241 T HN 0.564 nan 8.240 nan 0.000 0.554 242 Q N 0.966 121.031 119.800 0.441 0.000 2.340 242 Q HA 0.321 4.669 4.340 0.012 0.000 0.249 242 Q C 0.827 176.975 176.000 0.245 0.000 0.957 242 Q CA -0.697 55.258 55.803 0.254 0.000 0.882 242 Q CB 1.011 29.798 28.738 0.082 0.000 1.235 242 Q HN 0.050 nan 8.270 nan 0.000 0.439 243 K N 1.268 121.741 120.400 0.122 0.000 2.296 243 K HA -0.021 4.306 4.320 0.012 0.000 0.200 243 K C 0.095 176.724 176.600 0.048 0.000 1.048 243 K CA 0.661 56.994 56.287 0.076 0.000 0.966 243 K CB 0.239 32.760 32.500 0.034 0.000 0.754 243 K HN 0.583 nan 8.250 nan 0.000 0.466 244 Q N 0.286 120.104 119.800 0.029 0.000 2.373 244 Q HA 0.270 4.617 4.340 0.012 0.000 0.255 244 Q C -0.285 175.677 176.000 -0.064 0.000 0.980 244 Q CA -0.147 55.591 55.803 -0.107 0.000 0.882 244 Q CB 0.970 29.582 28.738 -0.210 0.000 1.249 244 Q HN 0.163 nan 8.270 nan 0.000 0.438 245 A N 1.790 124.421 122.820 -0.315 0.000 2.286 245 A HA 0.549 4.877 4.320 0.012 0.000 0.286 245 A C -1.238 176.302 177.584 -0.072 0.000 1.097 245 A CA -0.252 51.680 52.037 -0.175 0.000 0.821 245 A CB 0.419 19.038 19.000 -0.635 0.000 1.076 245 A HN 0.638 nan 8.150 nan 0.000 0.490 246 Y N -0.468 119.982 120.300 0.250 0.000 2.429 246 Y HA 0.559 5.117 4.550 0.012 0.000 0.342 246 Y C 0.022 176.157 175.900 0.392 0.000 1.004 246 Y CA -0.413 57.875 58.100 0.314 0.000 1.075 246 Y CB 1.931 40.625 38.460 0.389 0.000 1.214 246 Y HN 0.613 nan 8.280 nan 0.000 0.455 247 I N 4.803 125.652 120.570 0.465 0.000 2.355 247 I HA 0.440 4.617 4.170 0.012 0.000 0.288 247 I C -1.665 174.509 176.117 0.096 0.000 0.999 247 I CA -0.561 60.909 61.300 0.284 0.000 1.163 247 I CB 0.444 38.647 38.000 0.338 0.000 1.316 247 I HN 0.484 nan 8.210 nan 0.000 0.454 248 L N 7.495 128.675 121.223 -0.071 0.000 2.272 248 L HA 0.435 4.783 4.340 0.012 0.000 0.289 248 L C -0.258 176.519 176.870 -0.155 0.000 1.032 248 L CA -0.657 54.031 54.840 -0.253 0.000 0.810 248 L CB 1.439 43.241 42.059 -0.428 0.000 1.205 248 L HN 0.565 nan 8.230 nan 0.000 0.422 249 Q N 2.790 122.558 119.800 -0.054 0.000 2.307 249 Q HA 0.169 4.516 4.340 0.012 0.000 0.259 249 Q C -0.458 175.550 176.000 0.014 0.000 0.998 249 Q CA -0.322 55.465 55.803 -0.027 0.000 0.923 249 Q CB 1.040 29.766 28.738 -0.019 0.000 1.196 249 Q HN 0.409 nan 8.270 nan 0.000 0.416 250 N N 1.299 119.979 118.700 -0.033 0.000 2.458 250 N HA 0.035 4.782 4.740 0.012 0.000 0.271 250 N C 0.645 176.135 175.510 -0.033 0.000 1.210 250 N CA -0.306 52.724 53.050 -0.033 0.000 0.978 250 N CB 0.981 39.416 38.487 -0.087 0.000 1.206 250 N HN 0.419 nan 8.380 nan 0.000 0.536 251 E N -0.265 119.924 120.200 -0.019 0.000 2.274 251 E HA -0.128 4.229 4.350 0.012 0.000 0.194 251 E C 0.185 176.788 176.600 0.004 0.000 0.996 251 E CA 0.738 57.138 56.400 0.001 0.000 0.840 251 E CB -0.062 29.657 29.700 0.033 0.000 0.772 251 E HN 0.635 nan 8.360 nan 0.000 0.491 252 D N 0.129 120.546 120.400 0.028 0.000 2.336 252 D HA -0.079 4.568 4.640 0.012 0.000 0.229 252 D C 0.478 176.790 176.300 0.021 0.000 1.061 252 D CA 0.111 54.138 54.000 0.046 0.000 0.875 252 D CB 0.227 41.094 40.800 0.112 0.000 0.904 252 D HN -0.186 nan 8.370 nan 0.000 0.525 253 K N -0.849 119.544 120.400 -0.013 0.000 3.553 253 K HA -0.180 4.147 4.320 0.012 0.000 0.303 253 K C 0.177 176.762 176.600 -0.024 0.000 1.327 253 K CA 0.533 56.797 56.287 -0.039 0.000 0.983 253 K CB -1.753 30.718 32.500 -0.048 0.000 1.275 253 K HN 0.424 nan 8.250 nan 0.000 0.453 254 R N 0.579 121.087 120.500 0.012 0.000 2.637 254 R HA 0.462 4.809 4.340 0.012 0.000 0.269 254 R C 0.854 177.127 176.300 -0.045 0.000 1.089 254 R CA -0.316 55.792 56.100 0.014 0.000 1.177 254 R CB 0.300 30.652 30.300 0.088 0.000 1.091 254 R HN 0.198 nan 8.270 nan 0.000 0.540 255 I N -2.290 118.216 120.570 -0.108 0.000 2.474 255 I HA 0.493 4.671 4.170 0.012 0.000 0.294 255 I C -0.678 175.247 176.117 -0.320 0.000 1.005 255 I CA -0.865 60.300 61.300 -0.224 0.000 1.113 255 I CB 2.038 39.851 38.000 -0.312 0.000 1.289 255 I HN 0.073 nan 8.210 nan 0.000 0.436 256 V N 5.628 125.360 119.914 -0.302 0.000 2.604 256 V HA 0.508 4.635 4.120 0.012 0.000 0.305 256 V C -0.473 175.493 176.094 -0.214 0.000 1.043 256 V CA -0.396 61.769 62.300 -0.225 0.000 0.888 256 V CB 1.696 33.477 31.823 -0.070 0.000 0.995 256 V HN 0.594 nan 8.190 nan 0.000 0.429 257 F N 2.690 122.713 119.950 0.121 0.000 2.399 257 F HA 0.665 5.200 4.527 0.012 0.000 0.328 257 F C 0.144 176.055 175.800 0.186 0.000 1.084 257 F CA -0.800 57.317 58.000 0.194 0.000 1.053 257 F CB 1.809 40.943 39.000 0.224 0.000 1.209 257 F HN 0.135 nan 8.300 nan 0.000 0.502 258 V N 4.381 124.567 119.914 0.454 0.000 2.380 258 V HA 0.389 4.516 4.120 0.012 0.000 0.286 258 V C -0.407 175.872 176.094 0.308 0.000 1.015 258 V CA -0.543 61.942 62.300 0.309 0.000 0.834 258 V CB 1.183 33.171 31.823 0.275 0.000 1.009 258 V HN 0.526 nan 8.190 nan 0.000 0.428 259 I N 6.921 127.628 120.570 0.228 0.000 2.406 259 I HA 0.451 4.629 4.170 0.012 0.000 0.290 259 I C -2.444 173.768 176.117 0.158 0.000 0.999 259 I CA -2.220 59.189 61.300 0.182 0.000 1.124 259 I CB 2.781 40.909 38.000 0.214 0.000 1.289 259 I HN 0.367 nan 8.210 nan 0.000 0.441 260 P HA -0.002 nan 4.420 nan 0.000 0.271 260 P C -1.330 176.077 177.300 0.179 0.000 1.216 260 P CA 0.035 63.206 63.100 0.118 0.000 0.776 260 P CB 0.376 32.121 31.700 0.074 0.000 0.881 261 W N 5.659 126.967 121.300 0.012 0.000 2.830 261 W HA 0.373 5.040 4.660 0.012 0.000 0.335 261 W C -0.306 176.285 176.519 0.119 0.000 1.043 261 W CA -0.905 56.458 57.345 0.031 0.000 1.239 261 W CB 0.628 30.203 29.460 0.192 0.000 1.378 261 W HN 0.346 nan 8.180 nan 0.000 0.456 262 M N 6.364 125.879 119.600 -0.142 0.000 2.393 262 M HA -0.360 4.127 4.480 0.012 0.000 0.201 262 M C 0.423 176.697 176.300 -0.044 0.000 0.403 262 M CA 1.700 56.909 55.300 -0.152 0.000 0.471 262 M CB -1.178 31.277 32.600 -0.242 0.000 1.669 262 M HN 0.622 nan 8.290 nan 0.000 0.864 263 D N -1.573 118.792 120.400 -0.058 0.000 2.808 263 D HA -0.219 4.428 4.640 0.012 0.000 0.195 263 D C 0.823 177.053 176.300 -0.118 0.000 1.057 263 D CA 2.250 56.207 54.000 -0.072 0.000 1.026 263 D CB -0.681 40.073 40.800 -0.077 0.000 1.115 263 D HN 0.824 nan 8.370 nan 0.000 0.421 264 E N -1.541 118.523 120.200 -0.225 0.000 2.536 264 E HA 0.180 4.538 4.350 0.012 0.000 0.220 264 E C 0.213 176.373 176.600 -0.733 0.000 0.876 264 E CA 0.065 56.144 56.400 -0.535 0.000 1.190 264 E CB 0.837 30.057 29.700 -0.800 0.000 1.191 264 E HN 0.089 nan 8.360 nan 0.000 0.557 265 F N 0.200 120.182 119.950 0.053 0.000 2.654 265 F HA 0.496 5.030 4.527 0.012 0.000 0.334 265 F C -0.004 175.873 175.800 0.127 0.000 1.078 265 F CA -1.091 56.975 58.000 0.110 0.000 0.986 265 F CB 1.794 40.956 39.000 0.270 0.000 1.362 265 F HN -0.384 nan 8.300 nan 0.000 0.498 266 S N 0.928 116.817 115.700 0.315 0.000 2.538 266 S HA 0.651 5.129 4.470 0.012 0.000 0.288 266 S C -0.861 173.841 174.600 0.170 0.000 1.108 266 S CA -0.548 57.755 58.200 0.171 0.000 0.971 266 S CB 1.396 64.572 63.200 -0.040 0.000 1.041 266 S HN 0.356 nan 8.310 nan 0.000 0.483 267 I N 3.207 123.863 120.570 0.143 0.000 2.353 267 I HA 0.428 4.605 4.170 0.012 0.000 0.293 267 I C -0.703 175.461 176.117 0.080 0.000 0.992 267 I CA -0.416 60.911 61.300 0.045 0.000 1.268 267 I CB 0.914 38.876 38.000 -0.062 0.000 1.387 267 I HN 0.457 nan 8.210 nan 0.000 0.478 268 I N 5.315 125.905 120.570 0.032 0.000 2.406 268 I HA 0.740 4.917 4.170 0.012 0.000 0.290 268 I C 0.263 176.394 176.117 0.024 0.000 0.999 268 I CA -0.189 61.143 61.300 0.053 0.000 1.124 268 I CB 1.838 39.821 38.000 -0.028 0.000 1.289 268 I HN 0.720 nan 8.210 nan 0.000 0.441 269 G N 3.395 112.236 108.800 0.069 0.000 2.451 269 G HA2 0.576 4.544 3.960 0.012 0.000 0.292 269 G HA3 0.576 4.544 3.960 0.012 0.000 0.292 269 G C -1.133 173.749 174.900 -0.030 0.000 1.427 269 G CA -0.313 44.670 45.100 -0.195 0.000 0.792 269 G HN 0.437 nan 8.290 nan 0.000 0.498 270 T N -0.845 113.623 114.554 -0.144 0.000 2.555 270 T HA 0.873 5.230 4.350 0.012 0.000 0.234 270 T C 0.194 174.788 174.700 -0.176 0.000 0.837 270 T CA 0.225 62.096 62.100 -0.383 0.000 1.163 270 T CB 1.087 69.596 68.868 -0.598 0.000 1.556 270 T HN 1.303 nan 8.240 nan 0.000 0.520 271 T N -0.875 113.539 114.554 -0.234 0.000 2.838 271 T HA 0.684 5.041 4.350 0.012 0.000 0.292 271 T C -1.950 172.625 174.700 -0.210 0.000 1.113 271 T CA -0.775 61.164 62.100 -0.268 0.000 1.008 271 T CB 1.972 70.647 68.868 -0.322 0.000 1.259 271 T HN 0.361 nan 8.240 nan 0.000 0.520 272 D N 0.985 121.249 120.400 -0.227 0.000 2.336 272 D HA 0.478 5.125 4.640 0.012 0.000 0.248 272 D C -1.320 174.894 176.300 -0.144 0.000 1.326 272 D CA -0.142 53.772 54.000 -0.143 0.000 0.973 272 D CB 1.905 42.640 40.800 -0.108 0.000 1.255 272 D HN 0.444 nan 8.370 nan 0.000 0.558 273 V N 2.348 122.196 119.914 -0.110 0.000 2.409 273 V HA 0.186 4.314 4.120 0.012 0.000 0.290 273 V C 0.277 176.360 176.094 -0.018 0.000 1.017 273 V CA -0.912 61.340 62.300 -0.079 0.000 0.841 273 V CB 1.998 33.773 31.823 -0.079 0.000 1.003 273 V HN 0.343 nan 8.190 nan 0.000 0.426 274 E N 3.378 123.567 120.200 -0.018 0.000 2.465 274 E HA 0.141 4.498 4.350 0.012 0.000 0.260 274 E C -1.359 175.275 176.600 0.057 0.000 0.980 274 E CA 0.321 56.727 56.400 0.009 0.000 0.927 274 E CB 0.471 30.162 29.700 -0.016 0.000 0.934 274 E HN 0.588 nan 8.360 nan 0.000 0.459 275 Y N 3.882 124.139 120.300 -0.073 0.000 2.425 275 Y HA 0.426 4.983 4.550 0.012 0.000 0.344 275 Y C -1.218 174.641 175.900 -0.069 0.000 0.969 275 Y CA -0.926 57.129 58.100 -0.075 0.000 1.052 275 Y CB 1.182 39.589 38.460 -0.088 0.000 1.215 275 Y HN 0.343 nan 8.280 nan 0.000 0.451 276 K N 4.235 124.301 120.400 -0.556 0.000 2.422 276 K HA 0.829 5.156 4.320 0.012 0.000 0.251 276 K C -0.340 175.908 176.600 -0.586 0.000 0.933 276 K CA -0.327 55.733 56.287 -0.378 0.000 0.798 276 K CB 1.888 34.255 32.500 -0.222 0.000 1.238 276 K HN 1.011 nan 8.250 nan 0.000 0.428 277 G N 1.411 110.043 108.800 -0.281 0.000 2.342 277 G HA2 -0.166 3.802 3.960 0.012 0.000 0.220 277 G HA3 -0.166 3.802 3.960 0.012 0.000 0.220 277 G C -1.717 173.194 174.900 0.019 0.000 1.243 277 G CA -0.668 44.326 45.100 -0.177 0.000 1.083 277 G HN 0.584 nan 8.290 nan 0.000 0.500 278 D N 1.136 121.591 120.400 0.091 0.000 2.325 278 D HA 0.487 5.135 4.640 0.012 0.000 0.251 278 D C -0.874 175.549 176.300 0.206 0.000 1.196 278 D CA -1.801 52.289 54.000 0.150 0.000 0.866 278 D CB 1.484 42.374 40.800 0.151 0.000 1.101 278 D HN -0.000 nan 8.370 nan 0.000 0.476 279 P HA -0.108 nan 4.420 nan 0.000 0.221 279 P C 0.918 178.216 177.300 -0.005 0.000 1.145 279 P CA 0.941 63.926 63.100 -0.191 0.000 0.795 279 P CB 0.352 31.584 31.700 -0.781 0.000 0.775 280 K N -0.489 120.033 120.400 0.203 0.000 2.432 280 K HA 0.116 4.444 4.320 0.012 0.000 0.196 280 K C 1.673 178.344 176.600 0.118 0.000 1.038 280 K CA 0.633 57.044 56.287 0.207 0.000 0.986 280 K CB -0.609 32.048 32.500 0.261 0.000 0.782 280 K HN -0.026 nan 8.250 nan 0.000 0.485 281 A N -0.030 122.867 122.820 0.128 0.000 2.275 281 A HA 0.115 4.442 4.320 0.012 0.000 0.212 281 A C 0.299 177.944 177.584 0.103 0.000 1.201 281 A CA -0.239 51.870 52.037 0.119 0.000 0.843 281 A CB 0.090 19.176 19.000 0.144 0.000 0.873 281 A HN 0.094 nan 8.150 nan 0.000 0.492 282 V N 0.792 120.718 119.914 0.020 0.000 2.655 282 V HA 0.341 4.469 4.120 0.012 0.000 0.300 282 V C -0.148 175.905 176.094 -0.068 0.000 1.044 282 V CA 0.470 62.708 62.300 -0.103 0.000 1.095 282 V CB 0.557 32.116 31.823 -0.440 0.000 0.952 282 V HN 0.494 nan 8.190 nan 0.000 0.485 283 K N 5.048 125.422 120.400 -0.043 0.000 2.568 283 K HA 0.443 4.771 4.320 0.012 0.000 0.273 283 K C -0.900 175.653 176.600 -0.078 0.000 0.951 283 K CA -0.849 55.397 56.287 -0.069 0.000 0.854 283 K CB 2.303 34.780 32.500 -0.038 0.000 1.424 283 K HN 0.719 nan 8.250 nan 0.000 0.427 284 I N 2.347 122.845 120.570 -0.120 0.000 2.754 284 I HA -0.032 4.146 4.170 0.012 0.000 0.285 284 I C 0.133 176.202 176.117 -0.080 0.000 1.166 284 I CA 0.577 61.803 61.300 -0.124 0.000 1.417 284 I CB 0.436 38.334 38.000 -0.170 0.000 1.382 284 I HN 0.594 nan 8.210 nan 0.000 0.588 285 E N 4.281 124.438 120.200 -0.070 0.000 2.299 285 E HA 0.218 4.576 4.350 0.012 0.000 0.260 285 E C 0.182 176.755 176.600 -0.046 0.000 0.944 285 E CA -0.670 55.701 56.400 -0.047 0.000 0.815 285 E CB 1.223 30.902 29.700 -0.035 0.000 1.252 285 E HN 0.580 nan 8.360 nan 0.000 0.418 286 E N 0.986 121.168 120.200 -0.031 0.000 2.070 286 E HA -0.241 4.116 4.350 0.012 0.000 0.197 286 E C 1.897 178.489 176.600 -0.014 0.000 1.004 286 E CA 2.663 59.049 56.400 -0.022 0.000 0.805 286 E CB -0.330 29.361 29.700 -0.014 0.000 0.744 286 E HN 0.588 nan 8.360 nan 0.000 0.451 287 S N -0.365 115.326 115.700 -0.015 0.000 2.447 287 S HA -0.145 4.332 4.470 0.012 0.000 0.233 287 S C 1.830 176.436 174.600 0.010 0.000 1.006 287 S CA 1.114 59.315 58.200 0.002 0.000 0.957 287 S CB -0.327 62.867 63.200 -0.009 0.000 0.773 287 S HN 0.348 nan 8.310 nan 0.000 0.507 288 E N 1.235 121.415 120.200 -0.033 0.000 2.047 288 E HA -0.019 4.338 4.350 0.012 0.000 0.191 288 E C 1.999 178.607 176.600 0.014 0.000 0.987 288 E CA 1.374 57.748 56.400 -0.045 0.000 0.799 288 E CB -0.382 29.253 29.700 -0.108 0.000 0.752 288 E HN 0.566 nan 8.360 nan 0.000 0.449 289 I N 1.919 122.479 120.570 -0.017 0.000 2.151 289 I HA -0.320 3.858 4.170 0.012 0.000 0.243 289 I C 1.954 178.085 176.117 0.024 0.000 1.080 289 I CA 0.952 62.243 61.300 -0.015 0.000 1.339 289 I CB -0.417 37.563 38.000 -0.032 0.000 1.039 289 I HN 0.117 nan 8.210 nan 0.000 0.409 290 N N 0.266 118.990 118.700 0.040 0.000 2.166 290 N HA -0.241 4.506 4.740 0.012 0.000 0.186 290 N C 1.789 177.352 175.510 0.088 0.000 1.019 290 N CA 1.414 54.495 53.050 0.052 0.000 0.856 290 N CB -0.668 37.848 38.487 0.048 0.000 0.993 290 N HN 0.442 nan 8.380 nan 0.000 0.426 291 Y N 1.607 121.893 120.300 -0.024 0.000 2.114 291 Y HA -0.080 4.477 4.550 0.012 0.000 0.284 291 Y C 2.234 178.129 175.900 -0.009 0.000 1.143 291 Y CA 1.408 59.497 58.100 -0.019 0.000 1.135 291 Y CB -0.343 38.094 38.460 -0.038 0.000 0.980 291 Y HN -0.059 nan 8.280 nan 0.000 0.499 292 L N -0.485 120.832 121.223 0.157 0.000 2.056 292 L HA -0.227 4.120 4.340 0.012 0.000 0.207 292 L C 2.430 179.315 176.870 0.025 0.000 1.078 292 L CA 1.097 55.971 54.840 0.055 0.000 0.749 292 L CB -0.596 41.487 42.059 0.040 0.000 0.901 292 L HN 0.310 nan 8.230 nan 0.000 0.433 293 L N -0.207 121.034 121.223 0.030 0.000 2.083 293 L HA -0.238 4.109 4.340 0.012 0.000 0.209 293 L C 2.533 179.460 176.870 0.094 0.000 1.083 293 L CA 1.214 56.093 54.840 0.064 0.000 0.752 293 L CB -0.752 41.328 42.059 0.034 0.000 0.899 293 L HN 0.469 nan 8.230 nan 0.000 0.433 294 N N 0.370 119.082 118.700 0.020 0.000 2.018 294 N HA -0.229 4.518 4.740 0.012 0.000 0.196 294 N C 1.935 177.443 175.510 -0.004 0.000 1.043 294 N CA 2.063 55.108 53.050 -0.009 0.000 0.856 294 N CB -0.109 38.342 38.487 -0.061 0.000 1.042 294 N HN 0.187 nan 8.380 nan 0.000 0.423 295 V N 0.624 120.496 119.914 -0.070 0.000 2.515 295 V HA -0.196 3.931 4.120 0.012 0.000 0.250 295 V C 2.124 178.307 176.094 0.147 0.000 1.058 295 V CA 1.725 64.017 62.300 -0.014 0.000 1.064 295 V CB -0.847 30.875 31.823 -0.167 0.000 0.675 295 V HN 0.452 nan 8.190 nan 0.000 0.461 296 Y N 1.516 121.849 120.300 0.056 0.000 2.133 296 Y HA -0.197 4.360 4.550 0.012 0.000 0.287 296 Y C 2.439 178.478 175.900 0.233 0.000 1.134 296 Y CA 2.425 60.611 58.100 0.143 0.000 1.133 296 Y CB -0.388 38.068 38.460 -0.006 0.000 0.987 296 Y HN 0.332 nan 8.280 nan 0.000 0.502 297 N N -0.574 118.199 118.700 0.121 0.000 2.309 297 N HA -0.126 4.621 4.740 0.012 0.000 0.182 297 N C 1.672 177.161 175.510 -0.036 0.000 1.018 297 N CA 1.624 54.706 53.050 0.053 0.000 0.876 297 N CB -0.487 38.084 38.487 0.139 0.000 0.972 297 N HN 0.402 nan 8.380 nan 0.000 0.434 298 T N -0.196 114.344 114.554 -0.024 0.000 2.915 298 T HA -0.050 4.308 4.350 0.012 0.000 0.269 298 T C 1.356 175.919 174.700 -0.227 0.000 1.071 298 T CA 0.938 62.977 62.100 -0.102 0.000 1.132 298 T CB 0.013 68.832 68.868 -0.082 0.000 0.878 298 T HN 0.429 nan 8.240 nan 0.000 0.479 299 H N -1.520 117.411 119.070 -0.232 0.000 2.506 299 H HA 0.248 4.812 4.556 0.012 0.000 0.289 299 H C 0.004 174.973 175.328 -0.598 0.000 1.009 299 H CA 0.269 56.073 56.048 -0.407 0.000 1.303 299 H CB 0.353 29.824 29.762 -0.484 0.000 1.453 299 H HN 0.290 nan 8.280 nan 0.000 0.526 300 F N 1.296 120.998 119.950 -0.414 0.000 2.425 300 F HA 0.228 4.762 4.527 0.012 0.000 0.331 300 F C 1.572 177.223 175.800 -0.247 0.000 1.085 300 F CA -0.630 57.115 58.000 -0.425 0.000 1.028 300 F CB 1.756 40.325 39.000 -0.719 0.000 1.177 300 F HN -0.253 nan 8.300 nan 0.000 0.487 301 K N 0.575 120.988 120.400 0.021 0.000 2.026 301 K HA -0.108 4.219 4.320 0.012 0.000 0.208 301 K C 0.871 177.524 176.600 0.089 0.000 1.048 301 K CA 0.992 57.299 56.287 0.032 0.000 0.929 301 K CB -0.007 32.511 32.500 0.030 0.000 0.713 301 K HN 0.282 nan 8.250 nan 0.000 0.439 302 K N 2.850 123.344 120.400 0.157 0.000 2.278 302 K HA -0.012 4.315 4.320 0.012 0.000 0.289 302 K C -0.479 176.268 176.600 0.244 0.000 1.080 302 K CA 0.226 56.615 56.287 0.171 0.000 0.934 302 K CB 0.442 33.052 32.500 0.182 0.000 1.093 302 K HN 0.062 nan 8.250 nan 0.000 0.459 303 Q N 3.481 123.386 119.800 0.176 0.000 2.352 303 Q HA 0.178 4.525 4.340 0.012 0.000 0.260 303 Q C 0.098 176.200 176.000 0.171 0.000 0.976 303 Q CA -0.020 55.904 55.803 0.202 0.000 0.881 303 Q CB 0.989 29.794 28.738 0.112 0.000 1.235 303 Q HN 0.521 nan 8.270 nan 0.000 0.419 304 L N 1.136 122.464 121.223 0.174 0.000 2.325 304 L HA 0.424 4.771 4.340 0.012 0.000 0.278 304 L C 0.464 177.347 176.870 0.022 0.000 1.023 304 L CA -0.532 54.316 54.840 0.012 0.000 0.811 304 L CB 1.797 43.744 42.059 -0.187 0.000 1.249 304 L HN 0.717 nan 8.230 nan 0.000 0.431 305 S N 1.511 117.211 115.700 -0.001 0.000 2.766 305 S HA 0.426 4.904 4.470 0.012 0.000 0.307 305 S C 0.855 175.446 174.600 -0.015 0.000 1.121 305 S CA -0.829 57.372 58.200 0.002 0.000 0.980 305 S CB 1.573 64.778 63.200 0.009 0.000 1.159 305 S HN 0.754 nan 8.310 nan 0.000 0.546 306 R N 0.079 120.574 120.500 -0.009 0.000 2.148 306 R HA -0.048 4.299 4.340 0.012 0.000 0.227 306 R C 0.286 176.580 176.300 -0.011 0.000 1.103 306 R CA 1.614 57.705 56.100 -0.015 0.000 0.983 306 R CB -0.890 29.404 30.300 -0.010 0.000 0.874 