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 3a3f_1_B DATA FIRST_RESID 27 DATA SEQUENCE MINVSDLTQK LPEGSNAGVI AKNINQNQII ADYNGSTFML PASTQKVFTA DATA SEQUENCE VAAKLALGDQ FQFETALLSN GKIQNGNLDG NLIVSFTGDP DLTRGQLYSL DATA SEQUENCE LAELKKQGIK KINGDLVLDT SVFSSHDRGL GWIWNDLTMc FNSPPAAANI DATA SEQUENCE DNNcFYAELD ANKNPGEIVK INVPAQFPIQ VFGQVYVADS NEAPYcQLDV DATA SEQUENCE VVHDNNRYQV KGcLARQYKP FGLSFAVQNT DAYAAAIIQR QLRKLGIEFN DATA SEQUENCE GKVLLPQKPQ QGQLLAKHLS KPLPDLLKKM MKKSDNQIAD SLFRAVAFNY DATA SEQUENCE YKRPASFQLG TLAVKSILQK QGIRFGNSIL ADGSGLSRHN LVAPKTMLSV DATA SEQUENCE LEYIAKNEDK LHLMETFPIA GVDGTISGRG GLISPPLVKN VIAKTGSLKG DATA SEQUENCE VYNLAGFMTN ARGEKVAFVQ FINGYSTGDL ESKTKRAPLV QFERNLYNEL DATA SEQUENCE YKY 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.236 176.300 -0.106 0.000 1.140 27 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 27 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 28 I N 2.128 122.494 120.570 -0.339 0.000 2.815 28 I HA -0.078 4.029 4.170 -0.106 0.000 0.291 28 I C 0.776 176.824 176.117 -0.115 0.000 1.209 28 I CA 0.306 61.486 61.300 -0.200 0.000 1.431 28 I CB 0.073 37.894 38.000 -0.298 0.000 1.351 28 I HN 0.483 nan 8.210 nan 0.000 0.585 29 N N 5.897 124.548 118.700 -0.082 0.000 2.807 29 N HA 0.091 4.767 4.740 -0.106 0.000 0.259 29 N C 0.658 176.085 175.510 -0.138 0.000 1.149 29 N CA -0.022 52.985 53.050 -0.071 0.000 1.042 29 N CB 0.784 39.247 38.487 -0.039 0.000 1.367 29 N HN 0.444 nan 8.380 nan 0.000 0.516 30 V N 1.714 121.512 119.914 -0.193 0.000 2.427 30 V HA -0.182 3.874 4.120 -0.106 0.000 0.248 30 V C 2.360 178.177 176.094 -0.462 0.000 1.051 30 V CA 1.432 63.531 62.300 -0.335 0.000 1.048 30 V CB -0.690 30.910 31.823 -0.371 0.000 0.666 30 V HN 0.583 nan 8.190 nan 0.000 0.456 31 S N 0.193 115.625 115.700 -0.447 0.000 2.369 31 S HA -0.309 4.098 4.470 -0.106 0.000 0.225 31 S C 1.808 176.329 174.600 -0.130 0.000 1.043 31 S CA 2.256 60.295 58.200 -0.270 0.000 1.074 31 S CB -0.529 62.684 63.200 0.021 0.000 0.962 31 S HN 0.673 nan 8.310 nan 0.000 0.433 32 D N 1.043 121.393 120.400 -0.082 0.000 2.149 32 D HA -0.116 4.460 4.640 -0.106 0.000 0.194 32 D C 1.936 178.213 176.300 -0.039 0.000 1.001 32 D CA 1.090 55.061 54.000 -0.047 0.000 0.849 32 D CB -0.546 40.230 40.800 -0.041 0.000 0.939 32 D HN 0.393 nan 8.370 nan 0.000 0.449 33 L N 0.567 121.752 121.223 -0.064 0.000 2.083 33 L HA -0.141 4.135 4.340 -0.106 0.000 0.209 33 L C 2.474 179.465 176.870 0.201 0.000 1.083 33 L CA 1.564 56.407 54.840 0.005 0.000 0.752 33 L CB -0.772 41.199 42.059 -0.147 0.000 0.899 33 L HN 0.156 nan 8.230 nan 0.000 0.433 34 T N -3.720 110.905 114.554 0.118 0.000 3.113 34 T HA -0.114 4.172 4.350 -0.106 0.000 0.263 34 T C 1.609 176.318 174.700 0.015 0.000 1.143 34 T CA 0.353 62.484 62.100 0.052 0.000 1.090 34 T CB -0.151 68.673 68.868 -0.073 0.000 0.922 34 T HN 0.331 nan 8.240 nan 0.000 0.521 35 Q N 1.710 121.526 119.800 0.026 0.000 2.291 35 Q HA -0.077 4.200 4.340 -0.106 0.000 0.206 35 Q C 2.161 178.171 176.000 0.016 0.000 0.976 35 Q CA 1.100 56.911 55.803 0.014 0.000 0.875 35 Q CB -0.296 28.448 28.738 0.010 0.000 0.927 35 Q HN 0.807 nan 8.270 nan 0.000 0.450 36 K N 0.032 120.463 120.400 0.052 0.000 2.444 36 K HA 0.126 4.383 4.320 -0.106 0.000 0.193 36 K C 0.774 177.391 176.600 0.028 0.000 1.024 36 K CA 0.001 56.318 56.287 0.050 0.000 1.077 36 K CB 0.232 32.783 32.500 0.084 0.000 0.833 36 K HN 0.110 nan 8.250 nan 0.000 0.517 37 L N 2.274 123.488 121.223 -0.014 0.000 2.456 37 L HA 0.280 4.556 4.340 -0.106 0.000 0.257 37 L C -2.146 174.642 176.870 -0.136 0.000 1.162 37 L CA -2.423 52.364 54.840 -0.087 0.000 0.808 37 L CB 0.534 42.474 42.059 -0.197 0.000 1.136 37 L HN -0.088 nan 8.230 nan 0.000 0.466 38 P HA 0.026 nan 4.420 nan 0.000 0.271 38 P C -0.657 176.529 177.300 -0.190 0.000 1.216 38 P CA -0.312 62.615 63.100 -0.287 0.000 0.776 38 P CB 0.430 31.797 31.700 -0.554 0.000 0.881 39 E N 1.549 121.672 120.200 -0.128 0.000 2.534 39 E HA 0.032 4.318 4.350 -0.106 0.000 0.264 39 E C 1.225 177.778 176.600 -0.080 0.000 0.981 39 E CA 1.304 57.655 56.400 -0.082 0.000 0.948 39 E CB -0.253 29.411 29.700 -0.060 0.000 0.934 39 E HN 0.782 nan 8.360 nan 0.000 0.459 40 G N 2.887 111.659 108.800 -0.048 0.000 2.234 40 G HA2 -0.345 3.552 3.960 -0.106 0.000 0.260 40 G HA3 -0.345 3.552 3.960 -0.106 0.000 0.260 40 G C 0.282 175.166 174.900 -0.027 0.000 0.987 40 G CA 0.544 45.624 45.100 -0.034 0.000 0.625 40 G HN 0.796 nan 8.290 nan 0.000 0.532 41 S N -0.299 115.374 115.700 -0.046 0.000 2.614 41 S HA 0.621 5.027 4.470 -0.106 0.000 0.265 41 S C -0.208 174.404 174.600 0.020 0.000 1.303 41 S CA 0.115 58.309 58.200 -0.010 0.000 1.000 41 S CB 2.025 65.213 63.200 -0.021 0.000 0.935 41 S HN 0.700 nan 8.310 nan 0.000 0.551 42 N N -0.539 118.192 118.700 0.052 0.000 2.295 42 N HA 0.635 5.311 4.740 -0.106 0.000 0.293 42 N C -1.388 174.186 175.510 0.108 0.000 1.040 42 N CA -0.377 52.719 53.050 0.077 0.000 0.840 42 N CB 1.976 40.505 38.487 0.069 0.000 1.468 42 N HN 0.980 nan 8.380 nan 0.000 0.478 43 A N 1.349 124.271 122.820 0.169 0.000 2.350 43 A HA 0.833 5.089 4.320 -0.106 0.000 0.324 43 A C -0.130 177.636 177.584 0.303 0.000 1.118 43 A CA -0.541 51.618 52.037 0.203 0.000 0.783 43 A CB 1.076 20.141 19.000 0.109 0.000 1.236 43 A HN 0.633 nan 8.150 nan 0.000 0.457 44 G N 0.280 109.250 108.800 0.284 0.000 2.557 44 G HA2 0.572 4.468 3.960 -0.106 0.000 0.310 44 G HA3 0.572 4.468 3.960 -0.106 0.000 0.310 44 G C -1.334 173.682 174.900 0.193 0.000 1.328 44 G CA -0.368 44.879 45.100 0.246 0.000 0.945 44 G HN 0.923 nan 8.290 nan 0.000 0.494 45 V N 3.681 123.720 119.914 0.209 0.000 2.686 45 V HA 0.617 4.674 4.120 -0.106 0.000 0.306 45 V C -0.558 175.580 176.094 0.074 0.000 1.065 45 V CA -0.724 61.652 62.300 0.128 0.000 0.894 45 V CB 1.854 33.765 31.823 0.147 0.000 1.004 45 V HN 0.773 nan 8.190 nan 0.000 0.424 46 I N 3.067 123.647 120.570 0.017 0.000 2.752 46 I HA 0.872 4.978 4.170 -0.106 0.000 0.295 46 I C -0.844 175.284 176.117 0.018 0.000 1.219 46 I CA -0.462 60.840 61.300 0.004 0.000 1.030 46 I CB 2.144 40.134 38.000 -0.016 0.000 1.259 46 I HN 0.808 nan 8.210 nan 0.000 0.423 47 A N 6.797 129.623 122.820 0.009 0.000 2.520 47 A HA 0.646 4.902 4.320 -0.106 0.000 0.298 47 A C -1.631 175.961 177.584 0.013 0.000 1.051 47 A CA -0.682 51.381 52.037 0.043 0.000 0.690 47 A CB 1.950 20.986 19.000 0.060 0.000 1.281 47 A HN 0.610 nan 8.150 nan 0.000 0.402 48 K N 2.029 122.449 120.400 0.034 0.000 2.426 48 K HA 0.260 4.516 4.320 -0.106 0.000 0.254 48 K C -0.992 175.641 176.600 0.055 0.000 0.936 48 K CA -0.666 55.639 56.287 0.031 0.000 0.801 48 K CB 1.105 33.622 32.500 0.029 0.000 1.139 48 K HN 0.745 nan 8.250 nan 0.000 0.424 49 N N 5.735 124.466 118.700 0.053 0.000 2.400 49 N HA 0.025 4.701 4.740 -0.106 0.000 0.267 49 N C 0.907 176.449 175.510 0.054 0.000 1.208 49 N CA 0.200 53.288 53.050 0.063 0.000 0.951 49 N CB 0.293 38.823 38.487 0.072 0.000 1.227 49 N HN 0.669 nan 8.380 nan 0.000 0.488 50 I N 2.972 123.578 120.570 0.060 0.000 2.252 50 I HA -0.283 3.823 4.170 -0.106 0.000 0.245 50 I C 2.032 178.166 176.117 0.029 0.000 1.102 50 I CA 0.736 62.065 61.300 0.048 0.000 1.385 50 I CB -0.177 37.856 38.000 0.055 0.000 1.064 50 I HN 0.571 nan 8.210 nan 0.000 0.414 51 N N 0.644 119.359 118.700 0.024 0.000 2.036 51 N HA -0.215 4.462 4.740 -0.106 0.000 0.195 51 N C 1.507 177.026 175.510 0.015 0.000 1.037 51 N CA 1.246 54.304 53.050 0.013 0.000 0.855 51 N CB -0.174 38.318 38.487 0.008 0.000 1.033 51 N HN 0.444 nan 8.380 nan 0.000 0.423 52 Q N 0.902 120.716 119.800 0.022 0.000 2.403 52 Q HA 0.012 4.288 4.340 -0.106 0.000 0.203 52 Q C -0.151 175.864 176.000 0.025 0.000 0.932 52 Q CA -0.136 55.681 55.803 0.023 0.000 0.945 52 Q CB -0.491 28.265 28.738 0.030 0.000 1.045 52 Q HN 0.287 nan 8.270 nan 0.000 0.511 53 N N 1.782 120.497 118.700 0.026 0.000 2.699 53 N HA -0.234 4.442 4.740 -0.106 0.000 0.256 53 N C -1.030 174.497 175.510 0.029 0.000 0.993 53 N CA 0.585 53.651 53.050 0.027 0.000 0.759 53 N CB -0.542 37.957 38.487 0.021 0.000 0.906 53 N HN 0.170 nan 8.380 nan 0.000 0.541 54 Q N 0.564 120.385 119.800 0.036 0.000 2.323 54 Q HA 0.529 4.806 4.340 -0.106 0.000 0.271 54 Q C -0.770 175.250 176.000 0.032 0.000 1.048 54 Q CA -0.784 55.043 55.803 0.040 0.000 0.792 54 Q CB 0.928 29.701 28.738 0.060 0.000 1.280 54 Q HN 0.279 nan 8.270 nan 0.000 0.441 55 I N 6.415 126.996 120.570 0.019 0.000 2.471 55 I HA 0.087 4.193 4.170 -0.106 0.000 0.286 55 I C 1.012 177.111 176.117 -0.030 0.000 1.079 55 I CA 0.324 61.622 61.300 -0.003 0.000 1.398 55 I CB 0.475 38.472 38.000 -0.004 0.000 1.403 55 I HN 0.864 nan 8.210 nan 0.000 0.530 56 I N 2.785 123.301 120.570 -0.091 0.000 4.154 56 I HA 0.569 4.675 4.170 -0.106 0.000 0.334 56 I C 0.398 176.305 176.117 -0.349 0.000 1.371 56 I CA -0.155 60.985 61.300 -0.267 0.000 1.110 56 I CB 0.689 38.473 38.000 -0.360 0.000 1.085 56 I HN 0.449 nan 8.210 nan 0.000 0.398 57 A N 1.070 123.783 122.820 -0.179 0.000 2.465 57 A HA 0.674 4.930 4.320 -0.106 0.000 0.292 57 A C -1.900 175.660 177.584 -0.040 0.000 1.041 57 A CA -0.296 51.661 52.037 -0.133 0.000 0.718 57 A CB 1.429 20.335 19.000 -0.157 0.000 1.266 57 A HN 0.185 nan 8.150 nan 0.000 0.403 58 D N 1.087 121.494 120.400 0.011 0.000 2.375 58 D HA 0.433 5.009 4.640 -0.106 0.000 0.241 58 D C -2.088 174.285 176.300 0.120 0.000 1.361 58 D CA 0.225 54.252 54.000 0.044 0.000 0.995 58 D CB 0.783 41.591 40.800 0.014 0.000 1.312 58 D HN 0.430 nan 8.370 nan 0.000 0.576 59 Y N 3.689 123.981 120.300 -0.014 0.000 2.332 59 Y HA 0.257 4.743 4.550 -0.107 0.000 0.325 59 Y C 0.053 175.963 175.900 0.016 0.000 1.054 59 Y CA -0.797 57.305 58.100 0.003 0.000 1.119 59 Y CB 0.838 39.307 38.460 0.015 0.000 1.168 59 Y HN 0.241 nan 8.280 nan 0.000 0.439 60 N N 2.873 121.361 118.700 -0.354 0.000 2.710 60 N HA -0.218 4.459 4.740 -0.106 0.000 0.249 60 N C 1.158 176.633 175.510 -0.059 0.000 1.059 60 N CA 1.228 54.148 53.050 -0.217 0.000 0.720 60 N CB -0.873 37.474 38.487 -0.232 0.000 0.983 60 N HN 1.018 nan 8.380 nan 0.000 0.544 61 G N -1.070 107.707 108.800 -0.039 0.000 2.471 61 G HA2 -0.127 3.769 3.960 -0.106 0.000 0.219 61 G HA3 -0.127 3.769 3.960 -0.106 0.000 0.219 61 G C 1.236 176.128 174.900 -0.014 0.000 1.125 61 G CA 0.942 46.038 45.100 -0.007 0.000 0.775 61 G HN 0.405 nan 8.290 nan 0.000 0.548 62 S N -0.103 115.565 115.700 -0.053 0.000 2.540 62 S HA 0.145 4.551 4.470 -0.106 0.000 0.218 62 S C 0.719 175.222 174.600 -0.161 0.000 0.977 62 S CA -0.232 57.911 58.200 -0.096 0.000 0.918 62 S CB 0.483 63.612 63.200 -0.119 0.000 0.806 62 S HN 0.239 nan 8.310 nan 0.000 0.496 63 T N 3.571 118.076 114.554 -0.080 0.000 2.814 63 T HA 0.285 4.571 4.350 -0.106 0.000 0.297 63 T C -0.160 174.584 174.700 0.073 0.000 0.956 63 T CA -0.134 61.929 62.100 -0.063 0.000 1.123 63 T CB -0.105 68.765 68.868 0.003 0.000 0.902 63 T HN 0.045 nan 8.240 nan 0.000 0.528 64 F N 3.880 123.887 119.950 0.095 0.000 2.578 64 F HA 0.299 4.762 4.527 -0.106 0.000 0.376 64 F C 0.778 176.633 175.800 0.092 0.000 1.085 64 F CA -0.228 57.838 58.000 0.110 0.000 1.260 64 F CB -0.292 38.754 39.000 0.076 0.000 1.095 64 F HN 0.389 nan 8.300 nan 0.000 0.573 65 M N 2.689 122.461 119.600 0.288 0.000 2.779 65 M HA 0.443 4.859 4.480 -0.106 0.000 0.277 65 M C -1.206 175.033 176.300 -0.102 0.000 1.284 65 M CA -0.975 54.380 55.300 0.092 0.000 0.801 65 M CB 2.090 34.769 32.600 0.132 0.000 1.712 65 M HN 0.162 nan 8.290 nan 0.000 0.453 66 L N 2.953 124.061 121.223 -0.191 0.000 2.278 66 L HA 0.280 4.556 4.340 -0.106 0.000 0.287 66 L C -1.606 174.964 176.870 -0.501 0.000 1.072 66 L CA -1.295 53.397 54.840 -0.247 0.000 0.819 66 L CB 0.749 42.703 42.059 -0.174 0.000 1.176 66 L HN 0.392 nan 8.230 nan 0.000 0.435 67 P HA 0.011 nan 4.420 nan 0.000 0.240 67 P C 0.782 177.892 177.300 -0.317 0.000 1.190 67 P CA 0.737 63.425 63.100 -0.686 0.000 0.781 67 P CB 0.577 32.095 31.700 -0.304 0.000 0.931 68 A N 0.711 123.384 122.820 -0.245 0.000 5.684 68 A HA -0.268 3.988 4.320 -0.106 0.000 0.306 68 A C 1.727 179.224 177.584 -0.145 0.000 1.885 68 A CA 1.700 53.619 52.037 -0.197 0.000 0.721 68 A CB -2.364 16.512 19.000 -0.206 0.000 1.295 68 A HN 0.189 nan 8.150 nan 0.000 0.386 69 S N 0.360 115.983 115.700 -0.129 0.000 2.603 69 S HA 0.056 4.463 4.470 -0.106 0.000 0.229 69 S C 1.798 176.356 174.600 -0.071 0.000 0.972 69 S CA 1.632 59.773 58.200 -0.098 0.000 0.935 69 S CB -0.776 62.371 63.200 -0.090 0.000 0.769 69 S HN 1.496 nan 8.310 nan 0.000 0.536 70 T N -0.534 113.992 114.554 -0.047 0.000 3.035 70 T HA -0.088 4.198 4.350 -0.106 0.000 0.268 70 T C 1.600 176.224 174.700 -0.126 0.000 1.109 70 T CA 0.896 62.978 62.100 -0.030 0.000 1.119 70 T CB -0.317 68.618 68.868 0.111 0.000 0.900 70 T HN 0.341 nan 8.240 nan 0.000 0.503 71 Q N 1.552 121.293 119.800 -0.098 0.000 2.197 71 Q HA -0.137 4.139 4.340 -0.106 0.000 0.207 71 Q C 2.083 178.041 176.000 -0.071 0.000 0.984 71 Q CA 1.587 57.349 55.803 -0.069 0.000 0.869 71 Q CB -0.416 28.344 28.738 0.036 0.000 0.906 71 Q HN 0.591 nan 8.270 nan 0.000 0.426 72 K N -0.875 119.480 120.400 -0.074 0.000 2.360 72 K HA -0.101 4.155 4.320 -0.106 0.000 0.201 72 K C 1.784 178.351 176.600 -0.055 0.000 1.046 72 K CA 1.013 57.276 56.287 -0.040 0.000 0.945 72 K CB 0.075 32.540 32.500 -0.058 0.000 0.750 72 K HN 0.096 nan 8.250 nan 0.000 0.464 73 V N 0.854 120.678 119.914 -0.150 0.000 2.287 73 V HA -0.262 3.794 4.120 -0.106 0.000 0.248 73 V C 1.877 177.986 176.094 0.025 0.000 1.053 73 V CA 1.752 63.978 62.300 -0.123 0.000 1.027 73 V CB -0.577 31.123 31.823 -0.205 0.000 0.646 73 V HN 0.154 nan 8.190 nan 0.000 0.447 74 F N 1.097 121.121 119.950 0.124 0.000 2.095 74 F HA -0.188 4.275 4.527 -0.106 0.000 0.298 74 F C 2.658 178.525 175.800 0.112 0.000 1.104 74 F CA 1.891 59.979 58.000 0.147 0.000 1.232 74 F CB -1.874 37.233 39.000 0.179 0.000 0.987 74 F HN 0.116 nan 8.300 nan 0.000 0.475 75 T N -0.066 114.656 114.554 0.281 0.000 2.821 75 T HA -0.115 4.171 4.350 -0.106 0.000 0.267 75 T C 2.300 177.081 174.700 0.135 0.000 1.046 75 T CA 1.203 63.432 62.100 0.215 0.000 1.139 75 T CB -0.696 68.283 68.868 0.185 0.000 0.871 75 T HN 0.285 nan 8.240 nan 0.000 0.454 76 A N 1.051 123.934 122.820 0.104 0.000 1.902 76 A HA -0.051 4.205 4.320 -0.106 0.000 0.217 76 A C 2.574 180.217 177.584 0.098 0.000 1.181 76 A CA 1.369 53.452 52.037 0.076 0.000 0.623 76 A CB -0.963 18.056 19.000 0.032 0.000 0.818 76 A HN 0.367 nan 8.150 nan 0.000 0.443 77 V N -0.385 119.612 119.914 0.138 0.000 2.379 77 V HA -0.165 3.891 4.120 -0.106 0.000 0.245 77 V C 3.033 179.180 176.094 0.087 0.000 1.044 77 V CA 1.740 64.133 62.300 0.155 0.000 1.036 77 V CB -1.138 30.813 31.823 0.213 0.000 0.664 77 V HN 0.605 nan 8.190 nan 0.000 0.453 78 A N 0.115 122.971 122.820 0.060 0.000 1.902 78 A HA -0.111 4.145 4.320 -0.106 0.000 0.217 78 A C 2.430 179.971 177.584 -0.073 0.000 1.181 78 A CA 2.077 54.092 52.037 -0.037 0.000 0.623 78 A CB -0.781 18.183 19.000 -0.060 0.000 0.818 78 A HN 0.548 nan 8.150 nan 0.000 0.443 79 A N -0.211 122.585 122.820 -0.039 0.000 1.865 79 A HA -0.177 4.079 4.320 -0.106 0.000 0.217 79 A C 2.133 179.684 177.584 -0.054 0.000 1.191 79 A CA 1.897 53.884 52.037 -0.083 0.000 0.623 79 A CB -0.470 18.505 19.000 -0.042 0.000 0.826 79 A HN 0.342 nan 8.150 nan 0.000 0.444 80 K N -0.277 120.131 120.400 0.013 0.000 2.034 80 K HA -0.158 4.098 4.320 -0.106 0.000 0.214 80 K C 1.976 178.594 176.600 0.030 0.000 1.051 80 K CA 1.646 57.959 56.287 0.044 0.000 0.931 80 K CB -0.802 31.747 32.500 0.083 0.000 0.715 80 K HN 0.579 nan 8.250 nan 0.000 0.446 81 L N -0.325 120.911 121.223 0.022 0.000 2.027 81 L HA -0.130 4.146 4.340 -0.106 0.000 0.206 81 L C 2.414 179.274 176.870 -0.016 0.000 1.074 81 L CA 1.386 56.236 54.840 0.016 0.000 0.745 81 L CB -0.356 41.706 42.059 0.004 0.000 0.898 81 L HN 0.130 nan 8.230 nan 0.000 0.433 82 A N -1.184 121.591 122.820 -0.075 0.000 2.115 82 A HA 0.178 4.434 4.320 -0.106 0.000 0.211 82 A C 2.015 