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 1od8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESTLGAAAAQ SGRYFGTAIA SGRLSDSTYT SIAGREFNMV TAENEMKIDA DATA SEQUENCE TEPQRGQFNF SSADRVYNWA VQNGKQVRGH TLAWHSQQPG WMQSLSGSAL DATA SEQUENCE RQAMIDHING VMAHYKGKIV QWDVVNEAFA DGSSGARRDS NLQRSGNDWI DATA SEQUENCE EVAFRTARAA DPSAKLCYND YNVENWTWAK TQAMYNMVRD FKQRGVPIDC DATA SEQUENCE VGFQSHFNSG SPYNSNFRTT LQNFAALGVD VAITELDIQG APASTYANVT DATA SEQUENCE NDCLAVSRCL GITVWGVRDS DSWRSEQTPL LFNNDGSKKA AYTAVLDALN DATA SEQUENCE GG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.027 0.000 1.382 2 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 3 S N -1.548 114.143 115.700 -0.015 0.000 2.524 3 S HA 0.119 4.602 4.470 0.022 0.000 0.215 3 S C 0.693 175.309 174.600 0.028 0.000 0.986 3 S CA 0.647 58.850 58.200 0.004 0.000 0.911 3 S CB -0.058 63.144 63.200 0.004 0.000 0.805 3 S HN 0.529 nan 8.310 nan 0.000 0.501 4 T N -1.375 113.176 114.554 -0.005 0.000 2.906 4 T HA 0.643 5.006 4.350 0.022 0.000 0.295 4 T C 0.830 175.469 174.700 -0.102 0.000 1.075 4 T CA -0.952 61.144 62.100 -0.007 0.000 1.005 4 T CB 1.183 70.038 68.868 -0.022 0.000 1.136 4 T HN 0.013 nan 8.240 nan 0.000 0.498 5 L N 1.185 122.290 121.223 -0.196 0.000 2.017 5 L HA 0.121 4.474 4.340 0.022 0.000 0.208 5 L C 2.998 179.793 176.870 -0.126 0.000 1.073 5 L CA 1.807 56.424 54.840 -0.372 0.000 0.745 5 L CB -1.045 40.582 42.059 -0.720 0.000 0.894 5 L HN 0.979 nan 8.230 nan 0.000 0.432 6 G N -0.350 108.448 108.800 -0.003 0.000 2.421 6 G HA2 -0.250 3.723 3.960 0.022 0.000 0.216 6 G HA3 -0.250 3.723 3.960 0.022 0.000 0.216 6 G C 1.770 176.717 174.900 0.079 0.000 1.171 6 G CA 0.852 46.035 45.100 0.138 0.000 0.775 6 G HN 0.463 nan 8.290 nan 0.000 0.543 7 A N 1.059 123.892 122.820 0.022 0.000 1.933 7 A HA 0.300 4.633 4.320 0.022 0.000 0.218 7 A C 2.799 180.385 177.584 0.003 0.000 1.175 7 A CA 2.186 54.231 52.037 0.012 0.000 0.628 7 A CB -0.709 18.289 19.000 -0.005 0.000 0.814 7 A HN 0.764 nan 8.150 nan 0.000 0.444 8 A N -0.085 122.721 122.820 -0.024 0.000 1.898 8 A HA 0.184 4.517 4.320 0.022 0.000 0.216 8 A C 2.504 180.084 177.584 -0.006 0.000 1.181 8 A CA 1.987 54.002 52.037 -0.037 0.000 0.620 8 A CB -1.016 17.928 19.000 -0.093 0.000 0.819 8 A HN 1.046 nan 8.150 nan 0.000 0.442 9 A N -0.094 122.745 122.820 0.032 0.000 1.933 9 A HA 0.143 4.475 4.320 0.022 0.000 0.218 9 A C 2.445 180.065 177.584 0.059 0.000 1.175 9 A CA 2.035 54.118 52.037 0.076 0.000 0.628 9 A CB -0.944 18.167 19.000 0.184 0.000 0.814 9 A HN 1.099 nan 8.150 nan 0.000 0.444 10 A N -1.180 121.680 122.820 0.065 0.000 2.067 10 A HA -0.140 4.193 4.320 0.022 0.000 0.219 10 A C 1.995 179.599 177.584 0.033 0.000 1.158 10 A CA 1.372 53.444 52.037 0.058 0.000 0.661 10 A CB -0.387 18.648 19.000 0.059 0.000 0.801 10 A HN 0.528 nan 8.150 nan 0.000 0.452 11 Q N 0.171 119.982 119.800 0.019 0.000 2.291 11 Q HA -0.108 4.245 4.340 0.022 0.000 0.206 11 Q C 1.871 177.875 176.000 0.007 0.000 0.976 11 Q CA 1.612 57.420 55.803 0.009 0.000 0.875 11 Q CB -0.304 28.433 28.738 -0.001 0.000 0.927 11 Q HN 0.801 nan 8.270 nan 0.000 0.450 12 S N -1.988 113.717 115.700 0.009 0.000 2.568 12 S HA 0.362 4.845 4.470 0.022 0.000 0.232 12 S C 1.135 175.739 174.600 0.007 0.000 0.975 12 S CA 0.336 58.538 58.200 0.003 0.000 0.949 12 S CB 0.733 63.931 63.200 -0.004 0.000 0.829 12 S HN 0.390 nan 8.310 nan 0.000 0.479 13 G N 1.245 110.057 108.800 0.020 0.000 2.143 13 G HA2 -0.240 3.733 3.960 0.022 0.000 0.249 13 G HA3 -0.240 3.733 3.960 0.022 0.000 0.249 13 G C 0.052 174.975 174.900 0.038 0.000 0.981 13 G CA -0.031 45.087 45.100 0.030 0.000 0.665 13 G HN 0.613 nan 8.290 nan 0.000 0.528 14 R N -0.968 119.548 120.500 0.027 0.000 2.856 14 R HA 0.696 5.049 4.340 0.022 0.000 0.258 14 R C 0.097 176.442 176.300 0.075 0.000 1.066 14 R CA -0.742 55.349 56.100 -0.016 0.000 1.045 14 R CB 0.854 31.105 30.300 -0.082 0.000 1.178 14 R HN 0.446 nan 8.270 nan 0.000 0.499 15 Y N -1.323 119.025 120.300 0.081 0.000 2.567 15 Y HA 0.656 5.219 4.550 0.020 0.000 0.333 15 Y C -1.071 174.931 175.900 0.170 0.000 1.106 15 Y CA -1.562 56.605 58.100 0.112 0.000 1.157 15 Y CB 0.937 39.441 38.460 0.073 0.000 1.277 15 Y HN 0.396 nan 8.280 nan 0.000 0.490 16 F N 1.612 121.775 119.950 0.355 0.000 2.499 16 F HA 0.761 5.299 4.527 0.019 0.000 0.333 16 F C 0.040 176.164 175.800 0.541 0.000 1.138 16 F CA -0.746 57.472 58.000 0.364 0.000 0.945 16 F CB 1.452 40.587 39.000 0.225 0.000 1.181 16 F HN 0.932 nan 8.300 nan 0.000 0.435 17 G N 2.109 111.123 108.800 0.357 0.000 2.685 17 G HA2 0.610 4.583 3.960 0.022 0.000 0.298 17 G HA3 0.610 4.583 3.960 0.022 0.000 0.298 17 G C -1.410 173.384 174.900 -0.176 0.000 1.277 17 G CA -0.708 44.517 45.100 0.208 0.000 0.986 17 G HN 0.589 nan 8.290 nan 0.000 0.487 18 T N -1.569 112.692 114.554 -0.489 0.000 2.883 18 T HA 0.639 5.002 4.350 0.022 0.000 0.296 18 T C -0.334 174.110 174.700 -0.426 0.000 1.117 18 T CA 0.132 61.841 62.100 -0.651 0.000 1.006 18 T CB 1.363 69.440 68.868 -1.319 0.000 1.191 18 T HN 1.155 nan 8.240 nan 0.000 0.508 19 A N 3.236 125.755 122.820 -0.503 0.000 2.366 19 A HA 0.645 4.978 4.320 0.022 0.000 0.272 19 A C -0.292 177.008 177.584 -0.472 0.000 1.135 19 A CA -0.384 51.243 52.037 -0.683 0.000 0.804 19 A CB -0.122 18.005 19.000 -1.455 0.000 1.064 19 A HN 0.659 nan 8.150 nan 0.000 0.499 20 I N 1.630 121.993 120.570 -0.344 0.000 2.433 20 I HA 0.498 4.681 4.170 0.022 0.000 0.292 20 I C 0.433 176.451 176.117 -0.165 0.000 1.001 20 I CA -0.274 60.894 61.300 -0.219 0.000 1.119 20 I CB 1.444 39.287 38.000 -0.261 0.000 1.289 20 I HN 0.708 nan 8.210 nan 0.000 0.438 21 A N 4.029 126.790 122.820 -0.099 0.000 2.271 21 A HA 0.478 4.811 4.320 0.022 0.000 0.317 21 A C 1.012 178.507 177.584 -0.148 0.000 1.245 21 A CA -0.246 51.708 52.037 -0.138 0.000 0.857 21 A CB 0.797 19.687 19.000 -0.184 0.000 1.175 21 A HN 0.836 nan 8.150 nan 0.000 0.512 22 S N 2.594 118.238 115.700 -0.094 0.000 2.383 22 S HA -0.127 4.356 4.470 0.022 0.000 0.229 22 S C 1.761 176.304 174.600 -0.095 0.000 1.030 22 S CA 1.614 59.770 58.200 -0.072 0.000 1.002 22 S CB -0.651 62.548 63.200 -0.002 0.000 0.829 22 S HN 1.229 nan 8.310 nan 0.000 0.467 23 G N 0.799 109.536 108.800 -0.105 0.000 2.559 23 G HA2 -0.054 3.918 3.960 0.022 0.000 0.216 23 G HA3 -0.054 3.918 3.960 0.022 0.000 0.216 23 G C 1.528 176.328 174.900 -0.166 0.000 1.126 23 G CA 0.122 45.157 45.100 -0.107 0.000 0.778 23 G HN 0.531 nan 8.290 nan 0.000 0.543 24 R N -0.544 119.793 120.500 -0.271 0.000 2.393 24 R HA 0.376 4.729 4.340 0.022 0.000 0.244 24 R C 1.634 177.767 176.300 -0.279 0.000 0.920 24 R CA -0.252 55.596 56.100 -0.419 0.000 1.076 24 R CB -0.001 29.714 30.300 -0.975 0.000 1.119 24 R HN 0.287 nan 8.270 nan 0.000 0.524 25 L N -0.251 120.868 121.223 -0.173 0.000 2.610 25 L HA 0.014 4.367 4.340 0.022 0.000 0.232 25 L C 1.096 177.951 176.870 -0.024 0.000 1.149 25 L CA 0.712 55.477 54.840 -0.125 0.000 0.872 25 L CB 0.194 42.151 42.059 -0.169 0.000 0.992 25 L HN 0.078 nan 8.230 nan 0.000 0.447 26 S N -1.494 114.185 115.700 -0.035 0.000 2.556 26 S HA 0.009 4.492 4.470 0.022 0.000 0.216 26 S C 0.424 175.023 174.600 -0.002 0.000 0.970 26 S CA -0.148 58.049 58.200 -0.004 0.000 0.912 26 S CB -0.159 63.035 63.200 -0.010 0.000 0.790 26 S HN 0.279 nan 8.310 nan 0.000 0.504 27 D N 1.179 121.571 120.400 -0.014 0.000 2.380 27 D HA 0.291 4.944 4.640 0.022 0.000 0.230 27 D C 0.664 177.007 176.300 0.072 0.000 1.154 27 D CA -0.033 53.969 54.000 0.003 0.000 0.859 27 D CB 1.226 41.986 40.800 -0.067 0.000 1.045 27 D HN -0.087 nan 8.370 nan 0.000 0.495 28 S N 2.089 117.822 115.700 0.055 0.000 2.382 28 S HA -0.125 4.358 4.470 0.022 0.000 0.228 28 S C 1.818 176.457 174.600 0.064 0.000 1.027 28 S CA 1.211 59.449 58.200 0.064 0.000 0.991 28 S CB 0.065 63.290 63.200 0.041 0.000 0.823 28 S HN 0.615 nan 8.310 nan 0.000 0.469 29 T N 0.808 115.396 114.554 0.056 0.000 2.708 29 T HA -0.108 4.255 4.350 0.022 0.000 0.266 29 T C 1.542 176.274 174.700 0.053 0.000 1.037 29 T CA 1.391 63.514 62.100 0.039 0.000 1.146 29 T CB -0.474 68.413 68.868 0.032 0.000 0.865 29 T HN 0.487 nan 8.240 nan 0.000 0.435 30 Y N 2.467 122.732 120.300 -0.059 0.000 2.097 30 Y HA -0.242 4.319 4.550 0.019 0.000 0.282 30 Y C 2.857 178.723 175.900 -0.056 0.000 1.152 30 Y CA 2.088 60.138 58.100 -0.084 0.000 1.136 30 Y CB -0.830 37.565 38.460 -0.109 0.000 0.975 30 Y HN 0.340 nan 8.280 nan 0.000 0.498 31 T N -2.431 112.192 114.554 0.116 0.000 2.821 31 T HA -0.160 4.203 4.350 0.022 0.000 0.267 31 T C 2.083 176.895 174.700 0.187 0.000 1.046 31 T CA 1.450 63.634 62.100 0.139 0.000 1.139 31 T CB -1.037 67.990 68.868 0.266 0.000 0.871 31 T HN 0.477 nan 8.240 nan 0.000 0.454 32 S N 1.953 117.707 115.700 0.090 0.000 2.371 32 S HA 0.009 4.491 4.470 0.022 0.000 0.224 32 S C 2.097 176.688 174.600 -0.015 0.000 