306 R HN 0.559 nan 8.270 nan 0.000 0.451 307 D N 1.259 121.657 120.400 -0.003 0.000 2.310 307 D HA -0.101 4.546 4.640 0.012 0.000 0.212 307 D C 0.812 177.115 176.300 0.004 0.000 0.965 307 D CA 0.863 54.865 54.000 0.003 0.000 0.879 307 D CB -0.143 40.661 40.800 0.007 0.000 0.921 307 D HN 0.332 nan 8.370 nan 0.000 0.510 308 D N 0.154 120.550 120.400 -0.006 0.000 2.323 308 D HA 0.029 4.676 4.640 0.012 0.000 0.209 308 D C 0.908 177.208 176.300 -0.001 0.000 0.973 308 D CA 0.044 54.039 54.000 -0.008 0.000 0.874 308 D CB 0.651 41.431 40.800 -0.033 0.000 0.930 308 D HN 0.275 nan 8.370 nan 0.000 0.521 309 I N 1.692 122.256 120.570 -0.009 0.000 2.598 309 I HA -0.089 4.088 4.170 0.012 0.000 0.284 309 I C 1.709 177.847 176.117 0.035 0.000 1.140 309 I CA -0.190 61.109 61.300 -0.003 0.000 1.420 309 I CB 1.436 39.419 38.000 -0.029 0.000 1.387 309 I HN -0.182 nan 8.210 nan 0.000 0.553 310 V N 3.585 123.541 119.914 0.070 0.000 3.621 310 V HA 0.303 4.430 4.120 0.012 0.000 0.263 310 V C -0.111 176.101 176.094 0.198 0.000 1.272 310 V CA -0.036 62.324 62.300 0.099 0.000 1.080 310 V CB 0.097 31.971 31.823 0.086 0.000 0.816 310 V HN 0.806 nan 8.190 nan 0.000 0.451 311 W N 0.636 121.904 121.300 -0.054 0.000 3.146 311 W HA 0.666 5.333 4.660 0.012 0.000 0.319 311 W C -1.005 175.482 176.519 -0.053 0.000 1.258 311 W CA 0.112 57.429 57.345 -0.047 0.000 1.189 311 W CB 1.247 30.701 29.460 -0.011 0.000 1.412 311 W HN 0.208 nan 8.180 nan 0.000 0.567 312 T N 0.709 114.825 114.554 -0.730 0.000 2.883 312 T HA 0.860 5.217 4.350 0.012 0.000 0.296 312 T C -1.246 172.753 174.700 -1.169 0.000 1.117 312 T CA -0.540 61.112 62.100 -0.748 0.000 1.006 312 T CB 2.427 71.041 68.868 -0.423 0.000 1.191 312 T HN 0.944 nan 8.240 nan 0.000 0.508 313 Y N -1.936 117.839 120.300 -0.875 0.000 2.689 313 Y HA 0.852 5.410 4.550 0.012 0.000 0.333 313 Y C -0.843 174.844 175.900 -0.355 0.000 1.208 313 Y CA -1.088 56.575 58.100 -0.729 0.000 1.055 313 Y CB 1.307 39.223 38.460 -0.907 0.000 1.304 313 Y HN 0.947 nan 8.280 nan 0.000 0.455 314 S N -0.155 115.516 115.700 -0.047 0.000 2.547 314 S HA 0.866 5.343 4.470 0.012 0.000 0.270 314 S C -0.941 173.632 174.600 -0.045 0.000 1.150 314 S CA 0.039 58.182 58.200 -0.095 0.000 0.850 314 S CB 1.609 64.711 63.200 -0.164 0.000 1.118 314 S HN 1.702 nan 8.310 nan 0.000 0.461 315 G N 0.437 109.188 108.800 -0.083 0.000 2.649 315 G HA2 0.643 4.610 3.960 0.012 0.000 0.290 315 G HA3 0.643 4.610 3.960 0.012 0.000 0.290 315 G C -1.281 173.497 174.900 -0.204 0.000 1.426 315 G CA -0.059 44.970 45.100 -0.119 0.000 0.794 315 G HN 1.525 nan 8.290 nan 0.000 0.483 316 V N -1.585 118.185 119.914 -0.241 0.000 2.409 316 V HA 0.676 4.803 4.120 0.012 0.000 0.291 316 V C -0.004 175.995 176.094 -0.159 0.000 1.020 316 V CA -1.304 60.839 62.300 -0.262 0.000 0.848 316 V CB 1.154 32.732 31.823 -0.409 0.000 0.990 316 V HN 0.721 nan 8.190 nan 0.000 0.430 317 R N 5.855 126.293 120.500 -0.104 0.000 2.421 317 R HA 0.256 4.603 4.340 0.012 0.000 0.305 317 R C -1.534 174.728 176.300 -0.063 0.000 1.039 317 R CA -1.159 54.906 56.100 -0.059 0.000 1.003 317 R CB 0.877 31.157 30.300 -0.033 0.000 0.959 317 R HN 0.584 nan 8.270 nan 0.000 0.427 318 P HA -0.143 nan 4.420 nan 0.000 0.218 318 P C -0.182 177.117 177.300 -0.002 0.000 1.149 318 P CA 0.622 63.696 63.100 -0.044 0.000 0.817 318 P CB 0.085 31.761 31.700 -0.040 0.000 0.785 319 L N -1.660 119.563 121.223 0.001 0.000 3.841 319 L HA -0.206 4.141 4.340 0.012 0.000 0.536 319 L C 0.688 177.580 176.870 0.036 0.000 1.003 319 L CA -0.296 54.545 54.840 0.001 0.000 1.017 319 L CB -1.820 40.219 42.059 -0.034 0.000 0.766 319 L HN 0.183 nan 8.230 nan 0.000 0.838 320 C N 4.186 123.505 119.300 0.032 0.000 2.590 320 C HA -0.005 4.462 4.460 0.012 0.000 0.411 320 C C 1.154 176.122 174.990 -0.036 0.000 1.420 320 C CA -0.030 58.990 59.018 0.005 0.000 1.643 320 C CB -0.087 27.578 27.740 -0.124 0.000 2.528 320 C HN 0.772 nan 8.230 nan 0.000 0.606 321 D N 3.746 124.144 120.400 -0.004 0.000 2.441 321 D HA 0.065 4.712 4.640 0.012 0.000 0.243 321 D C 0.877 177.158 176.300 -0.031 0.000 1.257 321 D CA 0.101 54.095 54.000 -0.010 0.000 1.027 321 D CB 0.261 41.072 40.800 0.018 0.000 1.084 321 D HN 0.740 nan 8.370 nan 0.000 0.514 322 D N 2.210 122.575 120.400 -0.057 0.000 2.328 322 D HA -0.048 4.599 4.640 0.012 0.000 0.226 322 D C 0.312 176.588 176.300 -0.041 0.000 1.066 322 D CA -0.037 53.929 54.000 -0.058 0.000 0.861 322 D CB -0.263 40.486 40.800 -0.085 0.000 0.912 322 D HN 0.546 nan 8.370 nan 0.000 0.521 323 E N -1.309 118.871 120.200 -0.033 0.000 3.628 323 E HA -0.167 4.190 4.350 0.012 0.000 0.309 323 E C -0.637 175.947 176.600 -0.028 0.000 0.839 323 E CA 0.598 56.983 56.400 -0.025 0.000 1.123 323 E CB -1.710 27.979 29.700 -0.019 0.000 1.568 323 E HN 0.229 nan 8.360 nan 0.000 0.440 324 S N 0.973 116.650 115.700 -0.039 0.000 2.558 324 S HA -0.068 4.409 4.470 0.012 0.000 0.293 324 S C 0.954 175.535 174.600 -0.031 0.000 1.292 324 S CA -0.022 58.154 58.200 -0.039 0.000 1.063 324 S CB 0.728 63.890 63.200 -0.062 0.000 0.831 324 S HN 0.169 nan 8.310 nan 0.000 0.499 325 D N 1.371 121.757 120.400 -0.022 0.000 2.183 325 D HA -0.008 4.639 4.640 0.012 0.000 0.203 325 D C 0.583 176.870 176.300 -0.022 0.000 0.969 325 D CA 0.828 54.817 54.000 -0.019 0.000 0.842 325 D CB 0.239 41.032 40.800 -0.012 0.000 0.957 325 D HN 0.410 nan 8.370 nan 0.000 0.484 326 S N -0.532 115.154 115.700 -0.023 0.000 2.437 326 S HA 0.306 4.784 4.470 0.012 0.000 0.305 326 S C -1.836 172.740 174.600 -0.040 0.000 1.109 326 S CA -1.701 56.485 58.200 -0.024 0.000 1.099 326 S CB 1.881 65.077 63.200 -0.007 0.000 1.004 326 S HN -0.200 nan 8.310 nan 0.000 0.475 327 P HA -0.191 nan 4.420 nan 0.000 0.215 327 P C 1.466 178.729 177.300 -0.062 0.000 1.153 327 P CA 1.050 64.118 63.100 -0.054 0.000 0.853 327 P CB -0.005 31.663 31.700 -0.053 0.000 0.788 328 Q N -0.427 119.346 119.800 -0.045 0.000 2.364 328 Q HA -0.095 4.253 4.340 0.012 0.000 0.209 328 Q C 1.530 177.483 176.000 -0.078 0.000 0.977 328 Q CA 1.717 57.504 55.803 -0.028 0.000 0.885 328 Q CB -0.684 28.061 28.738 0.012 0.000 0.941 328 Q HN 0.139 nan 8.270 nan 0.000 0.464 329 A N 0.638 123.395 122.820 -0.104 0.000 2.267 329 A HA 0.280 4.607 4.320 0.012 0.000 0.213 329 A C 0.841 178.255 177.584 -0.283 0.000 1.192 329 A CA -0.485 51.414 52.037 -0.229 0.000 0.851 329 A CB 0.105 19.081 19.000 -0.039 0.000 0.881 329 A HN 0.326 nan 8.150 nan 0.000 0.494 330 I N 1.224 121.678 120.570 -0.193 0.000 2.648 330 I HA 0.002 4.179 4.170 0.012 0.000 0.284 330 I C 1.165 177.135 176.117 -0.245 0.000 1.153 330 I CA 0.010 61.205 61.300 -0.175 0.000 1.426 330 I CB 0.932 38.862 38.000 -0.116 0.000 1.381 330 I HN 0.104 nan 8.210 nan 0.000 0.571 331 T N 5.190 119.602 114.554 -0.238 0.000 2.937 331 T HA 0.002 4.359 4.350 0.012 0.000 0.316 331 T C 0.979 175.503 174.700 -0.294 0.000 1.079 331 T CA 0.338 62.261 62.100 -0.294 0.000 1.131 331 T CB 0.301 69.031 68.868 -0.231 0.000 1.000 331 T HN 0.567 nan 8.240 nan 0.000 0.549 332 R N 1.567 121.813 120.500 -0.423 0.000 2.432 332 R HA 0.230 4.577 4.340 0.012 0.000 0.260 332 R C -0.042 176.130 176.300 -0.213 0.000 0.935 332 R CA -0.293 55.604 56.100 -0.338 0.000 1.080 332 R CB 0.298 30.297 30.300 -0.502 0.000 1.155 332 R HN 0.584 nan 8.270 nan 0.000 0.531 333 D N 0.143 120.408 120.400 -0.225 0.000 2.341 333 D HA -0.015 4.632 4.640 0.012 0.000 0.245 333 D C -0.484 175.760 176.300 -0.095 0.000 1.106 333 D CA -0.210 53.683 54.000 -0.179 0.000 0.905 333 D CB 0.606 41.254 40.800 -0.254 0.000 1.202 333 D HN 0.011 nan 8.370 nan 0.000 0.426 334 Y N -0.616 119.653 120.300 -0.052 0.000 2.316 334 Y HA 0.587 5.144 4.550 0.012 0.000 0.324 334 Y C -0.057 175.835 175.900 -0.013 0.000 1.267 334 Y CA -0.785 57.306 58.100 -0.015 0.000 1.311 334 Y CB 0.623 39.096 38.460 0.022 0.000 1.267 334 Y HN 0.020 nan 8.280 nan 0.000 0.516 335 T N 4.059 118.706 114.554 0.156 0.000 2.841 335 T HA 0.488 4.845 4.350 0.012 0.000 0.285 335 T C -0.717 174.147 174.700 0.272 0.000 0.991 335 T CA -0.704 61.439 62.100 0.071 0.000 0.966 335 T CB 0.713 69.413 68.868 -0.280 0.000 0.962 335 T HN 0.581 nan 8.240 nan 0.000 0.438 336 L N 2.851 124.243 121.223 0.282 0.000 2.309 336 L HA 0.602 4.949 4.340 0.012 0.000 0.282 336 L C -0.186 176.845 176.870 0.269 0.000 1.036 336 L CA -0.812 54.186 54.840 0.262 0.000 0.806 336 L CB 1.389 43.513 42.059 0.108 0.000 1.220 336 L HN 0.606 nan 8.230 nan 0.000 0.429 337 D N 2.990 123.604 120.400 0.357 0.000 2.375 337 D HA 0.597 5.244 4.640 0.012 0.000 0.247 337 D C -1.197 175.272 176.300 0.283 0.000 1.061 337 D CA -0.339 53.862 54.000 0.334 0.000 0.834 337 D CB 2.041 43.089 40.800 0.413 0.000 1.247 337 D HN 0.416 nan 8.370 nan 0.000 0.489 338 I N 3.220 123.935 120.570 0.242 0.000 2.582 338 I HA 0.438 4.615 4.170 0.012 0.000 0.292 338 I C -1.796 174.504 176.117 0.305 0.000 1.066 338 I CA -0.527 60.916 61.300 0.238 0.000 1.053 338 I CB 1.549 39.660 38.000 0.186 0.000 1.241 338 I HN 0.496 nan 8.210 nan 0.000 0.421 339 H N 5.044 124.213 119.070 0.164 0.000 2.894 339 H HA 0.403 4.967 4.556 0.014 0.000 0.367 339 H C -1.855 173.546 175.328 0.122 0.000 1.144 339 H CA -0.736 