179.555 177.584 -0.073 0.000 1.169 82 A CA 0.286 52.278 52.037 -0.075 0.000 0.787 82 A CB 0.046 18.936 19.000 -0.183 0.000 0.858 82 A HN 0.304 nan 8.150 nan 0.000 0.474 83 L N -1.567 119.583 121.223 -0.122 0.000 2.349 83 L HA 0.428 4.704 4.340 -0.106 0.000 0.200 83 L C 1.265 178.141 176.870 0.011 0.000 1.064 83 L CA 0.567 55.317 54.840 -0.150 0.000 0.821 83 L CB -0.513 41.225 42.059 -0.534 0.000 1.027 83 L HN 0.516 nan 8.230 nan 0.000 0.476 84 G N 0.399 109.212 108.800 0.022 0.000 2.699 84 G HA2 -0.208 3.688 3.960 -0.106 0.000 0.686 84 G HA3 -0.208 3.688 3.960 -0.106 0.000 0.686 84 G C -0.435 174.533 174.900 0.114 0.000 1.301 84 G CA -0.240 44.903 45.100 0.072 0.000 0.816 84 G HN 0.098 nan 8.290 nan 0.000 0.595 85 D N 0.211 120.673 120.400 0.104 0.000 2.310 85 D HA -0.001 4.575 4.640 -0.106 0.000 0.212 85 D C 2.426 178.789 176.300 0.105 0.000 0.965 85 D CA 1.296 55.361 54.000 0.108 0.000 0.879 85 D CB 0.186 41.044 40.800 0.097 0.000 0.921 85 D HN 0.436 nan 8.370 nan 0.000 0.510 86 Q N -0.769 119.091 119.800 0.101 0.000 2.392 86 Q HA 0.134 4.410 4.340 -0.106 0.000 0.203 86 Q C 0.124 176.162 176.000 0.062 0.000 0.917 86 Q CA -0.332 55.512 55.803 0.067 0.000 0.939 86 Q CB -0.081 28.684 28.738 0.045 0.000 1.063 86 Q HN 0.234 nan 8.270 nan 0.000 0.516 87 F N 1.942 121.877 119.950 -0.025 0.000 2.623 87 F HA -0.007 4.456 4.527 -0.108 0.000 0.383 87 F C -0.013 175.741 175.800 -0.076 0.000 1.077 87 F CA 0.690 58.650 58.000 -0.066 0.000 1.268 87 F CB 0.315 39.259 39.000 -0.093 0.000 1.053 87 F HN -0.046 nan 8.300 nan 0.000 0.571 88 Q N 4.869 123.970 119.800 -1.164 0.000 2.345 88 Q HA 0.319 4.595 4.340 -0.106 0.000 0.275 88 Q C -1.463 173.859 176.000 -1.129 0.000 1.063 88 Q CA -0.956 54.345 55.803 -0.837 0.000 0.819 88 Q CB 2.223 30.743 28.738 -0.363 0.000 1.356 88 Q HN 0.559 nan 8.270 nan 0.000 0.418 89 F N 1.581 121.197 119.950 -0.556 0.000 2.467 89 F HA 0.137 4.603 4.527 -0.103 0.000 0.362 89 F C 0.598 176.287 175.800 -0.185 0.000 1.090 89 F CA 0.124 57.962 58.000 -0.270 0.000 1.202 89 F CB 0.657 39.649 39.000 -0.014 0.000 1.113 89 F HN 0.304 nan 8.300 nan 0.000 0.541 90 E N 1.722 121.927 120.200 0.008 0.000 2.174 90 E HA 0.316 4.602 4.350 -0.106 0.000 0.282 90 E C -0.684 175.932 176.600 0.027 0.000 0.992 90 E CA -0.562 55.833 56.400 -0.010 0.000 0.803 90 E CB 1.189 30.857 29.700 -0.054 0.000 1.090 90 E HN 0.444 nan 8.360 nan 0.000 0.396 91 T N 1.960 116.536 114.554 0.037 0.000 2.771 91 T HA 0.600 4.886 4.350 -0.106 0.000 0.281 91 T C -0.650 173.980 174.700 -0.118 0.000 0.982 91 T CA -0.599 61.449 62.100 -0.087 0.000 0.978 91 T CB 1.245 70.063 68.868 -0.083 0.000 0.930 91 T HN 0.512 nan 8.240 nan 0.000 0.447 92 A N 3.456 126.159 122.820 -0.195 0.000 2.454 92 A HA 0.892 5.148 4.320 -0.106 0.000 0.302 92 A C -1.222 176.263 177.584 -0.166 0.000 1.079 92 A CA -0.851 51.103 52.037 -0.138 0.000 0.731 92 A CB 1.143 20.089 19.000 -0.090 0.000 1.299 92 A HN 0.798 nan 8.150 nan 0.000 0.413 93 L N 1.445 122.597 121.223 -0.117 0.000 2.341 93 L HA 0.734 5.010 4.340 -0.106 0.000 0.278 93 L C -1.119 175.710 176.870 -0.069 0.000 1.005 93 L CA -0.504 54.274 54.840 -0.105 0.000 0.818 93 L CB 1.330 43.330 42.059 -0.099 0.000 1.259 93 L HN 0.607 nan 8.230 nan 0.000 0.418 94 L N 1.684 122.874 121.223 -0.056 0.000 2.341 94 L HA 0.809 5.085 4.340 -0.106 0.000 0.254 94 L C -0.296 176.560 176.870 -0.024 0.000 1.040 94 L CA -0.395 54.425 54.840 -0.035 0.000 0.837 94 L CB 2.168 44.210 42.059 -0.028 0.000 1.425 94 L HN 0.595 nan 8.230 nan 0.000 0.414 95 S N -0.975 114.717 115.700 -0.013 0.000 2.547 95 S HA 0.445 4.851 4.470 -0.106 0.000 0.270 95 S C -0.846 173.755 174.600 0.001 0.000 1.150 95 S CA -0.603 57.595 58.200 -0.003 0.000 0.850 95 S CB 1.304 64.504 63.200 -0.002 0.000 1.118 95 S HN 0.639 nan 8.310 nan 0.000 0.461 96 N N 1.247 119.951 118.700 0.007 0.000 2.270 96 N HA 0.204 4.880 4.740 -0.106 0.000 0.198 96 N C 0.440 175.954 175.510 0.008 0.000 1.117 96 N CA 0.203 53.258 53.050 0.008 0.000 0.845 96 N CB 0.914 39.407 38.487 0.011 0.000 0.980 96 N HN 0.635 nan 8.380 nan 0.000 0.486 97 G N 0.512 109.317 108.800 0.008 0.000 2.601 97 G HA2 0.522 4.419 3.960 -0.106 0.000 0.317 97 G HA3 0.522 4.419 3.960 -0.106 0.000 0.317 97 G C -0.625 174.278 174.900 0.005 0.000 1.246 97 G CA -0.428 44.677 45.100 0.008 0.000 1.012 97 G HN 0.087 nan 8.290 nan 0.000 0.494 98 K N -0.577 119.825 120.400 0.004 0.000 2.259 98 K HA 0.636 4.892 4.320 -0.106 0.000 0.249 98 K C -0.301 176.300 176.600 0.002 0.000 0.942 98 K CA -0.772 55.516 56.287 0.002 0.000 0.816 98 K CB 2.173 34.674 32.500 0.001 0.000 1.155 98 K HN 0.324 nan 8.250 nan 0.000 0.428 99 I N 3.196 123.767 120.570 0.000 0.000 2.692 99 I HA 0.008 4.115 4.170 -0.106 0.000 0.284 99 I C -0.100 176.017 176.117 -0.000 0.000 1.159 99 I CA 0.330 61.630 61.300 -0.000 0.000 1.423 99 I CB 0.473 38.471 38.000 -0.003 0.000 1.380 99 I HN 0.770 nan 8.210 nan 0.000 0.580 100 Q N 5.542 125.342 119.800 0.000 0.000 2.942 100 Q HA 0.178 4.454 4.340 -0.106 0.000 0.207 100 Q C -0.797 175.203 176.000 0.000 0.000 0.819 100 Q CA -0.657 55.146 55.803 -0.000 0.000 1.231 100 Q CB -0.062 28.676 28.738 0.000 0.000 1.639 100 Q HN 0.886 nan 8.270 nan 0.000 0.591 101 N N 1.393 120.093 118.700 -0.000 0.000 2.994 101 N HA -0.151 4.525 4.740 -0.106 0.000 0.246 101 N C 0.644 176.154 175.510 0.000 0.000 1.061 101 N CA 1.178 54.228 53.050 -0.000 0.000 0.845 101 N CB -1.244 37.243 38.487 -0.001 0.000 1.119 101 N HN 1.299 nan 8.380 nan 0.000 0.551 102 G N -0.775 108.025 108.800 -0.000 0.000 2.179 102 G HA2 -0.340 3.557 3.960 -0.106 0.000 0.260 102 G HA3 -0.340 3.557 3.960 -0.106 0.000 0.260 102 G C -0.267 174.635 174.900 0.003 0.000 0.977 102 G CA 0.391 45.491 45.100 0.000 0.000 0.641 102 G HN 0.549 nan 8.290 nan 0.000 0.533 103 N N -0.158 118.544 118.700 0.004 0.000 2.456 103 N HA 0.527 5.203 4.740 -0.106 0.000 0.288 103 N C -0.813 174.702 175.510 0.009 0.000 1.059 103 N CA -0.695 52.359 53.050 0.007 0.000 0.946 103 N CB 1.642 40.132 38.487 0.005 0.000 1.150 103 N HN 0.123 nan 8.380 nan 0.000 0.479 104 L N 2.676 123.908 121.223 0.016 0.000 2.270 104 L HA 0.188 4.464 4.340 -0.106 0.000 0.286 104 L C -0.075 176.808 176.870 0.021 0.000 1.059 104 L CA -0.138 54.712 54.840 0.017 0.000 0.839 104 L CB 0.297 42.368 42.059 0.020 0.000 1.221 104 L HN 0.458 nan 8.230 nan 0.000 0.431 105 D N 4.174 124.582 120.400 0.014 0.000 3.032 105 D HA 0.446 5.022 4.640 -0.106 0.000 0.241 105 D C 0.194 176.503 176.300 0.015 0.000 1.196 105 D CA 0.590 54.597 54.000 0.012 0.000 0.927 105 D CB -0.007 40.797 40.800 0.007 0.000 1.129 105 D HN 0.740 nan 8.370 nan 0.000 0.458 106 G N 0.218 109.032 108.800 0.024 0.000 2.342 106 G HA2 0.031 3.927 3.960 -0.106 0.000 0.297 106 G HA3 0.031 3.927 3.960 -0.106 0.000 0.297 106 G C -0.855 174.072 174.900 0.045 0.000 1.313 106 G CA -0.960 44.156 45.100 0.028 0.000 0.830 106 G HN 0.070 nan 8.290 nan 0.000 0.506 107 N N -0.273 118.456 118.700 0.048 0.000 2.441 107 N HA 0.273 4.949 4.740 -0.106 0.000 0.251 107 N C -0.211 175.327 175.510 0.047 0.000 1.242 107 N CA -0.231 52.859 53.050 0.067 0.000 0.898 107 N CB 1.548 40.068 38.487 0.056 0.000 1.100 107 N HN 0.522 nan 8.380 nan 0.000 0.443 108 L N 3.071 124.323 121.223 0.048 0.000 2.283 108 L HA 0.393 4.670 4.340 -0.106 0.000 0.287 108 L C -0.480 176.379 176.870 -0.018 0.000 1.073 108 L CA -0.079 54.758 54.840 -0.006 0.000 0.822 108 L CB -0.015 42.014 42.059 -0.049 0.000 1.186 108 L HN 0.402 nan 8.230 nan 0.000 0.436 109 I N 6.141 126.699 120.570 -0.020 0.000 2.325 109 I HA 0.255 4.361 4.170 -0.106 0.000 0.291 109 I C -0.510 175.573 176.117 -0.057 0.000 1.019 109 I CA -0.626 60.662 61.300 -0.021 0.000 1.302 109 I CB 1.171 39.164 38.000 -0.012 0.000 1.401 109 I HN 0.281 nan 8.210 nan 0.000 0.485 110 V N 5.274 125.153 119.914 -0.058 0.000 2.347 110 V HA 0.218 4.274 4.120 -0.106 0.000 0.280 110 V C 0.266 176.264 176.094 -0.160 0.000 1.021 110 V CA -0.438 61.770 62.300 -0.153 0.000 0.847 110 V CB 1.448 33.174 31.823 -0.162 0.000 0.990 110 V HN 0.732 nan 8.190 nan 0.000 0.444 111 S N 4.986 120.532 115.700 -0.257 0.000 2.430 111 S HA 0.697 5.104 4.470 -0.106 0.000 0.289 111 S C -0.865 173.570 174.600 -0.275 0.000 1.143 111 S CA -0.260 57.836 58.200 -0.172 0.000 1.067 111 S CB -0.105 63.016 63.200 -0.132 0.000 0.964 111 S HN 0.436 nan 8.310 nan 0.000 0.485 112 F N 1.950 121.859 119.950 -0.069 0.000 2.520 112 F HA 0.378 4.841 4.527 -0.107 0.000 0.322 112 F C 1.307 177.008 175.800 -0.165 0.000 1.103 112 F CA -0.685 57.265 58.000 -0.083 0.000 0.926 112 F CB 2.284 41.243 39.000 -0.067 0.000 1.154 112 F HN 0.558 nan 8.300 nan 0.000 0.453 113 T N -1.750 112.821 114.554 0.028 0.000 3.231 113 T HA 0.454 4.740 4.350 -0.106 0.000 0.292 113 T C 0.921 175.518 174.700 -0.171 0.000 1.001 113 T CA 0.148 62.157 62.100 -0.153 0.000 0.920 113 T CB 0.255 69.106 68.868 -0.027 0.000 1.140 113 T HN 1.139 nan 8.240 nan 0.000 0.525 114 G N 1.475 110.160 108.800 -0.192 0.000 2.179 114 G HA2 -0.198 3.698 3.960 -0.106 0.000 0.220 114 G HA3 -0.198 3.698 3.960 -0.106 0.000 0.220 114 G C -0.208 174.397 174.900 -0.492 0.000 0.990 114 G CA -0.218 44.758 45.100 -0.206 0.000 0.646 114 G HN 0.688 nan 8.290 nan 0.000 0.517 115 D N 1.638 121.715 120.400 -0.539 0.000 2.661 115 D HA 0.091 4.667 4.640 -0.106 0.000 0.244 115 D C -0.471 175.586 176.300 -0.405 0.000 1.196 115 D CA -0.160 53.424 54.000 -0.693 0.000 0.881 115 D CB 1.066 41.833 40.800 -0.055 0.000 1.141 115 D HN 0.303 nan 8.370 nan 0.000 0.530 116 P HA 0.090 nan 4.420 nan 0.000 0.262 116 P C -0.002 177.279 177.300 -0.031 0.000 1.304 116 P CA 0.134 63.149 63.100 -0.140 0.000 0.859 116 P CB 0.530 32.182 31.700 -0.081 0.000 1.310 117 D N -0.494 119.900 120.400 -0.009 0.000 2.650 117 D HA 0.113 4.689 4.640 -0.106 0.000 0.265 117 D C -0.387 175.966 176.300 0.088 0.000 1.339 117 D CA -0.462 53.572 54.000 0.056 0.000 0.816 117 D CB -0.278 40.574 40.800 0.087 0.000 1.091 117 D HN -0.065 nan 8.370 nan 0.000 0.483 118 L N 1.973 123.245 121.223 0.081 0.000 2.313 118 L HA 0.396 4.672 4.340 -0.106 0.000 0.282 118 L C 0.457 177.373 176.870 0.078 0.000 1.092 118 L CA 0.024 54.917 54.840 0.088 0.000 0.831 118 L CB 0.708 42.831 42.059 0.106 0.000 1.159 118 L HN 0.115 nan 8.230 nan 0.000 0.442 119 T N 1.111 115.697 114.554 0.054 0.000 2.874 119 T HA 0.313 4.599 4.350 -0.106 0.000 0.281 119 T C 1.137 175.874 174.700 0.062 0.000 0.994 119 T CA -0.448 61.692 62.100 0.065 0.000 1.015 119 T CB 1.051 69.952 68.868 0.055 0.000 1.028 119 T HN 0.717 nan 8.240 nan 0.000 0.523 120 R N 0.633 121.185 120.500 0.087 0.000 2.081 120 R HA -0.003 4.273 4.340 -0.106 0.000 0.235 120 R C 2.627 178.969 176.300 0.071 0.000 1.131 120 R CA 1.694 57.845 56.100 0.086 0.000 0.960 120 R CB -1.149 29.204 30.300 0.089 0.000 0.856 120 R HN 0.917 nan 8.270 nan 0.000 0.436 121 G N 0.271 109.096 108.800 0.042 0.000 2.476 121 G HA2 -0.321 3.575 3.960 -0.106 0.000 0.218 121 G HA3 -0.321 3.575 3.960 -0.106 0.000 0.218 121 G C 1.199 176.132 174.900 0.053 0.000 1.164 121 G CA 0.807 45.928 45.100 0.033 0.000 0.768 121 G HN 0.420 nan 8.290 nan 0.000 0.560 122 Q N -0.673 119.121 119.800 -0.010 0.000 2.084 122 Q HA -0.027 4.250 4.340 -0.106 0.000 0.202 122 Q C 2.496 178.395 176.000 -0.168 0.000 0.978 122 Q CA 1.006 56.730 55.803 -0.132 0.000 0.844 122 Q CB -0.274 28.293 28.738 -0.285 0.000 0.898 122 Q HN 0.413 nan 8.270 nan 0.000 0.426 123 L N -0.180 120.992 121.223 -0.085 0.000 2.046 123 L HA -0.181 4.095 4.340 -0.106 0.000 0.208 123 L C 2.095 178.958 176.870 -0.011 0.000 1.077 123 L CA 1.731 56.535 54.840 -0.061 0.000 0.747 123 L CB -0.756 41.322 42.059 0.032 0.000 0.896 123 L HN 0.193 nan 8.230 nan 0.000 0.432 124 Y N -0.256 120.004 120.300 -0.066 0.000 2.114 124 Y HA -0.276 4.212 4.550 -0.104 0.000 0.284 124 Y C 2.646 178.516 175.900 -0.050 0.000 1.143 124 Y CA 2.158 60.228 58.100 -0.050 0.000 1.135 124 Y CB -0.332 38.106 38.460 -0.036 0.000 0.980 124 Y HN 0.224 nan 8.280 nan 0.000 0.499 125 S N 0.378 116.174 115.700 0.161 0.000 2.400 125 S HA -0.195 4.211 4.470 -0.106 0.000 0.232 125 S C 1.838 176.427 174.600 -0.019 0.000 1.025 125 S CA 1.357 59.609 58.200 0.088 0.000 0.993 125 S CB -0.657 62.597 63.200 0.091 0.000 0.808 125 S HN 0.483 nan 8.310 nan 0.000 0.478 126 L N 1.734 122.923 121.223 -0.056 0.000 2.027 126 L HA 0.047 4.323 4.340 -0.106 0.000 0.206 126 L C 1.905 178.706 176.870 -0.114 0.000 1.074 126 L CA 1.595 56.391 54.840 -0.073 0.000 0.745 126 L CB -0.611 41.388 42.059 -0.100 0.000 0.898 126 L HN 0.257 nan 8.230 nan 0.000 0.433 127 L N -0.414 120.706 121.223 -0.171 0.000 2.083 127 L HA -0.174 4.103 4.340 -0.106 0.000 0.209 127 L C 2.741 179.474 176.870 -0.227 0.000 1.083 127 L CA 1.081 55.793 54.840 -0.213 0.000 0.752 127 L CB -1.027 40.873 42.059 -0.266 0.000 0.899 127 L HN 0.403 nan 8.230 nan 0.000 0.433 128 A N 0.023 122.676 122.820 -0.278 0.000 1.915 128 A HA -0.277 3.979 4.320 -0.106 0.000 0.220 128 A C 2.120 179.645 177.584 -0.098 0.000 1.198 128 A CA 1.924 53.847 52.037 -0.191 0.000 0.647 128 A CB -0.522 18.407 19.000 -0.119 0.000 0.825 128 A HN 0.413 nan 8.150 nan 0.000 0.456 129 E N -0.102 120.053 120.200 -0.074 0.000 2.233 129 E HA -0.216 4.070 4.350 -0.106 0.000 0.199 129 E C 1.870 178.439 176.600 -0.053 0.000 1.004 129 E CA 1.067 57.438 56.400 -0.048 0.000 0.819 129 E CB -0.515 29.162 29.700 -0.039 0.000 0.738 129 E HN 0.748 nan 8.360 nan 0.000 0.478 130 L N 0.186 121.365 121.223 -0.073 0.000 2.141 130 L HA -0.124 4.152 4.340 -0.106 0.000 0.209 130 L C 2.599 179.440 176.870 -0.048 0.000 1.094 130 L CA 1.031 55.833 54.840 -0.062 0.000 0.763 130 L CB -0.209 41.803 42.059 -0.079 0.000 0.908 130 L HN 0.049 nan 8.230 nan 0.000 0.437 131 K N 0.276 120.643 120.400 -0.055 0.000 2.099 131 K HA -0.082 4.174 4.320 -0.106 0.000 0.203 131 K C 2.084 178.669 176.600 -0.026 0.000 1.047 131 K CA 0.577 56.839 56.287 -0.041 0.000 0.963 131 K CB 0.214 32.684 32.500 -0.051 0.000 0.759 131 K HN 0.087 nan 8.250 nan 0.000 0.451 132 K N 0.671 121.055 120.400 -0.025 0.000 2.160 132 K HA -0.191 4.065 4.320 -0.106 0.000 0.206 132 K C 1.631 178.224 176.600 -0.013 0.000 1.047 132 K CA 1.490 57.769 56.287 -0.014 0.000 0.930 132 K CB 0.015 32.508 32.500 -0.012 0.000 0.720 132 K HN 0.265 nan 8.250 nan 0.000 0.450 133 Q N -0.498 119.291 119.800 -0.018 0.000 2.282 133 Q HA 0.066 4.342 4.340 -0.106 0.000 0.205 133 Q C 0.396 176.388 176.000 -0.013 0.000 0.915 133 Q CA 0.210 56.004 55.803 -0.015 0.000 0.949 133 Q CB 0.688 29.415 28.738 -0.018 0.000 1.035 133 Q HN 0.480 nan 8.270 nan 0.000 0.484 134 G N 1.640 110.432 108.800 -0.013 0.000 2.249 134 G HA2 -0.283 3.613 3.960 -0.106 0.000 0.273 134 G HA3 -0.283 3.613 3.960 -0.106 0.000 0.273 134 G C 0.030 174.924 174.900 -0.009 0.000 1.036 134 G CA 0.024 45.118 45.100 -0.010 0.000 0.824 134 G HN 0.378 nan 8.290 nan 0.000 0.504 135 I N -0.699 119.863 120.570 -0.014 0.000 2.371 135 I HA 0.314 4.420 4.170 -0.106 0.000 0.290 135 I C 1.318 177.431 176.117 -0.007 0.000 1.028 135 I CA -0.422 60.873 61.300 -0.009 0.000 1.345 135 I CB 1.480 39.472 38.000 -0.012 0.000 1.407 135 I HN -0.006 nan 8.210 nan 0.000 0.501 136 K N 4.849 125.250 120.400 0.000 0.000 2.244 136 K HA 0.147 4.403 4.320 -0.106 0.000 0.200 136 K C -0.483 176.124 176.600 0.012 0.000 1.052 136 K CA 0.804 57.093 56.287 0.003 0.000 0.980 136 K CB 0.381 32.883 32.500 0.003 0.000 0.838 136 K HN 0.607 nan 8.250 nan 0.000 0.481 137 K N -1.128 119.284 120.400 0.019 0.000 2.597 137 K HA 0.404 4.660 4.320 -0.106 0.000 0.282 137 K C -1.385 175.245 176.600 0.050 0.000 0.975 137 K CA -0.759 55.551 56.287 0.038 0.000 0.867 137 K CB 1.318 33.835 32.500 0.029 0.000 1.465 137 K HN -0.237 nan 8.250 nan 0.000 0.417 138 I N 2.097 122.724 120.570 0.095 0.000 2.339 138 I HA 0.229 4.335 4.170 -0.106 0.000 0.290 138 I C 0.383 176.551 176.117 0.086 0.000 0.994 138 I CA -0.446 60.924 61.300 0.117 0.000 1.191 138 I CB 1.323 39.466 38.000 0.237 