1.029 32 S CA 0.580 58.810 58.200 0.049 0.000 0.978 32 S CB -0.627 62.587 63.200 0.023 0.000 0.833 32 S HN 0.373 nan 8.310 nan 0.000 0.466 33 I N 3.071 123.583 120.570 -0.096 0.000 2.202 33 I HA -0.034 4.148 4.170 0.022 0.000 0.242 33 I C 3.088 179.114 176.117 -0.152 0.000 1.091 33 I CA 1.285 62.450 61.300 -0.225 0.000 1.368 33 I CB -1.991 35.745 38.000 -0.440 0.000 1.058 33 I HN 0.424 nan 8.210 nan 0.000 0.410 34 A N 1.054 123.831 122.820 -0.071 0.000 1.933 34 A HA -0.080 4.252 4.320 0.022 0.000 0.218 34 A C 2.503 180.304 177.584 0.363 0.000 1.175 34 A CA 1.808 53.970 52.037 0.208 0.000 0.628 34 A CB -1.302 17.632 19.000 -0.109 0.000 0.814 34 A HN 0.436 nan 8.150 nan 0.000 0.444 35 G N -0.636 108.343 108.800 0.298 0.000 2.418 35 G HA2 -0.250 3.723 3.960 0.022 0.000 0.217 35 G HA3 -0.250 3.723 3.960 0.022 0.000 0.217 35 G C 1.751 176.669 174.900 0.030 0.000 1.158 35 G CA 1.013 46.197 45.100 0.139 0.000 0.771 35 G HN 0.560 nan 8.290 nan 0.000 0.545 36 R N 0.092 120.592 120.500 0.000 0.000 2.075 36 R HA -0.022 4.331 4.340 0.022 0.000 0.232 36 R C 2.115 178.372 176.300 -0.072 0.000 1.126 36 R CA 1.392 57.466 56.100 -0.043 0.000 0.963 36 R CB -0.036 30.228 30.300 -0.060 0.000 0.858 36 R HN 0.231 nan 8.270 nan 0.000 0.435 37 E N -0.802 119.302 120.200 -0.160 0.000 2.364 37 E HA 0.057 4.420 4.350 0.022 0.000 0.196 37 E C -0.394 175.930 176.600 -0.460 0.000 0.990 37 E CA 0.344 56.521 56.400 -0.372 0.000 0.886 37 E CB 0.428 29.758 29.700 -0.618 0.000 0.866 37 E HN 0.112 nan 8.360 nan 0.000 0.493 38 F N 1.587 121.625 119.950 0.147 0.000 2.532 38 F HA 0.228 4.766 4.527 0.018 0.000 0.321 38 F C 0.988 176.860 175.800 0.120 0.000 1.089 38 F CA -1.126 56.989 58.000 0.192 0.000 0.926 38 F CB 1.075 40.193 39.000 0.196 0.000 1.168 38 F HN -0.187 nan 8.300 nan 0.000 0.459 39 N N 0.997 119.891 118.700 0.324 0.000 2.200 39 N HA 0.300 5.053 4.740 0.022 0.000 0.224 39 N C -0.638 174.933 175.510 0.102 0.000 1.179 39 N CA -0.029 53.122 53.050 0.168 0.000 0.877 39 N CB 0.701 39.270 38.487 0.137 0.000 1.072 39 N HN 0.576 nan 8.380 nan 0.000 0.519 40 M N 0.349 120.018 119.600 0.114 0.000 2.433 40 M HA 0.554 5.047 4.480 0.022 0.000 0.290 40 M C -2.167 174.105 176.300 -0.047 0.000 1.173 40 M CA -0.773 54.477 55.300 -0.083 0.000 0.905 40 M CB 2.474 34.865 32.600 -0.347 0.000 1.692 40 M HN -0.170 nan 8.290 nan 0.000 0.462 41 V N 2.762 122.617 119.914 -0.099 0.000 2.656 41 V HA 0.765 4.898 4.120 0.022 0.000 0.307 41 V C -0.680 175.337 176.094 -0.129 0.000 1.051 41 V CA -0.558 61.693 62.300 -0.081 0.000 0.893 41 V CB 2.448 34.288 31.823 0.028 0.000 0.999 41 V HN 0.904 nan 8.190 nan 0.000 0.426 42 T N 3.354 117.823 114.554 -0.142 0.000 2.829 42 T HA 0.659 5.022 4.350 0.022 0.000 0.280 42 T C 0.093 174.714 174.700 -0.132 0.000 0.999 42 T CA -0.276 61.755 62.100 -0.115 0.000 0.983 42 T CB 1.676 70.520 68.868 -0.039 0.000 0.968 42 T HN 0.958 nan 8.240 nan 0.000 0.446 43 A N 1.919 124.706 122.820 -0.054 0.000 2.492 43 A HA 0.229 4.562 4.320 0.022 0.000 0.254 43 A C 1.368 178.935 177.584 -0.028 0.000 1.091 43 A CA -0.305 51.715 52.037 -0.029 0.000 0.768 43 A CB -0.022 19.011 19.000 0.054 0.000 1.028 43 A HN 1.059 nan 8.150 nan 0.000 0.498 44 E N 1.842 121.947 120.200 -0.158 0.000 2.106 44 E HA -0.162 4.201 4.350 0.022 0.000 0.192 44 E C 0.658 177.332 176.600 0.124 0.000 0.984 44 E CA 1.582 57.855 56.400 -0.211 0.000 0.806 44 E CB 0.093 29.579 29.700 -0.358 0.000 0.750 44 E HN 0.808 nan 8.360 nan 0.000 0.458 45 N N -1.148 117.622 118.700 0.117 0.000 2.066 45 N HA -0.010 4.743 4.740 0.022 0.000 0.232 45 N C 0.748 176.360 175.510 0.169 0.000 1.316 45 N CA 0.173 53.327 53.050 0.173 0.000 0.847 45 N CB 0.448 39.007 38.487 0.120 0.000 1.165 45 N HN -0.019 nan 8.380 nan 0.000 0.471 46 E N 0.666 120.954 120.200 0.146 0.000 2.358 46 E HA 0.161 4.523 4.350 0.022 0.000 0.195 46 E C 1.201 177.938 176.600 0.228 0.000 1.010 46 E CA 0.744 57.241 56.400 0.162 0.000 0.856 46 E CB 0.062 29.848 29.700 0.143 0.000 0.795 46 E HN 0.302 nan 8.360 nan 0.000 0.504 47 M N 0.056 119.807 119.600 0.251 0.000 2.383 47 M HA 0.149 4.642 4.480 0.022 0.000 0.247 47 M C 0.039 176.546 176.300 0.344 0.000 1.117 47 M CA 0.000 55.502 55.300 0.336 0.000 0.995 47 M CB 0.474 33.256 32.600 0.303 0.000 1.480 47 M HN -0.150 nan 8.290 nan 0.000 0.485 48 K N 0.434 120.995 120.400 0.267 0.000 2.118 48 K HA 0.255 4.588 4.320 0.022 0.000 0.240 48 K C 1.052 177.787 176.600 0.224 0.000 1.035 48 K CA -0.246 56.182 56.287 0.235 0.000 0.899 48 K CB 1.172 33.813 32.500 0.236 0.000 1.085 48 K HN 0.060 nan 8.250 nan 0.000 0.498 49 I N 1.137 121.776 120.570 0.115 0.000 2.252 49 I HA -0.277 3.905 4.170 0.022 0.000 0.245 49 I C 1.969 178.057 176.117 -0.049 0.000 1.102 49 I CA 1.268 62.515 61.300 -0.089 0.000 1.385 49 I CB -0.464 37.303 38.000 -0.388 0.000 1.064 49 I HN 0.717 nan 8.210 nan 0.000 0.414 50 D N 1.938 122.300 120.400 -0.064 0.000 2.117 50 D HA -0.189 4.464 4.640 0.022 0.000 0.197 50 D C 2.034 178.353 176.300 0.032 0.000 0.987 50 D CA 1.632 55.601 54.000 -0.051 0.000 0.829 50 D CB -0.458 40.291 40.800 -0.085 0.000 0.961 50 D HN 0.327 nan 8.370 nan 0.000 0.460 51 A N 0.437 123.301 122.820 0.072 0.000 1.929 51 A HA -0.070 4.263 4.320 0.022 0.000 0.216 51 A C 2.384 180.018 177.584 0.083 0.000 1.176 51 A CA 2.488 54.576 52.037 0.085 0.000 0.628 51 A CB -0.990 18.081 19.000 0.118 0.000 0.816 51 A HN 0.478 nan 8.150 nan 0.000 0.444 52 T N -3.279 111.363 114.554 0.147 0.000 3.035 52 T HA 0.121 4.484 4.350 0.022 0.000 0.259 52 T C 0.738 175.468 174.700 0.051 0.000 1.078 52 T CA 1.013 63.171 62.100 0.096 0.000 1.132 52 T CB 0.048 69.104 68.868 0.313 0.000 0.900 52 T HN 0.450 nan 8.240 nan 0.000 0.480 53 E N 1.796 122.078 120.200 0.136 0.000 3.666 53 E HA 0.245 4.608 4.350 0.022 0.000 0.230 53 E C -2.166 174.540 176.600 0.176 0.000 1.235 53 E CA -2.101 54.295 56.400 -0.008 0.000 1.096 53 E CB 1.382 31.142 29.700 0.100 0.000 1.287 53 E HN 0.155 nan 8.360 nan 0.000 0.406 54 P HA -0.123 nan 4.420 nan 0.000 0.221 54 P C -0.130 177.317 177.300 0.244 0.000 1.150 54 P CA 0.894 64.081 63.100 0.145 0.000 0.800 54 P CB 0.399 32.121 31.700 0.037 0.000 0.787 55 Q N -0.910 118.891 119.800 0.002 0.000 2.394 55 Q HA 0.383 4.736 4.340 0.022 0.000 0.273 55 Q C -0.252 175.266 176.000 -0.804 0.000 1.089 55 Q CA -1.062 54.549 55.803 -0.321 0.000 0.812 55 Q CB 2.521 31.117 28.738 -0.237 0.000 1.353 55 Q HN -0.115 nan 8.270 nan 0.000 0.438 56 R N 0.202 119.759 120.500 -1.572 0.000 2.502 56 R HA 0.115 4.468 4.340 0.022 0.000 0.292 56 R C 0.756 176.573 176.300 -0.805 0.000 0.998 56 R CA 1.725 56.828 56.100 -1.661 0.000 1.056 56 R CB -0.208 29.122 30.300 -1.616 0.000 0.939 56 R HN 0.955 nan 8.270 nan 0.000 0.411 57 G N 3.002 111.397 108.800 -0.675 0.000 2.179 57 G HA2 -0.314 3.659 3.960 0.022 0.000 0.260 57 G HA3 -0.314 3.659 3.960 0.022 0.000 0.260 57 G C -0.154 174.518 174.900 -0.380 0.000 0.977 57 G CA 0.346 45.197 45.100 -0.416 0.000 0.641 57 G HN 0.625 nan 8.290 nan 0.000 0.533 58 Q N 0.038 119.541 119.800 -0.494 0.000 2.508 58 Q HA 0.573 4.926 4.340 0.022 0.000 0.247 58 Q C -0.597 175.172 176.000 -0.384 0.000 1.047 58 Q CA -0.600 55.016 55.803 -0.311 0.000 0.783 58 Q CB 0.652 29.252 28.738 -0.231 0.000 1.172 58 Q HN 0.306 nan 8.270 nan 0.000 0.515 59 F N 1.599 121.444 119.950 -0.176 0.000 2.418 59 F HA 0.214 4.754 4.527 0.021 0.000 0.341 59 F C 0.913 176.453 175.800 -0.435 0.000 1.120 59 F CA -0.241 57.531 58.000 -0.381 0.000 1.232 59 F CB 0.689 39.387 39.000 -0.504 0.000 1.175 59 F HN 0.370 nan 8.300 nan 0.000 0.569 60 N N 2.700 121.159 118.700 -0.402 0.000 2.540 60 N HA 0.208 4.961 4.740 0.022 0.000 0.275 60 N C -0.863 174.428 175.510 -0.365 0.000 1.053 60 N CA -0.388 52.498 53.050 -0.273 0.000 0.876 60 N CB 0.385 38.804 38.487 -0.113 0.000 1.284 60 N HN 0.360 nan 8.380 nan 0.000 0.518 61 F N 1.021 120.967 119.950 -0.007 0.000 2.641 61 F HA 0.274 4.814 4.527 0.021 0.000 0.302 61 F C 2.012 177.861 175.800 0.081 0.000 1.098 61 F CA -0.211 57.777 58.000 -0.018 0.000 1.318 61 F CB 0.281 39.054 39.000 -0.377 0.000 1.035 61 F HN 0.348 nan 8.300 nan 0.000 0.551 62 S N 0.143 115.951 115.700 0.180 0.000 2.348 62 S HA -0.219 4.264 4.470 0.022 0.000 0.221 62 S C 2.396 177.104 174.600 0.180 0.000 1.033 62 S CA 1.913 60.213 58.200 0.167 0.000 1.010 62 S CB -0.566 62.697 63.200 0.105 0.000 0.891 62 S HN 0.531 nan 8.310 nan 0.000 0.442 63 S N 2.307 118.100 115.700 0.155 0.000 2.387 63 S HA 0.075 4.558 4.470 0.022 0.000 0.226 63 S C 2.063 176.783 174.600 0.201 0.000 1.026 63 S CA 0.870 59.158 58.200 0.146 0.000 0.972 63 S CB -0.630 62.633 63.200 0.104 0.000 0.814 63 S HN 0.487 nan 8.310 nan 0.000 0.477 64 A N 2.429 125.413 122.820 0.274 0.000 1.883 64 A HA -0.143 4.190 4.320 0.022 0.000 0.217 64 A C 1.967 179.797 177.584 0.410 0.000 1.186 64 A CA 1.863 