55.403 56.048 0.151 0.000 1.180 339 H CB 2.081 31.944 29.762 0.169 0.000 1.758 339 H HN 0.786 nan 8.280 nan 0.000 0.541 340 D N 1.800 122.057 120.400 -0.238 0.000 2.467 340 D HA 0.223 4.870 4.640 0.012 0.000 0.245 340 D C -0.662 175.446 176.300 -0.320 0.000 1.038 340 D CA -0.787 53.099 54.000 -0.190 0.000 1.038 340 D CB 1.718 42.501 40.800 -0.028 0.000 1.278 340 D HN 0.436 nan 8.370 nan 0.000 0.564 341 E N -0.275 119.804 120.200 -0.202 0.000 2.155 341 E HA 0.251 4.608 4.350 0.012 0.000 0.264 341 E C -0.645 175.889 176.600 -0.111 0.000 0.886 341 E CA -0.670 55.628 56.400 -0.170 0.000 0.752 341 E CB 0.250 29.853 29.700 -0.161 0.000 1.133 341 E HN 0.438 nan 8.360 nan 0.000 0.414 342 N N 3.220 121.873 118.700 -0.078 0.000 2.725 342 N HA -0.230 4.518 4.740 0.012 0.000 0.249 342 N C 0.563 176.058 175.510 -0.024 0.000 1.103 342 N CA 1.370 54.393 53.050 -0.045 0.000 0.707 342 N CB -1.416 37.042 38.487 -0.049 0.000 1.043 342 N HN 0.940 nan 8.380 nan 0.000 0.553 343 G N -1.685 107.116 108.800 0.003 0.000 2.176 343 G HA2 -0.340 3.627 3.960 0.012 0.000 0.253 343 G HA3 -0.340 3.627 3.960 0.012 0.000 0.253 343 G C 0.084 175.076 174.900 0.154 0.000 0.979 343 G CA 0.983 46.125 45.100 0.071 0.000 0.641 343 G HN 0.556 nan 8.290 nan 0.000 0.530 344 K N -0.842 119.593 120.400 0.058 0.000 2.378 344 K HA 0.723 5.051 4.320 0.012 0.000 0.244 344 K C 0.693 177.222 176.600 -0.119 0.000 1.039 344 K CA -0.617 55.678 56.287 0.014 0.000 0.863 344 K CB 1.860 34.334 32.500 -0.044 0.000 1.326 344 K HN 1.471 nan 8.250 nan 0.000 0.460 345 A N 1.201 123.925 122.820 -0.160 0.000 2.519 345 A HA -0.092 4.235 4.320 0.012 0.000 0.297 345 A C -2.321 175.240 177.584 -0.039 0.000 1.472 345 A CA -0.094 51.802 52.037 -0.235 0.000 0.739 345 A CB -1.831 16.748 19.000 -0.700 0.000 1.096 345 A HN 0.328 nan 8.150 nan 0.000 0.414 346 P HA 0.380 nan 4.420 nan 0.000 0.271 346 P C -0.315 177.129 177.300 0.241 0.000 1.216 346 P CA -0.108 62.882 63.100 -0.183 0.000 0.771 346 P CB 1.059 32.293 31.700 -0.777 0.000 0.864 347 L N 4.794 126.191 121.223 0.288 0.000 2.287 347 L HA 0.477 4.825 4.340 0.012 0.000 0.287 347 L C -0.883 176.075 176.870 0.147 0.000 1.022 347 L CA -0.657 54.309 54.840 0.209 0.000 0.814 347 L CB 0.653 42.909 42.059 0.329 0.000 1.217 347 L HN 0.264 nan 8.230 nan 0.000 0.420 348 L N 5.181 126.439 121.223 0.059 0.000 2.305 348 L HA 0.717 5.064 4.340 0.012 0.000 0.284 348 L C -0.540 176.379 176.870 0.081 0.000 1.013 348 L CA -0.000 54.895 54.840 0.092 0.000 0.819 348 L CB 1.534 43.620 42.059 0.045 0.000 1.227 348 L HN 0.834 nan 8.230 nan 0.000 0.417 349 S N 3.700 119.523 115.700 0.205 0.000 2.500 349 S HA 0.750 5.227 4.470 0.012 0.000 0.301 349 S C -0.753 173.941 174.600 0.157 0.000 1.092 349 S CA -0.814 57.504 58.200 0.196 0.000 1.030 349 S CB 1.917 65.434 63.200 0.528 0.000 1.031 349 S HN 0.324 nan 8.310 nan 0.000 0.483 350 V N 3.091 122.955 119.914 -0.084 0.000 2.370 350 V HA 0.495 4.623 4.120 0.012 0.000 0.283 350 V C -1.256 174.671 176.094 -0.278 0.000 1.023 350 V CA -0.504 61.761 62.300 -0.058 0.000 0.857 350 V CB 0.363 32.137 31.823 -0.081 0.000 0.985 350 V HN 0.860 nan 8.190 nan 0.000 0.443 351 F N 3.543 123.546 119.950 0.089 0.000 2.403 351 F HA 0.740 5.274 4.527 0.012 0.000 0.355 351 F C 0.927 176.745 175.800 0.031 0.000 1.119 351 F CA 0.358 58.386 58.000 0.048 0.000 1.007 351 F CB 1.472 40.460 39.000 -0.020 0.000 1.194 351 F HN 0.849 nan 8.300 nan 0.000 0.443 352 G N 1.806 110.676 108.800 0.116 0.000 2.645 352 G HA2 0.346 4.314 3.960 0.012 0.000 0.239 352 G HA3 0.346 4.314 3.960 0.012 0.000 0.239 352 G C -0.038 174.913 174.900 0.084 0.000 1.331 352 G CA -0.122 45.029 45.100 0.084 0.000 0.890 352 G HN 1.923 nan 8.290 nan 0.000 0.572 353 G N -1.107 107.756 108.800 0.105 0.000 2.949 353 G HA2 0.371 4.338 3.960 0.012 0.000 0.658 353 G HA3 0.371 4.338 3.960 0.012 0.000 0.658 353 G C -0.268 174.661 174.900 0.049 0.000 1.194 353 G CA 0.571 45.716 45.100 0.076 0.000 1.204 353 G HN 0.818 nan 8.290 nan 0.000 0.524 354 K N 1.089 121.540 120.400 0.085 0.000 2.336 354 K HA 0.233 4.561 4.320 0.012 0.000 0.262 354 K C 1.721 178.368 176.600 0.078 0.000 0.992 354 K CA -0.493 55.847 56.287 0.089 0.000 0.927 354 K CB 0.891 33.465 32.500 0.123 0.000 0.956 354 K HN 0.361 nan 8.250 nan 0.000 0.495 355 L N 2.654 123.919 121.223 0.070 0.000 2.021 355 L HA -0.269 4.078 4.340 0.012 0.000 0.215 355 L C 2.037 178.992 176.870 0.142 0.000 1.074 355 L CA 2.081 56.958 54.840 0.061 0.000 0.760 355 L CB -0.554 41.502 42.059 -0.004 0.000 0.889 355 L HN 0.800 nan 8.230 nan 0.000 0.433 356 T N -1.636 112.989 114.554 0.118 0.000 2.759 356 T HA -0.174 4.183 4.350 0.012 0.000 0.269 356 T C 1.503 176.237 174.700 0.057 0.000 1.042 356 T CA 1.820 63.980 62.100 0.100 0.000 1.140 356 T CB -0.533 68.392 68.868 0.094 0.000 0.864 356 T HN 0.675 nan 8.240 nan 0.000 0.455 357 T N -0.317 114.266 114.554 0.050 0.000 3.122 357 T HA 0.101 4.458 4.350 0.012 0.000 0.250 357 T C 1.655 176.256 174.700 -0.165 0.000 1.067 357 T CA -0.158 61.930 62.100 -0.020 0.000 0.966 357 T CB -0.667 68.269 68.868 0.114 0.000 1.002 357 T HN 0.613 nan 8.240 nan 0.000 0.542 358 Y N 1.937 122.158 120.300 -0.132 0.000 2.207 358 Y HA -0.022 4.535 4.550 0.012 0.000 0.287 358 Y C 2.473 178.268 175.900 -0.175 0.000 1.156 358 Y CA 1.061 59.056 58.100 -0.176 0.000 1.182 358 Y CB -0.362 38.018 38.460 -0.133 0.000 0.979 358 Y HN 0.116 nan 8.280 nan 0.000 0.521 359 R N 0.645 120.320 120.500 -1.375 0.000 2.075 359 R HA -0.113 4.234 4.340 0.012 0.000 0.232 359 R C 2.067 178.080 176.300 -0.478 0.000 1.126 359 R CA 1.274 56.747 56.100 -1.044 0.000 0.963 359 R CB -0.023 29.722 30.300 -0.924 0.000 0.858 359 R HN 0.234 nan 8.270 nan 0.000 0.435 360 K N 0.997 121.186 120.400 -0.353 0.000 2.057 360 K HA -0.142 4.185 4.320 0.012 0.000 0.206 360 K C 2.098 178.621 176.600 -0.128 0.000 1.050 360 K CA 0.857 57.045 56.287 -0.164 0.000 0.935 360 K CB -0.595 31.873 32.500 -0.053 0.000 0.715 360 K HN 0.255 nan 8.250 nan 0.000 0.439 361 L N 0.769 121.799 121.223 -0.323 0.000 2.012 361 L HA -0.227 4.121 4.340 0.012 0.000 0.210 361 L C 2.268 179.024 176.870 -0.190 0.000 1.073 361 L CA 1.855 56.405 54.840 -0.484 0.000 0.748 361 L CB -0.407 41.135 42.059 -0.862 0.000 0.891 361 L HN 0.138 nan 8.230 nan 0.000 0.431 362 A N -0.625 122.084 122.820 -0.185 0.000 1.902 362 A HA -0.295 4.032 4.320 0.012 0.000 0.217 362 A C 2.172 179.712 177.584 -0.073 0.000 1.181 362 A CA 1.952 53.922 52.037 -0.112 0.000 0.623 362 A CB -0.715 18.220 19.000 -0.109 0.000 0.818 362 A HN 0.624 nan 8.150 nan 0.000 0.443 363 E N -1.391 118.754 120.200 -0.091 0.000 2.058 363 E HA -0.282 4.076 4.350 0.012 0.000 0.194 363 E C 2.010 178.657 176.600 0.077 0.000 0.997 363 E CA 1.374 57.753 56.400 -0.035 0.000 0.801 363 E CB -0.217 29.442 29.700 -0.067 0.000 0.746 363 E HN 0.757 nan 8.360 nan 0.000 0.450 364 H N 0.161 119.230 119.070 -0.002 0.000 2.319 364 H HA -0.083 4.481 4.556 0.012 0.000 0.299 364 H C 1.727 177.101 175.328 0.076 0.000 1.092 364 H CA 1.958 58.044 56.048 0.063 0.000 1.302 364 H CB -0.516 29.328 29.762 0.136 0.000 1.373 364 H HN 0.232 nan 8.280 nan 0.000 0.497 365 A N 0.862 123.656 122.820 -0.044 0.000 1.892 365 A HA -0.147 4.180 4.320 0.012 0.000 0.218 365 A C 2.484 180.073 177.584 0.009 0.000 1.188 365 A CA 1.677 53.676 52.037 -0.063 0.000 0.631 365 A CB -0.801 18.171 19.000 -0.047 0.000 0.822 365 A HN 0.439 nan 8.150 nan 0.000 0.447 366 L N -0.277 120.966 121.223 0.033 0.000 2.217 366 L HA -0.112 4.235 4.340 0.012 0.000 0.211 366 L C 2.493 179.429 176.870 0.110 0.000 1.107 366 L CA 1.981 56.860 54.840 0.066 0.000 0.783 366 L CB -1.120 40.972 42.059 0.056 0.000 0.919 366 L HN 0.690 nan 8.230 nan 0.000 0.442 367 E N 0.619 120.887 120.200 0.112 0.000 2.047 367 E HA -0.242 4.116 4.350 0.012 0.000 0.191 367 E C 1.950 178.638 176.600 0.146 0.000 0.987 367 E CA 1.214 57.698 56.400 0.140 0.000 0.799 367 E CB 0.182 29.991 29.700 0.182 0.000 0.752 367 E HN 0.400 nan 8.360 nan 0.000 0.449 368 K N 0.201 120.670 120.400 0.115 0.000 2.097 368 K HA -0.068 4.259 4.320 0.012 0.000 0.206 368 K C 2.216 178.963 176.600 0.244 0.000 1.049 368 K CA 1.012 57.380 56.287 0.135 0.000 0.933 368 K CB -0.055 32.468 32.500 0.039 0.000 0.717 368 K HN 0.196 nan 8.250 nan 0.000 0.442 369 L N 0.459 121.831 121.223 0.248 0.000 2.478 369 L HA -0.079 4.268 4.340 0.012 0.000 0.223 369 L C 2.070 179.252 176.870 0.520 0.000 1.140 369 L CA 0.650 55.732 54.840 0.404 0.000 0.842 369 L CB -0.321 41.935 42.059 0.329 0.000 0.953 369 L HN 0.175 nan 8.230 nan 0.000 0.452 370 T N 0.412 115.161 114.554 0.325 0.000 2.746 370 T HA -0.088 4.269 4.350 0.012 0.000 0.267 370 T C -0.526 174.291 174.700 0.195 0.000 1.039 370 T CA 1.278 63.539 62.100 0.268 0.000 1.142 370 T CB -0.766 68.201 68.868 0.165 0.000 0.866 370 T HN 0.221 nan 8.240 nan 0.000 0.444 371 P HA -0.058 nan 4.420 nan 0.000 0.221 371 P C 0.383 177.503 177.300 -0.300 0.000 1.145 371 P CA 1.028 64.025 63.100 -0.171 0.000 0.795 371 P CB -0.211 31.279 31.700 -0.349 0.000 0.775 372 Y N -3.394 116.885 120.300 -0.036 0.000 2.490 372 Y HA 0.112 4.668 4.550 0.010 0.000 0.281 372 Y C 0.306 175.893 