0.000 1.343 138 I HN 0.704 nan 8.210 nan 0.000 0.458 139 N N 2.970 121.696 118.700 0.044 0.000 2.396 139 N HA -0.005 4.671 4.740 -0.106 0.000 0.180 139 N C 1.089 176.595 175.510 -0.006 0.000 1.028 139 N CA 0.405 53.457 53.050 0.004 0.000 0.893 139 N CB 0.196 38.683 38.487 -0.001 0.000 0.967 139 N HN 0.765 nan 8.380 nan 0.000 0.440 140 G N -0.038 108.791 108.800 0.049 0.000 2.695 140 G HA2 0.176 4.073 3.960 -0.106 0.000 0.213 140 G HA3 0.176 4.073 3.960 -0.106 0.000 0.213 140 G C -0.606 174.366 174.900 0.120 0.000 1.406 140 G CA -0.378 44.756 45.100 0.056 0.000 1.049 140 G HN -0.075 nan 8.290 nan 0.000 0.573 141 D N -0.742 119.754 120.400 0.161 0.000 2.340 141 D HA 0.376 4.952 4.640 -0.106 0.000 0.251 141 D C -0.439 176.073 176.300 0.354 0.000 1.080 141 D CA -0.318 53.839 54.000 0.262 0.000 0.971 141 D CB 2.124 43.005 40.800 0.135 0.000 1.137 141 D HN 0.123 nan 8.370 nan 0.000 0.475 142 L N 1.458 122.902 121.223 0.369 0.000 2.260 142 L HA 0.301 4.578 4.340 -0.106 0.000 0.289 142 L C -1.119 175.793 176.870 0.071 0.000 1.057 142 L CA -0.327 54.554 54.840 0.068 0.000 0.811 142 L CB 0.938 42.897 42.059 -0.167 0.000 1.184 142 L HN 0.036 nan 8.230 nan 0.000 0.429 143 V N 6.842 126.781 119.914 0.043 0.000 2.409 143 V HA 0.407 4.464 4.120 -0.106 0.000 0.291 143 V C 0.007 176.132 176.094 0.052 0.000 1.020 143 V CA -0.637 61.693 62.300 0.050 0.000 0.848 143 V CB 1.542 33.393 31.823 0.046 0.000 0.990 143 V HN 0.581 nan 8.190 nan 0.000 0.430 144 L N 4.109 125.378 121.223 0.077 0.000 2.275 144 L HA 0.553 4.830 4.340 -0.106 0.000 0.288 144 L C -0.388 176.545 176.870 0.105 0.000 1.046 144 L CA -0.298 54.619 54.840 0.129 0.000 0.805 144 L CB 1.533 43.688 42.059 0.160 0.000 1.193 144 L HN 0.577 nan 8.230 nan 0.000 0.426 145 D N 2.183 122.649 120.400 0.110 0.000 2.414 145 D HA 0.218 4.794 4.640 -0.106 0.000 0.232 145 D C 0.412 176.763 176.300 0.084 0.000 1.070 145 D CA -0.248 53.793 54.000 0.068 0.000 0.839 145 D CB 1.496 42.314 40.800 0.029 0.000 1.079 145 D HN 0.611 nan 8.370 nan 0.000 0.521 146 T N -0.561 114.028 114.554 0.058 0.000 3.288 146 T HA 0.066 4.352 4.350 -0.106 0.000 0.293 146 T C 1.304 176.001 174.700 -0.005 0.000 1.008 146 T CA 0.016 62.132 62.100 0.027 0.000 0.929 146 T CB -0.319 68.574 68.868 0.042 0.000 1.152 146 T HN 0.173 nan 8.240 nan 0.000 0.517 147 S N 1.253 116.951 115.700 -0.003 0.000 2.555 147 S HA -0.067 4.340 4.470 -0.106 0.000 0.230 147 S C 1.986 176.585 174.600 -0.002 0.000 0.978 147 S CA 0.584 58.799 58.200 0.026 0.000 0.934 147 S CB -0.863 62.365 63.200 0.048 0.000 0.766 147 S HN 0.670 nan 8.310 nan 0.000 0.533 148 V N -2.632 117.173 119.914 -0.181 0.000 2.667 148 V HA 0.264 4.320 4.120 -0.106 0.000 0.252 148 V C 0.601 176.729 176.094 0.057 0.000 1.065 148 V CA 0.238 62.290 62.300 -0.413 0.000 1.083 148 V CB -1.136 30.080 31.823 -1.011 0.000 0.692 148 V HN 0.319 nan 8.190 nan 0.000 0.468 149 F N 0.886 120.817 119.950 -0.033 0.000 2.399 149 F HA 0.807 5.269 4.527 -0.108 0.000 0.328 149 F C 0.426 176.259 175.800 0.056 0.000 1.084 149 F CA -1.367 56.657 58.000 0.039 0.000 1.053 149 F CB 1.373 40.404 39.000 0.053 0.000 1.209 149 F HN 0.074 nan 8.300 nan 0.000 0.502 150 S N 0.623 116.482 115.700 0.266 0.000 2.569 150 S HA 0.666 5.072 4.470 -0.106 0.000 0.280 150 S C -0.260 174.395 174.600 0.091 0.000 1.111 150 S CA 0.274 58.565 58.200 0.151 0.000 0.887 150 S CB 1.420 64.701 63.200 0.135 0.000 1.095 150 S HN 0.956 nan 8.310 nan 0.000 0.476 151 S N 1.078 116.786 115.700 0.012 0.000 3.387 151 S HA -0.182 4.224 4.470 -0.106 0.000 0.633 151 S C -0.550 173.990 174.600 -0.099 0.000 2.641 151 S CA 0.314 58.447 58.200 -0.110 0.000 2.931 151 S CB -1.726 61.434 63.200 -0.066 0.000 0.327 151 S HN 0.903 nan 8.310 nan 0.000 1.716 152 H N 1.558 120.646 119.070 0.030 0.000 2.690 152 H HA 0.172 4.664 4.556 -0.107 0.000 0.365 152 H C 0.457 175.801 175.328 0.027 0.000 1.142 152 H CA 0.331 56.371 56.048 -0.015 0.000 1.417 152 H CB 0.122 29.809 29.762 -0.125 0.000 1.446 152 H HN 0.538 nan 8.280 nan 0.000 0.599 153 D N 1.798 122.289 120.400 0.152 0.000 2.370 153 D HA 0.098 4.674 4.640 -0.106 0.000 0.230 153 D C 0.297 176.548 176.300 -0.083 0.000 1.143 153 D CA 0.293 54.391 54.000 0.163 0.000 0.834 153 D CB 0.670 41.574 40.800 0.173 0.000 0.944 153 D HN 0.290 nan 8.370 nan 0.000 0.504 154 R N -0.338 119.856 120.500 -0.509 0.000 2.686 154 R HA 0.502 4.778 4.340 -0.106 0.000 0.283 154 R C 0.296 175.400 176.300 -1.994 0.000 0.978 154 R CA -0.714 54.637 56.100 -1.250 0.000 0.897 154 R CB 2.235 32.095 30.300 -0.734 0.000 1.192 154 R HN -0.055 nan 8.270 nan 0.000 0.457 155 G N 2.316 109.229 108.800 -3.145 0.000 2.594 155 G HA2 0.188 4.085 3.960 -0.106 0.000 0.243 155 G HA3 0.188 4.085 3.960 -0.106 0.000 0.243 155 G C 0.097 174.261 174.900 -1.226 0.000 1.229 155 G CA -0.622 43.157 45.100 -2.202 0.000 0.843 155 G HN 0.351 nan 8.290 nan 0.000 0.578 156 L N 1.083 121.965 121.223 -0.567 0.000 2.455 156 L HA 0.307 4.583 4.340 -0.106 0.000 0.272 156 L C 1.551 178.317 176.870 -0.174 0.000 1.174 156 L CA 1.192 55.887 54.840 -0.243 0.000 0.869 156 L CB 0.669 42.716 42.059 -0.020 0.000 1.130 156 L HN 1.031 nan 8.230 nan 0.000 0.474 157 G N 1.761 110.405 108.800 -0.259 0.000 2.141 157 G HA2 -0.215 3.681 3.960 -0.106 0.000 0.242 157 G HA3 -0.215 3.681 3.960 -0.106 0.000 0.242 157 G C -0.304 174.505 174.900 -0.152 0.000 0.982 157 G CA -0.567 44.165 45.100 -0.613 0.000 0.662 157 G HN 0.507 nan 8.290 nan 0.000 0.527 158 W N 0.010 121.135 121.300 -0.291 0.000 2.161 158 W HA 0.735 5.332 4.660 -0.105 0.000 0.344 158 W C 0.926 177.346 176.519 -0.163 0.000 1.262 158 W CA -1.490 55.724 57.345 -0.218 0.000 1.270 158 W CB 0.229 29.572 29.460 -0.196 0.000 1.126 158 W HN 0.073 nan 8.180 nan 0.000 0.598 159 I N 4.069 124.676 120.570 0.063 0.000 2.428 159 I HA 0.004 4.111 4.170 -0.106 0.000 0.289 159 I C 1.440 177.556 176.117 -0.002 0.000 1.019 159 I CA -0.525 60.761 61.300 -0.023 0.000 1.351 159 I CB 1.089 39.003 38.000 -0.143 0.000 1.412 159 I HN 0.651 nan 8.210 nan 0.000 0.513 160 W N 6.809 128.101 121.300 -0.013 0.000 2.418 160 W HA -0.130 4.468 4.660 -0.103 0.000 0.292 160 W C 1.312 177.832 176.519 0.000 0.000 1.213 160 W CA 1.046 58.386 57.345 -0.008 0.000 1.283 160 W CB -0.835 28.609 29.460 -0.026 0.000 1.119 160 W HN 0.656 nan 8.180 nan 0.000 0.542 161 N N 0.769 118.655 118.700 -1.357 0.000 2.467 161 N HA -0.131 4.545 4.740 -0.106 0.000 0.184 161 N C 0.494 175.654 175.510 -0.583 0.000 1.106 161 N CA 0.849 52.992 53.050 -1.513 0.000 0.892 161 N CB -0.727 36.642 38.487 -1.863 0.000 0.969 161 N HN 0.150 nan 8.380 nan 0.000 0.454 162 D N 0.655 120.832 120.400 -0.371 0.000 2.349 162 D HA 0.149 4.725 4.640 -0.106 0.000 0.214 162 D C 1.848 178.099 176.300 -0.081 0.000 1.063 162 D CA -0.137 53.738 54.000 -0.208 0.000 0.847 162 D CB 0.458 41.130 40.800 -0.215 0.000 0.933 162 D HN 0.261 nan 8.370 nan 0.000 0.513 163 L N 1.111 122.325 121.223 -0.014 0.000 2.265 163 L HA -0.127 4.149 4.340 -0.106 0.000 0.215 163 L C 2.476 179.411 176.870 0.109 0.000 1.117 163 L CA 1.349 56.245 54.840 0.093 0.000 0.782 163 L CB -0.607 41.540 42.059 0.146 0.000 0.914 163 L HN 0.110 nan 8.230 nan 0.000 0.441 164 T N -3.763 110.852 114.554 0.102 0.000 3.088 164 T HA 0.087 4.373 4.350 -0.106 0.000 0.259 164 T C 0.896 175.614 174.700 0.030 0.000 1.122 164 T CA -0.068 62.136 62.100 0.173 0.000 1.095 164 T CB -0.066 68.976 68.868 0.290 0.000 0.930 164 T HN 0.049 nan 8.240 nan 0.000 0.508 165 M N 0.584 120.162 119.600 -0.037 0.000 2.242 165 M HA 0.280 4.696 4.480 -0.106 0.000 0.344 165 M C 1.676 177.925 176.300 -0.085 0.000 1.140 165 M CA -0.601 54.643 55.300 -0.093 0.000 1.160 165 M CB 0.765 33.350 32.600 -0.025 0.000 1.491 165 M HN 0.185 nan 8.290 nan 0.000 0.459 166 c N 2.213 120.705 118.600 -0.181 0.000 2.425 166 c HA -0.147 4.360 4.570 -0.106 0.000 0.277 166 c C 2.372 176.330 174.090 -0.220 0.000 1.280 166 c CA 0.836 57.024 56.329 -0.236 0.000 1.744 166 c CB -0.975 41.333 42.510 -0.337 0.000 1.989 166 c HN 0.882 nan 8.230 nan 0.000 0.491 167 F N 0.921 120.795 119.950 -0.127 0.000 2.236 167 F HA -0.098 4.376 4.527 -0.088 0.000 0.302 167 F C 2.151 177.871 175.800 -0.134 0.000 1.073 167 F CA 1.669 59.592 58.000 -0.128 0.000 1.336 167 F CB -0.359 38.545 39.000 -0.159 0.000 1.040 167 F HN 0.293 nan 8.300 nan 0.000 0.507 168 N N -0.143 118.592 118.700 0.057 0.000 2.234 168 N HA 0.012 4.688 4.740 -0.106 0.000 0.227 168 N C -0.044 175.527 175.510 0.101 0.000 1.151 168 N CA 0.070 53.124 53.050 0.006 0.000 0.865 168 N CB -0.016 38.449 38.487 -0.036 0.000 1.066 168 N HN 0.054 nan 8.380 nan 0.000 0.515 169 S N 0.738 116.476 115.700 0.063 0.000 2.568 169 S HA 0.248 4.655 4.470 -0.106 0.000 0.282 169 S C -2.517 172.181 174.600 0.165 0.000 1.338 169 S CA -0.929 57.319 58.200 0.080 0.000 1.045 169 S CB 0.589 63.794 63.200 0.007 0.000 0.873 169 S HN 0.099 nan 8.310 nan 0.000 0.516 170 P HA 0.210 nan 4.420 nan 0.000 0.271 170 P C -2.343 175.081 177.300 0.206 0.000 1.233 170 P CA -1.702 61.521 63.100 0.206 0.000 0.764 170 P CB -0.215 31.570 31.700 0.143 0.000 0.825 171 P HA 0.098 nan 4.420 nan 0.000 0.231 171 P C 0.010 177.488 177.300 0.297 0.000 1.756 171 P CA 0.185 63.439 63.100 0.258 0.000 0.990 171 P CB -0.326 31.549 31.700 0.293 0.000 1.973 172 A N 1.823 124.792 122.820 0.248 0.000 2.249 172 A HA 0.578 4.835 4.320 -0.106 0.000 0.281 172 A C 1.786 179.553 177.584 0.306 0.000 1.127 172 A CA 0.131 52.345 52.037 0.295 0.000 0.833 172 A CB 0.039 19.130 19.000 0.151 0.000 1.140 172 A HN 0.276 nan 8.150 nan 0.000 0.502 173 A N -0.249 122.698 122.820 0.211 0.000 1.877 173 A HA 0.327 4.583 4.320 -0.106 0.000 0.216 173 A C 1.479 179.017 177.584 -0.077 0.000 1.186 173 A CA 1.715 53.683 52.037 -0.114 0.000 0.620 173 A CB -0.996 17.913 19.000 -0.151 0.000 0.822 173 A HN 1.900 nan 8.150 nan 0.000 0.443 174 A N 0.354 123.045 122.820 -0.215 0.000 2.302 174 A HA 0.528 4.784 4.320 -0.106 0.000 0.295 174 A C -0.191 177.257 177.584 -0.227 0.000 1.235 174 A CA -0.342 51.333 52.037 -0.603 0.000 0.876 174 A CB -0.164 18.300 19.000 -0.893 0.000 1.133 174 A HN 0.411 nan 8.150 nan 0.000 0.533 175 N N 2.559 121.202 118.700 -0.095 0.000 2.519 175 N HA 0.467 5.143 4.740 -0.106 0.000 0.291 175 N C -1.834 173.727 175.510 0.085 0.000 1.107 175 N CA -0.342 52.717 53.050 0.016 0.000 0.904 175 N CB 0.966 39.470 38.487 0.029 0.000 1.500 175 N HN 0.461 nan 8.380 nan 0.000 0.510 176 I N 2.018 122.668 120.570 0.134 0.000 2.447 176 I HA 0.237 4.343 4.170 -0.106 0.000 0.287 176 I C -0.446 175.792 176.117 0.202 0.000 1.023 176 I CA -0.559 60.856 61.300 0.192 0.000 1.083 176 I CB 1.535 39.693 38.000 0.264 0.000 1.245 176 I HN 0.440 nan 8.210 nan 0.000 0.434 177 D N 5.574 126.068 120.400 0.157 0.000 2.697 177 D HA -0.219 4.357 4.640 -0.106 0.000 0.238 177 D C 0.239 176.604 176.300 0.108 0.000 1.152 177 D CA 0.876 54.965 54.000 0.148 0.000 0.666 177 D CB -0.934 40.000 40.800 0.224 0.000 1.037 177 D HN 0.776 nan 8.370 nan 0.000 0.423 178 N N -0.619 118.123 118.700 0.069 0.000 2.828 178 N HA -0.288 4.388 4.740 -0.106 0.000 0.248 178 N C -0.137 175.378 175.510 0.009 0.000 1.044 178 N CA 1.199 54.265 53.050 0.026 0.000 0.851 178 N CB -1.804 36.679 38.487 -0.007 0.000 1.136 178 N HN 0.768 nan 8.380 nan 0.000 0.572 179 N N -1.093 117.622 118.700 0.026 0.000 2.727 179 N HA -0.226 4.450 4.740 -0.106 0.000 0.249 179 N C -0.541 174.915 175.510 -0.090 0.000 1.048 179 N CA 1.115 54.141 53.050 -0.041 0.000 0.714 179 N CB -1.006 37.472 38.487 -0.014 0.000 0.959 179 N HN 0.636 nan 8.380 nan 0.000 0.544 180 c N 0.885 119.446 118.600 -0.064 0.000 2.712 180 c HA 0.895 5.402 4.570 -0.106 0.000 0.308 180 c C -0.745 173.280 174.090 -0.108 0.000 1.201 180 c CA -0.743 55.506 56.329 -0.133 0.000 1.554 180 c CB 0.812 43.248 42.510 -0.124 0.000 2.117 180 c HN 0.344 nan 8.230 nan 0.000 0.480 181 F N 2.623 122.382 119.950 -0.319 0.000 2.692 181 F HA 0.884 5.348 4.527 -0.104 0.000 0.320 181 F C -1.218 174.426 175.800 -0.260 0.000 1.123 181 F CA -1.195 56.377 58.000 -0.714 0.000 0.961 181 F CB 0.970 39.055 39.000 -1.525 0.000 1.383 181 F HN 0.725 nan 8.300 nan 0.000 0.483 182 Y N -0.231 119.951 120.300 -0.196 0.000 2.576 182 Y HA 0.952 5.507 4.550 0.009 0.000 0.346 182 Y C -1.121 174.963 175.900 0.307 0.000 1.018 182 Y CA -1.763 56.375 58.100 0.062 0.000 1.050 182 Y CB 1.364 39.873 38.460 0.082 0.000 1.280 182 Y HN 0.958 nan 8.280 nan 0.000 0.474 183 A N 1.313 124.340 122.820 0.345 0.000 2.356 183 A HA 0.572 4.829 4.320 -0.106 0.000 0.323 183 A C -1.064 176.665 177.584 0.241 0.000 1.119 183 A CA -1.116 51.047 52.037 0.210 0.000 0.790 183 A CB 1.008 20.118 19.000 0.184 0.000 1.273 183 A HN 0.785 nan 8.150 nan 0.000 0.452 184 E N 1.032 121.317 120.200 0.141 0.000 2.229 184 E HA 0.441 4.727 4.350 -0.106 0.000 0.283 184 E C -1.450 175.099 176.600 -0.086 0.000 1.030 184 E CA -0.318 56.119 56.400 0.063 0.000 0.836 184 E CB 1.064 30.817 29.700 0.088 0.000 1.068 184 E HN 0.362 nan 8.360 nan 0.000 0.401 185 L N 2.511 123.552 121.223 -0.304 0.000 2.346 185 L HA 0.322 4.598 4.340 -0.106 0.000 0.274 185 L C -0.364 176.278 176.870 -0.380 0.000 1.007 185 L CA -0.545 54.035 54.840 -0.434 0.000 0.818 185 L CB 1.644 43.230 42.059 -0.788 0.000 1.284 185 L HN 0.409 nan 8.230 nan 0.000 0.424 186 D N 1.726 122.028 120.400 -0.163 0.000 2.462 186 D HA 0.596 5.173 4.640 -0.106 0.000 0.245 186 D C -0.266 176.058 176.300 0.040 0.000 1.122 186 D CA -0.266 53.715 54.000 -0.031 0.000 0.864 186 D CB 1.950 42.756 40.800 0.009 0.000 1.098 186 D HN 0.576 nan 8.370 nan 0.000 0.541 187 A N 3.883 126.786 122.820 0.139 0.000 2.564 187 A HA 0.114 4.370 4.320 -0.106 0.000 0.279 187 A C 0.771 178.448 177.584 0.155 0.000 1.232 187 A CA -0.483 51.656 52.037 0.169 0.000 0.950 187 A CB -0.309 18.858 19.000 0.278 0.000 1.138 187 A HN 0.373 nan 8.150 nan 0.000 0.526 188 N N 1.547 120.341 118.700 0.157 0.000 3.178 188 N HA 0.148 4.824 4.740 -0.106 0.000 0.300 188 N C -0.408 175.185 175.510 0.140 0.000 1.242 188 N CA 0.510 53.668 53.050 0.179 0.000 1.192 188 N CB -0.364 38.238 38.487 0.191 0.000 1.463 188 N HN 0.361 nan 8.380 nan 0.000 0.539 189 K N 0.673 121.148 120.400 0.125 0.000 2.469 189 K HA 0.335 4.591 4.320 -0.106 0.000 0.268 189 K C -0.834 175.826 176.600 0.101 0.000 1.027 189 K CA -0.892 55.457 56.287 0.102 0.000 0.893 189 K CB 1.345 33.899 32.500 0.091 0.000 1.460 189 K HN 0.267 nan 8.250 nan 0.000 0.449 190 N N 1.448 120.200 118.700 0.087 0.000 2.515 190 N HA 0.254 4.930 4.740 -0.106 0.000 0.279 190 N C -2.711 172.851 175.510 0.087 0.000 1.164 190 N CA -1.367 51.732 53.050 0.081 0.000 0.982 190 N CB 0.293 38.819 38.487 0.066 0.000 1.170 190 N HN 0.149 nan 8.380 nan 0.000 0.474 191 P HA -0.180 nan 4.420 nan 0.000 0.258 191 P C 0.900 178.253 177.300 0.089 0.000 1.128 191 P CA 1.543 64.701 63.100 0.097 0.000 0.760 191 P CB -0.040 31.698 31.700 0.064 0.000 0.715 192 G N 1.998 110.875 108.800 0.128 0.000 2.258 192 G HA2 -0.202 3.694 3.960 -0.106 0.000 0.233 192 G HA3 -0.202 3.694 3.960 -0.106 0.000 0.233 192 G C 0.216 175.167 174.900 0.085 0.000 1.006 192 G CA -0.303 44.827 45.100 0.049 0.000 0.620 192 G HN 0.522 nan 8.290 nan 0.000 0.511 193 E N 0.539 120.806 120.200 0.111 0.000 2.371 193 E HA 0.454 4.741 4.350 -0.106 0.000 0.257 193 E C 0.458 177.141 176.600 0.139 0.000 1.134 193 E CA -0.406 56.054 56.400 0.100 0.000 0.919 193 E CB 0.833 30.584 29.700 0.085 0.000 1.025 193 E HN 0.224 nan 8.360 nan 0.000 0.438 194 I N 1.729 122.365 120.570 0.111 0.000 2.365 194 I HA 0.094 4.200 4.170 -0.106 0.000 0.291 194 I C 0.401 176.571 176.117 0.088 0.000 1.004 194 I CA -0.696 60.673 61.300 0.115 0.000 1.311 194 I CB 0.832 38.887 38.000 0.092 0.000 1.401 194 I HN 0.115 nan 8.210 nan 0.000 0.491 195 V N 6.365 126.328 119.914 0.081 0.000 2.715 195 V HA 0.077 4.133 4.120 -0.106 0.000 0.299 195 V C 0.628 176.743 176.094 0.035 0.000 1.054 195 V CA -0.531 61.801 62.300 0.055 0.000 1.077 195 V CB 0.622 