54.115 52.037 0.358 0.000 0.624 64 A CB -0.979 18.342 19.000 0.535 0.000 0.822 64 A HN 0.505 nan 8.150 nan 0.000 0.444 65 D N -0.840 119.821 120.400 0.435 0.000 2.224 65 D HA -0.063 4.590 4.640 0.022 0.000 0.205 65 D C 2.168 178.677 176.300 0.349 0.000 0.965 65 D CA 0.732 54.995 54.000 0.439 0.000 0.852 65 D CB -0.305 40.720 40.800 0.375 0.000 0.947 65 D HN 0.438 nan 8.370 nan 0.000 0.494 66 R N 0.223 120.881 120.500 0.264 0.000 2.091 66 R HA -0.085 4.268 4.340 0.022 0.000 0.238 66 R C 2.298 178.739 176.300 0.236 0.000 1.136 66 R CA 0.804 57.033 56.100 0.215 0.000 0.959 66 R CB -0.307 30.083 30.300 0.150 0.000 0.856 66 R HN 0.092 nan 8.270 nan 0.000 0.437 67 V N -0.025 120.018 119.914 0.216 0.000 2.307 67 V HA -0.265 3.868 4.120 0.022 0.000 0.245 67 V C 1.930 178.173 176.094 0.248 0.000 1.045 67 V CA 1.733 64.148 62.300 0.191 0.000 1.024 67 V CB -0.656 31.236 31.823 0.115 0.000 0.651 67 V HN 0.302 nan 8.190 nan 0.000 0.449 68 Y N 1.779 122.172 120.300 0.155 0.000 2.128 68 Y HA -0.295 4.268 4.550 0.021 0.000 0.284 68 Y C 2.333 178.316 175.900 0.138 0.000 1.154 68 Y CA 2.374 60.546 58.100 0.120 0.000 1.149 68 Y CB -0.556 38.008 38.460 0.173 0.000 0.976 68 Y HN 0.354 nan 8.280 nan 0.000 0.505 69 N N -1.100 117.720 118.700 0.200 0.000 2.188 69 N HA -0.228 4.525 4.740 0.022 0.000 0.184 69 N C 1.496 177.026 175.510 0.034 0.000 1.018 69 N CA 1.129 54.231 53.050 0.088 0.000 0.858 69 N CB -0.592 38.013 38.487 0.197 0.000 0.989 69 N HN 0.556 nan 8.380 nan 0.000 0.426 70 W N 2.119 123.401 121.300 -0.031 0.000 2.335 70 W HA -0.155 4.520 4.660 0.024 0.000 0.311 70 W C 2.399 178.863 176.519 -0.092 0.000 1.213 70 W CA 1.866 59.189 57.345 -0.038 0.000 1.274 70 W CB -0.339 29.120 29.460 -0.002 0.000 1.148 70 W HN 0.025 nan 8.180 nan 0.000 0.498 71 A N 0.250 123.114 122.820 0.073 0.000 1.865 71 A HA -0.247 4.086 4.320 0.022 0.000 0.217 71 A C 2.119 179.503 177.584 -0.333 0.000 1.191 71 A CA 3.263 55.220 52.037 -0.133 0.000 0.623 71 A CB -1.677 17.276 19.000 -0.079 0.000 0.826 71 A HN 0.599 nan 8.150 nan 0.000 0.444 72 V N -2.329 117.352 119.914 -0.389 0.000 2.427 72 V HA -0.287 3.846 4.120 0.022 0.000 0.248 72 V C 2.143 178.075 176.094 -0.270 0.000 1.051 72 V CA 2.282 64.375 62.300 -0.345 0.000 1.048 72 V CB -1.376 30.199 31.823 -0.413 0.000 0.666 72 V HN 0.598 nan 8.190 nan 0.000 0.456 73 Q N 0.882 120.516 119.800 -0.276 0.000 2.234 73 Q HA -0.094 4.259 4.340 0.022 0.000 0.206 73 Q C 1.646 177.445 176.000 -0.334 0.000 0.980 73 Q CA 1.691 57.341 55.803 -0.255 0.000 0.869 73 Q CB -0.257 28.344 28.738 -0.227 0.000 0.912 73 Q HN 0.712 nan 8.270 nan 0.000 0.436 74 N N -1.015 117.385 118.700 -0.499 0.000 2.235 74 N HA 0.078 4.831 4.740 0.022 0.000 0.209 74 N C 0.229 175.537 175.510 -0.336 0.000 1.122 74 N CA 0.724 53.456 53.050 -0.529 0.000 0.845 74 N CB 1.390 39.271 38.487 -1.009 0.000 1.004 74 N HN 0.328 nan 8.380 nan 0.000 0.499 75 G N 1.335 109.983 108.800 -0.254 0.000 2.147 75 G HA2 -0.286 3.687 3.960 0.022 0.000 0.244 75 G HA3 -0.286 3.687 3.960 0.022 0.000 0.244 75 G C -0.119 174.703 174.900 -0.131 0.000 1.005 75 G CA 0.284 45.287 45.100 -0.162 0.000 0.713 75 G HN 0.262 nan 8.290 nan 0.000 0.515 76 K N 0.321 120.623 120.400 -0.163 0.000 2.123 76 K HA 0.629 4.962 4.320 0.022 0.000 0.259 76 K C 0.763 177.282 176.600 -0.134 0.000 0.960 76 K CA -0.564 55.657 56.287 -0.110 0.000 0.872 76 K CB 1.249 33.705 32.500 -0.073 0.000 1.079 76 K HN 0.400 nan 8.250 nan 0.000 0.440 77 Q N 0.309 120.039 119.800 -0.117 0.000 2.407 77 Q HA 0.447 4.800 4.340 0.022 0.000 0.214 77 Q C -0.650 175.248 176.000 -0.170 0.000 1.043 77 Q CA -0.761 54.958 55.803 -0.140 0.000 0.983 77 Q CB 1.031 29.687 28.738 -0.136 0.000 1.211 77 Q HN 0.209 nan 8.270 nan 0.000 0.564 78 V N 1.012 120.823 119.914 -0.171 0.000 2.638 78 V HA 0.377 4.510 4.120 0.022 0.000 0.306 78 V C -0.689 175.242 176.094 -0.273 0.000 1.052 78 V CA -0.806 61.381 62.300 -0.188 0.000 0.885 78 V CB 1.838 33.598 31.823 -0.105 0.000 0.999 78 V HN 0.632 nan 8.190 nan 0.000 0.424 79 R N 2.470 122.795 120.500 -0.292 0.000 2.265 79 R HA 0.583 4.936 4.340 0.022 0.000 0.319 79 R C 0.420 176.459 176.300 -0.434 0.000 1.006 79 R CA -0.407 55.496 56.100 -0.329 0.000 0.880 79 R CB 1.669 31.843 30.300 -0.209 0.000 1.077 79 R HN 0.899 nan 8.270 nan 0.000 0.454 80 G N 1.523 109.838 108.800 -0.808 0.000 2.370 80 G HA2 0.189 4.162 3.960 0.022 0.000 0.272 80 G HA3 0.189 4.162 3.960 0.022 0.000 0.272 80 G C -1.005 173.731 174.900 -0.274 0.000 1.208 80 G CA -0.035 44.339 45.100 -1.209 0.000 0.856 80 G HN 0.656 nan 8.290 nan 0.000 0.500 81 H N 0.181 119.220 119.070 -0.051 0.000 3.018 81 H HA 0.611 5.180 4.556 0.022 0.000 0.334 81 H C -0.792 174.666 175.328 0.216 0.000 0.983 81 H CA -0.304 55.803 56.048 0.098 0.000 1.363 81 H CB 2.055 31.835 29.762 0.031 0.000 1.668 81 H HN 0.637 nan 8.280 nan 0.000 0.513 82 T N 4.553 119.055 114.554 -0.087 0.000 2.889 82 T HA 0.263 4.626 4.350 0.022 0.000 0.315 82 T C 0.378 175.130 174.700 0.088 0.000 1.291 82 T CA -0.667 61.360 62.100 -0.122 0.000 1.028 82 T CB 1.104 69.555 68.868 -0.695 0.000 1.235 82 T HN 0.584 nan 8.240 nan 0.000 0.491 83 L N 1.966 123.239 121.223 0.082 0.000 2.307 83 L HA 0.572 4.925 4.340 0.022 0.000 0.211 83 L C 1.055 178.026 176.870 0.169 0.000 1.099 83 L CA 0.220 55.121 54.840 0.101 0.000 0.816 83 L CB 0.102 42.093 42.059 -0.113 0.000 0.952 83 L HN 0.710 nan 8.230 nan 0.000 0.455 84 A N -0.824 122.088 122.820 0.153 0.000 2.442 84 A HA 0.549 4.882 4.320 0.022 0.000 0.284 84 A C -2.141 175.671 177.584 0.380 0.000 1.058 84 A CA -0.221 51.968 52.037 0.253 0.000 0.738 84 A CB 0.961 20.163 19.000 0.336 0.000 1.242 84 A HN 0.121 nan 8.150 nan 0.000 0.421 85 W N 4.047 125.380 121.300 0.055 0.000 3.419 85 W HA 0.358 5.030 4.660 0.019 0.000 0.298 85 W C 0.622 177.093 176.519 -0.079 0.000 1.260 85 W CA -0.856 56.505 57.345 0.026 0.000 1.199 85 W CB 0.839 30.240 29.460 -0.100 0.000 1.349 85 W HN 0.840 nan 8.180 nan 0.000 0.557 86 H N 1.004 120.048 119.070 -0.043 0.000 2.495 86 H HA 0.103 4.671 4.556 0.021 0.000 0.287 86 H C 0.174 175.175 175.328 -0.546 0.000 1.033 86 H CA 1.158 57.031 56.048 -0.291 0.000 1.307 86 H CB 0.038 29.692 29.762 -0.179 0.000 1.401 86 H HN 0.080 nan 8.280 nan 0.000 0.555 87 S N 0.052 114.685 115.700 -1.778 0.000 2.608 87 S HA 0.194 4.677 4.470 0.022 0.000 0.291 87 S C -0.022 173.886 174.600 -1.154 0.000 1.146 87 S CA -0.449 56.764 58.200 -1.645 0.000 1.043 87 S CB 0.892 62.728 63.200 -2.274 0.000 1.037 87 S HN 0.551 nan 8.310 nan 0.000 0.520 88 Q N 0.492 119.885 119.800 -0.678 0.000 2.481 88 Q HA -0.208 4.145 4.340 0.022 0.000 0.272 88 Q C -0.525 175.297 176.000 -0.296 0.000 1.157 88 Q CA 0.688 56.271 55.803 -0.366 0.000 0.935 88 Q CB -1.338 27.277 28.738 -0.206 0.000 1.338 88 Q HN 0.680 nan 8.270 nan 0.000 0.494 89 Q N 1.174 120.755 119.800 -0.364 0.000 2.340 89 Q HA 0.274 4.627 4.340 0.022 0.000 0.249 89 Q C -1.929 173.837 176.000 -0.390 0.000 0.957 89 Q CA -1.599 53.971 55.803 -0.389 0.000 0.882 89 Q CB 0.624 29.111 28.738 -0.418 0.000 1.235 89 Q HN 0.112 nan 8.270 nan 0.000 0.439 90 P HA -0.040 nan 4.420 nan 0.000 0.272 90 P C 0.302 177.289 177.300 -0.523 0.000 1.230 90 P CA 0.039 62.861 63.100 -0.463 0.000 0.788 90 P CB 0.632 32.013 31.700 -0.532 0.000 0.949 91 G N 1.681 110.317 108.800 -0.274 0.000 2.442 91 G HA2 -0.244 3.729 3.960 0.022 0.000 0.219 91 G HA3 -0.244 3.729 3.960 0.022 0.000 0.219 91 G C 1.367 176.171 174.900 -0.161 0.000 1.141 91 G CA 0.364 45.358 45.100 -0.176 0.000 0.763 91 G HN 0.755 nan 8.290 nan 0.000 0.554 92 W N -0.130 121.120 121.300 -0.083 0.000 2.374 92 W HA 0.059 4.732 4.660 0.022 0.000 0.288 92 W C 2.050 178.519 176.519 -0.084 0.000 1.218 92 W CA 0.954 58.251 57.345 -0.079 0.000 1.245 92 W CB -0.771 28.640 29.460 -0.083 0.000 1.126 92 W HN 0.275 nan 8.180 nan 0.000 0.545 93 M N 1.419 120.481 119.600 -0.897 0.000 2.236 93 M HA -0.132 4.361 4.480 0.022 0.000 0.266 93 M C 2.424 178.498 176.300 -0.377 0.000 1.070 93 M CA 1.574 56.414 55.300 -0.767 0.000 1.137 93 M CB -0.250 31.616 32.600 -1.223 0.000 1.378 93 M HN -0.026 nan 8.290 nan 0.000 0.426 94 Q N -0.465 119.123 119.800 -0.353 0.000 2.181 94 Q HA -0.131 4.222 4.340 0.022 0.000 0.205 94 Q C 1.772 177.686 176.000 -0.144 0.000 0.980 94 Q CA 1.798 57.462 55.803 -0.230 0.000 0.862 94 Q CB -0.075 28.541 28.738 -0.204 0.000 0.905 94 Q HN 0.488 nan 8.270 nan 0.000 0.429 95 S N 0.232 115.871 115.700 -0.100 0.000 2.522 95 S HA 0.072 4.555 4.470 0.022 0.000 0.227 95 S C 0.678 175.262 174.600 -0.027 0.000 0.986 95 S CA 0.194 58.367 58.200 -0.044 0.000 0.929 95 S CB 0.104 63.301 63.200 -0.004 0.000 0.769 95 S HN 0.201 nan 8.310 nan 0.000 0.529 96 L N 2.086 123.290 121.223 -0.031 0.000 2.399 96 L HA 0.431 4.784 4.340 0.022 0.000 0.266 96 L C 0.407 177.252 176.870 -0.042 0.000 1.114 96 L CA -0.460 54.374 54.840 -0.010 0.000 0.804 96 L CB 1.082 43.158 42.059 0.028 0.000 1.146 96 L HN 0.153 nan 8.230 nan 0.000 0.451 97 S N 0.160 115.844 115.700 -0.027 0.000 2.618 97 S HA 0.883 5.366 4.470 0.022 0.000 0.277 97 S C 0.005 174.592 174.600 -0.021 0.000 1.138 97 S CA -0.201 57.976 58.200 -0.039 0.000 0.844 97 S CB 1.758 64.936 63.200 -0.036 0.000 1.127 97 S HN 1.164 nan 8.310 nan 0.000 0.474 98 G N 1.754 110.539 108.800 -0.025 0.000 2.566 98 G HA2 -0.291 3.682 3.960 0.022 0.000 0.280 98 G HA3 -0.291 3.682 3.960 0.022 0.000 0.280 98 G C 0.910 175.815 174.900 0.008 0.000 1.225 98 G CA 0.401 45.497 45.100 -0.006 0.000 0.966 98 G HN 1.475 nan 8.290 nan 0.000 0.560 99 S N 0.526 116.237 115.700 0.017 0.000 2.402 99 S HA 0.117 4.600 4.470 0.022 0.000 0.229 99 S C 2.762 177.381 174.600 0.032 0.000 1.021 99 S CA 1.942 60.159 58.200 0.028 0.000 0.974 99 S CB -0.501 62.715 63.200 0.026 0.000 0.800 99 S HN 1.511 nan 8.310 nan 0.000 0.484 100 A N 1.508 124.345 122.820 0.028 0.000 1.902 100 A HA -0.035 4.298 4.320 0.022 0.000 0.217 100 A C 2.093 179.709 177.584 0.053 0.000 1.181 100 A CA 1.285 53.345 52.037 0.038 0.000 0.623 100 A CB -0.704 18.316 19.000 0.034 0.000 0.818 100 A HN 0.429 nan 8.150 nan 0.000 0.443 101 L N -0.222 121.021 121.223 0.032 0.000 2.046 101 L HA -0.135 4.218 4.340 0.022 0.000 0.208 101 L C 2.386 179.280 176.870 0.040 0.000 1.077 101 L CA 2.513 57.367 54.840 0.022 0.000 0.747 101 L CB -0.646 41.392 42.059 -0.034 0.000 0.896 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 R N -0.250 120.276 120.500 0.043 0.000 2.083 102 R HA -0.236 4.117 4.340 0.022 0.000 0.237 102 R C 2.358 178.709 176.300 0.083 0.000 1.137 102 R CA 2.090 58.231 56.100 0.070 0.000 0.951 102 R CB -0.859 29.482 30.300 0.069 0.000 0.851 102 R HN 0.561 nan 8.270 nan 0.000 0.434 103 Q N -0.298 119.547 119.800 0.075 0.000 2.084 103 Q HA 0.006 4.359 4.340 0.022 0.000 0.202 103 Q C 1.896 177.963 176.000 0.111 0.000 0.978 103 Q CA 2.315 58.166 55.803 0.080 0.000 0.844 103 Q CB -0.527 28.248 28.738 0.062 0.000 0.898 103 Q HN 0.423 nan 8.270 nan 0.000 0.426 104 A N 0.241 123.142 122.820 0.135 0.000 1.933 104 A HA -0.170 4.163 4.320 0.022 0.000 0.218 104 A C 2.139 179.859 177.584 0.226 0.000 1.175 104 A CA 1.594 53.760 52.037 0.214 0.000 0.628 104 A CB -0.697 18.489 19.000 0.311 0.000 0.814 104 A HN 0.608 nan 8.150 nan 0.000 0.444 105 M N -0.454 119.240 119.600 0.157 0.000 2.086 105 M HA -0.134 4.359 4.480 0.022 0.000 0.261 105 M C 1.973 178.382 176.300 0.181 0.000 1.067 105 M CA 1.903 57.298 55.300 0.159 0.000 1.116 105 M CB -0.326 32.352 32.600 0.129 0.000 1.348 105 M HN 0.431 nan 8.290 nan 0.000 0.407 106 I N 0.576 121.231 120.570 0.141 0.000 2.179 106 I HA -0.344 3.839 4.170 0.022 0.000 0.242 106 I C 1.833 178.020 176.117 0.117 0.000 1.088 106 I CA 1.451 62.814 61.300 0.106 0.000 1.357 106 I CB -0.715 37.334 38.000 0.082 0.000 1.051 106 I HN 0.307 nan 8.210 nan 0.000 0.409 107 D N -0.413 120.078 120.400 0.152 0.000 2.123 107 D HA -0.248 4.405 4.640 0.022 0.000 0.196 107 D C 1.996 178.452 176.300 0.261 0.000 0.992 107 D CA 1.524 55.629 54.000 0.175 0.000 0.833 107 D CB -0.448 40.456 40.800 0.173 0.000 0.954 107 D HN 0.447 nan 8.370 nan 0.000 0.455 108 H N 0.361 119.571 119.070 0.232 0.000 2.321 108 H HA 0.005 4.574 4.556 0.021 0.000 0.300 108 H C 2.151 177.588 175.328 0.182 0.000 1.087 108 H CA 1.246 57.481 56.048 0.312 0.000 1.319 108 H CB -0.307 29.608 29.762 0.255 0.000 1.379 108 H HN 0.054 nan 8.280 nan 0.000 0.501 109 I N 0.211 120.815 120.570 0.055 0.000 2.163 109 I HA -0.324 3.859 4.170 0.022 0.000 0.243 109 I C 2.089 178.100 176.117 -0.177 0.000 1.085 109 I CA 1.892 63.121 61.300 -0.119 0.000 1.347 109 I CB -0.407 37.550 38.000 -0.072 0.000 1.044 109 I HN 0.417 nan 8.210 nan 0.000 0.408 110 N N 0.303 118.954 118.700 -0.082 0.000 2.120 110 N HA -0.136 4.617 4.740 0.022 0.000 0.188 110 N C 1.954 177.368 175.510 -0.161 0.000 1.024 110 N CA 1.167 54.161 53.050 -0.095 0.000 0.852 110 N CB -0.276 38.194 38.487 -0.029 0.000 1.003 110 N HN 0.409 nan 8.380 nan 0.000 0.424 111 G N 0.462 109.147 108.800 -0.191 0.000 2.402 111 G HA2 -0.154 3.819 3.960 0.022 0.000 0.216 111 G HA3 -0.154 3.819 3.960 0.022 0.000 0.216 111 G C 1.570 176.133 174.900 -0.562 0.000 1.162 111 G CA 0.466 45.258 45.100 -0.512 0.000 0.777 111 G HN 0.102 nan 8.290 nan 0.000 0.539 112 V N 1.108 120.781 119.914 -0.401 0.000 2.307 112 V HA -0.145 3.988 4.120 0.022 0.000 0.245 112 V C 2.887 178.908 176.094 -0.121 0.000 1.045 112 V CA 1.893 64.115 62.300 -0.130 0.000 1.024 112 V CB -0.401 31.357 31.823 -0.107 0.000 0.651 112 V HN 0.344 nan 8.190 nan 0.000 0.449 113 M N -0.167 119.277 119.600 -0.259 0.000 2.229 113 M HA -0.109 4.384 4.480 0.022 0.000 0.264 113 M C 2.355 178.599 176.300 -0.093 0.000 1.063 113 M CA 1.825 57.013 55.300 -0.187 0.000 1.114 113 M CB -0.546 31.869 32.600 -0.308 0.000 1.387 113 M HN 0.409 nan 8.290 nan 0.000 0.420 114 A N -0.522 122.204 122.820 -0.158 0.000 1.902 114 A HA -0.240 4.093 4.320 0.022 0.000 0.217 114 A C 1.809 179.259 177.584 -0.223 0.000 1.181 114 A CA 2.084 54.027 52.037 -0.156 0.000 0.623 114 A CB -1.061 17.844 19.000 -0.159 0.000 0.818 114 A HN 0.550 nan 8.150 nan 0.000 0.443 115 H N -2.266 116.520 119.070 -0.474 0.000 2.421 115 H HA -0.125 4.444 4.556 0.021 0.000 0.298 115 H C 0.759 175.610 175.328 -0.794 0.000 1.087 115 H CA 1.895 57.462 56.048 -0.801 0.000 1.330 115 H CB -0.139 28.683 29.762 -1.567 0.000 1.388 115 H HN 0.550 nan 8.280 nan 0.000 0.526 116 Y N 0.229 120.379 120.300 -0.250 0.000 2.555 116 Y HA 0.212 4.775 4.550 0.022 0.000 0.259 116 Y C 0.609 176.457 175.900 -0.086 0.000 1.179 116 Y CA -0.446 57.535 58.100 -0.199 0.000 1.230 116 Y CB -0.005 38.478 38.460 0.038 0.000 1.146 116 Y HN -0.017 nan 8.280 nan 0.000 0.526 117 K N 0.642 121.039 120.400 -0.005 0.000 2.472 117 K HA 0.200 4.533 4.320 0.022 0.000 0.280 117 K C 1.269 177.882 176.600 0.022 0.000 1.028 117 K CA 1.236 57.540 56.287 0.027 0.000 1.045 117 K CB -0.088 32.394 32.500 -0.030 0.000 0.902 117 K HN 0.574 nan 8.250 nan 0.000 0.478 118 G N 3.707 112.546 108.800 0.065 0.000 2.184 118 G HA2 -0.306 3.667 3.960 0.022 0.000 0.264 118 G HA3 -0.306 3.667 3.960 0.022 0.000 0.264 118 G C 0.576 175.514 174.900 0.063 0.000 0.975 118 G CA 0.757 45.889 45.100 0.053 0.000 0.642 118 G HN 0.733 nan 8.290 nan 0.000 0.536 119 K N -0.830 119.619 120.400 0.082 0.000 2.380 119 K HA 0.457 4.790 4.320 0.022 0.000 0.198 119 K C 0.613 177.287 176.600 0.124 0.000 1.070 119 K CA 0.054 56.411 56.287 0.118 0.000 1.040 119 K CB 0.978 33.513 32.500 0.059 0.000 0.903 119 K HN 0.401 nan 8.250 nan 0.000 0.549 120 I N 1.919 122.514 120.570 0.043 0.000 2.418 120 I HA 0.026 4.209 4.170 0.022 0.000 0.287 120 I C 1.260 177.314 176.117 -0.106 0.000 1.008 120 I CA -0.481 60.745 61.300 -0.124 0.000 1.104 120 I CB 2.029 39.781 38.000 -0.414 0.000 1.264 120 I HN -0.159 nan 8.210 nan 0.000 0.438 121 V N 2.747 122.591 119.914 -0.117 0.000 2.548 121 V HA 0.024 4.157 4.120 0.022 0.000 0.249 121 V C 0.623 176.696 176.094 -0.035 0.000 1.055 121 V CA 1.139 63.407 62.300 -0.053 0.000 1.065 121 V CB -0.636 31.151 31.823 -0.060 0.000 0.681 121 V HN 0.778 nan 8.190 nan 0.000 0.462 122 Q N -1.512 118.219 119.800 -0.116 0.000 2.331 122 Q HA 0.488 4.841 4.340 0.022 0.000 0.272 122 Q C -2.039 173.869 176.000 -0.153 0.000 1.062 122 Q CA -0.403 55.375 55.803 -0.043 0.000 0.806 122 Q CB 2.475 31.202 28.738 -0.020 0.000 1.312 122 Q HN 0.560 nan 8.270 nan 0.000 0.431 123 W N 1.607 122.926 121.300 0.030 0.000 2.587 123 W HA 0.305 4.978 4.660 0.022 0.000 0.324 123 W C -0.548 175.977 176.519 0.010 0.000 1.040 123 W CA -0.475 56.877 57.345 0.010 0.000 1.222 123 W CB 1.535 30.991 29.460 -0.007 0.000 1.381 123 W HN 0.440 nan 8.180 nan 0.000 0.483 124 D N 3.274 123.846 120.400 0.286 0.000 2.416 124 D HA 0.033 4.685 4.640 0.022 0.000 0.240 124 D C 1.151 177.516 176.300 0.108 0.000 1.250 124 D CA 0.278 54.367 54.000 0.149 0.000 0.967 124 D CB 1.074 41.941 40.800 0.112 0.000 1.059 124 D HN 0.114 nan 8.370 nan 0.000 0.512 125 V N 1.931 121.837 119.914 -0.013 0.000 2.307 125 V HA -0.107 4.026 4.120 0.022 0.000 0.245 125 V C 1.079 177.051 176.094 -0.203 0.000 1.045 125 V CA 0.998 63.154 62.300 -0.240 0.000 1.024 125 V CB 0.112 31.498 31.823 -0.729 0.000 0.651 125 V HN 0.266 nan 8.190 nan 0.000 0.449 126 V N 0.525 120.346 119.914 -0.154 0.000 2.656 126 V HA 0.512 4.645 4.120 0.022 0.000 0.307 126 V C -0.857 175.152 176.094 -0.143 0.000 1.051 126 V CA -0.740 61.559 62.300 -0.002 0.000 0.893 126 V CB 1.913 33.817 31.823 0.134 0.000 0.999 126 V HN 0.419 nan 8.190 nan 0.000 0.426 127 N N 2.062 120.699 118.700 -0.105 0.000 2.284 127 N HA 0.416 5.169 4.740 0.022 0.000 0.300 127 N C -0.305 175.228 175.510 0.039 0.000 1.047 127 N CA -0.445 52.413 53.050 -0.321 0.000 0.821 127 N CB 1.490 39.492 38.487 -0.808 0.000 1.337 127 N HN 0.758 nan 8.380 nan 0.000 0.482 128 E N 0.816 121.036 120.200 0.032 0.000 2.340 128 E HA -0.237 4.126 4.350 0.022 0.000 0.240 128 E C -0.132 176.725 176.600 0.429 0.000 1.154 128 E CA 0.579 57.191 56.400 0.353 0.000 0.717 128 E CB -1.471 28.646 29.700 0.695 0.000 1.250 128 E HN 0.595 nan 8.360 nan 0.000 0.386 129 A N -0.351 122.696 122.820 0.377 0.000 2.169 129 A HA 0.172 4.505 4.320 0.022 0.000 0.212 129 A C 0.446 177.962 177.584 -0.113 0.000 1.153 129 A CA 0.488 52.667 52.037 0.237 0.000 0.756 129 A CB 0.168 19.209 19.000 0.068 0.000 0.813 129 A HN 0.210 nan 8.150 nan 0.000 0.471 130 F N -0.324 119.759 119.950 0.222 0.000 2.397 130 F HA 0.605 5.144 4.527 0.021 0.000 0.331 130 F C 0.818 176.651 175.800 0.055 0.000 1.090 130 F CA -0.824 57.241 58.000 0.109 0.000 1.065 130 F CB 1.231 40.272 39.000 0.068 0.000 1.184 130 F HN 0.109 nan 8.300 nan 0.000 0.499 131 A N 1.954 124.917 122.820 0.239 0.000 2.351 131 A HA 0.291 4.624 4.320 0.022 0.000 0.257 131 A C -0.181 177.475 177.584 0.120 0.000 1.087 131 A CA -0.686 51.434 52.037 0.137 0.000 0.798 131 A CB 0.059 19.121 19.000 0.105 0.000 1.033 131 A HN 0.682 nan 8.150 nan 0.000 0.488 132 D N 0.026 120.485 120.400 0.098 0.000 2.344 132 D HA 0.498 5.151 4.640 0.022 0.000 0.244 132 D C 0.921 177.247 176.300 0.045 0.000 1.134 132 D CA 1.662 55.718 54.000 0.094 0.000 0.930 132 D CB 1.160 42.054 40.800 0.156 0.000 1.175 132 D HN 1.138 nan 8.370 nan 0.000 0.437 133 G N 0.106 108.900 108.800 -0.009 0.000 2.472 133 G HA2 -0.211 3.762 3.960 0.022 0.000 0.205 133 G HA3 -0.211 3.762 3.960 0.022 0.000 0.205 133 G C 0.584 175.416 174.900 -0.114 0.000 1.270 133 G CA 0.077 45.125 45.100 -0.086 0.000 0.974 133 G HN 0.344 nan 8.290 nan 0.000 0.542 134 S N 0.166 115.800 115.700 -0.110 0.000 2.528 134 S HA 0.126 4.608 4.470 0.022 0.000 0.219 134 S C 2.499 177.059 174.600 -0.067 0.000 0.985 134 S CA 1.528 59.660 58.200 -0.113 0.000 0.914 134 S CB -0.067 63.067 63.200 -0.110 0.000 0.776 134 S HN 1.575 nan 8.310 nan 0.000 0.526 135 S N 0.976 116.656 115.700 -0.033 0.000 2.436 135 S HA 0.199 4.682 4.470 0.022 0.000 0.228 135 S C 1.777 176.379 174.600 0.003 0.000 1.014 135 S CA 0.834 59.028 58.200 -0.010 0.000 0.950 135 S CB -0.619 62.588 63.200 0.012 0.000 0.784 135 S HN 0.674 nan 8.310 nan 0.000 0.504 136 G N 1.387 110.193 108.800 0.010 0.000 2.166 136 G HA2 -0.161 3.812 3.960 0.022 0.000 0.260 136 G HA3 -0.161 3.812 3.960 0.022 0.000 0.260 136 G C 0.325 175.310 174.900 0.141 0.000 0.986 136 G CA 0.321 45.432 45.100 0.017 0.000 0.683 136 G HN 1.265 nan 8.290 nan 0.000 0.527 137 A N -0.213 122.694 122.820 0.145 0.000 2.346 137 A HA 0.685 5.018 4.320 0.022 0.000 0.252 137 A C 0.990 178.731 177.584 0.262 0.000 1.089 137 A CA -0.224 51.915 52.037 0.170 0.000 0.797 137 A CB 0.373 19.431 19.000 0.098 0.000 1.047 137 A HN 0.395 nan 8.150 nan 0.000 0.494 138 R N 0.609 121.210 120.500 0.168 0.000 2.543 138 R HA 0.096 4.449 4.340 0.022 0.000 0.277 138 R C 0.528 176.869 176.300 0.069 0.000 1.074 138 R CA -0.227 55.907 56.100 0.056 0.000 1.076 138 R CB 0.273 30.598 30.300 0.042 0.000 0.993 138 R HN 0.802 nan 8.270 nan 0.000 0.459 139 R N 1.604 122.133 120.500 0.048 0.000 2.585 139 R HA -0.108 4.245 4.340 0.022 0.000 0.275 139 R C -0.443 175.845 176.300 -0.019 0.000 1.018 139 R CA 0.043 56.146 56.100 0.006 0.000 1.072 139 R CB 0.315 30.590 30.300 -0.043 0.000 0.953 139 R HN 0.421 nan 8.270 nan 0.000 0.419 140 D N 2.039 122.412 120.400 -0.045 0.000 2.371 140 D HA 0.121 4.774 4.640 0.022 0.000 0.256 140 D C -1.113 175.122 176.300 -0.108 0.000 1.193 140 D CA 0.436 54.400 54.000 -0.060 0.000 0.881 140 D CB 0.718 41.492 40.800 -0.044 0.000 1.143 140 D HN 0.568 nan 8.370 nan 0.000 0.473 141 S N 2.385 118.008 115.700 -0.129 0.000 2.615 141 S HA 0.250 4.733 4.470 0.022 0.000 0.269 141 S C 0.918 175.397 174.600 -0.200 0.000 1.161 141 S CA -0.783 57.320 58.200 -0.161 0.000 0.817 141 S CB 0.843 63.935 63.200 -0.180 0.000 1.131 141 S HN 0.376 nan 8.310 nan 0.000 0.467 142 N N 1.489 120.069 118.700 -0.199 0.000 2.094 142 N HA -0.153 4.600 4.740 0.022 0.000 0.191 142 N C 1.539 176.868 175.510 -0.302 0.000 1.023 142 N CA 1.900 54.827 53.050 -0.204 0.000 0.857 142 N CB -1.151 37.231 38.487 -0.175 0.000 1.013 142 N HN 0.669 nan 8.380 nan 0.000 0.426 143 L N -0.279 120.653 121.223 -0.484 0.000 1.994 143 L HA -0.178 4.175 4.340 0.022 0.000 0.208 143 L C 2.872 179.142 176.870 -1.000 0.000 1.071 143 L CA 1.692 56.027 54.840 -0.842 0.000 0.745 143 L CB -0.632 40.583 42.059 -1.406 0.000 0.892 143 L HN 0.249 nan 8.230 nan 0.000 0.431 144 Q N 0.492 119.792 119.800 -0.833 0.000 2.124 144 Q HA -0.175 4.178 4.340 0.022 0.000 0.202 144 Q C 2.175 178.105 176.000 -0.117 0.000 0.977 144 Q CA 1.560 57.159 55.803 -0.340 0.000 0.850 144 Q CB -0.092 28.628 28.738 -0.031 0.000 0.901 144 Q HN 0.282 nan 8.270 nan 0.000 0.429 145 R N -0.155 120.257 120.500 -0.146 0.000 2.237 145 R HA -0.043 4.310 4.340 0.022 0.000 0.219 145 R C 2.244 178.514 176.300 -0.049 0.000 1.080 145 R CA 1.084 57.142 56.100 -0.071 0.000 0.995 145 R CB -0.248 30.006 30.300 -0.075 0.000 0.875 145 R HN 0.424 nan 8.270 nan 0.000 0.462 146 S N -0.527 115.125 115.700 -0.080 0.000 2.515 146 S HA 0.082 4.565 4.470 0.022 0.000 0.231 146 S C 0.802 175.435 174.600 0.055 0.000 0.987 146 S CA 0.406 58.595 58.200 -0.019 0.000 0.936 146 S CB 0.408 63.588 63.200 -0.034 0.000 0.766 146 S HN 0.436 nan 8.310 nan 0.000 0.528 147 G N 0.382 109.241 108.800 0.098 0.000 2.316 147 G HA2 0.046 4.019 3.960 0.022 0.000 0.468 147 G HA3 0.046 4.019 3.960 0.022 0.000 0.468 147 G C -0.277 174.785 174.900 0.271 0.000 1.523 147 G CA -0.449 44.741 45.100 0.150 0.000 0.972 147 G HN 0.002 nan 8.290 nan 0.000 0.667 148 N N 0.398 119.222 118.700 0.207 0.000 2.272 148 N HA -0.107 4.646 4.740 0.022 0.000 0.185 148 N C 1.763 177.379 175.510 0.176 0.000 1.014 148 N CA 1.665 54.839 53.050 0.207 0.000 0.870 148 N CB -0.018 38.544 38.487 0.125 0.000 0.975 148 N HN 0.799 nan 8.380 nan 0.000 0.433 149 D N 0.182 120.682 120.400 0.167 0.000 2.363 149 D HA -0.120 4.533 4.640 0.022 0.000 0.226 149 D C 1.883 178.276 176.300 0.154 0.000 1.020 149 D CA -0.030 54.040 54.000 0.118 0.000 0.892 149 D CB -0.887 39.968 40.800 0.091 0.000 0.900 149 D HN 0.492 nan 8.370 nan 0.000 0.531 150 W N 1.547 122.894 121.300 0.077 0.000 2.342 150 W HA -0.134 4.538 4.660 0.021 0.000 0.297 150 W C 1.527 178.119 176.519 0.122 0.000 1.213 150 W CA 0.248 57.641 57.345 0.080 0.000 1.251 150 W CB -1.068 28.433 29.460 0.068 0.000 1.136 150 W HN -0.060 nan 8.180 nan 0.000 0.526 151 I N 2.080 122.350 120.570 -0.500 0.000 2.163 151 I HA -0.324 3.859 4.170 0.022 0.000 0.240 151 I C 2.859 179.008 176.117 0.054 0.000 1.081 151 I CA 2.393 63.443 61.300 -0.417 0.000 1.353 151 I CB -0.854 36.879 38.000 -0.444 0.000 1.054 151 I HN 0.026 nan 8.210 nan 0.000 0.407 152 E N 1.441 121.609 120.200 -0.054 0.000 2.085 152 E HA -0.194 4.168 4.350 0.022 0.000 0.194 152 E C 2.196 178.765 176.600 -0.051 0.000 0.994 152 E CA 1.687 57.937 56.400 -0.249 0.000 0.801 152 E CB -0.615 28.820 29.700 -0.443 0.000 0.743 152 E HN 0.326 nan 8.360 nan 0.000 0.453 153 V N 1.859 121.784 119.914 0.018 0.000 2.343 153 V HA -0.247 3.886 4.120 0.022 0.000 0.247 153 V C 2.684 178.813 176.094 0.058 0.000 1.051 153 V CA 1.793 64.122 62.300 0.049 0.000 1.036 153 V CB -0.750 31.126 31.823 0.088 0.000 0.654 153 V HN 0.499 nan 8.190 nan 0.000 0.451 154 A N -0.339 122.525 122.820 0.073 0.000 1.883 154 A HA -0.206 4.127 4.320 0.022 0.000 0.217 154 A C 2.047 179.568 177.584 -0.105 0.000 1.186 154 A CA 1.949 53.984 52.037 -0.003 0.000 0.624 154 A CB -0.753 18.241 19.000 -0.011 0.000 0.822 154 A HN 0.467 nan 8.150 nan 0.000 0.444 155 F N -0.190 119.737 119.950 -0.039 0.000 2.134 155 F HA -0.130 4.410 4.527 0.021 0.000 0.299 155 F C 2.636 178.402 175.800 -0.056 0.000 1.097 155 F CA 1.785 59.756 58.000 -0.047 0.000 1.264 155 F CB -0.268 38.676 39.000 -0.093 0.000 1.001 155 F HN 0.100 nan 8.300 nan 0.000 0.479 156 R N -0.505 120.048 120.500 0.087 0.000 2.096 156 R HA -0.122 4.231 4.340 0.022 0.000 0.235 156 R C 2.092 178.402 176.300 0.017 0.000 1.127 156 R CA 1.864 57.983 56.100 0.032 0.000 0.968 156 R CB -1.026 29.274 30.300 0.000 0.000 0.861 156 R HN 0.234 nan 8.270 nan 0.000 0.440 157 T N 0.983 115.540 114.554 0.005 0.000 2.708 157 T HA -0.156 4.207 4.350 0.022 0.000 0.266 157 T C 1.969 176.645 174.700 -0.038 0.000 1.037 157 T CA 1.522 63.615 62.100 -0.013 0.000 1.146 157 T CB -0.244 68.617 68.868 -0.010 0.000 0.865 157 T HN 0.385 nan 8.240 nan 0.000 0.435 158 A N 1.682 124.464 122.820 -0.065 0.000 1.902 158 A HA -0.083 4.250 4.320 0.022 0.000 0.217 158 A C 2.254 179.823 177.584 -0.024 0.000 1.181 158 A CA 1.912 53.891 52.037 -0.097 0.000 0.623 