175.900 -0.521 0.000 1.174 372 Y CA 0.151 58.081 58.100 -0.283 0.000 1.295 372 Y CB -0.396 37.820 38.460 -0.407 0.000 1.062 372 Y HN -0.062 nan 8.280 nan 0.000 0.522 373 Y N 0.494 120.881 120.300 0.145 0.000 2.488 373 Y HA 0.290 4.846 4.550 0.010 0.000 0.330 373 Y C -0.100 175.837 175.900 0.061 0.000 1.013 373 Y CA -1.818 56.344 58.100 0.104 0.000 1.304 373 Y CB 0.667 39.190 38.460 0.105 0.000 1.098 373 Y HN -0.116 nan 8.280 nan 0.000 0.498 374 Q N 2.022 121.904 119.800 0.137 0.000 2.247 374 Q HA 0.370 4.717 4.340 0.012 0.000 0.288 374 Q C 1.144 177.205 176.000 0.102 0.000 1.079 374 Q CA 1.650 57.507 55.803 0.089 0.000 0.932 374 Q CB 0.207 28.978 28.738 0.054 0.000 1.133 374 Q HN 0.978 nan 8.270 nan 0.000 0.377 375 G N 3.851 112.701 108.800 0.082 0.000 2.136 375 G HA2 -0.318 3.649 3.960 0.012 0.000 0.242 375 G HA3 -0.318 3.649 3.960 0.012 0.000 0.242 375 G C 0.367 175.308 174.900 0.068 0.000 0.989 375 G CA 0.231 45.370 45.100 0.064 0.000 0.682 375 G HN 0.797 nan 8.290 nan 0.000 0.522 376 I N 0.535 121.164 120.570 0.099 0.000 2.373 376 I HA 0.399 4.577 4.170 0.012 0.000 0.150 376 I C 1.337 177.483 176.117 0.048 0.000 0.990 376 I CA 2.242 63.590 61.300 0.081 0.000 1.320 376 I CB 0.168 38.239 38.000 0.119 0.000 1.102 376 I HN 0.986 nan 8.210 nan 0.000 0.423 377 G N -0.097 108.741 108.800 0.064 0.000 2.387 377 G HA2 0.434 4.402 3.960 0.012 0.000 0.294 377 G HA3 0.434 4.402 3.960 0.012 0.000 0.294 377 G C -3.107 171.853 174.900 0.100 0.000 1.509 377 G CA -0.694 44.443 45.100 0.062 0.000 0.806 377 G HN 0.412 nan 8.290 nan 0.000 0.546 378 P HA 0.580 nan 4.420 nan 0.000 0.285 378 P C 0.481 177.893 177.300 0.187 0.000 1.269 378 P CA 0.032 63.205 63.100 0.122 0.000 0.844 378 P CB 1.500 33.256 31.700 0.092 0.000 1.094 379 A N 2.208 125.118 122.820 0.151 0.000 2.664 379 A HA 0.035 4.363 4.320 0.012 0.000 0.228 379 A C 0.787 178.518 177.584 0.246 0.000 1.091 379 A CA 0.879 52.996 52.037 0.135 0.000 0.793 379 A CB -0.704 18.320 19.000 0.039 0.000 1.003 379 A HN 0.954 nan 8.150 nan 0.000 0.510 380 W N -1.028 120.273 121.300 0.002 0.000 1.637 380 W HA -0.023 4.645 4.660 0.014 0.000 0.165 380 W C 1.003 177.523 176.519 0.002 0.000 0.769 380 W CA 0.812 58.159 57.345 0.003 0.000 0.842 380 W CB -1.058 28.405 29.460 0.005 0.000 0.733 380 W HN 0.870 nan 8.180 nan 0.000 0.575 381 T N -0.389 113.695 114.554 -0.784 0.000 2.995 381 T HA -0.087 4.270 4.350 0.012 0.000 0.269 381 T C 1.635 176.138 174.700 -0.328 0.000 1.091 381 T CA 1.665 63.253 62.100 -0.854 0.000 1.128 381 T CB -0.162 68.124 68.868 -0.969 0.000 0.891 381 T HN 0.171 nan 8.240 nan 0.000 0.492 382 K N 0.991 121.269 120.400 -0.204 0.000 2.147 382 K HA -0.117 4.210 4.320 0.012 0.000 0.205 382 K C 1.567 178.143 176.600 -0.040 0.000 1.049 382 K CA 1.421 57.642 56.287 -0.111 0.000 0.936 382 K CB -0.030 32.423 32.500 -0.077 0.000 0.722 382 K HN 0.313 nan 8.250 nan 0.000 0.446 383 E N 0.476 120.680 120.200 0.007 0.000 2.489 383 E HA -0.013 4.344 4.350 0.012 0.000 0.193 383 E C 0.180 176.834 176.600 0.089 0.000 1.057 383 E CA -0.005 56.429 56.400 0.058 0.000 0.866 383 E CB 0.624 30.377 29.700 0.088 0.000 0.916 383 E HN 0.276 nan 8.360 nan 0.000 0.500 384 S N -0.808 114.940 115.700 0.079 0.000 2.652 384 S HA 0.502 4.980 4.470 0.012 0.000 0.270 384 S C 0.115 174.773 174.600 0.096 0.000 1.243 384 S CA -0.948 57.340 58.200 0.147 0.000 0.999 384 S CB 1.668 64.983 63.200 0.191 0.000 0.973 384 S HN -0.112 nan 8.310 nan 0.000 0.544 385 V N 2.560 122.545 119.914 0.117 0.000 2.409 385 V HA 0.350 4.477 4.120 0.012 0.000 0.291 385 V C 0.066 176.224 176.094 0.106 0.000 1.020 385 V CA -0.772 61.584 62.300 0.092 0.000 0.848 385 V CB 1.145 33.008 31.823 0.068 0.000 0.990 385 V HN 0.868 nan 8.190 nan 0.000 0.430 386 L N 6.115 127.408 121.223 0.115 0.000 2.473 386 L HA 0.241 4.588 4.340 0.012 0.000 0.268 386 L C -2.035 174.888 176.870 0.089 0.000 1.215 386 L CA -1.374 53.544 54.840 0.131 0.000 0.823 386 L CB 0.476 42.634 42.059 0.165 0.000 1.099 386 L HN 0.403 nan 8.230 nan 0.000 0.483 387 P HA 0.007 nan 4.420 nan 0.000 0.261 387 P C 0.587 177.857 177.300 -0.051 0.000 1.183 387 P CA 1.118 64.246 63.100 0.045 0.000 0.761 387 P CB 0.636 32.398 31.700 0.103 0.000 0.785 388 G N 3.007 111.698 108.800 -0.182 0.000 2.268 388 G HA2 -0.239 3.728 3.960 0.012 0.000 0.240 388 G HA3 -0.239 3.728 3.960 0.012 0.000 0.240 388 G C 1.154 175.580 174.900 -0.790 0.000 1.010 388 G CA 0.100 44.883 45.100 -0.528 0.000 0.618 388 G HN 0.742 nan 8.290 nan 0.000 0.516 389 G N 0.369 108.927 108.800 -0.403 0.000 2.985 389 G HA2 0.495 4.463 3.960 0.012 0.000 0.209 389 G HA3 0.495 4.463 3.960 0.012 0.000 0.209 389 G C 0.878 175.712 174.900 -0.111 0.000 1.165 389 G CA 1.180 46.191 45.100 -0.147 0.000 0.776 389 G HN 1.621 nan 8.290 nan 0.000 0.541 390 A N 0.805 123.532 122.820 -0.155 0.000 3.126 390 A HA 0.621 4.948 4.320 0.012 0.000 0.268 390 A C 0.937 178.444 177.584 -0.129 0.000 1.605 390 A CA -0.465 51.519 52.037 -0.088 0.000 1.305 390 A CB -0.678 18.292 19.000 -0.051 0.000 1.160 390 A HN 0.502 nan 8.150 nan 0.000 0.609 391 I N -3.942 116.534 120.570 -0.157 0.000 4.761 391 I HA 0.781 4.959 4.170 0.012 0.000 0.247 391 I C -0.429 175.699 176.117 0.018 0.000 0.760 391 I CA -0.523 60.676 61.300 -0.168 0.000 2.578 391 I CB 0.676 38.344 38.000 -0.553 0.000 1.478 391 I HN 0.049 nan 8.210 nan 0.000 0.507 392 E N 0.331 120.556 120.200 0.040 0.000 3.821 392 E HA 0.302 4.660 4.350 0.012 0.000 0.205 392 E C -0.254 176.408 176.600 0.102 0.000 1.190 392 E CA 0.717 57.162 56.400 0.076 0.000 0.776 392 E CB -0.206 29.540 29.700 0.077 0.000 0.820 392 E HN 1.141 nan 8.360 nan 0.000 0.410 393 G N 2.025 110.881 108.800 0.094 0.000 2.793 393 G HA2 -0.116 3.851 3.960 0.012 0.000 0.197 393 G HA3 -0.116 3.851 3.960 0.012 0.000 0.197 393 G C 0.485 175.443 174.900 0.097 0.000 2.112 393 G CA 0.810 45.966 45.100 0.094 0.000 1.556 393 G HN 0.768 nan 8.290 nan 0.000 0.534 394 D N -1.374 119.107 120.400 0.134 0.000 2.730 394 D HA -0.132 4.515 4.640 0.012 0.000 0.249 394 D C 1.595 177.958 176.300 0.104 0.000 0.759 394 D CA 1.983 56.058 54.000 0.126 0.000 1.809 394 D CB -1.293 39.550 40.800 0.071 0.000 1.320 394 D HN 0.485 nan 8.370 nan 0.000 0.672 395 R N 0.091 120.613 120.500 0.036 0.000 2.146 395 R HA 0.259 4.606 4.340 0.012 0.000 0.206 395 R C -0.239 176.070 176.300 0.015 0.000 1.049 395 R CA 0.891 56.993 56.100 0.003 0.000 1.029 395 R CB 0.515 30.787 30.300 -0.046 0.000 0.949 395 R HN 0.095 nan 8.270 nan 0.000 0.471 396 D N 0.260 120.677 120.400 0.028 0.000 2.542 396 D HA 0.123 4.770 4.640 0.012 0.000 0.252 396 D C -1.410 174.925 176.300 0.058 0.000 1.222 396 D CA -0.150 53.868 54.000 0.031 0.000 0.895 396 D CB 1.844 42.653 40.800 0.015 0.000 1.207 396 D HN -0.085 nan 8.370 nan 0.000 0.558 397 D N 1.908 122.356 120.400 0.080 0.000 2.886 397 D HA 0.077 4.724 4.640 0.012 0.000 0.355 397 D C 0.374 176.728 176.300 0.091 0.000 1.274 397 D CA -0.342 53.692 54.000 0.057 0.000 0.836 397 D CB 0.131 40.946 40.800 0.025 0.000 1.109 397 D HN 0.303 nan 8.370 nan 0.000 0.488 398 Y N 0.951 121.258 120.300 0.012 0.000 2.266 398 Y HA 0.213 4.770 4.550 0.012 0.000 0.294 398 Y C 2.167 178.077 175.900 0.017 0.000 1.127 398 Y CA 1.305 59.417 58.100 0.021 0.000 1.140 398 Y CB 0.006 38.487 38.460 0.035 0.000 1.071 398 Y HN 0.201 nan 8.280 nan 0.000 0.525 399 A N 0.352 123.190 122.820 0.030 0.000 1.933 399 A HA -0.141 4.186 4.320 0.012 0.000 0.218 399 A C 2.343 179.862 177.584 -0.109 0.000 1.175 399 A CA 1.952 53.963 52.037 -0.043 0.000 0.628 399 A CB -1.390 17.608 19.000 -0.003 0.000 0.814 399 A HN 0.529 nan 8.150 nan 0.000 0.444 400 A N -0.341 122.428 122.820 -0.085 0.000 1.877 400 A HA -0.153 4.175 4.320 0.012 0.000 0.216 400 A C 2.221 179.729 177.584 -0.127 0.000 1.186 400 A CA 1.686 53.670 52.037 -0.088 0.000 0.620 400 A CB -0.466 18.500 19.000 -0.057 0.000 0.822 400 A HN 0.516 nan 8.150 nan 0.000 0.443 401 R N -1.252 119.147 120.500 -0.168 0.000 2.094 401 R HA -0.148 4.199 4.340 0.012 0.000 0.239 401 R C 2.055 178.202 176.300 -0.256 0.000 1.137 401 R CA 1.590 57.562 56.100 -0.215 0.000 0.943 401 R CB -0.595 29.547 30.300 -0.263 0.000 0.850 401 R HN 0.432 nan 8.270 nan 0.000 0.433 402 L N 0.882 121.891 121.223 -0.356 0.000 2.013 402 L HA -0.206 4.141 4.340 0.012 0.000 0.212 402 L C 2.291 179.123 176.870 -0.064 0.000 1.073 402 L CA 1.809 56.535 54.840 -0.190 0.000 0.753 402 L CB -0.496 41.443 42.059 -0.201 0.000 0.890 402 L HN 0.087 nan 8.230 nan 0.000 0.432 403 R N -1.239 119.193 120.500 -0.114 0.000 2.120 403 R HA -0.166 4.182 4.340 0.012 0.000 0.234 403 R C 2.454 178.682 176.300 -0.121 0.000 1.123 403 R CA 1.259 57.288 56.100 -0.117 0.000 0.975 403 R CB -0.109 30.124 30.300 -0.112 0.000 0.866 403 R HN 0.249 nan 8.270 nan 0.000 0.446 404 R N -0.127 120.298 120.500 -0.124 0.000 2.075 404 R HA -0.138 4.209 4.340 0.012 0.000 0.232 404 R C 2.232 178.434 176.300 -0.163 0.000 1.126 404 R CA 1.532 57.557 56.100 -0.123 0.000 0.963 404 R CB -0.097 30.137 30.300 -0.110 0.000 0.858 404 R HN -0.041 nan 8.270 nan 0.000 0.435 405 R N -0.241 120.125 120.500 -0.223 0.000 2.090 405 R HA -0.084 4.263 4.340 0.012 0.000 