32.472 31.823 0.044 0.000 0.972 195 V HN 0.661 nan 8.190 nan 0.000 0.484 196 K N 4.432 124.843 120.400 0.018 0.000 2.227 196 K HA 0.574 4.831 4.320 -0.106 0.000 0.280 196 K C -1.052 175.539 176.600 -0.015 0.000 1.041 196 K CA -0.396 55.898 56.287 0.010 0.000 0.905 196 K CB 0.616 33.125 32.500 0.014 0.000 1.068 196 K HN 0.611 nan 8.250 nan 0.000 0.470 197 I N 4.231 124.800 120.570 -0.002 0.000 2.410 197 I HA 0.252 4.358 4.170 -0.106 0.000 0.286 197 I C -0.841 175.277 176.117 0.002 0.000 1.009 197 I CA -0.950 60.344 61.300 -0.010 0.000 1.111 197 I CB 1.707 39.709 38.000 0.004 0.000 1.262 197 I HN 0.540 nan 8.210 nan 0.000 0.443 198 N N 5.411 124.113 118.700 0.002 0.000 2.354 198 N HA 0.336 5.012 4.740 -0.106 0.000 0.287 198 N C -0.711 174.804 175.510 0.010 0.000 1.016 198 N CA -0.464 52.590 53.050 0.007 0.000 0.871 198 N CB 2.867 41.359 38.487 0.009 0.000 1.299 198 N HN 0.147 nan 8.380 nan 0.000 0.482 199 V N 4.064 123.978 119.914 -0.000 0.000 2.439 199 V HA 0.172 4.228 4.120 -0.106 0.000 0.271 199 V C -1.722 174.369 176.094 -0.005 0.000 1.040 199 V CA -1.106 61.196 62.300 0.002 0.000 1.002 199 V CB 0.156 31.961 31.823 -0.030 0.000 1.000 199 V HN 0.498 nan 8.190 nan 0.000 0.477 200 P HA 0.021 nan 4.420 nan 0.000 0.264 200 P C 0.811 178.013 177.300 -0.163 0.000 1.179 200 P CA 0.281 63.315 63.100 -0.110 0.000 0.763 200 P CB 0.664 32.209 31.700 -0.259 0.000 0.806 201 A N 3.513 126.235 122.820 -0.164 0.000 1.978 201 A HA -0.232 4.024 4.320 -0.106 0.000 0.220 201 A C 1.862 179.313 177.584 -0.222 0.000 1.170 201 A CA 1.560 53.507 52.037 -0.149 0.000 0.636 201 A CB -0.916 18.019 19.000 -0.108 0.000 0.810 201 A HN 0.701 nan 8.150 nan 0.000 0.448 202 Q N -1.210 118.347 119.800 -0.405 0.000 2.436 202 Q HA -0.020 4.256 4.340 -0.106 0.000 0.209 202 Q C -0.695 175.064 176.000 -0.400 0.000 0.965 202 Q CA 0.473 56.006 55.803 -0.450 0.000 0.910 202 Q CB -0.393 28.027 28.738 -0.528 0.000 0.980 202 Q HN 0.470 nan 8.270 nan 0.000 0.491 203 F N 3.468 123.359 119.950 -0.099 0.000 2.385 203 F HA 0.375 4.827 4.527 -0.126 0.000 0.360 203 F C -2.002 173.708 175.800 -0.151 0.000 1.122 203 F CA -3.445 54.489 58.000 -0.110 0.000 1.090 203 F CB 1.320 40.211 39.000 -0.181 0.000 1.150 203 F HN -0.081 nan 8.300 nan 0.000 0.472 204 P HA 0.195 nan 4.420 nan 0.000 0.237 204 P C -0.620 176.679 177.300 -0.002 0.000 1.788 204 P CA 0.330 63.422 63.100 -0.014 0.000 1.061 204 P CB 0.057 31.717 31.700 -0.068 0.000 1.967 205 I N 1.527 122.048 120.570 -0.081 0.000 2.769 205 I HA 0.339 4.445 4.170 -0.106 0.000 0.298 205 I C 0.013 176.077 176.117 -0.088 0.000 1.128 205 I CA -1.088 60.110 61.300 -0.170 0.000 1.031 205 I CB 2.496 40.071 38.000 -0.708 0.000 1.235 205 I HN 0.105 nan 8.210 nan 0.000 0.423 206 Q N 3.527 123.345 119.800 0.030 0.000 2.282 206 Q HA 0.621 4.897 4.340 -0.106 0.000 0.260 206 Q C -0.926 175.171 176.000 0.162 0.000 0.964 206 Q CA -0.725 55.127 55.803 0.081 0.000 0.880 206 Q CB 3.043 31.848 28.738 0.111 0.000 1.286 206 Q HN 0.338 nan 8.270 nan 0.000 0.445 207 V N 4.553 124.522 119.914 0.090 0.000 2.417 207 V HA 0.588 4.644 4.120 -0.106 0.000 0.291 207 V C -0.513 175.682 176.094 0.168 0.000 1.024 207 V CA -0.605 61.743 62.300 0.079 0.000 0.861 207 V CB 0.658 32.436 31.823 -0.076 0.000 0.985 207 V HN 0.701 nan 8.190 nan 0.000 0.436 208 F N 2.209 122.163 119.950 0.006 0.000 2.650 208 F HA 1.023 5.486 4.527 -0.106 0.000 0.320 208 F C 0.261 176.068 175.800 0.011 0.000 1.091 208 F CA -0.202 57.793 58.000 -0.008 0.000 0.962 208 F CB 1.627 40.601 39.000 -0.044 0.000 1.363 208 F HN 1.041 nan 8.300 nan 0.000 0.482 209 G N 1.496 110.369 108.800 0.122 0.000 2.660 209 G HA2 0.306 4.203 3.960 -0.106 0.000 0.247 209 G HA3 0.306 4.203 3.960 -0.106 0.000 0.247 209 G C -1.853 173.069 174.900 0.036 0.000 1.328 209 G CA -0.318 44.791 45.100 0.014 0.000 0.884 209 G HN 1.468 nan 8.290 nan 0.000 0.531 210 Q N -2.173 117.653 119.800 0.043 0.000 2.391 210 Q HA 0.699 4.975 4.340 -0.106 0.000 0.279 210 Q C -1.272 174.778 176.000 0.083 0.000 1.028 210 Q CA -1.217 54.626 55.803 0.067 0.000 0.836 210 Q CB 2.523 31.314 28.738 0.087 0.000 1.414 210 Q HN 0.965 nan 8.270 nan 0.000 0.397 211 V N 2.293 122.250 119.914 0.071 0.000 2.459 211 V HA 0.468 4.524 4.120 -0.106 0.000 0.295 211 V C -0.875 175.266 176.094 0.078 0.000 1.029 211 V CA -0.731 61.590 62.300 0.035 0.000 0.874 211 V CB 0.706 32.531 31.823 0.002 0.000 0.985 211 V HN 0.767 nan 8.190 nan 0.000 0.438 212 Y N 3.004 123.335 120.300 0.051 0.000 2.453 212 Y HA 0.831 5.319 4.550 -0.104 0.000 0.326 212 Y C -0.248 175.682 175.900 0.051 0.000 1.186 212 Y CA -1.500 56.629 58.100 0.048 0.000 1.200 212 Y CB 0.927 39.412 38.460 0.042 0.000 1.247 212 Y HN 0.289 nan 8.280 nan 0.000 0.482 213 V N 2.857 122.896 119.914 0.208 0.000 2.530 213 V HA 0.537 4.593 4.120 -0.106 0.000 0.282 213 V C 0.387 176.617 176.094 0.227 0.000 1.048 213 V CA -0.211 62.162 62.300 0.122 0.000 0.997 213 V CB 0.420 32.312 31.823 0.115 0.000 0.987 213 V HN 1.018 nan 8.190 nan 0.000 0.477 214 A N 3.997 126.868 122.820 0.085 0.000 2.306 214 A HA 0.643 4.899 4.320 -0.106 0.000 0.314 214 A C -0.043 177.587 177.584 0.077 0.000 1.164 214 A CA -0.780 51.346 52.037 0.149 0.000 0.822 214 A CB 0.525 19.555 19.000 0.051 0.000 1.130 214 A HN 0.999 nan 8.150 nan 0.000 0.496 215 D N 1.016 121.460 120.400 0.074 0.000 2.369 215 D HA 0.149 4.725 4.640 -0.106 0.000 0.241 215 D C 1.320 177.612 176.300 -0.013 0.000 1.271 215 D CA 0.278 54.293 54.000 0.025 0.000 0.942 215 D CB 0.283 41.095 40.800 0.021 0.000 1.129 215 D HN 0.409 nan 8.370 nan 0.000 0.476 216 S N 0.084 115.770 115.700 -0.024 0.000 2.419 216 S HA -0.290 4.116 4.470 -0.106 0.000 0.235 216 S C 1.223 175.781 174.600 -0.071 0.000 1.019 216 S CA 1.292 59.465 58.200 -0.045 0.000 0.982 216 S CB -1.039 62.140 63.200 -0.035 0.000 0.789 216 S HN 0.613 nan 8.310 nan 0.000 0.490 217 N N 2.029 120.684 118.700 -0.075 0.000 2.022 217 N HA -0.068 4.608 4.740 -0.106 0.000 0.194 217 N C 1.754 177.127 175.510 -0.227 0.000 1.057 217 N CA 1.403 54.378 53.050 -0.125 0.000 0.849 217 N CB -0.362 38.069 38.487 -0.094 0.000 1.044 217 N HN 0.221 nan 8.380 nan 0.000 0.424 218 E N 0.886 120.973 120.200 -0.189 0.000 2.097 218 E HA -0.154 4.132 4.350 -0.106 0.000 0.196 218 E C 2.005 178.468 176.600 -0.228 0.000 1.000 218 E CA 1.165 57.414 56.400 -0.253 0.000 0.804 218 E CB -0.703 28.986 29.700 -0.017 0.000 0.740 218 E HN 0.399 nan 8.360 nan 0.000 0.454 219 A N 1.138 123.886 122.820 -0.120 0.000 1.929 219 A HA -0.234 4.022 4.320 -0.106 0.000 0.221 219 A C -0.169 177.364 177.584 -0.084 0.000 1.211 219 A CA 2.230 54.215 52.037 -0.085 0.000 0.657 219 A CB -1.896 17.061 19.000 -0.071 0.000 0.827 219 A HN 0.246 nan 8.150 nan 0.000 0.462 220 P HA -0.165 nan 4.420 nan 0.000 0.216 220 P C 0.536 177.855 177.300 0.032 0.000 1.157 220 P CA 1.606 64.669 63.100 -0.062 0.000 0.880 220 P CB -0.190 31.456 31.700 -0.089 0.000 0.791 221 Y N -2.565 117.732 120.300 -0.004 0.000 2.696 221 Y HA 0.554 5.039 4.550 -0.107 0.000 0.378 221 Y C -0.883 175.016 175.900 -0.001 0.000 1.012 221 Y CA -2.589 55.510 58.100 -0.002 0.000 1.396 221 Y CB -1.032 37.431 38.460 0.005 0.000 1.415 221 Y HN -0.211 nan 8.280 nan 0.000 0.569 222 c N 2.614 121.309 118.600 0.159 0.000 2.319 222 c HA 0.550 5.056 4.570 -0.106 0.000 0.335 222 c C -0.223 173.893 174.090 0.043 0.000 1.274 222 c CA -0.171 56.204 56.329 0.077 0.000 1.806 222 c CB 0.667 43.167 42.510 -0.018 0.000 2.329 222 c HN 0.728 nan 8.230 nan 0.000 0.524 223 Q N 2.600 122.420 119.800 0.034 0.000 2.312 223 Q HA 0.517 4.793 4.340 -0.106 0.000 0.263 223 Q C -0.832 175.165 176.000 -0.006 0.000 0.995 223 Q CA -0.386 55.425 55.803 0.012 0.000 0.853 223 Q CB 2.189 30.941 28.738 0.024 0.000 1.300 223 Q HN 0.669 nan 8.270 nan 0.000 0.448 224 L N 2.962 124.181 121.223 -0.007 0.000 2.260 224 L HA 0.319 4.595 4.340 -0.106 0.000 0.289 224 L C -1.111 175.779 176.870 0.033 0.000 1.057 224 L CA -0.352 54.493 54.840 0.008 0.000 0.811 224 L CB 0.664 42.733 42.059 0.017 0.000 1.184 224 L HN 0.641 nan 8.230 nan 0.000 0.429 225 D N 3.919 124.350 120.400 0.053 0.000 2.163 225 D HA 0.458 5.035 4.640 -0.106 0.000 0.248 225 D C -0.666 175.700 176.300 0.110 0.000 1.035 225 D CA -0.088 53.961 54.000 0.082 0.000 0.872 225 D CB 2.576 43.432 40.800 0.093 0.000 1.183 225 D HN 0.167 nan 8.370 nan 0.000 0.445 226 V N 2.064 122.067 119.914 0.149 0.000 2.531 226 V HA 0.364 4.420 4.120 -0.106 0.000 0.301 226 V C -0.285 175.929 176.094 0.200 0.000 1.034 226 V CA -0.779 61.640 62.300 0.198 0.000 0.865 226 V CB 2.056 34.069 31.823 0.318 0.000 0.995 226 V HN 0.273 nan 8.190 nan 0.000 0.424 227 V N 5.326 125.332 119.914 0.154 0.000 2.495 227 V HA 0.481 4.537 4.120 -0.106 0.000 0.298 227 V C -0.039 176.118 176.094 0.105 0.000 1.031 227 V CA -0.773 61.603 62.300 0.126 0.000 0.871 227 V CB 2.010 33.896 31.823 0.105 0.000 0.988 227 V HN 0.581 nan 8.190 nan 0.000 0.432 228 V N 5.282 125.195 119.914 -0.003 0.000 2.498 228 V HA 0.395 4.451 4.120 -0.106 0.000 0.279 228 V C 0.102 176.123 176.094 -0.122 0.000 1.048 228 V CA -0.205 62.027 62.300 -0.114 0.000 0.967 228 V CB 0.647 32.400 31.823 -0.115 0.000 0.988 228 V HN 0.859 nan 8.190 nan 0.000 0.473 229 H N 1.538 120.556 119.070 -0.088 0.000 2.812 229 H HA 0.386 4.878 4.556 -0.107 0.000 0.355 229 H C -0.967 174.337 175.328 -0.040 0.000 1.207 229 H CA -1.146 54.906 56.048 0.006 0.000 1.217 229 H CB 1.665 31.511 29.762 0.142 0.000 1.874 229 H HN 0.541 nan 8.280 nan 0.000 0.581 230 D N 0.237 120.703 120.400 0.110 0.000 2.378 230 D HA -0.033 4.543 4.640 -0.106 0.000 0.238 230 D C 0.111 176.433 176.300 0.038 0.000 1.180 230 D CA 0.561 54.587 54.000 0.045 0.000 0.895 230 D CB 0.149 40.972 40.800 0.038 0.000 1.192 230 D HN 0.570 nan 8.370 nan 0.000 0.438 231 N N 0.867 119.586 118.700 0.030 0.000 2.758 231 N HA -0.264 4.413 4.740 -0.106 0.000 0.248 231 N C -1.014 174.527 175.510 0.053 0.000 1.076 231 N CA 0.567 53.642 53.050 0.041 0.000 0.696 231 N CB -1.512 36.993 38.487 0.029 0.000 0.979 231 N HN 0.556 nan 8.380 nan 0.000 0.550 232 N N -0.883 117.839 118.700 0.036 0.000 2.714 232 N HA -0.247 4.429 4.740 -0.106 0.000 0.253 232 N C -1.036 174.548 175.510 0.124 0.000 1.024 232 N CA 0.728 53.827 53.050 0.081 0.000 0.726 232 N CB -0.382 38.228 38.487 0.206 0.000 0.908 232 N HN 0.449 nan 8.380 nan 0.000 0.542 233 R N 1.151 121.670 120.500 0.032 0.000 2.387 233 R HA 0.380 4.656 4.340 -0.106 0.000 0.314 233 R C -1.054 175.346 176.300 0.167 0.000 0.958 233 R CA -0.468 55.758 56.100 0.211 0.000 0.846 233 R CB 0.961 31.364 30.300 0.172 0.000 1.147 233 R HN 0.175 nan 8.270 nan 0.000 0.447 234 Y N 1.406 121.826 120.300 0.200 0.000 2.328 234 Y HA 0.196 4.687 4.550 -0.098 0.000 0.333 234 Y C 0.277 175.966 175.900 -0.352 0.000 0.958 234 Y CA -0.720 57.385 58.100 0.008 0.000 1.167 234 Y CB 1.825 40.217 38.460 -0.114 0.000 1.151 234 Y HN 0.372 nan 8.280 nan 0.000 0.470 235 Q N 4.091 123.629 119.800 -0.438 0.000 2.296 235 Q HA 0.522 4.798 4.340 -0.106 0.000 0.257 235 Q C -0.975 174.850 176.000 -0.290 0.000 0.942 235 Q CA -0.797 54.453 55.803 -0.922 0.000 0.939 235 Q CB 1.092 29.348 28.738 -0.803 0.000 1.198 235 Q HN 0.676 nan 8.270 nan 0.000 0.429 236 V N 1.260 121.033 119.914 -0.235 0.000 2.630 236 V HA 0.743 4.799 4.120 -0.106 0.000 0.305 236 V C -0.890 175.184 176.094 -0.035 0.000 1.046 236 V CA -0.671 61.602 62.300 -0.044 0.000 0.934 236 V CB 1.675 33.504 31.823 0.009 0.000 1.003 236 V HN 0.823 nan 8.190 nan 0.000 0.451 237 K N 2.250 122.662 120.400 0.020 0.000 2.548 237 K HA 0.859 5.115 4.320 -0.106 0.000 0.282 237 K C 0.117 176.740 176.600 0.038 0.000 1.006 237 K CA -0.385 55.927 56.287 0.042 0.000 0.892 237 K CB 1.944 34.478 32.500 0.057 0.000 1.499 237 K HN 1.622 nan 8.250 nan 0.000 0.433 238 G N -0.008 108.826 108.800 0.058 0.000 2.484 238 G HA2 -0.188 3.708 3.960 -0.106 0.000 0.225 238 G HA3 -0.188 3.708 3.960 -0.106 0.000 0.225 238 G C -0.507 174.210 174.900 -0.305 0.000 1.250 238 G CA -0.431 44.661 45.100 -0.013 0.000 0.926 238 G HN 1.306 nan 8.290 nan 0.000 0.581 239 c N -1.664 116.692 118.600 -0.406 0.000 3.285 239 c HA 0.975 5.481 4.570 -0.106 0.000 0.320 239 c C -0.300 173.622 174.090 -0.281 0.000 1.411 239 c CA -1.002 54.930 56.329 -0.662 0.000 1.429 239 c CB 1.067 42.929 42.510 -1.079 0.000 1.812 239 c HN 1.238 nan 8.230 nan 0.000 0.454 240 L N 0.697 121.785 121.223 -0.225 0.000 2.415 240 L HA 0.768 5.044 4.340 -0.106 0.000 0.256 240 L C 0.208 177.034 176.870 -0.073 0.000 1.010 240 L CA -0.534 54.255 54.840 -0.085 0.000 0.826 240 L CB 2.007 44.076 42.059 0.016 0.000 1.405 240 L HN 1.115 nan 8.230 nan 0.000 0.410 241 A N 1.351 124.134 122.820 -0.061 0.000 2.354 241 A HA 0.502 4.758 4.320 -0.106 0.000 0.269 241 A C -0.262 177.290 177.584 -0.054 0.000 1.109 241 A CA -0.506 51.493 52.037 -0.064 0.000 0.800 241 A CB 0.265 19.211 19.000 -0.090 0.000 1.045 241 A HN 0.725 nan 8.150 nan 0.000 0.489 242 R N 2.224 122.695 120.500 -0.049 0.000 2.481 242 R HA 0.014 4.290 4.340 -0.106 0.000 0.291 242 R C -0.881 175.341 176.300 -0.131 0.000 0.934 242 R CA 0.634 56.706 56.100 -0.047 0.000 1.116 242 R CB -0.203 30.064 30.300 -0.055 0.000 0.895 242 R HN 0.707 nan 8.270 nan 0.000 0.410 243 Q N 2.479 122.251 119.800 -0.048 0.000 2.321 243 Q HA 0.149 4.426 4.340 -0.106 0.000 0.270 243 Q C -0.200 175.838 176.000 0.065 0.000 1.032 243 Q CA -0.735 55.013 55.803 -0.092 0.000 0.784 243 Q CB 1.422 30.128 28.738 -0.053 0.000 1.264 243 Q HN 0.539 nan 8.270 nan 0.000 0.448 244 Y N 1.028 121.356 120.300 0.046 0.000 2.151 244 Y HA -0.165 4.320 4.550 -0.108 0.000 0.284 244 Y C 0.622 176.565 175.900 0.072 0.000 1.166 244 Y CA 1.145 59.275 58.100 0.050 0.000 1.163 244 Y CB 0.014 38.491 38.460 0.029 0.000 0.974 244 Y HN 0.272 nan 8.280 nan 0.000 0.511 245 K N 0.971 121.520 120.400 0.248 0.000 2.118 245 K HA 0.281 4.537 4.320 -0.106 0.000 0.254 245 K C -2.459 174.293 176.600 0.252 0.000 0.961 245 K CA -2.076 54.331 56.287 0.200 0.000 0.876 245 K CB 0.797 33.390 32.500 0.154 0.000 1.077 245 K HN -0.122 nan 8.250 nan 0.000 0.440 246 P HA 0.071 nan 4.420 nan 0.000 0.270 246 P C -0.918 176.558 177.300 0.294 0.000 1.223 246 P CA 0.036 63.245 63.100 0.182 0.000 0.785 246 P CB 0.233 31.987 31.700 0.091 0.000 0.923 247 F N -2.594 117.388 119.950 0.053 0.000 2.693 247 F HA 0.698 5.150 4.527 -0.125 0.000 0.309 247 F C -0.622 175.221 175.800 0.071 0.000 1.129 247 F CA -1.248 56.776 58.000 0.040 0.000 0.948 247 F CB 0.829 39.838 39.000 0.015 0.000 1.315 247 F HN 0.390 nan 8.300 nan 0.000 0.447 248 G N 2.110 111.013 108.800 0.171 0.000 2.367 248 G HA2 0.621 4.517 3.960 -0.106 0.000 0.314 248 G HA3 0.621 4.517 3.960 -0.106 0.000 0.314 248 G C -1.611 173.392 174.900 0.172 0.000 1.130 248 G CA -0.927 44.261 45.100 0.147 0.000 0.864 248 G HN 0.776 nan 8.290 nan 0.000 0.486 249 L N 1.700 123.007 121.223 0.140 0.000 2.313 249 L HA 0.369 4.645 4.340 -0.106 0.000 0.283 249 L C 0.248 177.044 176.870 -0.122 0.000 1.013 249 L CA -0.656 54.173 54.840 -0.017 0.000 0.816 249 L CB 2.007 44.012 42.059 -0.090 0.000 1.236 249 L HN 0.430 nan 8.230 nan 0.000 0.419 250 S N 2.359 117.880 115.700 -0.298 0.000 2.586 250 S HA 0.665 5.072 4.470 -0.106 0.000 0.274 250 S C -0.741 173.376 174.600 -0.805 0.000 1.281 250 S CA -0.222 57.752 58.200 -0.377 0.000 1.035 250 S CB 0.775 63.799 63.200 -0.294 0.000 0.962 250 S HN 0.251 nan 8.310 nan 0.000 0.512 251 F N 0.364 119.838 119.950 -0.794 0.000 2.588 251 F HA 0.582 5.046 4.527 -0.106 0.000 0.310 251 F C 0.212 175.531 175.800 -0.802 0.000 1.082 251 F CA -1.022 56.441 58.000 -0.894 0.000 0.929 251 F CB 1.372 39.449 39.000 -1.540 0.000 1.254 251 F HN 0.598 nan 8.300 nan 0.000 0.455 252 A N 1.964 124.669 122.820 -0.190 0.000 2.409 252 A HA 0.568 4.824 4.320 -0.106 0.000 0.262 252 A C -0.385 177.268 177.584 0.114 0.000 1.113 252 A CA -0.484 51.514 52.037 -0.065 0.000 0.790 252 A CB 0.170 19.191 19.000 0.035 0.000 1.046 252 A HN 0.568 nan 8.150 