158 A CB -0.528 18.378 19.000 -0.156 0.000 0.818 158 A HN 0.338 nan 8.150 nan 0.000 0.443 159 R N 0.331 120.845 120.500 0.024 0.000 2.081 159 R HA -0.033 4.320 4.340 0.022 0.000 0.235 159 R C 2.053 178.367 176.300 0.023 0.000 1.131 159 R CA 2.017 58.145 56.100 0.046 0.000 0.960 159 R CB -0.823 29.513 30.300 0.060 0.000 0.856 159 R HN 0.375 nan 8.270 nan 0.000 0.436 160 A N -0.002 122.823 122.820 0.008 0.000 1.930 160 A HA 0.082 4.415 4.320 0.022 0.000 0.217 160 A C 2.330 179.909 177.584 -0.009 0.000 1.175 160 A CA 1.468 53.506 52.037 0.001 0.000 0.627 160 A CB -0.856 18.143 19.000 -0.001 0.000 0.815 160 A HN 0.483 nan 8.150 nan 0.000 0.443 161 A N -1.268 121.536 122.820 -0.026 0.000 1.929 161 A HA 0.059 4.392 4.320 0.022 0.000 0.216 161 A C 0.902 178.471 177.584 -0.026 0.000 1.176 161 A CA 1.632 53.644 52.037 -0.043 0.000 0.628 161 A CB -0.023 18.927 19.000 -0.085 0.000 0.816 161 A HN 0.382 nan 8.150 nan 0.000 0.444 162 D N -2.430 117.968 120.400 -0.003 0.000 2.381 162 D HA 0.318 4.971 4.640 0.022 0.000 0.245 162 D C -2.527 173.806 176.300 0.055 0.000 1.297 162 D CA -1.536 52.484 54.000 0.034 0.000 0.931 162 D CB 1.133 41.977 40.800 0.073 0.000 1.334 162 D HN -0.080 nan 8.370 nan 0.000 0.535 163 P HA -0.092 nan 4.420 nan 0.000 0.225 163 P C 1.235 178.573 177.300 0.064 0.000 1.148 163 P CA 0.812 63.943 63.100 0.050 0.000 0.779 163 P CB 0.257 31.978 31.700 0.035 0.000 0.780 164 S N -1.563 114.178 115.700 0.068 0.000 2.496 164 S HA 0.198 4.681 4.470 0.022 0.000 0.224 164 S C 1.125 175.782 174.600 0.095 0.000 0.996 164 S CA -0.033 58.210 58.200 0.072 0.000 0.927 164 S CB -0.737 62.500 63.200 0.062 0.000 0.774 164 S HN 0.096 nan 8.310 nan 0.000 0.524 165 A N 1.843 124.741 122.820 0.131 0.000 2.388 165 A HA 0.458 4.791 4.320 0.022 0.000 0.257 165 A C 0.085 177.769 177.584 0.167 0.000 1.095 165 A CA -0.581 51.563 52.037 0.178 0.000 0.791 165 A CB 0.232 19.423 19.000 0.318 0.000 1.029 165 A HN 0.456 nan 8.150 nan 0.000 0.489 166 K N 1.844 122.335 120.400 0.153 0.000 2.339 166 K HA 0.322 4.655 4.320 0.022 0.000 0.286 166 K C -0.963 175.768 176.600 0.219 0.000 1.050 166 K CA 0.192 56.577 56.287 0.162 0.000 0.956 166 K CB 0.557 33.136 32.500 0.132 0.000 0.990 166 K HN 0.579 nan 8.250 nan 0.000 0.475 167 L N 3.836 125.213 121.223 0.258 0.000 2.257 167 L HA 0.288 4.641 4.340 0.022 0.000 0.290 167 L C -0.129 177.012 176.870 0.451 0.000 1.044 167 L CA -0.829 54.224 54.840 0.355 0.000 0.810 167 L CB 1.119 43.435 42.059 0.429 0.000 1.193 167 L HN 0.671 nan 8.230 nan 0.000 0.425 168 C N 3.952 123.493 119.300 0.401 0.000 2.411 168 C HA 0.458 4.931 4.460 0.022 0.000 0.330 168 C C -0.256 175.021 174.990 0.477 0.000 1.224 168 C CA -0.650 58.582 59.018 0.357 0.000 1.770 168 C CB 1.014 28.868 27.740 0.191 0.000 2.297 168 C HN 0.697 nan 8.230 nan 0.000 0.507 169 Y N 5.086 125.601 120.300 0.358 0.000 2.326 169 Y HA 0.500 5.063 4.550 0.022 0.000 0.337 169 Y C -0.060 175.865 175.900 0.042 0.000 1.023 169 Y CA 0.142 58.416 58.100 0.291 0.000 1.143 169 Y CB 0.502 39.085 38.460 0.205 0.000 1.183 169 Y HN 0.837 nan 8.280 nan 0.000 0.485 170 N N 4.202 122.424 118.700 -0.797 0.000 2.284 170 N HA 0.401 5.154 4.740 0.022 0.000 0.300 170 N C -2.027 173.109 175.510 -0.623 0.000 1.047 170 N CA -0.381 52.343 53.050 -0.544 0.000 0.821 170 N CB 1.385 39.682 38.487 -0.317 0.000 1.337 170 N HN 0.768 nan 8.380 nan 0.000 0.482 171 D N 0.134 120.328 120.400 -0.342 0.000 2.665 171 D HA 0.273 4.926 4.640 0.022 0.000 0.287 171 D C -1.473 174.820 176.300 -0.012 0.000 1.266 171 D CA -0.263 53.664 54.000 -0.122 0.000 0.830 171 D CB 0.951 41.770 40.800 0.031 0.000 1.356 171 D HN 0.414 nan 8.370 nan 0.000 0.437 172 Y N -0.421 119.894 120.300 0.025 0.000 2.621 172 Y HA 0.572 5.136 4.550 0.024 0.000 0.334 172 Y C 0.523 176.478 175.900 0.092 0.000 1.074 172 Y CA -0.892 57.228 58.100 0.034 0.000 1.149 172 Y CB 0.644 39.179 38.460 0.126 0.000 1.302 172 Y HN 0.298 nan 8.280 nan 0.000 0.501 173 N N -0.657 118.122 118.700 0.131 0.000 2.741 173 N HA -0.160 4.593 4.740 0.022 0.000 0.250 173 N C -0.148 175.383 175.510 0.035 0.000 1.115 173 N CA 1.279 54.369 53.050 0.067 0.000 0.724 173 N CB -1.523 37.107 38.487 0.238 0.000 1.090 173 N HN 0.965 nan 8.380 nan 0.000 0.558 174 V N -3.970 115.964 119.914 0.034 0.000 3.159 174 V HA 0.388 4.521 4.120 0.022 0.000 0.333 174 V C 1.140 177.409 176.094 0.292 0.000 1.424 174 V CA -0.025 62.359 62.300 0.140 0.000 1.125 174 V CB 0.764 32.644 31.823 0.095 0.000 1.075 174 V HN -0.034 nan 8.190 nan 0.000 0.482 175 E N 0.789 121.046 120.200 0.096 0.000 2.276 175 E HA 0.160 4.522 4.350 0.022 0.000 0.193 175 E C 1.003 177.631 176.600 0.047 0.000 0.983 175 E CA 0.201 56.630 56.400 0.048 0.000 0.861 175 E CB 0.025 29.474 29.700 -0.418 0.000 0.817 175 E HN 0.563 nan 8.360 nan 0.000 0.485 176 N N 0.750 119.362 118.700 -0.146 0.000 2.408 176 N HA -0.056 4.697 4.740 0.022 0.000 0.257 176 N C 0.049 175.614 175.510 0.091 0.000 1.064 176 N CA -0.138 52.804 53.050 -0.180 0.000 0.952 176 N CB 0.321 38.388 38.487 -0.699 0.000 1.093 176 N HN 0.272 nan 8.380 nan 0.000 0.490 177 W N 3.470 124.772 121.300 0.003 0.000 2.364 177 W HA -0.201 4.471 4.660 0.021 0.000 0.281 177 W C 1.120 177.677 176.519 0.065 0.000 1.219 177 W CA 1.836 59.205 57.345 0.040 0.000 1.220 177 W CB 0.194 29.649 29.460 -0.007 0.000 1.127 177 W HN 0.621 nan 8.180 nan 0.000 0.556 178 T N -3.158 111.439 114.554 0.073 0.000 3.113 178 T HA -0.079 4.283 4.350 0.022 0.000 0.256 178 T C 0.227 175.011 174.700 0.140 0.000 1.131 178 T CA -0.097 62.020 62.100 0.029 0.000 1.074 178 T CB -0.551 68.398 68.868 0.134 0.000 0.944 178 T HN -0.063 nan 8.240 nan 0.000 0.516 179 W N 1.219 122.452 121.300 -0.111 0.000 2.251 179 W HA 0.726 5.398 4.660 0.021 0.000 0.329 179 W C 1.554 177.992 176.519 -0.135 0.000 1.234 179 W CA -1.295 55.999 57.345 -0.085 0.000 1.228 179 W CB 0.637 30.082 29.460 -0.026 0.000 1.135 179 W HN 0.168 nan 8.180 nan 0.000 0.576 180 A N 2.779 125.607 122.820 0.013 0.000 1.940 180 A HA -0.225 4.107 4.320 0.022 0.000 0.219 180 A C 2.029 179.583 177.584 -0.050 0.000 1.176 180 A CA 1.842 53.842 52.037 -0.061 0.000 0.631 180 A CB -0.473 18.471 19.000 -0.093 0.000 0.814 180 A HN 0.714 nan 8.150 nan 0.000 0.446 181 K N -0.884 119.539 120.400 0.039 0.000 2.057 181 K HA -0.125 4.207 4.320 0.022 0.000 0.206 181 K C 2.036 178.595 176.600 -0.069 0.000 1.050 181 K CA 1.771 58.050 56.287 -0.013 0.000 0.935 181 K CB -0.305 32.260 32.500 0.108 0.000 0.715 181 K HN 0.481 nan 8.250 nan 0.000 0.439 182 T N 1.483 116.080 114.554 0.073 0.000 2.684 182 T HA -0.147 4.216 4.350 0.022 0.000 0.267 182 T C 1.782 176.511 174.700 0.047 0.000 1.036 182 T CA 1.145 63.322 62.100 0.128 0.000 1.148 182 T CB -0.140 68.840 68.868 0.187 0.000 0.863 182 T HN 0.261 nan 8.240 nan 0.000 0.436 183 Q N 0.619 120.344 119.800 -0.125 0.000 2.167 183 Q HA 0.107 4.460 4.340 0.022 0.000 0.202 183 Q C 2.707 178.612 176.000 -0.157 0.000 0.970 183 Q CA 1.315 57.001 55.803 -0.196 0.000 0.855 183 Q CB -0.693 27.879 28.738 -0.276 0.000 0.911 183 Q HN 0.597 nan 8.270 nan 0.000 0.438 184 A N 0.912 123.562 122.820 -0.284 0.000 1.902 184 A HA -0.173 4.160 4.320 0.022 0.000 0.217 184 A C 2.131 179.299 177.584 -0.693 0.000 1.181 184 A CA 1.629 53.369 52.037 -0.496 0.000 0.623 184 A CB -0.554 18.021 19.000 -0.709 0.000 0.818 184 A HN 0.387 nan 8.150 nan 0.000 0.443 185 M N -2.093 117.093 119.600 -0.690 0.000 2.117 185 M HA -0.149 4.344 4.480 0.022 0.000 0.262 185 M C 2.116 178.451 176.300 0.057 0.000 1.065 185 M CA 2.074 57.166 55.300 -0.345 0.000 1.114 185 M CB -0.286 32.278 32.600 -0.059 0.000 1.361 185 M HN 0.550 nan 8.290 nan 0.000 0.408 186 Y N 0.889 121.230 120.300 0.068 0.000 2.145 186 Y HA -0.302 4.261 4.550 0.021 0.000 0.286 186 Y C 2.068 177.841 175.900 -0.211 0.000 1.145 186 Y CA 2.469 60.453 58.100 -0.193 0.000 1.148 186 Y CB -0.544 37.727 38.460 -0.315 0.000 0.981 186 Y HN 0.450 nan 8.280 nan 0.000 0.507 187 N N -0.200 118.408 118.700 -0.155 0.000 2.270 187 N HA -0.200 4.553 4.740 0.022 0.000 0.181 187 N C 2.019 177.367 175.510 -0.272 0.000 1.016 187 N CA 1.330 54.249 53.050 -0.219 0.000 0.870 187 N CB -0.336 38.086 38.487 -0.108 0.000 0.979 187 N HN 0.553 nan 8.380 nan 0.000 0.431 188 M N -0.275 119.149 119.600 -0.293 0.000 2.086 188 M HA -0.141 4.352 4.480 0.022 0.000 0.261 188 M C 1.425 177.316 176.300 -0.682 0.000 1.067 188 M CA 1.441 56.456 55.300 -0.475 0.000 1.116 188 M CB -0.077 32.259 32.600 -0.441 0.000 1.348 188 M HN 0.049 nan 8.290 nan 0.000 0.407 189 V N 0.370 119.988 119.914 -0.493 0.000 2.407 189 V HA -0.266 3.867 4.120 0.022 0.000 0.248 189 V C 2.442 178.371 176.094 -0.275 0.000 1.055 189 V CA 2.090 64.177 62.300 -0.354 0.000 1.049 189 V CB -0.996 30.783 31.823 -0.074 0.000 0.662 189 V HN 0.529 nan 8.190 nan 0.000 0.455 190 R N 0.116 