0.228 405 R C -0.210 175.770 176.300 -0.533 0.000 1.110 405 R CA 1.498 57.354 56.100 -0.406 0.000 0.973 405 R CB -0.124 29.854 30.300 -0.536 0.000 0.869 405 R HN 0.223 nan 8.270 nan 0.000 0.440 406 Y N 0.044 120.206 120.300 -0.231 0.000 2.837 406 Y HA 0.376 4.933 4.550 0.012 0.000 0.356 406 Y C -1.855 173.732 175.900 -0.521 0.000 1.035 406 Y CA -2.699 55.153 58.100 -0.414 0.000 1.165 406 Y CB 1.877 39.970 38.460 -0.611 0.000 1.147 406 Y HN 0.132 nan 8.280 nan 0.000 0.628 407 P HA -0.125 nan 4.420 nan 0.000 0.233 407 P C 1.309 178.562 177.300 -0.079 0.000 1.167 407 P CA 0.885 63.920 63.100 -0.109 0.000 0.770 407 P CB -0.213 31.467 31.700 -0.033 0.000 0.837 408 F N -1.270 118.689 119.950 0.015 0.000 2.451 408 F HA 0.041 4.575 4.527 0.012 0.000 0.299 408 F C 0.678 176.459 175.800 -0.031 0.000 1.101 408 F CA -0.185 57.806 58.000 -0.016 0.000 1.436 408 F CB -1.578 37.406 39.000 -0.027 0.000 1.074 408 F HN -0.272 nan 8.300 nan 0.000 0.553 409 L N 2.761 123.700 121.223 -0.474 0.000 2.455 409 L HA 0.152 4.500 4.340 0.012 0.000 0.272 409 L C 1.117 177.896 176.870 -0.151 0.000 1.174 409 L CA -0.372 54.297 54.840 -0.285 0.000 0.869 409 L CB 0.490 42.352 42.059 -0.329 0.000 1.130 409 L HN 0.288 nan 8.230 nan 0.000 0.474 410 T N -1.171 113.315 114.554 -0.114 0.000 2.802 410 T HA 0.037 4.394 4.350 0.012 0.000 0.305 410 T C 0.987 175.608 174.700 -0.131 0.000 1.053 410 T CA -0.549 61.486 62.100 -0.109 0.000 1.058 410 T CB 0.868 69.672 68.868 -0.107 0.000 0.988 410 T HN 0.655 nan 8.240 nan 0.000 0.539 411 E N 0.637 120.769 120.200 -0.114 0.000 2.110 411 E HA -0.148 4.209 4.350 0.012 0.000 0.193 411 E C 2.509 179.030 176.600 -0.133 0.000 0.988 411 E CA 1.482 57.815 56.400 -0.111 0.000 0.804 411 E CB -0.172 29.473 29.700 -0.093 0.000 0.745 411 E HN 0.850 nan 8.360 nan 0.000 0.458 412 S N 1.172 116.776 115.700 -0.161 0.000 2.371 412 S HA -0.090 4.387 4.470 0.012 0.000 0.224 412 S C 2.098 176.558 174.600 -0.234 0.000 1.029 412 S CA 0.420 58.498 58.200 -0.205 0.000 0.978 412 S CB -0.430 62.614 63.200 -0.261 0.000 0.833 412 S HN 0.190 nan 8.310 nan 0.000 0.466 413 L N 1.279 122.345 121.223 -0.263 0.000 2.056 413 L HA -0.016 4.332 4.340 0.012 0.000 0.207 413 L C 2.932 179.577 176.870 -0.376 0.000 1.078 413 L CA 1.402 56.018 54.840 -0.374 0.000 0.749 413 L CB -0.840 40.996 42.059 -0.371 0.000 0.901 413 L HN 0.470 nan 8.230 nan 0.000 0.433 414 A N 0.163 122.846 122.820 -0.228 0.000 1.933 414 A HA -0.281 4.046 4.320 0.012 0.000 0.218 414 A C 2.349 179.903 177.584 -0.050 0.000 1.175 414 A CA 1.870 53.835 52.037 -0.119 0.000 0.628 414 A CB -0.616 18.320 19.000 -0.107 0.000 0.814 414 A HN 0.530 nan 8.150 nan 0.000 0.444 415 R N -1.167 119.289 120.500 -0.073 0.000 2.081 415 R HA -0.229 4.119 4.340 0.012 0.000 0.235 415 R C 2.174 178.474 176.300 0.001 0.000 1.131 415 R CA 2.077 58.154 56.100 -0.039 0.000 0.960 415 R CB -0.562 29.693 30.300 -0.075 0.000 0.856 415 R HN 0.695 nan 8.270 nan 0.000 0.436 416 H N -0.413 118.576 119.070 -0.136 0.000 2.321 416 H HA -0.153 4.410 4.556 0.012 0.000 0.300 416 H C 1.413 176.788 175.328 0.078 0.000 1.087 416 H CA 2.209 58.202 56.048 -0.092 0.000 1.319 416 H CB -0.334 29.311 29.762 -0.195 0.000 1.379 416 H HN 0.252 nan 8.280 nan 0.000 0.501 417 Y N 0.308 120.595 120.300 -0.022 0.000 2.181 417 Y HA -0.052 4.505 4.550 0.013 0.000 0.288 417 Y C 2.894 178.817 175.900 0.038 0.000 1.146 417 Y CA 0.948 59.061 58.100 0.020 0.000 1.164 417 Y CB -1.317 37.194 38.460 0.084 0.000 0.982 417 Y HN 0.423 nan 8.280 nan 0.000 0.515 418 A N 0.328 123.293 122.820 0.242 0.000 1.902 418 A HA -0.209 4.118 4.320 0.012 0.000 0.217 418 A C 2.275 179.953 177.584 0.157 0.000 1.181 418 A CA 1.809 54.022 52.037 0.294 0.000 0.623 418 A CB -0.573 18.612 19.000 0.309 0.000 0.818 418 A HN 0.429 nan 8.150 nan 0.000 0.443 419 R N -1.468 119.069 120.500 0.062 0.000 2.275 419 R HA 0.019 4.367 4.340 0.012 0.000 0.199 419 R C 2.071 178.356 176.300 -0.025 0.000 0.989 419 R CA 1.266 57.386 56.100 0.034 0.000 1.016 419 R CB -0.145 30.158 30.300 0.004 0.000 0.918 419 R HN 0.668 nan 8.270 nan 0.000 0.473 420 T N -1.807 112.633 114.554 -0.189 0.000 3.114 420 T HA 0.013 4.371 4.350 0.012 0.000 0.240 420 T C 1.236 175.702 174.700 -0.390 0.000 0.983 420 T CA 0.176 62.032 62.100 -0.406 0.000 1.151 420 T CB -0.059 68.359 68.868 -0.750 0.000 0.974 420 T HN 0.110 nan 8.240 nan 0.000 0.442 421 Y N 1.810 122.148 120.300 0.064 0.000 2.503 421 Y HA 0.454 5.011 4.550 0.012 0.000 0.278 421 Y C 2.167 178.029 175.900 -0.063 0.000 1.111 421 Y CA -0.205 57.903 58.100 0.012 0.000 1.270 421 Y CB -0.694 37.669 38.460 -0.163 0.000 1.063 421 Y HN 0.581 nan 8.280 nan 0.000 0.548 422 G N 0.894 109.722 108.800 0.047 0.000 2.611 422 G HA2 -0.431 3.536 3.960 0.012 0.000 0.301 422 G HA3 -0.431 3.536 3.960 0.012 0.000 0.301 422 G C 1.484 176.227 174.900 -0.261 0.000 1.233 422 G CA 1.341 46.321 45.100 -0.201 0.000 0.993 422 G HN 0.610 nan 8.290 nan 0.000 0.553 423 S N 0.254 115.710 115.700 -0.407 0.000 2.500 423 S HA -0.053 4.424 4.470 0.012 0.000 0.239 423 S C 1.594 176.153 174.600 -0.069 0.000 0.989 423 S CA 1.745 59.819 58.200 -0.210 0.000 0.951 423 S CB -0.361 62.716 63.200 -0.205 0.000 0.759 423 S HN 0.697 nan 8.310 nan 0.000 0.523 424 N N 1.022 119.672 118.700 -0.083 0.000 2.521 424 N HA 0.122 4.869 4.740 0.012 0.000 0.188 424 N C 1.220 176.593 175.510 -0.228 0.000 1.146 424 N CA 0.459 53.456 53.050 -0.088 0.000 0.893 424 N CB -0.068 38.428 38.487 0.014 0.000 0.975 424 N HN 0.334 nan 8.380 nan 0.000 0.451 425 S N 1.014 116.638 115.700 -0.128 0.000 2.399 425 S HA -0.138 4.339 4.470 0.012 0.000 0.231 425 S C 1.583 175.977 174.600 -0.343 0.000 1.022 425 S CA 0.957 58.988 58.200 -0.282 0.000 0.983 425 S CB -0.084 63.090 63.200 -0.044 0.000 0.803 425 S HN 0.409 nan 8.310 nan 0.000 0.480 426 E N 0.510 120.636 120.200 -0.122 0.000 2.110 426 E HA -0.149 4.209 4.350 0.012 0.000 0.193 426 E C 2.005 178.529 176.600 -0.128 0.000 0.988 426 E CA 0.818 57.193 56.400 -0.042 0.000 0.804 426 E CB -0.225 29.529 29.700 0.091 0.000 0.745 426 E HN 0.284 nan 8.360 nan 0.000 0.458 427 L N 1.170 122.278 121.223 -0.191 0.000 2.093 427 L HA -0.101 4.246 4.340 0.012 0.000 0.208 427 L C 2.149 178.857 176.870 -0.269 0.000 1.085 427 L CA 1.201 55.936 54.840 -0.174 0.000 0.755 427 L CB -0.425 41.548 42.059 -0.144 0.000 0.904 427 L HN 0.125 nan 8.230 nan 0.000 0.435 428 L N -1.406 119.408 121.223 -0.681 0.000 2.017 428 L HA -0.222 4.125 4.340 0.012 0.000 0.208 428 L C 2.288 178.891 176.870 -0.444 0.000 1.073 428 L CA 1.581 55.939 54.840 -0.803 0.000 0.745 428 L CB -0.146 41.089 42.059 -1.374 0.000 0.894 428 L HN 0.272 nan 8.230 nan 0.000 0.432 429 L N -0.696 120.262 121.223 -0.443 0.000 2.313 429 L HA 0.074 4.421 4.340 0.012 0.000 0.214 429 L C 1.759 178.557 176.870 -0.119 0.000 1.119 429 L CA 0.501 55.148 54.840 -0.323 0.000 0.809 429 L CB -0.918 40.795 42.059 -0.576 0.000 0.933 429 L HN 0.588 nan 8.230 nan 0.000 0.449 430 G N 1.741 110.494 108.800 -0.079 0.000 2.672 430 G HA2 -0.477 3.491 3.960 0.012 0.000 0.324 430 G HA3 -0.477 3.491 3.960 0.012 0.000 0.324 430 G C 0.499 175.428 174.900 0.049 0.000 1.286 430 G CA 0.758 45.856 45.100 -0.003 0.000 1.004 430 G HN 0.576 nan 8.290 nan 0.000 0.548 431 N N 1.659 120.376 118.700 0.028 0.000 2.313 431 N HA 0.535 5.282 4.740 0.012 0.000 0.207 431 N C 0.712 176.229 175.510 0.013 0.000 1.141 431 N CA 1.113 54.184 53.050 0.035 0.000 0.830 431 N CB -0.191 38.303 38.487 0.012 0.000 1.008 431 N HN 1.209 nan 8.380 nan 0.000 0.481 432 A N -0.324 122.496 122.820 0.001 0.000 2.511 432 A HA 0.511 4.838 4.320 0.012 0.000 0.242 432 A C 1.176 178.684 177.584 -0.127 0.000 1.069 432 A CA 0.252 52.220 52.037 -0.115 0.000 0.763 432 A CB -0.088 18.827 19.000 -0.142 0.000 1.001 432 A HN 0.451 nan 8.150 nan 0.000 0.498 433 G N 0.708 109.268 108.800 -0.400 0.000 3.815 433 G HA2 0.433 4.401 3.960 0.012 0.000 0.265 433 G HA3 0.433 4.401 3.960 0.012 0.000 0.265 433 G C 0.253 174.700 174.900 -0.756 0.000 1.026 433 G CA 0.790 45.663 45.100 -0.378 0.000 0.868 433 G HN 1.295 nan 8.290 nan 0.000 0.476 434 T N -3.928 109.964 114.554 -1.104 0.000 2.812 434 T HA 0.430 4.788 4.350 0.012 0.000 0.294 434 T C 0.981 175.142 174.700 -0.897 0.000 1.159 434 T CA -0.141 61.451 62.100 -0.847 0.000 1.008 434 T CB 1.678 70.323 68.868 -0.371 0.000 1.289 434 T HN -0.097 nan 8.240 nan 0.000 0.514 435 V N 1.465 121.155 119.914 -0.374 0.000 2.332 435 V HA -0.161 3.966 4.120 0.012 0.000 0.248 435 V C 3.089 178.961 176.094 -0.370 0.000 1.055 435 V CA 2.721 64.847 62.300 -0.289 0.000 1.038 435 V CB -0.963 30.775 31.823 -0.141 0.000 0.651 435 V HN 1.102 nan 8.190 nan 0.000 0.450 436 S N -0.451 115.085 115.700 -0.273 0.000 2.447 436 S HA -0.206 4.271 4.470 0.012 0.000 0.233 436 S C 1.560 176.023 174.600 -0.229 0.000 1.006 436 S CA 1.437 59.508 58.200 -0.214 0.000 0.957 436 S CB -0.467 62.647 63.200 -0.143 0.000 0.773 436 S HN 0.588 nan 8.310 nan 0.000 0.507 437 D N 1.630 121.854 120.400 -0.293 0.000 2.310 437 D HA 0.055 4.702 4.640 0.012 0.000 0.212 437 D C 1.629 177.785 176.300 -0.241 0.000 0.965 437 D CA 0.594 54.440 54.000 -0.257 0.000 0.879 