nan 0.000 0.496 253 V N 3.490 123.448 119.914 0.073 0.000 2.673 253 V HA -0.017 4.039 4.120 -0.106 0.000 0.303 253 V C 1.035 177.222 176.094 0.155 0.000 1.046 253 V CA 0.348 62.723 62.300 0.125 0.000 1.126 253 V CB 0.841 32.468 31.823 -0.326 0.000 0.934 253 V HN 1.064 nan 8.190 nan 0.000 0.487 254 Q N 2.352 122.277 119.800 0.209 0.000 2.387 254 Q HA 0.114 4.390 4.340 -0.106 0.000 0.208 254 Q C 0.874 176.922 176.000 0.079 0.000 0.935 254 Q CA 0.384 56.260 55.803 0.122 0.000 0.891 254 Q CB -0.092 28.678 28.738 0.055 0.000 1.007 254 Q HN 0.724 nan 8.270 nan 0.000 0.548 255 N N 1.861 120.609 118.700 0.080 0.000 2.462 255 N HA 0.033 4.710 4.740 -0.106 0.000 0.242 255 N C 0.528 176.096 175.510 0.097 0.000 1.010 255 N CA 0.283 53.379 53.050 0.077 0.000 0.939 255 N CB 1.138 39.667 38.487 0.069 0.000 1.127 255 N HN 0.127 nan 8.380 nan 0.000 0.509 256 T N -0.092 114.504 114.554 0.070 0.000 2.976 256 T HA 0.002 4.288 4.350 -0.106 0.000 0.257 256 T C 0.974 175.697 174.700 0.038 0.000 1.051 256 T CA 0.550 62.686 62.100 0.061 0.000 1.141 256 T CB 0.023 68.903 68.868 0.020 0.000 0.881 256 T HN 0.215 nan 8.240 nan 0.000 0.461 257 D N 2.361 122.766 120.400 0.008 0.000 2.133 257 D HA -0.033 4.543 4.640 -0.106 0.000 0.195 257 D C 2.344 178.660 176.300 0.027 0.000 0.997 257 D CA 1.648 55.640 54.000 -0.013 0.000 0.840 257 D CB -0.526 40.280 40.800 0.011 0.000 0.947 257 D HN 0.591 nan 8.370 nan 0.000 0.452 258 A N -0.401 122.462 122.820 0.071 0.000 1.930 258 A HA -0.136 4.121 4.320 -0.106 0.000 0.215 258 A C 2.126 179.769 177.584 0.099 0.000 1.176 258 A CA 0.744 52.827 52.037 0.076 0.000 0.632 258 A CB -0.744 18.305 19.000 0.081 0.000 0.819 258 A HN 0.271 nan 8.150 nan 0.000 0.445 259 Y N 0.772 121.074 120.300 0.003 0.000 2.163 259 Y HA -0.050 4.434 4.550 -0.110 0.000 0.288 259 Y C 2.663 178.566 175.900 0.004 0.000 1.136 259 Y CA 1.164 59.273 58.100 0.015 0.000 1.147 259 Y CB -0.618 37.862 38.460 0.034 0.000 0.987 259 Y HN 0.300 nan 8.280 nan 0.000 0.509 260 A N 0.605 123.463 122.820 0.063 0.000 1.865 260 A HA -0.196 4.061 4.320 -0.106 0.000 0.217 260 A C 2.446 180.008 177.584 -0.035 0.000 1.191 260 A CA 2.397 54.409 52.037 -0.042 0.000 0.623 260 A CB -1.624 17.245 19.000 -0.218 0.000 0.826 260 A HN 0.611 nan 8.150 nan 0.000 0.444 261 A N -0.389 122.421 122.820 -0.016 0.000 1.933 261 A HA 0.162 4.419 4.320 -0.106 0.000 0.218 261 A C 2.494 180.050 177.584 -0.046 0.000 1.175 261 A CA 2.129 54.158 52.037 -0.014 0.000 0.628 261 A CB -0.981 18.025 19.000 0.010 0.000 0.814 261 A HN 1.101 nan 8.150 nan 0.000 0.444 262 A N -0.040 122.742 122.820 -0.063 0.000 1.902 262 A HA -0.085 4.172 4.320 -0.106 0.000 0.217 262 A C 2.127 179.641 177.584 -0.117 0.000 1.181 262 A CA 1.514 53.502 52.037 -0.080 0.000 0.623 262 A CB -0.582 18.365 19.000 -0.088 0.000 0.818 262 A HN 0.492 nan 8.150 nan 0.000 0.443 263 I N -0.445 120.014 120.570 -0.184 0.000 2.179 263 I HA -0.272 3.834 4.170 -0.106 0.000 0.242 263 I C 2.304 178.379 176.117 -0.071 0.000 1.088 263 I CA 1.417 62.627 61.300 -0.150 0.000 1.357 263 I CB -0.329 37.551 38.000 -0.200 0.000 1.051 263 I HN 0.302 nan 8.210 nan 0.000 0.409 264 I N 0.338 120.873 120.570 -0.057 0.000 2.194 264 I HA -0.368 3.739 4.170 -0.106 0.000 0.246 264 I C 2.563 178.610 176.117 -0.117 0.000 1.093 264 I CA 1.652 62.908 61.300 -0.074 0.000 1.355 264 I CB -0.349 37.605 38.000 -0.076 0.000 1.046 264 I HN 0.319 nan 8.210 nan 0.000 0.413 265 Q N -0.024 119.709 119.800 -0.112 0.000 2.123 265 Q HA -0.133 4.143 4.340 -0.106 0.000 0.199 265 Q C 2.358 178.341 176.000 -0.030 0.000 0.966 265 Q CA 1.017 56.769 55.803 -0.086 0.000 0.845 265 Q CB -0.076 28.649 28.738 -0.020 0.000 0.907 265 Q HN 0.451 nan 8.270 nan 0.000 0.439 266 R N 0.498 120.981 120.500 -0.028 0.000 2.105 266 R HA -0.171 4.105 4.340 -0.106 0.000 0.239 266 R C 2.186 178.495 176.300 0.016 0.000 1.135 266 R CA 1.427 57.522 56.100 -0.008 0.000 0.967 266 R CB -0.144 30.143 30.300 -0.022 0.000 0.861 266 R HN 0.392 nan 8.270 nan 0.000 0.442 267 Q N 0.378 120.182 119.800 0.008 0.000 2.137 267 Q HA -0.028 4.248 4.340 -0.106 0.000 0.198 267 Q C 2.293 178.262 176.000 -0.052 0.000 0.960 267 Q CA 0.870 56.698 55.803 0.042 0.000 0.847 267 Q CB 0.018 28.777 28.738 0.035 0.000 0.915 267 Q HN 0.335 nan 8.270 nan 0.000 0.448 268 L N 0.314 121.487 121.223 -0.084 0.000 2.079 268 L HA -0.210 4.066 4.340 -0.106 0.000 0.210 268 L C 2.544 179.401 176.870 -0.021 0.000 1.081 268 L CA 1.220 56.009 54.840 -0.085 0.000 0.752 268 L CB -0.364 41.637 42.059 -0.098 0.000 0.896 268 L HN 0.179 nan 8.230 nan 0.000 0.433 269 R N 0.119 120.627 120.500 0.012 0.000 2.073 269 R HA -0.206 4.070 4.340 -0.106 0.000 0.234 269 R C 2.349 178.672 176.300 0.037 0.000 1.134 269 R CA 1.496 57.614 56.100 0.031 0.000 0.952 269 R CB -0.262 30.059 30.300 0.034 0.000 0.850 269 R HN 0.240 nan 8.270 nan 0.000 0.433 270 K N 0.794 121.231 120.400 0.062 0.000 2.209 270 K HA -0.105 4.151 4.320 -0.106 0.000 0.204 270 K C 1.825 178.493 176.600 0.112 0.000 1.048 270 K CA 0.984 57.337 56.287 0.110 0.000 0.940 270 K CB 0.054 32.676 32.500 0.204 0.000 0.729 270 K HN 0.145 nan 8.250 nan 0.000 0.451 271 L N -0.839 120.406 121.223 0.037 0.000 2.446 271 L HA 0.089 4.365 4.340 -0.106 0.000 0.219 271 L C 1.031 177.898 176.870 -0.005 0.000 1.116 271 L CA 0.571 55.398 54.840 -0.021 0.000 0.844 271 L CB 0.237 42.193 42.059 -0.172 0.000 0.970 271 L HN 0.504 nan 8.230 nan 0.000 0.457 272 G N 0.911 109.715 108.800 0.008 0.000 2.149 272 G HA2 -0.267 3.630 3.960 -0.106 0.000 0.235 272 G HA3 -0.267 3.630 3.960 -0.106 0.000 0.235 272 G C 0.139 175.042 174.900 0.005 0.000 1.018 272 G CA -0.260 44.847 45.100 0.011 0.000 0.728 272 G HN 0.265 nan 8.290 nan 0.000 0.508 273 I N 0.969 121.538 120.570 -0.001 0.000 2.312 273 I HA 0.251 4.358 4.170 -0.106 0.000 0.291 273 I C 0.752 176.901 176.117 0.055 0.000 1.031 273 I CA -0.469 60.838 61.300 0.011 0.000 1.293 273 I CB 1.280 39.271 38.000 -0.016 0.000 1.403 273 I HN 0.204 nan 8.210 nan 0.000 0.484 274 E N 6.605 126.841 120.200 0.059 0.000 2.316 274 E HA 0.247 4.533 4.350 -0.106 0.000 0.275 274 E C -1.556 175.132 176.600 0.147 0.000 1.029 274 E CA -0.223 56.223 56.400 0.077 0.000 0.871 274 E CB 0.909 30.630 29.700 0.035 0.000 1.022 274 E HN 0.417 nan 8.360 nan 0.000 0.418 275 F N 4.583 124.524 119.950 -0.015 0.000 2.588 275 F HA 0.388 4.852 4.527 -0.105 0.000 0.314 275 F C -0.792 175.002 175.800 -0.011 0.000 1.134 275 F CA -0.644 57.348 58.000 -0.014 0.000 0.961 275 F CB 1.437 40.428 39.000 -0.016 0.000 1.239 275 F HN 0.470 nan 8.300 nan 0.000 0.448 276 N N 3.501 121.706 118.700 -0.825 0.000 2.301 276 N HA 0.173 4.849 4.740 -0.106 0.000 0.247 276 N C 0.134 175.197 175.510 -0.744 0.000 1.347 276 N CA -0.116 52.577 53.050 -0.596 0.000 0.844 276 N CB 1.665 39.986 38.487 -0.276 0.000 1.332 276 N HN 0.730 nan 8.380 nan 0.000 0.494 277 G N 0.609 108.546 108.800 -1.439 0.000 2.583 277 G HA2 0.395 4.291 3.960 -0.106 0.000 0.280 277 G HA3 0.395 4.291 3.960 -0.106 0.000 0.280 277 G C -0.055 174.684 174.900 -0.269 0.000 1.376 277 G CA -0.295 44.390 45.100 -0.690 0.000 1.043 277 G HN -0.087 nan 8.290 nan 0.000 0.538 278 K N -0.995 119.400 120.400 -0.008 0.000 2.098 278 K HA 0.440 4.696 4.320 -0.106 0.000 0.257 278 K C -0.729 176.006 176.600 0.225 0.000 0.999 278 K CA -0.478 55.868 56.287 0.098 0.000 0.924 278 K CB 1.942 34.474 32.500 0.054 0.000 1.028 278 K HN 0.097 nan 8.250 nan 0.000 0.466 279 V N 4.098 124.112 119.914 0.166 0.000 2.383 279 V HA 0.264 4.320 4.120 -0.106 0.000 0.275 279 V C -0.151 175.997 176.094 0.089 0.000 1.036 279 V CA -0.529 61.850 62.300 0.132 0.000 0.889 279 V CB 0.512 32.395 31.823 0.099 0.000 0.985 279 V HN 0.500 nan 8.190 nan 0.000 0.459 280 L N 5.978 127.250 121.223 0.082 0.000 2.342 280 L HA 0.640 4.916 4.340 -0.106 0.000 0.271 280 L C -0.448 176.457 176.870 0.057 0.000 1.008 280 L CA -0.588 54.290 54.840 0.063 0.000 0.818 280 L CB 2.027 44.122 42.059 0.059 0.000 1.296 280 L HN 0.445 nan 8.230 nan 0.000 0.427 281 L N 3.245 124.498 121.223 0.049 0.000 2.551 281 L HA 0.332 4.608 4.340 -0.106 0.000 0.248 281 L C -2.146 174.750 176.870 0.043 0.000 1.509 281 L CA -1.272 53.597 54.840 0.048 0.000 0.842 281 L CB 0.687 42.772 42.059 0.044 0.000 1.087 281 L HN 0.426 nan 8.230 nan 0.000 0.512 282 P HA 0.190 nan 4.420 nan 0.000 0.275 282 P C -0.309 177.016 177.300 0.042 0.000 1.266 282 P CA -0.220 62.903 63.100 0.039 0.000 0.793 282 P CB 1.138 32.861 31.700 0.038 0.000 1.074 283 Q N -1.293 118.531 119.800 0.040 0.000 2.214 283 Q HA 0.178 4.454 4.340 -0.106 0.000 0.229 283 Q C 0.151 176.180 176.000 0.049 0.000 0.835 283 Q CA 0.092 55.922 55.803 0.045 0.000 0.953 283 Q CB 0.517 29.280 28.738 0.041 0.000 1.131 283 Q HN 0.385 nan 8.270 nan 0.000 0.501 284 K N 2.063 122.490 120.400 0.045 0.000 2.098 284 K HA 0.317 4.573 4.320 -0.106 0.000 0.261 284 K C -2.454 174.175 176.600 0.048 0.000 0.987 284 K CA -2.190 54.127 56.287 0.049 0.000 0.916 284 K CB 0.683 33.208 32.500 0.043 0.000 1.039 284 K HN -0.134 nan 8.250 nan 0.000 0.455 285 P HA -0.051 nan 4.420 nan 0.000 0.270 285 P C -1.077 176.247 177.300 0.039 0.000 1.223 285 P CA -0.019 63.111 63.100 0.049 0.000 0.785 285 P CB 0.558 32.299 31.700 0.069 0.000 0.923 286 Q N 1.454 121.273 119.800 0.031 0.000 2.413 286 Q HA 0.278 4.554 4.340 -0.106 0.000 0.258 286 Q C -0.395 175.617 176.000 0.020 0.000 1.037 286 Q CA -0.569 55.249 55.803 0.025 0.000 0.764 286 Q CB 1.399 30.150 28.738 0.022 0.000 1.217 286 Q HN 0.403 nan 8.270 nan 0.000 0.490 287 Q N 0.582 120.395 119.800 0.022 0.000 2.332 287 Q HA 0.626 4.902 4.340 -0.106 0.000 0.263 287 Q C 0.332 176.340 176.000 0.013 0.000 0.979 287 Q CA 0.440 56.254 55.803 0.018 0.000 0.885 287 Q CB 1.169 29.919 28.738 0.020 0.000 1.218 287 Q HN 0.788 nan 8.270 nan 0.000 0.405 288 G N 0.896 109.701 108.800 0.008 0.000 2.430 288 G HA2 0.346 4.243 3.960 -0.106 0.000 0.300 288 G HA3 0.346 4.243 3.960 -0.106 0.000 0.300 288 G C -1.847 173.053 174.900 0.000 0.000 1.330 288 G CA -0.919 44.184 45.100 0.004 0.000 0.813 288 G HN 0.471 nan 8.290 nan 0.000 0.487 289 Q N -0.057 119.742 119.800 -0.002 0.000 2.267 289 Q HA 0.581 4.857 4.340 -0.106 0.000 0.255 289 Q C -0.136 175.858 176.000 -0.011 0.000 0.923 289 Q CA -0.632 55.168 55.803 -0.005 0.000 0.925 289 Q CB 1.409 30.144 28.738 -0.004 0.000 1.195 289 Q HN 0.690 nan 8.270 nan 0.000 0.417 290 L N 5.300 126.516 121.223 -0.012 0.000 2.534 290 L HA 0.053 4.329 4.340 -0.106 0.000 0.271 290 L C -0.497 176.361 176.870 -0.021 0.000 1.178 290 L CA 0.983 55.812 54.840 -0.019 0.000 0.907 290 L CB 0.237 42.286 42.059 -0.017 0.000 1.164 290 L HN 1.005 nan 8.230 nan 0.000 0.482 291 L N 5.075 126.281 121.223 -0.028 0.000 2.575 291 L HA 0.557 4.833 4.340 -0.106 0.000 0.228 291 L C 0.587 177.438 176.870 -0.031 0.000 1.075 291 L CA 0.440 55.263 54.840 -0.028 0.000 0.867 291 L CB -0.104 41.936 42.059 -0.032 0.000 1.097 291 L HN 0.839 nan 8.230 nan 0.000 0.485 292 A N 0.326 123.125 122.820 -0.036 0.000 2.522 292 A HA 0.579 4.835 4.320 -0.106 0.000 0.294 292 A C -1.588 175.975 177.584 -0.035 0.000 1.001 292 A CA -0.601 51.417 52.037 -0.033 0.000 0.642 292 A CB 1.381 20.359 19.000 -0.036 0.000 1.326 292 A HN -0.026 nan 8.150 nan 0.000 0.435 293 K N 0.576 120.965 120.400 -0.018 0.000 2.607 293 K HA 0.638 4.894 4.320 -0.106 0.000 0.287 293 K C -1.945 174.678 176.600 0.038 0.000 0.996 293 K CA -0.573 55.709 56.287 -0.008 0.000 0.876 293 K CB 1.754 34.236 32.500 -0.030 0.000 1.496 293 K HN 1.383 nan 8.250 nan 0.000 0.415 294 H N 1.582 120.616 119.070 -0.059 0.000 2.717 294 H HA 0.577 5.069 4.556 -0.106 0.000 0.366 294 H C -1.670 173.639 175.328 -0.032 0.000 1.132 294 H CA -0.568 55.457 56.048 -0.039 0.000 1.180 294 H CB 1.500 31.239 29.762 -0.037 0.000 1.678 294 H HN 0.511 nan 8.280 nan 0.000 0.537 295 L N 3.844 124.664 121.223 -0.670 0.000 2.346 295 L HA 0.421 4.698 4.340 -0.106 0.000 0.276 295 L C 0.305 176.873 176.870 -0.503 0.000 1.006 295 L CA -0.999 53.592 54.840 -0.415 0.000 0.817 295 L CB 2.041 43.949 42.059 -0.252 0.000 1.272 295 L HN 0.836 nan 8.230 nan 0.000 0.421 296 S N 1.922 117.521 115.700 -0.167 0.000 2.617 296 S HA 0.284 4.691 4.470 -0.106 0.000 0.259 296 S C 0.095 174.683 174.600 -0.021 0.000 1.301 296 S CA -0.739 57.459 58.200 -0.004 0.000 0.984 296 S CB 0.613 63.933 63.200 0.201 0.000 0.954 296 S HN 0.479 nan 8.310 nan 0.000 0.572 297 K N 1.824 122.253 120.400 0.048 0.000 2.440 297 K HA 0.159 4.415 4.320 -0.106 0.000 0.270 297 K C -2.131 174.513 176.600 0.072 0.000 0.980 297 K CA -0.914 55.404 56.287 0.052 0.000 0.953 297 K CB -0.233 32.316 32.500 0.081 0.000 0.925 297 K HN 0.554 nan 8.250 nan 0.000 0.497 298 P HA 0.005 nan 4.420 nan 0.000 0.278 298 P C 0.725 178.111 177.300 0.143 0.000 1.266 298 P CA -0.469 62.672 63.100 0.068 0.000 0.807 298 P CB 0.629 32.353 31.700 0.040 0.000 1.094 299 L N 2.313 123.661 121.223 0.208 0.000 2.034 299 L HA -0.178 4.098 4.340 -0.106 0.000 0.217 299 L C -0.932 176.030 176.870 0.155 0.000 1.077 299 L CA 2.974 57.952 54.840 0.230 0.000 0.769 299 L CB -2.442 39.753 42.059 0.227 0.000 0.890 299 L HN 0.368 nan 8.230 nan 0.000 0.435 300 P HA -0.104 nan 4.420 nan 0.000 0.218 300 P C 1.001 178.356 177.300 0.091 0.000 1.149 300 P CA 1.513 64.672 63.100 0.099 0.000 0.817 300 P CB -0.108 31.638 31.700 0.077 0.000 0.785 301 D N -0.526 119.929 120.400 0.092 0.000 2.103 301 D HA -0.071 4.506 4.640 -0.106 0.000 0.199 301 D C 2.139 178.499 176.300 0.100 0.000 0.978 301 D CA 0.950 55.000 54.000 0.083 0.000 0.829 301 D CB -0.587 40.260 40.800 0.077 0.000 0.981 301 D HN 0.147 nan 8.370 nan 0.000 0.464 302 L N 0.858 122.163 121.223 0.138 0.000 1.997 302 L HA -0.235 4.042 4.340 -0.106 0.000 0.216 302 L C 2.762 179.709 176.870 0.127 0.000 1.074 302 L CA 1.138 56.077 54.840 0.166 0.000 0.763 302 L CB -0.655 41.562 42.059 0.263 0.000 0.890 302 L HN 0.056 nan 8.230 nan 0.000 0.434 303 L N -0.335 120.958 121.223 0.117 0.000 2.046 303 L HA -0.242 4.034 4.340 -0.106 0.000 0.208 303 L C 2.730 179.627 176.870 0.045 0.000 1.077 303 L CA 1.470 56.356 54.840 0.078 0.000 0.747 303 L CB -0.454 41.651 42.059 0.076 0.000 0.896 303 L HN 0.284 nan 8.230 nan 0.000 0.432 304 K N 0.612 121.044 120.400 0.053 0.000 2.057 304 K HA -0.229 4.027 4.320 -0.106 0.000 0.206 304 K C 2.235 178.853 176.600 0.030 0.000 1.050 304 K CA 1.387 57.696 56.287 0.037 0.000 0.935 304 K CB 0.034 32.562 32.500 0.048 0.000 0.715 304 K HN 0.068 nan 8.250 nan 0.000 0.439 305 K N 0.544 120.972 120.400 0.046 0.000 2.057 305 K HA -0.154 4.102 4.320 -0.106 0.000 0.206 305 K C 2.225 178.844 176.600 0.032 0.000 1.050 305 K CA 1.495 57.807 56.287 0.041 0.000 0.935 305 K CB -0.137 32.395 32.500 0.054 0.000 0.715 305 K HN 0.197 nan 8.250 nan 0.000 0.439 306 M N 0.310 119.933 119.600 0.038 0.000 2.082 306 M HA -0.253 4.163 4.480 -0.106 0.000 0.258 306 M C 1.930 178.220 176.300 -0.016 0.000 1.071 306 M CA 1.808 57.123 55.300 0.024 0.000 1.103 306 M CB -0.043 32.581 32.600 0.040 0.000 1.307 306 M HN 0.201 nan 8.290 nan 0.000 0.409 307 M N -0.063 119.508 119.600 -0.048 0.000 2.175 307 M HA -0.137 4.280 4.480 -0.106 0.000 0.264 307 M C 1.960 178.212 176.300 -0.081 0.000 1.063 307 M CA 1.449 56.675 55.300 -0.124 0.000 1.119 307 M CB -1.121 31.343 32.600 -0.226 0.000 1.377 307 M HN 0.225 nan 8.290 nan 0.000 0.415 308 K N 0.318 120.701 120.400 -0.028 0.000 2.076 308 K HA -0.005 4.251 4.320 -0.106 0.000 0.204 308 K C 1.772 178.379 176.600 0.010 0.000 1.051 308 K CA 1.000 57.288 56.287 0.003 0.000 0.949 308 K CB -0.012 32.501 32.500 0.021 0.000 0.726 308 K HN 0.349 nan 8.250 nan 0.000 0.443 309 K N 0.095 120.503 120.400 0.012 0.000 2.355 309 K HA 0.083 4.340 4.320 -0.106 0.000 0.198 309 K C 0.048 176.665 176.600 0.028 0.000 1.039 309 K CA 0.011 56.312 56.287 0.023 0.000 1.075 309 K CB 0.659 33.174 32.500 0.025 0.000 0.870 309 K HN -0.076 nan 8.250 nan 0.000 0.540 310 S N 2.503 118.210 115.700 0.011 0.000 3.797 310 S HA -0.137 4.269 4.470 -0.106 0.000 0.374 310 S C -0.580 174.039 174.600 0.033 0.000 0.970 310 S CA 0.218 58.423 58.200 0.008 0.000 1.177 310 S CB -1.288 61.913 63.200 0.002 0.000 0.891 310 S HN 0.427 nan 8.310 nan 0.000 0.491 311 D N 1.324 121.744 120.400 0.033 0.000 2.344 311 D HA 0.166 4.742 4.640 -0.106 0.000 0.253 311 D C 1.362 177.690 176.300 0.046 0.000 1.255 311 D CA -0.279 53.746 54.000 0.042 0.000 0.894 311 D CB 0.325 41.150 40.800 0.041 0.000 1.067 311 D HN 0.456 nan 8.370 nan 0.000 0.492 312 N N 3.112 121.842 118.700 0.050 0.000 2.166 312 N HA -0.169 4.507 4.740 -0.106 0.000 0.186 312 N C 1.378 176.941 175.510 0.087 0.000 1.019 312 N CA 1.035 54.111 53.050 0.043 0.000 0.856 312 N CB 0.063 38.556 38.487 0.011 0.000 0.993 312 N HN 0.500 nan 8.380 nan 0.000 0.426 313 Q N 0.613 120.466 119.800 0.089 0.000 2.167 313 Q HA 0.132 4.408 4.340 -0.106 0.000 0.202 313 Q C 2.110 178.180 176.000 0.116 0.000 0.970 313 Q CA 0.566 56.439 55.803 0.118 0.000 0.855 313 Q CB -0.168 28.622 28.738 0.087 0.000 0.911 313 Q HN 0.431 nan 8.270 nan 0.000 0.438 314 I N -0.013 120.617 120.570 0.099 0.000 2.202 314 I HA -0.267 3.840 4.170 -0.106 0.000 0.242 314 I C 2.153 178.366 176.117 0.160 0.000 1.091 314 I CA 0.955 62.330 61.300 0.126 0.000 1.368 314 I CB -0.451 37.619 38.000 0.118 0.000 1.058 314 I HN 0.175 nan 8.210 nan 0.000 0.410 315 A N 0.624 123.517 122.820 0.121 0.000 1.883 315 A HA -0.263 3.993 4.320 -0.106 0.000 0.217 315 A C 1.993 179.658 177.584 0.135 0.000 1.186 315 A CA 2.275 54.378 52.037 0.110 0.000 0.624 315 A CB -0.637 18.395 19.000 0.052 0.000 0.822 315 A HN 0.372 nan 8.150 nan 0.000 0.444 316 D N -0.360 120.129 120.400 0.148 0.000 2.183 316 D HA -0.038 4.539 4.640 -0.106 0.000 0.203 316 D C 2.331 178.689 176.300 0.096 0.000 0.969 316 D CA 1.341 55.426 54.000 0.142 0.000 0.842 316 D CB -0.221 40.772 40.800 0.321 0.000 0.957 316 D HN 0.440 nan 8.370 nan 0.000 0.484 317 S N 1.084 116.892 115.700 0.180 0.000 2.356 317 S HA -0.087 4.319 4.470 -0.106 0.000 0.223 317 S C 2.290 177.153 174.600 0.438 0.000 1.032 317 S CA 0.557 58.946 58.200 0.315 0.000 1.005 317 S CB -0.383 62.974 63.200 0.262 0.000 0.867 317 S HN 0.244 nan 8.310 nan 0.000 0.449 318 L N 0.102 121.564 121.223 0.398 0.000 2.079 318 L HA -0.148 4.128 4.340 -0.106 0.000 0.210 318 L C 2.347 179.315 176.870 0.163 0.000 1.081 318 L CA 1.475 56.484 54.840 0.281 0.000 0.752 318 L CB -0.551 41.632 42.059 0.207 0.000 0.896 318 L HN 0.250 nan 8.230 nan 0.000 0.433 319 F N 0.923 120.861 119.950 -0.020 0.000 2.095 319 F HA -0.215 4.249 4.527 -0.106 0.000 0.298 319 F C 2.692 178.393 175.800 -0.164 0.000 1.104 319 F CA 1.648 59.584 58.000 -0.107 0.000 1.232 319 F CB -0.157 38.754 39.000 -0.148 0.000 0.987 319 F HN -0.105 nan 8.300 nan 0.000 0.475 320 R N -0.351 120.047 120.500 -0.170 0.000 2.161 320 R HA 0.123 4.399 4.340 -0.106 0.000 0.213 320 R C 2.307 178.656 176.300 0.082 0.000 1.055 320 R CA 0.727 56.650 56.100 -0.295 0.000 0.996 320 R CB -0.572 29.258 30.300 -0.784 0.000 0.901 320 R HN 0.338 nan 8.270 nan 0.000 0.456 321 A N 0.939 123.909 122.820 0.250 0.000 1.969 321 A HA -0.080 4.176 4.320 -0.106 0.000 0.218 321 A C 2.269 179.876 177.584 0.039 0.000 1.169 321 A CA 1.025 53.231 52.037 0.283 0.000 0.635 321 A CB -0.332 18.772 19.000 0.173 0.000 0.810 321 A HN 0.068 nan 8.150 nan 0.000 0.445 322 V N -0.201 119.656 119.914 -0.096 0.000 2.295 322 V HA -0.256 3.800 4.120 -0.106 0.000 0.246 322 V C 3.071 179.078 176.094 -0.145 0.000 1.049 322 V CA 2.000 64.188 62.300 -0.187 0.000 1.024 322 V CB -1.156 30.516 31.823 -0.252 0.000 0.648 322 V HN 0.611 nan 8.190 nan 0.000 0.447 323 A N -0.553 122.181 122.820 -0.143 0.000 1.902 323 A HA -0.243 4.013 4.320 -0.106 0.000 0.217 323 A C 2.118 179.760 177.584 0.096 0.000 1.181 323 A CA 2.044 54.049 52.037 -0.054 0.000 0.623 323 A CB -0.748 18.226 19.000 -0.043 0.000 0.818 323 A HN 0.529 nan 8.150 nan 0.000 0.443 324 F N 1.607 121.595 119.950 0.062 0.000 2.095 324 F HA -0.236 4.227 4.527 -0.105 0.000 0.298 324 F C 1.834 177.684 175.800 0.084 0.000 1.104 324 F CA 2.352 60.425 58.000 0.122 0.000 1.232 324 F CB -0.569 38.544 39.000 0.188 0.000 0.987 324 F HN 0.304 nan 8.300 nan 0.000 0.475 325 N N -1.574 117.128 118.700 0.004 0.000 2.270 325 N HA -0.174 4.502 4.740 -0.106 0.000 0.181 325 N C 1.633 177.069 175.510 -0.123 0.000 1.016 325 N CA 1.168 54.154 53.050 -0.106 0.000 0.870 325 N CB -0.522 37.990 38.487 0.042 0.000 0.979 325 N HN 0.347 nan 8.380 nan 0.000 0.431 326 Y N -0.055 120.072 120.300 -0.288 0.000 2.163 326 Y HA -0.137 4.350 4.550 -0.106 0.000 0.288 326 Y C 1.045 176.705 175.900 -0.400 0.000 1.136 326 Y CA 1.423 59.279 58.100 -0.408 0.000 1.147 326 Y CB -0.225 37.860 38.460 -0.625 0.000 0.987 326 Y HN 0.096 nan 8.280 nan 0.000 0.509 327 Y N 0.728 120.965 120.300 -0.105 0.000 2.466 327 Y HA 0.157 4.643 4.550 -0.106 0.000 0.272 327 Y C 0.531 176.300 175.900 -0.218 0.000 1.169 327 Y CA -0.331 57.662 58.100 -0.178 0.000 1.285 327 Y CB -0.237 38.177 38.460 -0.077 0.000 1.078 327 Y HN -0.084 nan 8.280 nan 0.000 0.523 328 K N 1.301 121.578 120.400 -0.205 0.000 3.177 328 K HA -0.251 4.006 4.320 -0.106 0.000 0.266 328 K C -0.266 176.176 176.600 -0.264 0.000 0.937 328 K CA 0.826 56.903 56.287 -0.351 0.000 0.702 328 K CB -1.956 30.419 32.500 -0.208 0.000 1.365 328 K HN 0.690 nan 8.250 nan 0.000 0.466 329 R N -2.853 117.526 120.500 -0.202 0.000 2.734 329 R HA 0.530 4.806 4.340 -0.106 0.000 0.271 329 R C -3.178 173.289 176.300 0.278 0.000 1.021 329 R CA -2.229 53.893 56.100 0.037 0.000 0.893 329 R CB 0.879 31.210 30.300 0.052 0.000 1.244 329 R HN -0.296 nan 8.270 nan 0.000 0.464 330 P HA 0.013 nan 4.420 nan 0.000 0.265 330 P C -1.028 176.460 177.300 0.314 0.000 1.187 330 P CA 0.240 63.578 63.100 0.396 0.000 0.766 330 P CB 0.593 32.435 31.700 0.236 0.000 0.820 331 A N 2.341 125.367 122.820 0.342 0.000 2.291 331 A HA 0.568 4.824 4.320 -0.106 0.000 0.311 331 A C 0.255 177.880 177.584 0.070 0.000 1.224 331 A CA -0.332 51.827 52.037 0.202 0.000 0.821 331 A CB 0.471 19.599 19.000 0.213 0.000 1.172 331 A HN 0.515 nan 8.150 nan 0.000 0.494 332 S N 1.398 117.129 115.700 0.051 0.000 2.693 332 S HA 0.561 4.967 4.470 -0.106 0.000 0.276 332 S C 0.615 175.239 174.600 0.040 0.000 1.192 332 S CA -0.417 57.827 58.200 0.073 0.000 0.994 332 S CB 0.195 63.450 63.200 0.092 0.000 1.012 332 S HN 0.474 nan 8.310 nan 0.000 0.550 333 F N 0.739 120.685 119.950 -0.008 0.000 2.250 333 F HA -0.129 4.333 4.527 -0.108 0.000 0.301 333 F C 2.641 178.501 175.800 0.099 0.000 1.077 333 F CA 1.285 59.350 58.000 0.109 0.000 1.348 333 F CB -0.303 38.757 39.000 0.100 0.000 1.040 333 F HN 0.495 nan 8.300 nan 0.000 0.509 334 Q N -0.302 119.622 119.800 0.207 0.000 2.123 334 Q HA -0.117 4.159 4.340 -0.106 0.000 0.199 334 Q C 2.148 178.172 176.000 0.041 0.000 0.966 334 Q CA 0.886 56.761 55.803 0.120 0.000 0.845 334 Q CB -0.657 28.126 28.738 0.075 0.000 0.907 334 Q HN 0.342 nan 8.270 nan 0.000 0.439 335 L N -0.075 121.158 121.223 0.016 0.000 2.083 335 L HA -0.050 4.226 4.340 -0.106 0.000 0.209 335 L C 1.942 178.757 176.870 -0.090 0.000 1.083 335 L CA 1.931 56.780 54.840 0.014 0.000 0.752 335 L CB -0.913 41.183 42.059 0.063 0.000 0.899 335 L HN 0.313 nan 8.230 nan 0.000 0.433 336 G N -2.173 106.412 108.800 -0.359 0.000 2.421 336 G HA2 -0.267 3.629 3.960 -0.106 0.000 0.216 336 G HA3 -0.267 3.629 3.960 -0.106 0.000 0.216 336 G C 1.498 175.825 174.900 -0.955 0.000 1.171 336 G CA 1.193 45.669 45.100 -1.040 0.000 0.775 336 G HN 0.374 nan 8.290 nan 0.000 0.543 337 T N 1.156 115.511 114.554 -0.331 0.000 2.635 337 T HA -0.147 4.139 4.350 -0.106 0.000 0.267 337 T C 2.280 176.922 174.700 -0.095 0.000 1.040 337 T CA 1.214 63.324 62.100 0.017 0.000 1.156 337 T CB -0.273 68.674 68.868 0.133 0.000 0.863 337 T HN 0.047 nan 8.240 nan 0.000 0.430 338 L N 1.070 122.270 121.223 -0.038 0.000 2.017 338 L HA 0.018 4.294 4.340 -0.106 0.000 0.208 338 L C 2.745 179.658 176.870 0.070 0.000 1.073 338 L CA 1.883 56.749 54.840 0.044 0.000 0.745 338 L CB -1.428 40.704 42.059 0.122 0.000 0.894 338 L HN 0.269 nan 8.230 nan 0.000 0.432 339 A N -1.456 121.388 122.820 0.039 0.000 1.877 339 A HA -0.160 4.097 4.320 -0.106 0.000 0.216 339 A C 2.336 179.690 177.584 -0.383 0.000 1.186 339 A CA 2.024 53.918 52.037 -0.239 0.000 0.620 339 A CB -0.931 17.826 19.000 -0.404 0.000 0.822 339 A HN 0.252 nan 8.150 nan 0.000 0.443 340 V N -0.107 119.614 119.914 -0.321 0.000 2.427 340 V HA -0.225 3.831 4.120 -0.106 0.000 0.248 340 V C 2.443 178.385 176.094 -0.254 0.000 1.051 340 V CA 2.237 64.385 62.300 -0.254 0.000 1.048 340 V CB -0.622 31.147 31.823 -0.090 0.000 0.666 340 V HN 0.523 nan 8.190 nan 0.000 0.456 341 K N 0.072 120.278 120.400 -0.324 0.000 2.026 341 K HA -0.172 4.084 4.320 -0.106 0.000 0.208 341 K C 2.538 179.093 176.600 -0.076 0.000 1.048 341 K CA 1.694 57.761 56.287 -0.367 0.000 0.929 341 K CB -0.368 31.876 32.500 -0.426 0.000 0.713 341 K HN 0.442 nan 8.250 nan 0.000 0.439 342 S N 1.044 116.706 115.700 -0.063 0.000 2.356 342 S HA -0.129 4.277 4.470 -0.106 0.000 0.223 342 S C 1.976 176.559 174.600 -0.028 0.000 1.032 342 S CA 1.065 59.283 58.200 0.030 0.000 1.005 342 S CB -0.232 63.073 63.200 0.175 0.000 0.867 342 S HN 0.210 nan 8.310 nan 0.000 0.449 343 I N 1.328 121.766 120.570 -0.221 0.000 2.226 343 I HA -0.134 3.973 4.170 -0.106 0.000 0.245 343 I C 2.197 178.251 176.117 -0.105 0.000 1.100 343 I CA 1.093 62.248 61.300 -0.242 0.000 1.374 343 I CB -0.269 37.450 38.000 -0.467 0.000 1.057 343 I HN 0.321 nan 8.210 nan 0.000 0.413 344 L N -0.347 120.852 121.223 -0.041 0.000 2.240 344 L HA -0.154 4.122 4.340 -0.106 0.000 0.211 344 L C 2.514 179.390 176.870 0.011 0.000 1.106 344 L CA 1.022 55.861 54.840 -0.001 0.000 0.793 344 L CB -0.590 41.577 42.059 0.180 0.000 0.927 344 L HN 0.309 nan 8.230 nan 0.000 0.446 345 Q N 0.432 120.289 119.800 0.096 0.000 2.050 345 Q HA -0.221 4.055 4.340 -0.106 0.000 0.202 345 Q C 2.167 178.181 176.000 0.025 0.000 0.980 345 Q CA 1.535 57.381 55.803 0.072 0.000 0.840 345 Q CB -0.041 28.764 28.738 0.111 0.000 0.898 345 Q HN 0.373 nan 8.270 nan 0.000 0.424 346 K N 0.188 120.604 120.400 0.027 0.000 2.173 346 K HA -0.198 4.058 4.320 -0.106 0.000 0.207 346 K C 1.812 178.417 176.600 0.008 0.000 1.046 346 K CA 1.123 57.426 56.287 0.027 0.000 0.929 346 K CB 0.040 32.566 32.500 0.043 0.000 0.720 346 K HN 0.193 nan 8.250 nan 0.000 0.453 347 Q N -1.108 118.664 119.800 -0.045 0.000 2.403 347 Q HA 0.068 4.344 4.340 -0.106 0.000 0.203 347 Q C 1.125 177.094 176.000 -0.051 0.000 0.932 347 Q CA 0.874 56.638 55.803 -0.065 0.000 0.945 347 Q CB 1.382 29.939 28.738 -0.303 0.000 1.045 347 Q HN 0.576 nan 8.270 nan 0.000 0.511 348 G N 0.326 109.099 108.800 -0.046 0.000 2.211 348 G HA2 -0.177 3.720 3.960 -0.106 0.000 0.201 348 G HA3 -0.177 3.720 3.960 -0.106 0.000 0.201 348 G C 0.165 175.019 174.900 -0.075 0.000 0.997 348 G CA -0.434 44.650 45.100 -0.027 0.000 0.652 348 G HN 0.219 nan 8.290 nan 0.000 0.500 349 I N 1.516 121.999 120.570 -0.146 0.000 2.556 349 I HA 0.351 4.457 4.170 -0.106 0.000 0.284 349 I C 0.822 176.757 176.117 -0.303 0.000 1.114 349 I CA 0.054 61.192 61.300 -0.270 0.000 1.418 349 I CB 0.574 38.345 38.000 -0.383 0.000 1.394 349 I HN 0.132 nan 8.210 nan 0.000 0.552 350 R N 5.175 125.470 120.500 -0.342 0.000 2.343 350 R HA 0.361 4.637 4.340 -0.106 0.000 0.320 350 R C -0.089 175.979 176.300 -0.387 0.000 0.956 350 R CA -0.450 55.506 56.100 -0.240 0.000 0.836 350 R CB 1.237 31.483 30.300 -0.089 0.000 1.151 350 R HN 0.394 nan 8.270 nan 0.000 0.450 351 F N 1.130 121.076 119.950 -0.006 0.000 2.698 351 F HA 0.153 4.616 4.527 -0.107 0.000 0.295 351 F C 1.966 177.812 175.800 0.077 0.000 1.124 351 F CA 0.834 58.835 58.000 0.003 0.000 1.426 351 F CB -0.030 38.932 39.000 -0.063 0.000 1.120 351 F HN 0.933 nan 8.300 nan 0.000 0.583 352 G N 1.329 110.252 108.800 0.205 0.000 2.651 352 G HA2 -0.426 3.470 3.960 -0.106 0.000 0.315 352 G HA3 -0.426 3.470 3.960 -0.106 0.000 0.315 352 G C 0.550 175.580 174.900 0.217 0.000 1.258 352 G CA 0.794 46.007 45.100 0.188 0.000 1.002 352 G HN 0.434 nan 8.290 nan 0.000 0.551 353 N N 0.969 119.842 118.700 0.290 0.000 2.320 353 N HA 0.426 5.103 4.740 -0.106 0.000 0.237 353 N C 0.164 175.662 175.510 -0.021 0.000 1.129 353 N CA 0.204 53.365 53.050 0.185 0.000 0.854 353 N CB 0.577 39.191 38.487 0.212 0.000 1.083 353 N HN 0.419 nan 8.380 nan 0.000 0.504 354 S N 0.905 116.622 115.700 0.028 0.000 2.566 354 S HA 0.090 4.497 4.470 -0.106 0.000 0.280 354 S C 0.178 174.648 174.600 -0.217 0.000 1.343 354 S CA 0.123 58.210 58.200 -0.190 0.000 1.036 354 S CB 0.755 64.038 63.200 0.138 0.000 0.866 354 S HN 0.159 nan 8.310 nan 0.000 0.526 355 I N 2.922 123.335 120.570 -0.261 0.000 2.382 355 I HA 0.317 4.424 4.170 -0.106 0.000 0.286 355 I C -0.538 175.533 176.117 -0.076 0.000 1.002 355 I CA -0.201 61.010 61.300 -0.149 0.000 1.135 355 I CB 0.964 38.877 38.000 -0.145 0.000 1.288 355 I HN 0.462 nan 8.210 nan 0.000 0.448 356 L N 5.732 126.920 121.223 -0.058 0.000 2.313 356 L HA 0.435 4.712 4.340 -0.106 0.000 0.273 356 L C 1.065 177.981 176.870 0.076 0.000 1.028 356 L CA -0.191 54.645 54.840 -0.006 0.000 0.871 356 L CB 1.559 43.573 42.059 -0.074 0.000 1.242 356 L HN 0.718 nan 8.230 nan 0.000 0.434 357 A N 1.980 124.849 122.820 0.080 0.000 2.147 357 A HA 0.124 4.380 4.320 -0.106 0.000 0.211 357 A C 0.284 177.976 177.584 0.180 0.000 1.160 357 A CA 0.636 52.764 52.037 0.152 0.000 0.781 357 A CB -0.111 18.975 19.000 0.143 0.000 0.842 357 A HN 0.736 nan 8.150 nan 0.000 0.475 358 D N -4.548 115.814 120.400 -0.064 0.000 2.752 358 D HA 0.445 5.021 4.640 -0.106 0.000 0.313 358 D C 0.809 176.443 176.300 -1.110 0.000 1.225 358 D CA 0.144 53.902 54.000 -0.403 0.000 0.976 358 D CB 0.420 41.379 40.800 0.266 0.000 1.443 358 D HN -0.101 nan 8.370 nan 0.000 0.515 359 G N -1.161 106.917 108.800 -1.203 0.000 2.595 359 G HA2 -0.003 3.894 3.960 -0.106 0.000 0.213 359 G HA3 -0.003 3.894 3.960 -0.106 0.000 0.213 359 G C 1.101 175.896 174.900 -0.175 0.000 1.141 359 G CA 0.724 45.451 45.100 -0.621 0.000 0.806 359 G HN 0.524 nan 8.290 nan 0.000 0.530 360 S N -0.574 115.070 115.700 -0.092 0.000 2.470 360 S HA 0.331 4.737 4.470 -0.106 0.000 0.225 360 S C 1.918 176.460 174.600 -0.096 0.000 1.006 360 S CA 1.086 59.253 58.200 -0.055 0.000 0.934 360 S CB -0.030 63.148 63.200 -0.037 0.000 0.778 360 S HN 1.434 nan 8.310 nan 0.000 0.517 361 G N 1.149 109.892 108.800 -0.095 0.000 2.143 361 G HA2 -0.236 3.660 3.960 -0.106 0.000 0.249 361 G HA3 -0.236 3.660 3.960 -0.106 0.000 0.249 361 G C 0.525 175.313 174.900 -0.187 0.000 0.981 361 G CA 0.429 45.464 45.100 -0.108 0.000 0.665 361 G HN 0.500 nan 8.290 nan 0.000 0.528 362 L N 0.628 121.679 121.223 -0.287 0.000 2.156 362 L HA 0.124 4.400 4.340 -0.106 0.000 0.208 362 L C 2.143 178.756 176.870 -0.429 0.000 1.095 362 L CA 1.065 55.589 54.840 -0.528 0.000 0.770 362 L CB -0.402 41.005 42.059 -1.087 0.000 0.914 362 L HN 0.394 nan 8.230 nan 0.000 0.439 363 S N 0.010 115.602 115.700 -0.180 0.000 2.558 363 S HA -0.004 4.402 4.470 -0.106 0.000 0.288 363 S C 1.269 175.819 174.600 -0.084 0.000 1.318 363 S CA -0.391 57.818 58.200 0.015 0.000 1.056 363 S CB 0.539 63.836 63.200 0.161 0.000 0.853 363 S HN 0.163 nan 8.310 nan 0.000 0.505 364 R N 2.459 122.880 120.500 -0.132 0.000 2.310 364 R HA 0.081 4.357 4.340 -0.106 0.000 0.202 364 R C 0.926 177.232 176.300 0.011 0.000 0.933 364 R CA 0.600 56.641 56.100 -0.098 0.000 1.054 364 R CB -0.468 29.768 30.300 -0.106 0.000 0.985 364 R HN 0.776 nan 8.270 nan 0.000 0.489 365 H N -0.567 118.497 119.070 -0.010 0.000 2.563 365 H HA 0.150 4.643 4.556 -0.105 0.000 0.264 365 H C 0.106 175.404 175.328 -0.050 0.000 0.957 365 H CA -0.550 55.484 56.048 -0.024 0.000 1.173 365 H CB 0.473 30.228 29.762 -0.011 0.000 1.420 365 H HN -0.000 nan 8.280 nan 0.000 0.551 366 N N 1.732 120.470 118.700 0.062 0.000 2.458 366 N HA 0.050 4.727 4.740 -0.106 0.000 0.258 366 N