120.379 120.500 -0.394 0.000 2.081 190 R HA -0.235 4.117 4.340 0.022 0.000 0.235 190 R C 2.194 178.394 176.300 -0.166 0.000 1.131 190 R CA 2.210 58.111 56.100 -0.332 0.000 0.960 190 R CB -0.426 29.595 30.300 -0.466 0.000 0.856 190 R HN 0.656 nan 8.270 nan 0.000 0.436 191 D N -0.498 119.809 120.400 -0.153 0.000 2.104 191 D HA -0.200 4.453 4.640 0.022 0.000 0.194 191 D C 1.626 177.993 176.300 0.113 0.000 0.994 191 D CA 1.345 55.325 54.000 -0.032 0.000 0.830 191 D CB -0.084 40.693 40.800 -0.038 0.000 0.959 191 D HN 0.109 nan 8.370 nan 0.000 0.452 192 F N 0.977 120.848 119.950 -0.131 0.000 2.095 192 F HA -0.069 4.470 4.527 0.021 0.000 0.298 192 F C 2.350 178.085 175.800 -0.110 0.000 1.104 192 F CA 0.922 58.840 58.000 -0.136 0.000 1.232 192 F CB -0.754 38.122 39.000 -0.206 0.000 0.987 192 F HN 0.010 nan 8.300 nan 0.000 0.475 193 K N 0.264 120.716 120.400 0.086 0.000 2.097 193 K HA -0.170 4.163 4.320 0.022 0.000 0.206 193 K C 2.329 178.934 176.600 0.008 0.000 1.049 193 K CA 1.473 57.773 56.287 0.023 0.000 0.933 193 K CB -1.056 31.438 32.500 -0.009 0.000 0.717 193 K HN 0.434 nan 8.250 nan 0.000 0.442 194 Q N 1.276 121.078 119.800 0.003 0.000 2.124 194 Q HA -0.112 4.241 4.340 0.022 0.000 0.202 194 Q C 1.922 177.925 176.000 0.005 0.000 0.977 194 Q CA 1.609 57.411 55.803 -0.002 0.000 0.850 194 Q CB -0.567 28.166 28.738 -0.009 0.000 0.901 194 Q HN 0.393 nan 8.270 nan 0.000 0.429 195 R N -1.516 118.994 120.500 0.016 0.000 2.334 195 R HA 0.320 4.673 4.340 0.022 0.000 0.216 195 R C 1.095 177.384 176.300 -0.019 0.000 0.905 195 R CA 0.390 56.492 56.100 0.003 0.000 1.064 195 R CB 0.534 30.841 30.300 0.011 0.000 1.046 195 R HN 0.647 nan 8.270 nan 0.000 0.508 196 G N 1.303 110.092 108.800 -0.019 0.000 2.147 196 G HA2 -0.244 3.729 3.960 0.022 0.000 0.244 196 G HA3 -0.244 3.729 3.960 0.022 0.000 0.244 196 G C 0.167 175.025 174.900 -0.069 0.000 1.005 196 G CA 0.001 45.082 45.100 -0.031 0.000 0.713 196 G HN 0.130 nan 8.290 nan 0.000 0.515 197 V N 1.916 121.751 119.914 -0.130 0.000 2.572 197 V HA 0.323 4.456 4.120 0.022 0.000 0.291 197 V C -0.950 175.032 176.094 -0.187 0.000 1.039 197 V CA -0.514 61.625 62.300 -0.267 0.000 1.055 197 V CB 1.234 32.642 31.823 -0.693 0.000 0.969 197 V HN 0.264 nan 8.190 nan 0.000 0.482 198 P HA 0.259 nan 4.420 nan 0.000 0.231 198 P C -0.403 176.917 177.300 0.033 0.000 1.811 198 P CA 0.182 63.278 63.100 -0.007 0.000 1.051 198 P CB 0.171 31.902 31.700 0.051 0.000 1.951 199 I N 1.474 121.992 120.570 -0.088 0.000 2.359 199 I HA 0.242 4.425 4.170 0.022 0.000 0.294 199 I C 0.269 176.424 176.117 0.063 0.000 0.987 199 I CA -0.445 60.806 61.300 -0.081 0.000 1.225 199 I CB 1.575 39.415 38.000 -0.267 0.000 1.366 199 I HN -0.049 nan 8.210 nan 0.000 0.466 200 D N 5.716 126.202 120.400 0.142 0.000 2.454 200 D HA 0.159 4.812 4.640 0.022 0.000 0.214 200 D C -0.320 176.066 176.300 0.144 0.000 1.088 200 D CA 0.355 54.436 54.000 0.135 0.000 0.855 200 D CB 0.727 41.616 40.800 0.148 0.000 1.025 200 D HN 0.392 nan 8.370 nan 0.000 0.502 201 C N 0.555 119.956 119.300 0.169 0.000 3.239 201 C HA 0.536 5.009 4.460 0.022 0.000 0.329 201 C C -1.580 173.503 174.990 0.156 0.000 1.252 201 C CA -0.443 58.673 59.018 0.163 0.000 1.323 201 C CB 1.223 29.061 27.740 0.163 0.000 1.663 201 C HN -0.086 nan 8.230 nan 0.000 0.487 202 V N 3.485 123.462 119.914 0.105 0.000 2.540 202 V HA 0.759 4.892 4.120 0.022 0.000 0.302 202 V C 0.702 176.703 176.094 -0.155 0.000 1.035 202 V CA 0.055 62.320 62.300 -0.058 0.000 0.873 202 V CB 1.725 33.416 31.823 -0.219 0.000 0.992 202 V HN 1.153 nan 8.190 nan 0.000 0.428 203 G N 3.277 111.930 108.800 -0.246 0.000 2.335 203 G HA2 0.631 4.604 3.960 0.022 0.000 0.316 203 G HA3 0.631 4.604 3.960 0.022 0.000 0.316 203 G C -1.102 173.542 174.900 -0.426 0.000 1.129 203 G CA -0.263 44.720 45.100 -0.195 0.000 0.899 203 G HN 0.444 nan 8.290 nan 0.000 0.448 204 F N 1.439 121.365 119.950 -0.040 0.000 2.332 204 F HA 0.285 4.824 4.527 0.020 0.000 0.368 204 F C 1.666 177.378 175.800 -0.146 0.000 1.110 204 F CA -0.561 57.417 58.000 -0.038 0.000 1.087 204 F CB 1.979 41.078 39.000 0.166 0.000 1.235 204 F HN 0.527 nan 8.300 nan 0.000 0.470 205 Q N 1.225 120.945 119.800 -0.134 0.000 2.135 205 Q HA -0.158 4.195 4.340 0.022 0.000 0.204 205 Q C 0.709 176.378 176.000 -0.552 0.000 0.981 205 Q CA 1.504 57.088 55.803 -0.364 0.000 0.856 205 Q CB -0.095 28.447 28.738 -0.326 0.000 0.902 205 Q HN 0.786 nan 8.270 nan 0.000 0.425 206 S N 0.228 115.598 115.700 -0.551 0.000 3.858 206 S HA -0.110 4.372 4.470 0.022 0.000 0.356 206 S C -0.756 173.251 174.600 -0.987 0.000 1.013 206 S CA 0.060 57.665 58.200 -0.993 0.000 1.083 206 S CB -1.622 61.249 63.200 -0.548 0.000 0.883 206 S HN 0.432 nan 8.310 nan 0.000 0.475 207 H N 0.684 119.459 119.070 -0.491 0.000 2.982 207 H HA 0.283 4.851 4.556 0.021 0.000 0.261 207 H C 0.127 175.320 175.328 -0.226 0.000 1.603 207 H CA -0.077 55.844 56.048 -0.212 0.000 1.398 207 H CB -0.461 29.303 29.762 0.005 0.000 1.693 207 H HN 0.290 nan 8.280 nan 0.000 0.535 208 F N 3.016 123.004 119.950 0.064 0.000 2.410 208 F HA 0.141 4.680 4.527 0.019 0.000 0.348 208 F C 0.932 176.754 175.800 0.037 0.000 1.106 208 F CA -0.462 57.544 58.000 0.009 0.000 1.163 208 F CB 0.771 39.741 39.000 -0.049 0.000 1.129 208 F HN 0.533 nan 8.300 nan 0.000 0.516 209 N N -1.450 117.390 118.700 0.233 0.000 3.308 209 N HA 0.167 4.920 4.740 0.022 0.000 0.276 209 N C 0.095 175.684 175.510 0.132 0.000 1.533 209 N CA -0.450 52.687 53.050 0.145 0.000 0.878 209 N CB 0.625 39.172 38.487 0.100 0.000 1.566 209 N HN 0.193 nan 8.380 nan 0.000 0.546 210 S N -1.687 114.073 115.700 0.100 0.000 2.399 210 S HA 0.002 4.485 4.470 0.022 0.000 0.231 210 S C 1.546 176.221 174.600 0.125 0.000 1.022 210 S CA 1.740 59.998 58.200 0.096 0.000 0.983 210 S CB -1.199 62.044 63.200 0.072 0.000 0.803 210 S HN 0.723 nan 8.310 nan 0.000 0.480 211 G N -0.608 108.276 108.800 0.140 0.000 2.511 211 G HA2 0.100 4.073 3.960 0.022 0.000 0.217 211 G HA3 0.100 4.073 3.960 0.022 0.000 0.217 211 G C 0.520 175.601 174.900 0.302 0.000 1.133 211 G CA 0.427 45.641 45.100 0.190 0.000 0.792 211 G HN 0.516 nan 8.290 nan 0.000 0.539 212 S N 1.873 117.720 115.700 0.245 0.000 2.128 212 S HA 0.357 4.840 4.470 0.022 0.000 0.157 212 S C -2.772 171.911 174.600 0.138 0.000 1.650 212 S CA -0.807 57.506 58.200 0.187 0.000 1.269 212 S CB 2.041 65.346 63.200 0.175 0.000 1.227 212 S HN 0.174 nan 8.310 nan 0.000 0.405 213 P HA 0.123 nan 4.420 nan 0.000 0.278 213 P C -0.359 176.916 177.300 -0.042 0.000 1.238 213 P CA -0.420 62.728 63.100 0.081 0.000 0.794 213 P CB 0.530 32.265 31.700 0.059 0.000 0.955 214 Y N 3.038 123.116 120.300 -0.371 0.000 2.805 214 Y HA 0.040 4.603 4.550 0.022 0.000 0.337 214 Y C 0.239 175.915 175.900 -0.373 0.000 1.252 214 Y CA 0.831 58.445 58.100 -0.810 0.000 1.515 214 Y CB 0.129 37.945 38.460 -1.072 0.000 1.305 214 Y HN 0.364 nan 8.280 nan 0.000 0.600 215 N N 2.189 120.146 118.700 -1.239 0.000 2.225 215 N HA 0.089 4.842 4.740 0.022 0.000 0.298 215 N C 0.310 175.169 175.510 -1.084 0.000 1.076 215 N CA 0.183 52.739 53.050 -0.822 0.000 0.792 215 N CB 2.042 40.289 38.487 -0.399 0.000 1.498 215 N HN 0.762 nan 8.380 nan 0.000 0.474 216 S N 2.183 117.568 115.700 -0.524 0.000 2.440 216 S HA -0.225 4.258 4.470 0.022 0.000 0.238 216 S C 1.203 175.715 174.600 -0.147 0.000 1.010 216 S CA 1.437 59.504 58.200 -0.222 0.000 0.972 216 S CB -0.536 62.649 63.200 -0.024 0.000 0.774 216 S HN 0.771 nan 8.310 nan 0.000 0.501 217 N N 0.972 119.584 118.700 -0.148 0.000 2.609 217 N HA -0.067 4.685 4.740 0.022 0.000 0.190 217 N C 1.033 176.550 175.510 0.013 0.000 1.157 217 N CA 0.369 53.388 53.050 -0.051 0.000 0.918 217 N CB -1.040 37.466 38.487 0.032 0.000 0.978 217 N HN 0.390 nan 8.380 nan 0.000 0.448 218 F N 1.880 121.689 119.950 -0.236 0.000 2.161 218 F HA -0.030 4.510 4.527 0.022 0.000 0.300 218 F C 2.293 178.004 175.800 -0.150 0.000 1.089 218 F CA 0.898 58.798 58.000 -0.166 0.000 1.282 218 F CB -0.430 38.504 39.000 -0.110 0.000 1.010 218 F HN 0.122 nan 8.300 nan 0.000 0.485 219 R N -0.551 119.886 120.500 -0.104 0.000 2.081 219 R HA -0.146 4.207 4.340 0.022 0.000 0.235 219 R C 2.062 178.219 176.300 -0.238 0.000 1.131 219 R CA 2.028 57.998 56.100 -0.216 0.000 0.960 219 R CB -0.461 29.764 30.300 -0.125 0.000 0.856 219 R HN 0.263 nan 8.270 nan 0.000 0.436 220 T N -0.184 114.237 114.554 -0.222 0.000 2.708 220 T HA -0.118 4.245 4.350 0.022 0.000 0.266 220 T C 1.733 176.158 174.700 -0.458 0.000 1.037 220 T CA 1.873 63.752 62.100 -0.369 0.000 1.146 220 T CB -0.392 68.220 68.868 -0.426 0.000 0.865 220 T HN 0.355 nan 8.240 nan 0.000 0.435 221 T N 2.647 117.073 114.554 -0.213 0.000 2.652 221 T HA -0.017 4.346 4.350 0.022 0.000 0.267 221 T C 2.013 176.736 174.700 0.039 0.000 1.039 221 T CA 1.039 63.185 62.100 0.076 0.000 1.153 221 T CB -0.579 