437 D CB -0.261 40.345 40.800 -0.323 0.000 0.921 437 D HN 0.472 nan 8.370 nan 0.000 0.510 438 L N -0.443 120.589 121.223 -0.319 0.000 2.465 438 L HA 0.109 4.456 4.340 0.012 0.000 0.224 438 L C 1.575 178.337 176.870 -0.180 0.000 1.145 438 L CA 0.339 54.998 54.840 -0.301 0.000 0.834 438 L CB -0.753 40.959 42.059 -0.579 0.000 0.944 438 L HN 0.075 nan 8.230 nan 0.000 0.451 439 G N 0.771 109.480 108.800 -0.152 0.000 2.553 439 G HA2 -0.334 3.633 3.960 0.012 0.000 0.242 439 G HA3 -0.334 3.633 3.960 0.012 0.000 0.242 439 G C -0.141 174.718 174.900 -0.067 0.000 1.277 439 G CA -0.039 45.010 45.100 -0.085 0.000 0.910 439 G HN 0.334 nan 8.290 nan 0.000 0.576 440 E N 0.600 120.695 120.200 -0.175 0.000 2.465 440 E HA 0.270 4.627 4.350 0.012 0.000 0.260 440 E C -0.527 175.790 176.600 -0.473 0.000 0.980 440 E CA 0.157 56.331 56.400 -0.377 0.000 0.927 440 E CB 0.378 29.685 29.700 -0.655 0.000 0.934 440 E HN 0.430 nan 8.360 nan 0.000 0.459 441 D N 4.411 124.606 120.400 -0.342 0.000 2.347 441 D HA 0.049 4.696 4.640 0.012 0.000 0.235 441 D C -0.233 175.792 176.300 -0.458 0.000 1.149 441 D CA -0.260 53.497 54.000 -0.405 0.000 0.850 441 D CB 0.248 40.921 40.800 -0.211 0.000 1.061 441 D HN 0.400 nan 8.370 nan 0.000 0.487 442 F N 2.147 121.985 119.950 -0.188 0.000 2.789 442 F HA 0.313 4.847 4.527 0.012 0.000 0.300 442 F C 1.595 177.373 175.800 -0.038 0.000 1.132 442 F CA 0.708 58.675 58.000 -0.055 0.000 1.404 442 F CB 0.131 39.166 39.000 0.060 0.000 1.114 442 F HN 0.545 nan 8.300 nan 0.000 0.584 443 G N -1.141 107.667 108.800 0.013 0.000 2.627 443 G HA2 -0.016 3.951 3.960 0.012 0.000 0.680 443 G HA3 -0.016 3.951 3.960 0.012 0.000 0.680 443 G C -0.124 174.769 174.900 -0.012 0.000 1.341 443 G CA -0.567 44.536 45.100 0.005 0.000 0.835 443 G HN 0.397 nan 8.290 nan 0.000 0.643 444 H N 0.978 119.938 119.070 -0.183 0.000 2.713 444 H HA -0.205 4.358 4.556 0.012 0.000 0.311 444 H C 0.961 176.087 175.328 -0.336 0.000 1.175 444 H CA 1.803 57.683 56.048 -0.280 0.000 1.143 444 H CB -0.729 28.840 29.762 -0.322 0.000 1.434 444 H HN 1.110 nan 8.280 nan 0.000 0.418 445 E N -1.688 118.247 120.200 -0.442 0.000 2.539 445 E HA -0.266 4.091 4.350 0.012 0.000 0.253 445 E C -0.529 175.800 176.600 -0.451 0.000 1.145 445 E CA 0.751 56.807 56.400 -0.572 0.000 0.738 445 E CB -1.244 28.237 29.700 -0.364 0.000 1.308 445 E HN 0.366 nan 8.360 nan 0.000 0.409 446 F N 1.462 121.112 119.950 -0.501 0.000 2.334 446 F HA 0.343 4.877 4.527 0.012 0.000 0.365 446 F C -0.326 175.374 175.800 -0.166 0.000 1.124 446 F CA -0.605 57.266 58.000 -0.215 0.000 1.166 446 F CB 0.228 39.162 39.000 -0.110 0.000 1.355 446 F HN -0.128 nan 8.300 nan 0.000 0.532 447 Y N 3.254 123.419 120.300 -0.224 0.000 2.432 447 Y HA 0.176 4.733 4.550 0.012 0.000 0.322 447 Y C 1.736 177.448 175.900 -0.314 0.000 1.246 447 Y CA -0.414 57.558 58.100 -0.214 0.000 1.268 447 Y CB 0.840 39.214 38.460 -0.143 0.000 1.276 447 Y HN 0.589 nan 8.280 nan 0.000 0.499 448 E N 1.233 121.384 120.200 -0.082 0.000 2.136 448 E HA -0.333 4.025 4.350 0.012 0.000 0.202 448 E C 2.012 178.456 176.600 -0.261 0.000 1.019 448 E CA 1.766 58.031 56.400 -0.225 0.000 0.819 448 E CB -0.090 29.495 29.700 -0.191 0.000 0.739 448 E HN 0.858 nan 8.360 nan 0.000 0.458 449 A N 0.755 123.492 122.820 -0.138 0.000 1.940 449 A HA -0.272 4.055 4.320 0.012 0.000 0.219 449 A C 2.032 179.512 177.584 -0.174 0.000 1.176 449 A CA 1.870 53.828 52.037 -0.132 0.000 0.631 449 A CB -0.542 18.387 19.000 -0.119 0.000 0.814 449 A HN 0.474 nan 8.150 nan 0.000 0.446 450 E N -0.810 119.261 120.200 -0.214 0.000 2.051 450 E HA -0.127 4.230 4.350 0.012 0.000 0.189 450 E C 1.905 178.361 176.600 -0.239 0.000 0.979 450 E CA 1.001 57.262 56.400 -0.231 0.000 0.803 450 E CB -0.195 29.418 29.700 -0.145 0.000 0.761 450 E HN 0.409 nan 8.360 nan 0.000 0.451 451 L N 1.746 122.657 121.223 -0.520 0.000 2.046 451 L HA -0.146 4.201 4.340 0.012 0.000 0.208 451 L C 2.301 178.997 176.870 -0.290 0.000 1.077 451 L CA 1.870 56.430 54.840 -0.466 0.000 0.747 451 L CB -0.426 41.118 42.059 -0.859 0.000 0.896 451 L HN 0.023 nan 8.230 nan 0.000 0.432 452 K N -1.675 118.520 120.400 -0.343 0.000 2.032 452 K HA -0.287 4.041 4.320 0.012 0.000 0.209 452 K C 2.301 178.890 176.600 -0.019 0.000 1.048 452 K CA 1.985 58.183 56.287 -0.148 0.000 0.927 452 K CB -0.513 31.908 32.500 -0.132 0.000 0.712 452 K HN 0.417 nan 8.250 nan 0.000 0.441 453 Y N 1.552 121.782 120.300 -0.116 0.000 2.165 453 Y HA -0.228 4.329 4.550 0.012 0.000 0.286 453 Y C 1.744 177.641 175.900 -0.005 0.000 1.155 453 Y CA 1.584 59.651 58.100 -0.056 0.000 1.164 453 Y CB -0.236 38.089 38.460 -0.225 0.000 0.978 453 Y HN 0.034 nan 8.280 nan 0.000 0.513 454 L N -1.251 119.969 121.223 -0.005 0.000 2.046 454 L HA -0.233 4.115 4.340 0.012 0.000 0.208 454 L C 2.363 179.219 176.870 -0.023 0.000 1.077 454 L CA 1.241 56.103 54.840 0.036 0.000 0.747 454 L CB -0.735 41.449 42.059 0.207 0.000 0.896 454 L HN 0.138 nan 8.230 nan 0.000 0.432 455 V N -0.354 119.583 119.914 0.039 0.000 2.307 455 V HA -0.268 3.859 4.120 0.012 0.000 0.245 455 V C 2.061 178.102 176.094 -0.089 0.000 1.045 455 V CA 1.858 64.212 62.300 0.090 0.000 1.024 455 V CB -0.488 31.542 31.823 0.344 0.000 0.651 455 V HN 0.420 nan 8.190 nan 0.000 0.449 456 D N -0.916 119.380 120.400 -0.174 0.000 2.144 456 D HA -0.125 4.523 4.640 0.012 0.000 0.200 456 D C 1.832 177.602 176.300 -0.885 0.000 0.978 456 D CA 1.630 55.347 54.000 -0.470 0.000 0.833 456 D CB -0.118 40.381 40.800 -0.501 0.000 0.961 456 D HN 0.634 nan 8.370 nan 0.000 0.470 457 H N -1.274 117.454 119.070 -0.570 0.000 3.170 457 H HA 0.291 4.854 4.556 0.012 0.000 0.264 457 H C 0.468 175.401 175.328 -0.658 0.000 1.113 457 H CA -0.030 55.603 56.048 -0.692 0.000 1.194 457 H CB 1.126 30.329 29.762 -0.932 0.000 1.553 457 H HN -0.018 nan 8.280 nan 0.000 0.538 458 E N -0.292 119.687 120.200 -0.368 0.000 2.758 458 E HA 0.003 4.360 4.350 0.012 0.000 0.215 458 E C -0.174 176.587 176.600 0.270 0.000 0.985 458 E CA -0.234 56.181 56.400 0.025 0.000 1.102 458 E CB 0.571 30.372 29.700 0.169 0.000 1.042 458 E HN 0.392 nan 8.360 nan 0.000 0.480 459 W N 0.500 121.802 121.300 0.002 0.000 4.233 459 W HA -0.224 4.443 4.660 0.011 0.000 0.328 459 W C -0.022 176.523 176.519 0.043 0.000 1.212 459 W CA 0.313 57.666 57.345 0.014 0.000 0.752 459 W CB -2.023 27.441 29.460 0.008 0.000 2.277 459 W HN -0.053 nan 8.180 nan 0.000 1.465 460 V N 1.832 121.868 119.914 0.204 0.000 2.572 460 V HA 0.078 4.205 4.120 0.012 0.000 0.291 460 V C 1.473 177.673 176.094 0.177 0.000 1.039 460 V CA 0.793 63.209 62.300 0.194 0.000 1.055 460 V CB 1.377 33.312 31.823 0.188 0.000 0.969 460 V HN 0.018 nan 8.190 nan 0.000 0.482 461 R N 3.283 123.882 120.500 0.164 0.000 2.383 461 R HA 0.339 4.686 4.340 0.012 0.000 0.205 461 R C 0.379 176.760 176.300 0.135 0.000 0.875 461 R CA -0.007 56.178 56.100 0.142 0.000 1.039 461 R CB 0.582 30.956 30.300 0.122 0.000 1.267 461 R HN 0.457 nan 8.270 nan 0.000 0.635 462 R N -0.617 119.962 120.500 0.132 0.000 2.837 462 R HA 0.521 4.868 4.340 0.012 0.000 0.271 462 R C 0.502 176.877 176.300 0.125 0.000 0.993 462 R CA -0.138 56.034 56.100 0.121 0.000 0.931 462 R CB 1.367 31.731 30.300 0.106 0.000 1.206 462 R HN -0.007 nan 8.270 nan 0.000 0.474 463 A N 0.906 123.793 122.820 0.112 0.000 1.908 463 A HA -0.203 4.125 4.320 0.012 0.000 0.218 463 A C 1.210 178.854 177.584 0.101 0.000 1.181 463 A CA 1.991 54.080 52.037 0.086 0.000 0.627 463 A CB -0.316 18.723 19.000 0.065 0.000 0.818 463 A HN 0.672 nan 8.150 nan 0.000 0.445 464 D N 0.339 120.837 120.400 0.163 0.000 2.149 464 D HA -0.128 4.520 4.640 0.012 0.000 0.198 464 D C 1.390 177.822 176.300 0.220 0.000 0.990 464 D CA 1.400 55.561 54.000 0.268 0.000 0.839 464 D CB -0.382 40.569 40.800 0.252 0.000 0.948 464 D HN 0.445 nan 8.370 nan 0.000 0.460 465 D N 0.287 120.786 120.400 0.164 0.000 2.116 465 D HA -0.160 4.487 4.640 0.012 0.000 0.193 465 D C 1.934 178.324 176.300 0.150 0.000 0.998 465 D CA 1.565 55.659 54.000 0.157 0.000 0.836 465 D CB -0.373 40.519 40.800 0.153 0.000 0.951 465 D HN 0.232 nan 8.370 nan 0.000 0.449 466 A N 0.041 122.935 122.820 0.123 0.000 1.930 466 A HA 0.047 4.374 4.320 0.012 0.000 0.215 466 A C 2.272 179.827 177.584 -0.049 0.000 1.176 466 A CA 0.557 52.664 52.037 0.118 0.000 0.632 466 A CB -0.366 18.736 19.000 0.171 0.000 0.819 466 A HN 0.188 nan 8.150 nan 0.000 0.445 467 L N -3.635 117.481 121.223 -0.178 0.000 2.477 467 L HA 0.057 4.405 4.340 0.012 0.000 0.220 467 L C 1.772 178.248 176.870 -0.657 0.000 1.106 467 L CA 0.345 54.868 54.840 -0.529 0.000 0.851 467 L CB -0.037 41.649 42.059 -0.622 0.000 0.994 467 L HN 0.626 nan 8.230 nan 0.000 0.462 468 W N -1.299 119.955 121.300 -0.075 0.000 2.661 468 W HA 0.197 4.864 4.660 0.012 0.000 0.288 468 W C 2.371 178.897 176.519 0.012 0.000 1.014 468 W CA -0.455 56.852 57.345 -0.064 0.000 1.396 468 W CB 0.656 30.092 29.460 -0.040 0.000 0.963 468 W HN -0.205 nan 8.180 nan 0.000 0.584 469 R N -0.389 120.247 120.500 0.227 0.000 2.191 469 R HA 0.140 4.488 4.340 0.012 0.000 0.187 469 R C 2.204 178.592 176.300 0.146 0.000 1.078 469 R CA -0.094 56.109 56.100 0.172 0.000 1.139 469 R CB -0.154 30.233 