C -0.649 174.834 175.510 -0.044 0.000 1.219 366 N CA 0.690 53.742 53.050 0.002 0.000 0.902 366 N CB 1.170 39.649 38.487 -0.013 0.000 1.076 366 N HN 0.243 nan 8.380 nan 0.000 0.455 367 L N 2.230 123.394 121.223 -0.097 0.000 2.491 367 L HA 0.422 4.698 4.340 -0.106 0.000 0.267 367 L C -1.137 175.667 176.870 -0.111 0.000 0.971 367 L CA -0.662 54.077 54.840 -0.168 0.000 0.857 367 L CB 1.781 43.567 42.059 -0.455 0.000 1.226 367 L HN 0.113 nan 8.230 nan 0.000 0.408 368 V N 1.479 121.497 119.914 0.173 0.000 2.888 368 V HA 0.709 4.765 4.120 -0.106 0.000 0.309 368 V C -0.047 176.420 176.094 0.621 0.000 1.114 368 V CA -0.713 61.841 62.300 0.423 0.000 0.940 368 V CB 2.004 34.109 31.823 0.470 0.000 1.021 368 V HN 0.760 nan 8.190 nan 0.000 0.426 369 A N 4.220 127.415 122.820 0.626 0.000 2.293 369 A HA 0.782 5.038 4.320 -0.106 0.000 0.302 369 A C -1.783 176.029 177.584 0.380 0.000 1.119 369 A CA -1.586 50.715 52.037 0.439 0.000 0.823 369 A CB 0.778 19.890 19.000 0.188 0.000 1.097 369 A HN 0.672 nan 8.150 nan 0.000 0.491 370 P HA -0.242 nan 4.420 nan 0.000 0.216 370 P C 1.220 178.499 177.300 -0.036 0.000 1.153 370 P CA 2.172 65.180 63.100 -0.154 0.000 0.858 370 P CB 0.059 31.638 31.700 -0.201 0.000 0.789 371 K N -1.430 118.983 120.400 0.023 0.000 2.283 371 K HA -0.033 4.223 4.320 -0.106 0.000 0.202 371 K C 1.478 178.107 176.600 0.049 0.000 1.048 371 K CA 1.548 57.845 56.287 0.016 0.000 0.948 371 K CB -1.114 31.390 32.500 0.007 0.000 0.742 371 K HN 0.029 nan 8.250 nan 0.000 0.458 372 T N 1.246 115.869 114.554 0.116 0.000 2.809 372 T HA -0.077 4.209 4.350 -0.106 0.000 0.260 372 T C 1.659 176.500 174.700 0.236 0.000 1.039 372 T CA 1.290 63.468 62.100 0.130 0.000 1.141 372 T CB -0.170 68.808 68.868 0.185 0.000 0.869 372 T HN 0.215 nan 8.240 nan 0.000 0.437 373 M N 1.582 121.373 119.600 0.318 0.000 2.108 373 M HA 0.006 4.423 4.480 -0.106 0.000 0.261 373 M C 1.958 178.296 176.300 0.063 0.000 1.066 373 M CA 1.309 56.748 55.300 0.233 0.000 1.107 373 M CB -0.788 31.890 32.600 0.129 0.000 1.356 373 M HN 0.209 nan 8.290 nan 0.000 0.406 374 L N -0.120 121.104 121.223 0.002 0.000 2.042 374 L HA -0.175 4.101 4.340 -0.106 0.000 0.210 374 L C 2.491 179.373 176.870 0.020 0.000 1.076 374 L CA 2.500 57.317 54.840 -0.038 0.000 0.749 374 L CB -1.217 40.816 42.059 -0.044 0.000 0.893 374 L HN 0.642 nan 8.230 nan 0.000 0.432 375 S N -1.702 114.027 115.700 0.048 0.000 2.400 375 S HA -0.158 4.248 4.470 -0.106 0.000 0.232 375 S C 1.867 176.538 174.600 0.118 0.000 1.025 375 S CA 1.440 59.676 58.200 0.060 0.000 0.993 375 S CB -1.127 62.079 63.200 0.009 0.000 0.808 375 S HN 0.282 nan 8.310 nan 0.000 0.478 376 V N 1.692 121.702 119.914 0.160 0.000 2.548 376 V HA 0.017 4.074 4.120 -0.106 0.000 0.249 376 V C 2.496 178.744 176.094 0.257 0.000 1.055 376 V CA 1.373 63.815 62.300 0.237 0.000 1.065 376 V CB -0.739 31.310 31.823 0.377 0.000 0.681 376 V HN 0.468 nan 8.190 nan 0.000 0.462 377 L N -0.336 120.981 121.223 0.155 0.000 2.093 377 L HA -0.172 4.105 4.340 -0.106 0.000 0.208 377 L C 2.532 179.573 176.870 0.285 0.000 1.085 377 L CA 1.564 56.501 54.840 0.161 0.000 0.755 377 L CB -0.531 41.396 42.059 -0.221 0.000 0.904 377 L HN 0.379 nan 8.230 nan 0.000 0.435 378 E N -0.808 119.508 120.200 0.193 0.000 2.106 378 E HA -0.263 4.023 4.350 -0.106 0.000 0.192 378 E C 1.989 178.696 176.600 0.178 0.000 0.984 378 E CA 1.315 57.822 56.400 0.177 0.000 0.806 378 E CB -0.136 29.635 29.700 0.118 0.000 0.750 378 E HN 0.449 nan 8.360 nan 0.000 0.458 379 Y N 1.196 121.552 120.300 0.093 0.000 2.200 379 Y HA -0.195 4.291 4.550 -0.107 0.000 0.290 379 Y C 1.958 177.906 175.900 0.080 0.000 1.137 379 Y CA 1.307 59.452 58.100 0.074 0.000 1.163 379 Y CB -0.098 38.409 38.460 0.079 0.000 0.988 379 Y HN -0.064 nan 8.280 nan 0.000 0.518 380 I N 0.178 120.900 120.570 0.254 0.000 2.118 380 I HA -0.402 3.705 4.170 -0.106 0.000 0.241 380 I C 2.665 178.759 176.117 -0.039 0.000 1.070 380 I CA 1.576 62.969 61.300 0.155 0.000 1.327 380 I CB -0.698 37.512 38.000 0.350 0.000 1.034 380 I HN 0.375 nan 8.210 nan 0.000 0.405 381 A N 0.193 122.989 122.820 -0.041 0.000 1.898 381 A HA -0.236 4.021 4.320 -0.106 0.000 0.216 381 A C 2.254 179.738 177.584 -0.167 0.000 1.181 381 A CA 1.656 53.565 52.037 -0.213 0.000 0.620 381 A CB -0.464 18.393 19.000 -0.239 0.000 0.819 381 A HN 0.213 nan 8.150 nan 0.000 0.442 382 K N 1.014 121.337 120.400 -0.128 0.000 2.074 382 K HA -0.125 4.131 4.320 -0.106 0.000 0.209 382 K C 0.778 177.251 176.600 -0.211 0.000 1.048 382 K CA 1.914 58.114 56.287 -0.146 0.000 0.926 382 K CB -0.450 31.971 32.500 -0.131 0.000 0.713 382 K HN 0.544 nan 8.250 nan 0.000 0.444 383 N N 0.656 119.171 118.700 -0.308 0.000 2.238 383 N HA -0.037 4.639 4.740 -0.106 0.000 0.222 383 N C 0.647 176.003 175.510 -0.256 0.000 1.133 383 N CA 0.076 52.925 53.050 -0.335 0.000 0.854 383 N CB 0.703 38.837 38.487 -0.587 0.000 1.041 383 N HN 0.240 nan 8.380 nan 0.000 0.510 384 E N 2.060 122.131 120.200 -0.214 0.000 2.130 384 E HA -0.220 4.066 4.350 -0.106 0.000 0.196 384 E C 1.443 177.883 176.600 -0.266 0.000 0.998 384 E CA 1.430 57.712 56.400 -0.197 0.000 0.806 384 E CB -0.173 29.428 29.700 -0.164 0.000 0.738 384 E HN 0.226 nan 8.360 nan 0.000 0.459 385 D N -0.365 119.910 120.400 -0.208 0.000 2.182 385 D HA -0.190 4.386 4.640 -0.106 0.000 0.201 385 D C 1.491 177.588 176.300 -0.338 0.000 0.986 385 D CA 1.149 55.035 54.000 -0.190 0.000 0.847 385 D CB 0.119 40.864 40.800 -0.093 0.000 0.942 385 D HN 0.228 nan 8.370 nan 0.000 0.467 386 K N -0.630 119.578 120.400 -0.320 0.000 2.284 386 K HA 0.113 4.369 4.320 -0.106 0.000 0.198 386 K C 2.127 178.503 176.600 -0.374 0.000 1.048 386 K CA 0.077 56.194 56.287 -0.283 0.000 0.987 386 K CB 0.583 33.003 32.500 -0.134 0.000 0.800 386 K HN 0.160 nan 8.250 nan 0.000 0.486 387 L N -1.012 119.982 121.223 -0.380 0.000 2.388 387 L HA 0.107 4.383 4.340 -0.106 0.000 0.209 387 L C -0.138 176.675 176.870 -0.096 0.000 1.061 387 L CA 0.283 55.027 54.840 -0.160 0.000 0.834 387 L CB -0.144 41.885 42.059 -0.050 0.000 1.029 387 L HN 0.297 nan 8.230 nan 0.000 0.473 388 H N -1.222 117.864 119.070 0.027 0.000 2.791 388 H HA -0.167 4.325 4.556 -0.107 0.000 0.302 388 H C 1.015 176.383 175.328 0.066 0.000 1.198 388 H CA 0.121 56.189 56.048 0.034 0.000 1.145 388 H CB -1.928 27.853 29.762 0.032 0.000 1.385 388 H HN 0.225 nan 8.280 nan 0.000 0.409 389 L N -0.515 120.799 121.223 0.150 0.000 2.446 389 L HA -0.023 4.253 4.340 -0.106 0.000 0.219 389 L C 2.233 179.287 176.870 0.306 0.000 1.116 389 L CA 0.266 55.228 54.840 0.203 0.000 0.844 389 L CB -0.169 42.021 42.059 0.218 0.000 0.970 389 L HN 0.414 nan 8.230 nan 0.000 0.457 390 M N 0.106 119.832 119.600 0.211 0.000 2.117 390 M HA -0.218 4.199 4.480 -0.106 0.000 0.262 390 M C 2.148 178.611 176.300 0.270 0.000 1.065 390 M CA 1.693 57.105 55.300 0.187 0.000 1.114 390 M CB -0.922 31.616 32.600 -0.102 0.000 1.361 390 M HN 0.395 nan 8.290 nan 0.000 0.408 391 E N 0.488 120.796 120.200 0.180 0.000 2.409 391 E HA -0.143 4.143 4.350 -0.106 0.000 0.198 391 E C 1.371 178.068 176.600 0.162 0.000 1.024 391 E CA 1.637 58.124 56.400 0.146 0.000 0.861 391 E CB -0.481 29.278 29.700 0.098 0.000 0.788 391 E HN 0.597 nan 8.360 nan 0.000 0.521 392 T N -1.768 112.898 114.554 0.188 0.000 3.088 392 T HA 0.054 4.340 4.350 -0.106 0.000 0.259 392 T C 0.494 175.229 174.700 0.058 0.000 1.122 392 T CA -0.309 61.838 62.100 0.078 0.000 1.095 392 T CB -0.494 68.369 68.868 -0.009 0.000 0.930 392 T HN 0.064 nan 8.240 nan 0.000 0.508 393 F N 2.755 122.747 119.950 0.070 0.000 2.484 393 F HA 0.383 4.847 4.527 -0.105 0.000 0.360 393 F C -2.034 173.799 175.800 0.056 0.000 1.101 393 F CA -2.622 55.420 58.000 0.071 0.000 1.251 393 F CB 0.294 39.357 39.000 0.106 0.000 1.132 393 F HN -0.065 nan 8.300 nan 0.000 0.570 394 P HA 0.042 nan 4.420 nan 0.000 0.266 394 P C -0.723 176.670 177.300 0.154 0.000 1.193 394 P CA 0.432 63.614 63.100 0.136 0.000 0.770 394 P CB 0.476 32.238 31.700 0.103 0.000 0.836 395 I N 1.269 121.900 120.570 0.102 0.000 2.433 395 I HA 0.418 4.525 4.170 -0.106 0.000 0.292 395 I C 0.253 176.401 176.117 0.052 0.000 1.001 395 I CA -1.060 60.289 61.300 0.083 0.000 1.119 395 I CB 1.813 39.856 38.000 0.071 0.000 1.289 395 I HN 0.257 nan 8.210 nan 0.000 0.438 396 A N 4.469 127.312 122.820 0.039 0.000 2.522 396 A HA 0.449 4.706 4.320 -0.106 0.000 0.256 396 A C 1.311 178.900 177.584 0.008 0.000 1.086 396 A CA 0.721 52.766 52.037 0.013 0.000 0.763 396 A CB -0.590 18.405 19.000 -0.009 0.000 1.024 396 A HN 1.326 nan 8.150 nan 0.000 0.502 397 G N 1.116 109.919 108.800 0.005 0.000 2.184 397 G HA2 -0.250 3.647 3.960 -0.106 0.000 0.264 397 G HA3 -0.250 3.647 3.960 -0.106 0.000 0.264 397 G C 0.668 175.573 174.900 0.009 0.000 0.975 397 G CA 0.784 45.885 45.100 0.002 0.000 0.642 397 G HN 1.264 nan 8.290 nan 0.000 0.536 398 V N 0.240 120.164 119.914 0.018 0.000 3.444 398 V HA 0.389 4.446 4.120 -0.106 0.000 0.210 398 V C 0.893 177.002 176.094 0.024 0.000 1.217 398 V CA 1.614 63.927 62.300 0.021 0.000 1.302 398 V CB 0.480 32.319 31.823 0.027 0.000 1.341 398 V HN 0.639 nan 8.190 nan 0.000 0.522 399 D N -1.397 119.023 120.400 0.033 0.000 2.732 399 D HA 0.541 5.117 4.640 -0.106 0.000 0.292 399 D C 0.530 176.853 176.300 0.039 0.000 1.135 399 D CA 0.144 54.165 54.000 0.034 0.000 1.071 399 D CB 1.012 41.834 40.800 0.037 0.000 1.457 399 D HN 0.641 nan 8.370 nan 0.000 0.547 400 G N -0.510 108.311 108.800 0.035 0.000 2.578 400 G HA2 -0.274 3.623 3.960 -0.106 0.000 0.275 400 G HA3 -0.274 3.623 3.960 -0.106 0.000 0.275 400 G C 0.915 175.835 174.900 0.032 0.000 1.271 400 G CA 1.559 46.680 45.100 0.035 0.000 0.941 400 G HN 1.341 nan 8.290 nan 0.000 0.564 401 T N -0.836 113.737 114.554 0.033 0.000 3.118 401 T HA 0.242 4.529 4.350 -0.106 0.000 0.260 401 T C 2.045 176.763 174.700 0.029 0.000 1.139 401 T CA 1.663 63.781 62.100 0.030 0.000 1.085 401 T CB -0.250 68.634 68.868 0.028 0.000 0.934 401 T HN 1.397 nan 8.240 nan 0.000 0.518 402 I N -0.392 120.199 120.570 0.035 0.000 3.914 402 I HA 0.348 4.454 4.170 -0.106 0.000 0.333 402 I C 1.934 178.062 176.117 0.018 0.000 1.449 402 I CA -0.253 61.062 61.300 0.026 0.000 1.135 402 I CB -0.262 37.757 38.000 0.030 0.000 1.073 402 I HN 0.139 nan 8.210 nan 0.000 0.401 403 S N 1.438 117.150 115.700 0.020 0.000 2.402 403 S HA -0.103 4.303 4.470 -0.106 0.000 0.233 403 S C 1.683 176.286 174.600 0.006 0.000 1.030 403 S CA 1.383 59.592 58.200 0.014 0.000 1.003 403 S CB -0.761 62.448 63.200 0.015 0.000 0.813 403 S HN 0.624 nan 8.310 nan 0.000 0.477 404 G N 0.167 108.969 108.800 0.003 0.000 3.596 404 G HA2 0.311 4.207 3.960 -0.106 0.000 0.274 404 G HA3 0.311 4.207 3.960 -0.106 0.000 0.274 404 G C 0.188 175.083 174.900 -0.008 0.000 1.007 404 G CA -0.824 44.274 45.100 -0.004 0.000 0.825 404 G HN 0.431 nan 8.290 nan 0.000 0.508 405 R N 1.217 121.713 120.500 -0.006 0.000 2.501 405 R HA 0.167 4.443 4.340 -0.106 0.000 0.319 405 R C 1.825 178.114 176.300 -0.018 0.000 0.913 405 R CA 0.752 56.844 56.100 -0.012 0.000 1.104 405 R CB 0.204 30.498 30.300 -0.010 0.000 0.901 405 R HN 0.066 nan 8.270 nan 0.000 0.407 406 G N 3.293 112.080 108.800 -0.022 0.000 2.505 406 G HA2 -0.315 3.581 3.960 -0.106 0.000 0.220 406 G HA3 -0.315 3.581 3.960 -0.106 0.000 0.220 406 G C 1.159 176.051 174.900 -0.014 0.000 1.145 406 G CA 0.812 45.900 45.100 -0.020 0.000 0.761 406 G HN 0.742 nan 8.290 nan 0.000 0.571 407 G N -0.206 108.591 108.800 -0.005 0.000 2.744 407 G HA2 0.194 4.090 3.960 -0.106 0.000 0.211 407 G HA3 0.194 4.090 3.960 -0.106 0.000 0.211 407 G C 1.319 176.216 174.900 -0.005 0.000 1.143 407 G CA 0.105 45.209 45.100 0.008 0.000 0.788 407 G HN 0.443 nan 8.290 nan 0.000 0.534 408 L N 0.897 122.105 121.223 -0.026 0.000 2.808 408 L HA 0.257 4.533 4.340 -0.106 0.000 0.246 408 L C 1.252 178.098 176.870 -0.040 0.000 1.153 408 L CA -0.218 54.593 54.840 -0.049 0.000 0.956 408 L CB 0.470 42.483 42.059 -0.078 0.000 1.270 408 L HN 0.210 nan 8.230 nan 0.000 0.528 409 I N -4.128 116.423 120.570 -0.032 0.000 3.904 409 I HA 0.283 4.389 4.170 -0.106 0.000 0.333 409 I C 0.463 176.560 176.117 -0.033 0.000 1.361 409 I CA -0.604 60.679 61.300 -0.028 0.000 1.116 409 I CB -0.708 37.280 38.000 -0.020 0.000 1.028 409 I HN -0.145 nan 8.210 nan 0.000 0.398 410 S N 1.630 117.304 115.700 -0.043 0.000 2.607 410 S HA 0.695 5.101 4.470 -0.106 0.000 0.303 410 S C -2.611 171.943 174.600 -0.076 0.000 1.086 410 S CA -1.013 57.156 58.200 -0.052 0.000 0.995 410 S CB 1.695 64.866 63.200 -0.049 0.000 1.084 410 S HN 0.027 nan 8.310 nan 0.000 0.507 411 P HA 0.104 nan 4.420 nan 0.000 0.269 411 P C -2.072 175.118 177.300 -0.182 0.000 1.211 411 P CA -0.828 62.193 63.100 -0.131 0.000 0.781 411 P CB -0.078 31.561 31.700 -0.102 0.000 0.877 412 P HA 0.115 nan 4.420 nan 0.000 0.255 412 P C 0.291 177.402 177.300 -0.315 0.000 1.427 412 P CA 0.550 63.379 63.100 -0.453 0.000 0.863 412 P CB -0.053 30.961 31.700 -1.144 0.000 1.444 413 L N -1.517 119.601 121.223 -0.175 0.000 2.500 413 L HA 0.172 4.448 4.340 -0.106 0.000 0.219 413 L C 1.304 178.143 176.870 -0.052 0.000 1.057 413 L CA 0.006 54.792 54.840 -0.089 0.000 0.854 413 L CB -0.196 41.822 42.059 -0.069 0.000 1.078 413 L HN -0.171 nan 8.230 nan 0.000 0.480 414 V N 2.068 121.949 119.914 -0.056 0.000 2.788 414 V HA -0.068 3.988 4.120 -0.106 0.000 0.307 414 V C 0.918 177.003 176.094 -0.016 0.000 1.069 414 V CA 0.395 62.676 62.300 -0.031 0.000 1.173 414 V CB 0.397 32.202 31.823 -0.031 0.000 0.925 414 V HN 0.558 nan 8.190 nan 0.000 0.492 415 K N 2.606 123.006 120.400 0.001 0.000 3.193 415 K HA -0.253 4.003 4.320 -0.106 0.000 0.294 415 K C 0.737 177.353 176.600 0.027 0.000 1.185 415 K CA 1.281 57.577 56.287 0.015 0.000 0.866 415 K CB -1.173 31.333 32.500 0.010 0.000 1.227 415 K HN 0.880 nan 8.250 nan 0.000 0.467 416 N N 0.134 118.853 118.700 0.032 0.000 3.326 416 N HA 0.004 4.681 4.740 -0.106 0.000 0.234 416 N C -0.281 175.279 175.510 0.083 0.000 1.050 416 N CA 0.507 53.593 53.050 0.061 0.000 1.141 416 N CB 0.511 39.038 38.487 0.066 0.000 1.551 416 N HN -0.077 nan 8.380 nan 0.000 0.630 417 V N 3.765 123.723 119.914 0.074 0.000 2.583 417 V HA 0.037 4.094 4.120 -0.106 0.000 0.302 417 V C 0.688 176.840 176.094 0.096 0.000 1.033 417 V CA 0.407 62.763 62.300 0.093 0.000 1.194 417 V CB -1.008 30.795 31.823 -0.033 0.000 0.879 417 V HN 0.343 nan 8.190 nan 0.000 0.482 418 I N 2.684 123.331 120.570 0.128 0.000 2.530 418 I HA 0.995 5.101 4.170 -0.106 0.000 0.297 418 I C -0.268 175.923 176.117 0.123 0.000 1.011 418 I CA -0.728 60.648 61.300 0.127 0.000 1.107 418 I CB 2.167 40.234 38.000 0.113 0.000 1.285 418 I HN 0.658 nan 8.210 nan 0.000 0.436 419 A N 4.182 127.154 122.820 0.253 0.000 2.565 419 A HA 0.536 4.792 4.320 -0.106 0.000 0.298 419 A C -1.321 176.456 177.584 0.322 0.000 1.062 419 A CA -0.806 51.392 52.037 0.269 0.000 0.723 419 A CB 1.430 20.547 19.000 0.196 0.000 1.282 419 A HN 0.766 nan 8.150 nan 0.000 0.400 420 K N 1.639 122.243 120.400 0.341 0.000 2.297 420 K HA 0.551 4.807 4.320 -0.106 0.000 0.286 420 K C 0.515 177.171 176.600 0.094 0.000 1.053 420 K CA 0.641 56.991 56.287 0.105 0.000 0.940 420 K CB 0.428 32.914 32.500 -0.024 0.000 1.019 420 K HN 0.862 nan 8.250 nan 0.000 0.475 421 T N 0.528 115.118 114.554 0.059 0.000 2.902 421 T HA 0.738 5.024 4.350 -0.106 0.000 0.280 421 T C 0.301 175.017 174.700 0.026 0.000 0.992 421 T CA -0.793 61.344 62.100 0.062 0.000 1.015 421 T CB 1.643 70.539 68.868 0.047 0.000 1.044 421 T HN 0.543 nan 8.240 nan 0.000 0.520 422 G N 0.075 108.891 108.800 0.026 0.000 2.740 422 G HA2 0.560 4.456 3.960 -0.106 0.000 0.296 422 G HA3 0.560 4.456 3.960 -0.106 0.000 0.296 422 G C -1.265 173.575 174.900 -0.100 0.000 1.439 422 G CA -0.794 44.280 45.100 -0.044 0.000 1.066 422 G HN 0.791 nan 8.290 nan 0.000 0.527 423 S N 0.551 116.144 115.700 -0.179 0.000 2.547 423 S HA 0.795 5.201 4.470 -0.106 0.000 0.281 423 S C -0.542 173.852 174.600 -0.344 0.000 1.118 423 S CA -0.528 57.496 58.200 -0.294 0.000 0.947 423 S CB 1.559 64.615 63.200 -0.241 0.000 1.053 423 S HN 0.609 nan 8.310 nan 0.000 0.482 424 L N 1.062 122.035 121.223 -0.416 0.000 2.397 424 L HA 0.580 4.857 4.340 -0.106 0.000 0.251 424 L C -0.309 176.329 176.870 -0.387 0.000 1.064 424 L CA -1.247 53.374 54.840 -0.365 0.000 0.859 424 L CB 1.240 43.117 42.059 -0.303 0.000 1.468 424 L HN 0.529 nan 8.230 nan 0.000 0.411 425 K N 0.743 120.972 120.400 -0.285 0.000 2.437 425 K HA 0.179 4.435 4.320 -0.106 0.000 0.277 425 K C 0.872 177.354 176.600 -0.196 0.000 1.073 425 K CA 1.230 57.390 56.287 -0.213 0.000 1.105 425 K CB -0.182 32.225 32.500 -0.155 0.000 0.881 425 K HN 0.793 nan 8.250 nan 0.000 0.475 426 G N 2.102 110.799 108.800 -0.172 0.000 2.176 426 G HA2 -0.232 3.664 3.960 -0.106 0.000 0.253 426 G HA3 -0.232 3.664 3.960 -0.106 0.000 0.253 426 G C -0.310 174.489 174.900 -0.167 0.000 0.979 426 G CA 0.122 45.178 45.100 -0.074 0.000 0.641 426 G HN 0.556 nan 8.290 nan 0.000 0.530 427 V N 0.356 119.981 119.914 -0.483 0.000 2.577 427 V HA 0.674 4.730 4.120 -0.106 0.000 0.303 427 V C -1.057 174.550 176.094 -0.812 0.000 1.042 427 V CA -0.953 61.084 62.300 -0.438 0.000 0.872 427 V CB 1.667 33.302 31.823 -0.313 0.000 0.998 427 V HN 0.255 nan 8.190 nan 0.000 0.423 428 Y N 3.530 123.764 120.300 -0.109 0.000 2.402 428 Y HA 0.566 5.051 4.550 -0.109 0.000 0.325 428 Y C 0.139 176.057 175.900 0.030 0.000 1.009 428 Y CA -0.874 57.164 58.100 -0.103 0.000 1.278 428 Y CB 1.379 39.704 38.460 -0.225 0.000 1.105 428 Y HN 0.580 nan 8.280 nan 0.000 0.476 429 N N 3.041 121.846 118.700 0.174 0.000 2.362 429 N HA 0.715 5.391 4.740 -0.106 0.000 0.299 429 N C -1.375 174.288 175.510 0.256 0.000 1.170 429 N CA -0.710 52.503 53.050 0.273 0.000 0.825 429 N CB 2.361 41.022 38.487 0.290 0.000 1.299 429 N HN 0.488 nan 8.380 nan 0.000 0.502 430 L N 0.549 121.960 121.223 0.312 0.000 2.436 430 L HA 0.780 5.056 4.340 -0.106 0.000 0.268 430 L C -0.914 176.134 176.870 0.295 0.000 0.974 430 L CA -0.879 54.135 54.840 0.290 0.000 0.826 430 L CB 2.093 44.347 42.059 0.326 0.000 1.291 430 L HN 0.593 nan 8.230 nan 0.000 0.406 431 A N 2.103 125.010 122.820 0.144 0.000 2.357 431 A HA 0.942 5.198 4.320 -0.106 0.000 0.295 431 A C -0.150 177.222 177.584 -0.354 0.000 1.121 431 A CA 0.256 52.231 52.037 -0.104 0.000 0.742 431 A CB 1.530 20.500 19.000 -0.052 0.000 1.181 431 A HN 0.881 nan 8.150 nan 0.000 0.454 432 G N 0.720 108.804 108.800 -1.192 0.000 2.586 432 G HA2 0.560 4.456 3.960 -0.106 0.000 0.105 432 G HA3 0.560 4.456 3.960 -0.106 0.000 0.105 432 G C -1.301 172.391 174.900 -2.013 0.000 1.129 432 G CA -0.292 43.967 45.100 -1.401 0.000 1.127 432 G HN 0.752 nan 8.290 nan 0.000 0.532 433 F N 0.298 119.789 119.950 -0.765 0.000 2.643 433 F HA 0.862 5.324 4.527 -0.107 0.000 0.314 433 F C 0.298 176.135 175.800 0.062 0.000 1.096 433 F CA -0.826 56.973 58.000 -0.335 0.000 0.953 433 F CB 2.457 41.265 39.000 -0.320 0.000 1.345 433 F HN 0.753 nan 8.300 nan 0.000 0.468 434 M N -0.894 118.928 119.600 0.370 0.000 2.773 434 M HA 0.681 5.098 4.480 -0.106 0.000 0.270 434 M C -1.853 174.576 176.300 0.215 0.000 1.238 434 M CA -0.686 54.788 55.300 0.290 0.000 0.832 434 M CB 2.286 35.089 32.600 0.337 0.000 1.672 434 M HN 0.383 nan 8.290 nan 0.000 0.480 435 T N 2.340 117.006 114.554 0.186 0.000 2.794 435 T HA 0.472 4.758 4.350 -0.106 0.000 0.280 435 T C -0.265 174.517 174.700 0.136 0.000 0.987 435 T CA -0.667 61.513 62.100 0.133 0.000 0.993 435 T CB 0.833 69.768 68.868 0.112 0.000 0.939 435 T HN 0.771 nan 8.240 nan 0.000 0.449 436 N N 1.782 120.473 118.700 -0.015 0.000 2.495 436 N HA 0.419 5.095 4.740 -0.106 0.000 0.294 436 N C 1.435 176.608 175.510 -0.561 0.000 1.276 436 N CA -0.491 52.379 53.050 -0.301 0.000 0.973 436 N CB -0.023 38.341 38.487 -0.205 0.000 1.143 436 N HN 0.463 nan 8.380 nan 0.000 0.589 437 A N -0.422 121.811 122.820 -0.978 0.000 2.019 437 A HA -0.108 4.148 4.320 -0.106 0.000 0.219 437 A C 1.746 179.194 177.584 -0.226 0.000 1.164 437 A CA 0.971 52.612 52.037 -0.660 0.000 0.644 437 A CB -0.557 18.157 19.000 -0.477 0.000 0.805 437 A HN 0.673 nan 8.150 nan 0.000 0.449 438 R N -1.130 119.259 120.500 -0.184 0.000 2.356 438 R HA 0.228 4.504 4.340 -0.106 0.000 0.234 438 R C 1.135 177.402 176.300 -0.054 0.000 0.929 438 R CA 0.430 56.476 56.100 -0.090 0.000 1.084 438 R CB -0.173 30.081 30.300 -0.076 0.000 1.105 438 R HN 0.605 nan 8.270 nan 0.000 0.515 439 G N 1.945 110.715 108.800 -0.050 0.000 2.168 439 G HA2 -0.325 3.571 3.960 -0.106 0.000 0.257 439 G HA3 -0.325 3.571 3.960 -0.106 0.000 0.257 439 G C -0.249 174.645 174.900 -0.011 0.000 0.997 439 G CA 0.313 45.406 45.100 -0.013 0.000 0.708 439 G HN 0.448 nan 8.290 nan 0.000 0.520 440 E N -0.172 120.017 120.200 -0.018 0.000 2.319 440 E HA 0.474 4.760 4.350 -0.106 0.000 0.268 440 E C 0.347 176.961 176.600 0.023 0.000 1.050 440 E CA -0.578 55.821 56.400 -0.001 0.000 0.878 440 E CB 1.152 30.851 29.700 -0.001 0.000 1.066 440 E HN 0.255 nan 8.360 nan 0.000 0.406 441 K N 1.650 122.070 120.400 0.032 0.000 2.172 441 K HA 0.314 4.570 4.320 -0.106 0.000 0.276 441 K C -1.270 175.394 176.600 0.107 0.000 1.013 441 K CA -0.461 55.864 56.287 0.063 0.000 0.913 441 K CB 0.975 33.487 32.500 0.020 0.000 1.055 441 K HN 0.239 nan 8.250 nan 0.000 0.461 442 V N 3.217 123.231 119.914 0.167 0.000 2.448 442 V HA 0.494 4.550 4.120 -0.106 0.000 0.295 442 V C -0.342 175.886 176.094 0.224 0.000 1.025 442 V CA -0.870 61.542 62.300 0.186 0.000 0.859 442 V CB 1.308 33.249 31.823 0.198 0.000 0.988 442 V HN 0.945 nan 8.190 nan 0.000 0.431 443 A N 5.432 128.325 122.820 0.122 0.000 2.312 443 A HA 1.020 5.276 4.320 -0.106 0.000 0.328 443 A C -0.871 176.640 177.584 -0.122 0.000 1.158 443 A CA -0.371 51.568 52.037 -0.162 0.000 0.821 443 A CB 0.918 19.837 19.000 -0.134 0.000 1.170 443 A HN 1.117 nan 8.150 nan 0.000 0.490 444 F N -0.442 119.375 119.950 -0.223 0.000 2.654 444 F HA 0.740 5.203 4.527 -0.107 0.000 0.308 444 F C -1.375 174.336 175.800 -0.148 0.000 1.108 444 F CA -1.438 56.496 58.000 -0.110 0.000 0.957 444 F CB 1.164 40.184 39.000 0.032 0.000 1.309 444 F HN 0.321 nan 8.300 nan 0.000 0.446 445 V N 2.423 122.404 119.914 0.111 0.000 2.577 445 V HA 0.480 4.536 4.120 -0.106 0.000 0.303 445 V C -1.127 174.973 176.094 0.010 0.000 1.042 445 V CA -0.559 61.696 62.300 -0.074 0.000 0.872 445 V CB 1.596 33.197 31.823 -0.369 0.000 0.998 445 V HN 0.939 nan 8.190 nan 0.000 0.423 446 Q N 4.338 124.211 119.800 0.121 0.000 2.339 446 Q HA 0.553 4.829 4.340 -0.106 0.000 0.268 446 Q C -2.152 174.017 176.000 0.280 0.000 1.027 446 Q CA -0.520 55.414 55.803 0.219 0.000 0.759 446 Q CB 1.287 30.266 28.738 0.402 0.000 1.244 446 Q HN 0.556 nan 8.270 nan 0.000 0.464 447 F N 4.416 124.476 119.950 0.184 0.000 2.426 447 F HA 0.540 5.003 4.527 -0.107 0.000 0.348 447 F C -0.101 175.768 175.800 0.114 0.000 1.124 447 F CA -1.269 56.810 58.000 0.131 0.000 1.008 447 F CB 1.261 40.330 39.000 0.116 0.000 1.139 447 F HN 0.442 nan 8.300 nan 0.000 0.452 448 I N 4.552 125.285 120.570 0.272 0.000 2.418 448 I HA 0.355 4.462 4.170 -0.106 0.000 0.287 448 I C -0.591 175.597 176.117 0.119 0.000 1.008 448 I CA -0.525 60.875 61.300 0.167 0.000 1.104 448 I CB 1.511 39.592 38.000 0.135 0.000 1.264 448 I HN 0.458 nan 8.210 nan 0.000 0.438 449 N N 2.951 121.714 118.700 0.105 0.000 2.545 449 N HA 0.553 5.229 4.740 -0.106 0.000 0.289 449 N C 0.528 176.088 175.510 0.084 0.000 1.279 449 N CA -0.027 53.057 53.050 0.056 0.000 0.824 449 N CB 1.728 40.230 38.487 0.025 0.000 1.395 449 N HN 0.788 nan 8.380 nan 0.000 0.526 450 G N -0.401 108.433 108.800 0.057 0.000 2.179 450 G HA2 -0.299 3.597 3.960 -0.106 0.000 0.257 450 G HA3 -0.299 3.597 3.960 -0.106 0.000 0.257 450 G C -0.506 174.449 174.900 0.092 0.000 1.010 450 G CA 0.382 45.514 45.100 0.055 0.000 0.736 450 G HN 0.592 nan 8.290 nan 0.000 0.513 451 Y N 1.031 121.339 120.300 0.013 0.000 2.393 451 Y HA 0.527 5.014 4.550 -0.105 0.000 0.338 451 Y C 0.366 176.298 175.900 0.052 0.000 1.029 451 Y CA 0.228 58.364 58.100 0.060 0.000 1.239 451 Y CB 1.244 39.817 38.460 0.188 0.000 1.170 451 Y HN 0.386 nan 8.280 nan 0.000 0.515 452 S N 3.712 119.365 115.700 -0.077 0.000 2.626 452 S HA 0.243 4.650 4.470 -0.106 0.000 0.275 452 S C -0.111 174.417 174.600 -0.121 0.000 1.175 452 S CA -0.070 58.125 58.200 -0.009 0.000 0.982 452 S CB 0.560 63.757 63.200 -0.005 0.000 1.093 452 S HN 0.839 nan 8.310 nan 0.000 0.472 453 T N 0.788 115.305 114.554 -0.061 0.000 3.091 453 T HA 0.629 4.916 4.350 -0.106 0.000 0.277 453 T C 0.732 175.418 174.700 -0.023 0.000 0.996 453 T CA 0.248 62.300 62.100 -0.079 0.000 0.897 453 T CB 0.409 69.239 68.868 -0.062 0.000 1.109 453 T HN 1.182 nan 8.240 nan 0.000 0.534 454 G N 0.865 109.663 108.800 -0.002 0.000 2.495 454 G HA2 0.498 4.394 3.960 -0.106 0.000 0.294 454 G HA3 0.498 4.394 3.960 -0.106 0.000 0.294 454 G C -1.874 173.032 174.900 0.009 0.000 1.397 454 G CA -0.497 44.607 45.100 0.006 0.000 0.790 454 G HN 0.193 nan 8.290 nan 0.000 0.486 455 D N -0.822 119.580 120.400 0.004 0.000 2.475 455 D HA 0.254 4.831 4.640 -0.106 0.000 0.286 455 D C 1.703 177.997 176.300 -0.009 0.000 1.205 455 D CA -0.660 53.338 54.000 -0.003 0.000 1.092 455 D CB 0.512 41.309 40.800 -0.005 0.000 1.147 455 D HN 0.226 nan 8.370 nan 0.000 0.575 456 L N -0.583 120.629 121.223 -0.017 0.000 2.376 456 L HA -0.025 4.251 4.340 -0.106 0.000 0.219 456 L C 2.094 178.946 176.870 -0.031 0.000 1.133 456 L CA 1.760 56.581 54.840 -0.031 0.000 0.816 456 L CB -0.575 41.463 42.059 -0.035 0.000 0.933 456 L HN 0.639 nan 8.230 nan 0.000 0.449 457 E N -0.192 119.998 120.200 -0.016 0.000 2.685 457 E HA 0.367 4.653 4.350 -0.106 0.000 0.208 457 E C 0.220 176.817 176.600 -0.005 0.000 0.996 457 E CA 0.326 56.720 56.400 -0.010 0.000 1.054 457 E CB 0.226 29.930 29.700 0.007 0.000 1.075 457 E HN 0.338 nan 8.360 nan 0.000 0.460 458 S N 0.391 116.087 115.700 -0.006 0.000 2.689 458 S HA 0.421 4.828 4.470 -0.106 0.000 0.274 458 S C -0.497 174.108 174.600 0.007 0.000 1.176 458 S CA -1.020 57.180 58.200 -0.000 0.000 1.014 458 S CB 1.223 64.427 63.200 0.006 0.000 1.071 458 S HN 0.112 nan 8.310 nan 0.000 0.478 459 K N 3.660 124.061 120.400 0.002 0.000 2.405 459 K HA 0.044 4.301 4.320 -0.106 0.000 0.273 459 K C 0.713 177.336 176.600 0.038 0.000 1.116 459 K CA 0.489 56.784 56.287 0.013 0.000 1.155 459 K CB -0.072 32.426 32.500 -0.003 0.000 0.858 459 K HN 0.882 nan 8.250 nan 0.000 0.477 460 T N 0.674 115.278 114.554 0.083 0.000 2.913 460 T HA 0.156 4.442 4.350 -0.106 0.000 0.297 460 T C 0.317 175.086 174.700 0.115 0.000 1.029 460 T CA -0.942 61.234 62.100 0.126 0.000 1.104 460 T CB 1.245 70.262 68.868 0.249 0.000 0.964 460 T HN 0.275 nan 8.240 nan 0.000 0.532 461 K N 0.983 121.439 120.400 0.093 0.000 2.401 461 K HA 0.151 4.407 4.320 -0.106 0.000 0.278 461 K C 0.969 177.619 176.600 0.084 0.000 1.018 461 K CA -0.040 56.282 56.287 0.058 0.000 0.981 461 K CB 0.452 32.971 32.500 0.031 0.000 0.933 461 K HN 0.637 nan 8.250 nan 0.000 0.477 462 R N 3.034 123.525 120.500 -0.015 0.000 2.334 462 R HA 0.118 4.394 4.340 -0.106 0.000 0.216 462 R C 1.467 177.738 176.300 -0.048 0.000 0.905 462 R CA 0.521 56.549 56.100 -0.121 0.000 1.064 462 R CB 0.158 30.332 30.300 -0.210 0.000 1.046 462 R HN 0.759 nan 8.270 nan 0.000 0.508 463 A N 2.418 125.239 122.820 0.001 0.000 1.908 463 A HA -0.089 4.167 4.320 -0.106 0.000 0.218 463 A C -0.488 177.120 177.584 0.040 0.000 1.181 463 A CA 1.198 53.242 52.037 0.011 0.000 0.627 463 A CB -1.110 17.895 19.000 0.008 0.000 0.818 463 A HN 0.126 nan 8.150 nan 0.000 0.445 464 P HA -0.093 nan 4.420 nan 0.000 0.219 464 P C 1.589 178.975 177.300 0.144 0.000 1.150 464 P CA 0.647 63.802 63.100 0.090 0.000 0.814 464 P CB -0.041 31.693 31.700 0.057 0.000 0.787 465 L N -0.504 120.798 121.223 0.131 0.000 2.027 465 L HA -0.119 4.157 4.340 -0.106 0.000 0.206 465 L C 2.163 179.086 176.870 0.088 0.000 1.074 465 L CA 1.771 56.650 54.840 0.066 0.000 0.745 465 L CB -1.248 40.656 42.059 -0.259 0.000 0.898 465 L HN -0.211 nan 8.230 nan 0.000 0.433 466 V N -0.076 119.850 119.914 0.020 0.000 2.250 466 V HA -0.428 3.628 4.120 -0.106 0.000 0.250 466 V C 2.654 178.780 176.094 0.052 0.000 1.060 466 V CA 2.374 64.689 62.300 0.025 0.000 1.030 466 V CB -0.767 31.055 31.823 -0.002 0.000 0.643 466 V HN 0.700 nan 8.190 nan 0.000 0.445 467 Q N -0.865 118.972 119.800 0.063 0.000 2.050 467 Q HA -0.243 4.033 4.340 -0.106 0.000 0.202 467 Q C 2.080 178.123 176.000 0.071 0.000 0.980 467 Q CA 2.379 58.213 55.803 0.053 0.000 0.840 467 Q CB -0.348 28.423 28.738 0.054 0.000 0.898 467 Q HN 0.635 nan 8.270 nan 0.000 0.424 468 F N 1.157 121.099 119.950 -0.013 0.000 2.095 468 F HA -0.180 4.283 4.527 -0.107 0.000 0.298 468 F C 1.809 177.583 175.800 -0.043 0.000 1.104 468 F CA 2.071 60.053 58.000 -0.030 0.000 1.232 468 F CB -0.098 38.901 39.000 -0.002 0.000 0.987 468 F HN 0.150 nan 8.300 nan 0.000 0.475 469 E N -0.039 120.198 120.200 0.061 0.000 2.072 469 E HA -0.234 4.053 4.350 -0.106 0.000 0.191 469 E C 2.383 178.992 176.600 0.015 0.000 0.985 469 E CA 0.995 57.430 56.400 0.057 0.000 0.801 469 E CB -0.312 29.536 29.700 0.246 0.000 0.750 469 E HN 0.378 nan 8.360 nan 0.000 0.452 470 R N 0.984 121.484 120.500 -0.001 0.000 2.094 470 R HA -0.183 4.094 4.340 -0.106 0.000 0.239 470 R C 1.827 178.070 176.300 -0.094 0.000 1.137 470 R CA 1.821 57.909 56.100 -0.021 0.000 0.943 470 R CB -0.111 30.175 30.300 -0.023 0.000 0.850 470 R HN 0.126 nan 8.270 nan 0.000 0.433 471 N N 0.844 119.446 118.700 -0.163 0.000 2.188 471 N HA -0.160 4.516 4.740 -0.106 0.000 0.184 471 N C 1.726 177.031 175.510 -0.341 0.000 1.018 471 N CA 0.926 53.852 53.050 -0.206 0.000 0.858 471 N CB -0.386 37.985 38.487 -0.193 0.000 0.989 471 N HN 0.198 nan 8.380 nan 0.000 0.426 472 L N 0.443 121.311 121.223 -0.591 0.000 1.994 472 L HA -0.117 4.159 4.340 -0.106 0.000 0.208 472 L C 1.760 178.160 176.870 -0.785 0.000 1.071 472 L CA 1.639 55.976 54.840 -0.837 0.000 0.745 472 L CB -0.957 40.310 42.059 -1.321 0.000 0.892 472 L HN 0.056 nan 8.230 nan 0.000 0.431 473 Y N -0.011 120.099 120.300 -0.316 0.000 2.242 473 Y HA -0.158 4.329 4.550 -0.105 0.000 0.291 473 Y C 2.411 178.249 175.900 -0.104 0.000 1.137 473 Y CA 1.600 59.550 58.100 -0.250 0.000 1.181 473 Y CB -1.093 37.198 38.460 -0.283 0.000 0.989 473 Y HN 0.340 nan 8.280 nan 0.000 0.527 474 N N 0.035 118.722 118.700 -0.023 0.000 2.104 474 N HA -0.173 4.503 4.740 -0.106 0.000 0.190 474 N C 1.655 177.189 175.510 0.039 0.000 1.024 474 N CA 1.634 54.692 53.050 0.013 0.000 0.853 474 N CB -0.123 38.345 38.487 -0.031 0.000 1.008 474 N HN 0.363 nan 8.380 nan 0.000 0.424 475 E N 0.334 120.494 120.200 -0.067 0.000 2.107 475 E HA -0.077 4.209 4.350 -0.106 0.000 0.191 475 E C 1.969 178.562 176.600 -0.011 0.000 0.982 475 E CA 0.617 56.990 56.400 -0.044 0.000 0.809 475 E CB -0.123 29.498 29.700 -0.131 0.000 0.756 475 E HN 0.458 nan 8.360 nan 0.000 0.459 476 L N 0.067 121.244 121.223 -0.077 0.000 2.201 476 L HA -0.154 4.123 4.340 -0.106 0.000 0.212 476 L C 2.503 179.423 176.870 0.082 0.000 1.105 476 L CA 0.772 55.592 54.840 -0.034 0.000 0.775 476 L CB -0.445 41.562 42.059 -0.086 0.000 0.913 476 L HN 0.098 nan 8.230 nan 0.000 0.440 477 Y N 1.275 121.582 120.300 0.013 0.000 2.145 477 Y HA -0.261 4.226 4.550 -0.106 0.000 0.286 477 Y C 2.404 178.333 175.900 0.047 0.000 1.145 477 Y CA 1.716 59.839 58.100 0.038 0.000 1.148 477 Y CB 0.049 38.524 38.460 0.024 0.000 0.981 477 Y HN -0.004 nan 8.280 nan 0.000 0.507 478 K N -1.384 119.074 120.400 0.098 0.000 2.314 478 K HA -0.072 4.184 4.320 -0.106 0.000 0.198 478 K C 0.487 177.099 176.600 0.021 0.000 1.045 478 K CA -0.020 56.286 56.287 0.032 0.000 0.988 478 K CB -0.214 32.346 32.500 0.099 0.000 0.783 478 K HN 0.172 nan 8.250 nan 0.000 0.484 479 Y N 0.000 120.262 120.300 -0.064 0.000 2.660 479 Y HA 0.000 4.486 4.550 -0.106 0.000 0.201 479 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 479 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758