30.300 0.146 0.000 1.120 469 R HN -0.224 nan 8.270 nan 0.000 0.536 470 R N 0.847 121.441 120.500 0.157 0.000 2.091 470 R HA -0.039 4.309 4.340 0.012 0.000 0.238 470 R C 1.510 177.902 176.300 0.154 0.000 1.136 470 R CA 1.791 58.002 56.100 0.185 0.000 0.959 470 R CB -0.761 29.692 30.300 0.256 0.000 0.856 470 R HN 0.419 nan 8.270 nan 0.000 0.437 471 T N -2.699 111.927 114.554 0.121 0.000 2.693 471 T HA 0.480 4.837 4.350 0.012 0.000 0.278 471 T C 0.082 174.786 174.700 0.006 0.000 0.994 471 T CA -0.851 61.308 62.100 0.098 0.000 1.033 471 T CB 2.178 71.122 68.868 0.127 0.000 1.342 471 T HN -0.182 nan 8.240 nan 0.000 0.538 472 K N 0.615 120.992 120.400 -0.038 0.000 2.934 472 K HA 0.220 4.547 4.320 0.012 0.000 0.210 472 K C 1.180 177.564 176.600 -0.359 0.000 1.122 472 K CA -0.288 55.855 56.287 -0.240 0.000 1.033 472 K CB 0.883 33.300 32.500 -0.138 0.000 0.779 472 K HN 0.475 nan 8.250 nan 0.000 0.459 473 Q N -0.317 119.275 119.800 -0.347 0.000 2.364 473 Q HA -0.066 4.281 4.340 0.012 0.000 0.209 473 Q C 1.712 177.358 176.000 -0.590 0.000 0.977 473 Q CA 1.101 56.705 55.803 -0.332 0.000 0.885 473 Q CB -0.179 28.203 28.738 -0.593 0.000 0.941 473 Q HN 0.472 nan 8.270 nan 0.000 0.464 474 G N 0.516 108.608 108.800 -1.179 0.000 2.462 474 G HA2 -0.229 3.739 3.960 0.012 0.000 0.220 474 G HA3 -0.229 3.739 3.960 0.012 0.000 0.220 474 G C 1.339 175.577 174.900 -1.104 0.000 1.121 474 G CA 0.414 44.584 45.100 -1.551 0.000 0.758 474 G HN 0.214 nan 8.290 nan 0.000 0.559 475 M N -0.721 118.219 119.600 -1.099 0.000 2.374 475 M HA 0.078 4.565 4.480 0.012 0.000 0.264 475 M C 1.893 177.718 176.300 -0.790 0.000 1.067 475 M CA 0.571 55.291 55.300 -0.966 0.000 1.103 475 M CB -0.676 31.056 32.600 -1.447 0.000 1.402 475 M HN 0.546 nan 8.290 nan 0.000 0.444 476 W N -0.931 120.102 121.300 -0.445 0.000 2.866 476 W HA 0.207 4.874 4.660 0.012 0.000 0.258 476 W C 0.029 176.381 176.519 -0.277 0.000 1.183 476 W CA -0.507 56.597 57.345 -0.402 0.000 1.451 476 W CB 0.085 29.075 29.460 -0.783 0.000 0.959 476 W HN -0.019 nan 8.180 nan 0.000 0.622 477 L N 2.856 124.034 121.223 -0.076 0.000 2.416 477 L HA 0.001 4.348 4.340 0.012 0.000 0.272 477 L C 0.678 177.525 176.870 -0.038 0.000 1.161 477 L CA 0.285 55.092 54.840 -0.056 0.000 0.845 477 L CB -0.208 41.784 42.059 -0.112 0.000 1.119 477 L HN -0.002 nan 8.230 nan 0.000 0.464 478 N N 2.324 121.027 118.700 0.004 0.000 2.327 478 N HA 0.309 5.056 4.740 0.012 0.000 0.257 478 N C 0.811 176.338 175.510 0.030 0.000 1.281 478 N CA 0.107 53.168 53.050 0.019 0.000 0.942 478 N CB 0.233 38.738 38.487 0.030 0.000 1.199 478 N HN 0.544 nan 8.380 nan 0.000 0.532 479 A N -0.470 122.375 122.820 0.042 0.000 1.902 479 A HA -0.184 4.143 4.320 0.012 0.000 0.217 479 A C 1.540 179.158 177.584 0.056 0.000 1.181 479 A CA 1.753 53.822 52.037 0.052 0.000 0.623 479 A CB -0.912 18.120 19.000 0.054 0.000 0.818 479 A HN 0.751 nan 8.150 nan 0.000 0.443 480 D N -0.444 119.989 120.400 0.055 0.000 2.117 480 D HA -0.142 4.506 4.640 0.012 0.000 0.197 480 D C 2.236 178.584 176.300 0.080 0.000 0.987 480 D CA 1.513 55.552 54.000 0.065 0.000 0.829 480 D CB -0.395 40.440 40.800 0.059 0.000 0.961 480 D HN 0.637 nan 8.370 nan 0.000 0.460 481 Q N 0.056 119.901 119.800 0.075 0.000 2.119 481 Q HA -0.111 4.236 4.340 0.012 0.000 0.201 481 Q C 2.225 178.274 176.000 0.082 0.000 0.972 481 Q CA 0.908 56.771 55.803 0.100 0.000 0.847 481 Q CB -0.034 28.755 28.738 0.085 0.000 0.903 481 Q HN 0.428 nan 8.270 nan 0.000 0.433 482 Q N -0.217 119.608 119.800 0.041 0.000 2.119 482 Q HA -0.113 4.234 4.340 0.012 0.000 0.201 482 Q C 2.235 178.266 176.000 0.052 0.000 0.972 482 Q CA 1.191 57.005 55.803 0.018 0.000 0.847 482 Q CB -0.143 28.607 28.738 0.020 0.000 0.903 482 Q HN 0.208 nan 8.270 nan 0.000 0.433 483 S N 0.780 116.523 115.700 0.072 0.000 2.370 483 S HA -0.213 4.264 4.470 0.012 0.000 0.226 483 S C 1.960 176.627 174.600 0.113 0.000 1.033 483 S CA 1.447 59.699 58.200 0.087 0.000 1.011 483 S CB -0.048 63.201 63.200 0.081 0.000 0.852 483 S HN 0.192 nan 8.310 nan 0.000 0.457 484 R N 0.995 121.580 120.500 0.141 0.000 2.091 484 R HA -0.004 4.343 4.340 0.012 0.000 0.238 484 R C 2.040 178.466 176.300 0.211 0.000 1.136 484 R CA 1.964 58.196 56.100 0.219 0.000 0.959 484 R CB -1.229 29.248 30.300 0.295 0.000 0.856 484 R HN 0.348 nan 8.270 nan 0.000 0.437 485 V N 0.228 120.173 119.914 0.051 0.000 2.332 485 V HA -0.272 3.855 4.120 0.012 0.000 0.248 485 V C 2.199 178.327 176.094 0.056 0.000 1.055 485 V CA 2.294 64.500 62.300 -0.156 0.000 1.038 485 V CB -0.601 31.101 31.823 -0.202 0.000 0.651 485 V HN 0.400 nan 8.190 nan 0.000 0.450 486 S N -0.982 114.772 115.700 0.090 0.000 2.382 486 S HA -0.282 4.196 4.470 0.012 0.000 0.228 486 S C 1.977 176.666 174.600 0.147 0.000 1.027 486 S CA 1.792 60.062 58.200 0.116 0.000 0.991 486 S CB -0.302 62.956 63.200 0.096 0.000 0.823 486 S HN 0.711 nan 8.310 nan 0.000 0.469 487 Q N -0.468 119.429 119.800 0.163 0.000 2.079 487 Q HA -0.167 4.181 4.340 0.012 0.000 0.200 487 Q C 1.920 178.042 176.000 0.204 0.000 0.974 487 Q CA 1.435 57.335 55.803 0.162 0.000 0.840 487 Q CB -0.248 28.588 28.738 0.164 0.000 0.898 487 Q HN 0.707 nan 8.270 nan 0.000 0.430 488 W N 0.704 122.066 121.300 0.103 0.000 2.363 488 W HA -0.172 4.495 4.660 0.012 0.000 0.296 488 W C 1.505 178.091 176.519 0.111 0.000 1.212 488 W CA 1.316 58.739 57.345 0.130 0.000 1.260 488 W CB -0.034 29.526 29.460 0.166 0.000 1.131 488 W HN 0.163 nan 8.180 nan 0.000 0.530 489 L N -0.775 120.684 121.223 0.394 0.000 2.072 489 L HA -0.219 4.128 4.340 0.012 0.000 0.205 489 L C 2.311 179.246 176.870 0.109 0.000 1.079 489 L CA 0.982 56.007 54.840 0.309 0.000 0.752 489 L CB -1.193 41.030 42.059 0.274 0.000 0.906 489 L HN -0.176 nan 8.230 nan 0.000 0.436 490 V N 0.055 120.018 119.914 0.081 0.000 2.282 490 V HA -0.328 3.799 4.120 0.012 0.000 0.249 490 V C 2.366 178.439 176.094 -0.034 0.000 1.057 490 V CA 2.024 64.341 62.300 0.029 0.000 1.032 490 V CB -0.506 31.340 31.823 0.038 0.000 0.645 490 V HN 0.463 nan 8.190 nan 0.000 0.447 491 E N -1.097 119.056 120.200 -0.080 0.000 2.017 491 E HA -0.251 4.106 4.350 0.012 0.000 0.193 491 E C 2.172 178.645 176.600 -0.212 0.000 0.997 491 E CA 1.805 58.114 56.400 -0.151 0.000 0.804 491 E CB -0.324 29.257 29.700 -0.198 0.000 0.757 491 E HN 0.683 nan 8.360 nan 0.000 0.448 492 Y N 1.473 121.449 120.300 -0.539 0.000 2.145 492 Y HA -0.229 4.329 4.550 0.012 0.000 0.286 492 Y C 2.576 178.321 175.900 -0.258 0.000 1.145 492 Y CA 2.005 59.773 58.100 -0.553 0.000 1.148 492 Y CB -0.501 37.369 38.460 -0.984 0.000 0.981 492 Y HN 0.101 nan 8.280 nan 0.000 0.507 493 T N -2.865 111.593 114.554 -0.160 0.000 3.081 493 T HA 0.004 4.361 4.350 0.012 0.000 0.255 493 T C 1.495 176.112 174.700 -0.139 0.000 1.113 493 T CA 1.022 63.028 62.100 -0.156 0.000 1.082 493 T CB -0.035 68.831 68.868 -0.003 0.000 0.939 493 T HN 0.403 nan 8.240 nan 0.000 0.506 494 Q N 0.675 120.401 119.800 -0.123 0.000 2.392 494 Q HA 0.229 4.576 4.340 0.012 0.000 0.219 494 Q C 0.758 176.695 176.000 -0.104 0.000 0.895 494 Q CA 0.156 55.906 55.803 -0.088 0.000 0.929 494 Q CB 0.450 29.157 28.738 -0.051 0.000 1.077 494 Q HN 0.756 nan 8.270 nan 0.000 0.532 495 Q N -0.404 119.311 119.800 -0.142 0.000 2.534 495 Q HA 0.240 4.587 4.340 0.012 0.000 0.290 495 Q C -1.141 174.746 176.000 -0.189 0.000 0.991 495 Q CA -0.905 54.815 55.803 -0.137 0.000 0.783 495 Q CB 0.979 29.661 28.738 -0.094 0.000 1.470 495 Q HN 0.195 nan 8.270 nan 0.000 0.406 496 R N 0.174 120.577 120.500 -0.161 0.000 3.251 496 R HA -0.234 4.114 4.340 0.012 0.000 0.249 496 R C -1.314 174.787 176.300 -0.332 0.000 0.949 496 R CA 1.558 57.554 56.100 -0.174 0.000 0.645 496 R CB -1.817 28.417 30.300 -0.110 0.000 1.065 496 R HN 0.791 nan 8.270 nan 0.000 0.452 497 L N -0.921 120.097 121.223 -0.341 0.000 1.589 497 L HA 0.195 4.542 4.340 0.012 0.000 0.094 497 L C -0.447 176.294 176.870 -0.214 0.000 1.503 497 L CA 0.920 55.560 54.840 -0.333 0.000 1.083 497 L CB -0.107 41.601 42.059 -0.584 0.000 2.178 497 L HN 0.234 nan 8.230 nan 0.000 0.449 498 S N 2.610 118.181 115.700 -0.214 0.000 2.885 498 S HA 0.106 4.583 4.470 0.012 0.000 0.334 498 S C 0.093 174.623 174.600 -0.117 0.000 1.224 498 S CA 0.130 58.249 58.200 -0.135 0.000 1.080 498 S CB -0.106 63.023 63.200 -0.120 0.000 0.801 498 S HN 0.264 nan 8.310 nan 0.000 0.510 499 L N 3.859 125.032 121.223 -0.083 0.000 2.719 499 L HA 0.583 4.930 4.340 0.012 0.000 0.236 499 L C 0.292 177.127 176.870 -0.059 0.000 1.285 499 L CA 0.401 55.197 54.840 -0.073 0.000 1.222 499 L CB -1.288 40.736 42.059 -0.057 0.000 1.493 499 L HN 0.892 nan 8.230 nan 0.000 0.415 500 A N -0.510 122.272 122.820 -0.065 0.000 2.517 500 A HA 0.692 5.019 4.320 0.012 0.000 0.296 500 A C -0.211 177.341 177.584 -0.053 0.000 0.983 500 A CA -0.024 51.982 52.037 -0.051 0.000 0.634 500 A CB 0.313 19.289 19.000 -0.040 0.000 1.341 500 A HN 0.224 nan 8.150 nan 0.000 0.438 501 S N 0.000 115.674 115.700 -0.043 0.000 2.498 501 S HA 0.000 4.477 4.470 0.012 0.000 0.327 501 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 501 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 501 S HN 0.000 nan 8.310 nan 0.000 0.517