68.496 68.868 0.344 0.000 0.863 221 T HN 0.242 nan 8.240 nan 0.000 0.428 222 L N 0.633 121.693 121.223 -0.271 0.000 2.012 222 L HA -0.187 4.165 4.340 0.022 0.000 0.210 222 L C 2.933 179.752 176.870 -0.086 0.000 1.073 222 L CA 1.521 56.184 54.840 -0.296 0.000 0.748 222 L CB -0.645 41.093 42.059 -0.535 0.000 0.891 222 L HN 0.328 nan 8.230 nan 0.000 0.431 223 Q N -0.259 119.446 119.800 -0.158 0.000 2.096 223 Q HA -0.196 4.157 4.340 0.022 0.000 0.204 223 Q C 2.051 177.999 176.000 -0.087 0.000 0.982 223 Q CA 1.636 57.364 55.803 -0.126 0.000 0.850 223 Q CB -0.146 28.482 28.738 -0.183 0.000 0.901 223 Q HN 0.483 nan 8.270 nan 0.000 0.422 224 N N -0.105 118.491 118.700 -0.173 0.000 2.216 224 N HA -0.091 4.662 4.740 0.022 0.000 0.183 224 N C 1.423 176.992 175.510 0.097 0.000 1.017 224 N CA 1.024 53.966 53.050 -0.181 0.000 0.861 224 N CB -0.259 37.811 38.487 -0.695 0.000 0.986 224 N HN 0.162 nan 8.380 nan 0.000 0.428 225 F N 1.460 121.530 119.950 0.200 0.000 2.146 225 F HA -0.038 4.503 4.527 0.023 0.000 0.298 225 F C 2.389 178.283 175.800 0.157 0.000 1.096 225 F CA 1.016 59.187 58.000 0.285 0.000 1.275 225 F CB -0.571 38.670 39.000 0.401 0.000 1.008 225 F HN 0.004 nan 8.300 nan 0.000 0.480 226 A N 0.057 123.036 122.820 0.265 0.000 1.940 226 A HA -0.164 4.169 4.320 0.022 0.000 0.219 226 A C 2.329 179.970 177.584 0.096 0.000 1.176 226 A CA 1.796 53.921 52.037 0.148 0.000 0.631 226 A CB -1.314 17.731 19.000 0.076 0.000 0.814 226 A HN 0.317 nan 8.150 nan 0.000 0.446 227 A N -0.608 122.254 122.820 0.071 0.000 2.121 227 A HA 0.117 4.449 4.320 0.022 0.000 0.218 227 A C 1.896 179.504 177.584 0.041 0.000 1.154 227 A CA 1.073 53.134 52.037 0.040 0.000 0.679 227 A CB -0.515 18.495 19.000 0.017 0.000 0.795 227 A HN 0.493 nan 8.150 nan 0.000 0.458 228 L N -1.315 119.938 121.223 0.051 0.000 2.552 228 L HA 0.122 4.475 4.340 0.022 0.000 0.227 228 L C 1.512 178.399 176.870 0.027 0.000 1.146 228 L CA 0.621 55.464 54.840 0.006 0.000 0.858 228 L CB -0.309 41.718 42.059 -0.053 0.000 0.969 228 L HN 0.575 nan 8.230 nan 0.000 0.451 229 G N 0.866 109.699 108.800 0.055 0.000 2.207 229 G HA2 -0.169 3.804 3.960 0.022 0.000 0.216 229 G HA3 -0.169 3.804 3.960 0.022 0.000 0.216 229 G C -0.105 174.840 174.900 0.075 0.000 1.053 229 G CA -0.004 45.128 45.100 0.054 0.000 0.764 229 G HN 0.216 nan 8.290 nan 0.000 0.495 230 V N -3.210 116.769 119.914 0.109 0.000 2.914 230 V HA 0.867 5.000 4.120 0.022 0.000 0.314 230 V C -0.076 176.101 176.094 0.138 0.000 1.084 230 V CA -1.558 60.821 62.300 0.131 0.000 0.963 230 V CB 2.095 34.019 31.823 0.168 0.000 1.025 230 V HN 0.050 nan 8.190 nan 0.000 0.432 231 D N 1.653 122.131 120.400 0.129 0.000 2.358 231 D HA 0.540 5.193 4.640 0.022 0.000 0.244 231 D C 0.089 176.486 176.300 0.161 0.000 1.163 231 D CA 0.203 54.279 54.000 0.126 0.000 0.945 231 D CB 1.911 42.780 40.800 0.114 0.000 1.152 231 D HN 0.982 nan 8.370 nan 0.000 0.451 232 V N -2.813 117.192 119.914 0.151 0.000 2.914 232 V HA 0.947 5.080 4.120 0.022 0.000 0.314 232 V C -0.836 175.351 176.094 0.156 0.000 1.084 232 V CA -0.967 61.461 62.300 0.214 0.000 0.963 232 V CB 1.575 33.545 31.823 0.245 0.000 1.025 232 V HN 0.687 nan 8.190 nan 0.000 0.432 233 A N 3.473 126.425 122.820 0.221 0.000 2.549 233 A HA 0.874 5.206 4.320 0.022 0.000 0.297 233 A C -1.069 176.644 177.584 0.216 0.000 1.061 233 A CA -0.690 51.439 52.037 0.153 0.000 0.690 233 A CB 1.588 20.693 19.000 0.175 0.000 1.287 233 A HN 0.969 nan 8.150 nan 0.000 0.402 234 I N 2.292 122.940 120.570 0.130 0.000 2.304 234 I HA 0.269 4.452 4.170 0.022 0.000 0.291 234 I C 1.425 177.580 176.117 0.063 0.000 1.018 234 I CA 0.113 61.505 61.300 0.154 0.000 1.260 234 I CB 1.714 39.804 38.000 0.151 0.000 1.390 234 I HN 0.881 nan 8.210 nan 0.000 0.475 235 T N 0.609 115.162 114.554 -0.001 0.000 2.990 235 T HA 0.225 4.587 4.350 0.022 0.000 0.249 235 T C 0.756 175.380 174.700 -0.126 0.000 1.039 235 T CA 0.138 62.203 62.100 -0.059 0.000 1.036 235 T CB 0.142 68.936 68.868 -0.124 0.000 0.994 235 T HN 0.580 nan 8.240 nan 0.000 0.489 236 E N 0.950 121.000 120.200 -0.250 0.000 3.918 236 E HA 0.296 4.659 4.350 0.022 0.000 0.183 236 E C -1.045 175.400 176.600 -0.258 0.000 1.021 236 E CA -0.474 55.727 56.400 -0.331 0.000 1.431 236 E CB 0.719 29.809 29.700 -1.016 0.000 1.140 236 E HN 0.217 nan 8.360 nan 0.000 0.435 237 L N 2.993 124.182 121.223 -0.055 0.000 2.540 237 L HA 0.103 4.456 4.340 0.022 0.000 0.276 237 L C -0.569 176.428 176.870 0.212 0.000 1.212 237 L CA 0.778 55.624 54.840 0.010 0.000 0.893 237 L CB 0.105 42.246 42.059 0.138 0.000 1.138 237 L HN 0.159 nan 8.230 nan 0.000 0.491 238 D N 4.216 124.731 120.400 0.192 0.000 2.654 238 D HA 0.546 5.199 4.640 0.022 0.000 0.231 238 D C -1.030 175.388 176.300 0.196 0.000 1.239 238 D CA -0.389 53.813 54.000 0.335 0.000 0.790 238 D CB 0.730 41.829 40.800 0.499 0.000 1.480 238 D HN 0.402 nan 8.370 nan 0.000 0.442 239 I N 0.508 121.178 120.570 0.167 0.000 2.534 239 I HA 0.218 4.401 4.170 0.022 0.000 0.286 239 I C -0.297 175.904 176.117 0.140 0.000 1.094 239 I CA -0.964 60.386 61.300 0.084 0.000 1.055 239 I CB 2.132 40.013 38.000 -0.199 0.000 1.225 239 I HN 0.407 nan 8.210 nan 0.000 0.435 240 Q N 4.572 124.448 119.800 0.125 0.000 2.308 240 Q HA 0.097 4.450 4.340 0.022 0.000 0.313 240 Q C 1.267 177.326 176.000 0.098 0.000 1.075 240 Q CA 1.690 57.553 55.803 0.100 0.000 0.995 240 Q CB 0.424 29.209 28.738 0.077 0.000 1.107 240 Q HN 1.009 nan 8.270 nan 0.000 0.380 241 G N 3.112 111.973 108.800 0.102 0.000 2.212 241 G HA2 -0.356 3.617 3.960 0.022 0.000 0.266 241 G HA3 -0.356 3.617 3.960 0.022 0.000 0.266 241 G C 0.543 175.523 174.900 0.134 0.000 0.978 241 G CA 0.310 45.469 45.100 0.099 0.000 0.632 241 G HN 1.933 nan 8.290 nan 0.000 0.537 242 A N -0.680 122.262 122.820 0.203 0.000 2.560 242 A HA 0.033 4.366 4.320 0.022 0.000 0.299 242 A C -0.608 177.134 177.584 0.262 0.000 1.484 242 A CA 1.363 53.603 52.037 0.337 0.000 0.749 242 A CB -1.465 17.716 19.000 0.302 0.000 1.072 242 A HN 1.260 nan 8.150 nan 0.000 0.426 243 P HA 0.334 nan 4.420 nan 0.000 0.267 243 P C 1.117 178.510 177.300 0.155 0.000 1.205 243 P CA 0.631 63.800 63.100 0.115 0.000 0.765 243 P CB 1.022 32.753 31.700 0.052 0.000 0.828 244 A N 3.950 126.831 122.820 0.101 0.000 1.940 244 A HA -0.201 4.132 4.320 0.022 0.000 0.219 244 A C 2.283 179.899 177.584 0.053 0.000 1.176 244 A CA 2.287 54.373 52.037 0.080 0.000 0.631 244 A CB -1.554 17.462 19.000 0.027 0.000 0.814 244 A HN 0.652 nan 8.150 nan 0.000 0.446 245 S N -0.552 115.157 115.700 0.015 0.000 2.356 245 S HA -0.178 4.305 4.470 0.022 0.000 0.223 245 S C 1.865 176.411 174.600 -0.090 0.000 1.032 245 S CA 2.030 60.215 58.200 -0.026 0.000 1.005 245 S CB -1.360 61.827 63.200 -0.023 0.000 0.867 245 S HN 0.516 nan 8.310 nan 0.000 0.449 246 T N 0.612 115.089 114.554 -0.129 0.000 2.777 246 T HA 0.011 4.374 4.350 0.022 0.000 0.266 246 T C 1.519 176.012 174.700 -0.345 0.000 1.040 246 T CA 1.370 63.261 62.100 -0.349 0.000 1.141 246 T CB -0.590 68.070 68.868 -0.347 0.000 0.868 246 T HN 0.416 nan 8.240 nan 0.000 0.444 247 Y N 1.695 121.907 120.300 -0.146 0.000 2.181 247 Y HA -0.025 4.536 4.550 0.018 0.000 0.288 247 Y C 2.737 178.586 175.900 -0.085 0.000 1.146 247 Y CA 0.723 58.781 58.100 -0.071 0.000 1.164 247 Y CB -0.763 37.690 38.460 -0.012 0.000 0.982 247 Y HN 0.211 nan 8.280 nan 0.000 0.515 248 A N 0.117 122.970 122.820 0.054 0.000 1.902 248 A HA -0.206 4.127 4.320 0.022 0.000 0.217 248 A C 2.089 179.641 177.584 -0.052 0.000 1.181 248 A CA 1.858 53.894 52.037 -0.002 0.000 0.623 248 A CB -0.657 18.331 19.000 -0.021 0.000 0.818 248 A HN 0.439 nan 8.150 nan 0.000 0.443 249 N N 0.238 118.846 118.700 -0.154 0.000 2.120 249 N HA -0.123 4.630 4.740 0.022 0.000 0.188 249 N C 1.686 177.103 175.510 -0.155 0.000 1.024 249 N CA 1.612 54.546 53.050 -0.194 0.000 0.852 249 N CB -0.674 37.568 38.487 -0.407 0.000 1.003 249 N HN 0.254 nan 8.380 nan 0.000 0.424 250 V N 1.040 120.809 119.914 -0.242 0.000 2.343 250 V HA -0.211 3.922 4.120 0.022 0.000 0.247 250 V C 2.172 178.324 176.094 0.097 0.000 1.051 250 V CA 1.856 64.172 62.300 0.026 0.000 1.036 250 V CB -1.000 30.859 31.823 0.061 0.000 0.654 250 V HN 0.358 nan 8.190 nan 0.000 0.451 251 T N 0.130 114.738 114.554 0.090 0.000 2.708 251 T HA -0.218 4.145 4.350 0.022 0.000 0.266 251 T C 1.697 176.419 174.700 0.038 0.000 1.037 251 T CA 2.099 64.262 62.100 0.105 0.000 1.146 251 T CB -0.519 68.419 68.868 0.117 0.000 0.865 251 T HN 0.588 nan 8.240 nan 0.000 0.435 252 N N 0.699 119.406 118.700 0.012 0.000 2.223 252 N HA -0.103 4.650 4.740 0.022 0.000 0.185 252 N C 1.467 176.964 175.510 -0.021 0.000 1.016 252 N CA 0.914 53.960 53.050 -0.007 0.000 0.863 252 N CB -0.048 38.434 38.487 -0.010 0.000 0.983 252 N HN 0.285 nan 8.380 nan 0.000 0.429 253 D N 0.333 120.725 120.400 -0.014 0.000 2.117 253 D HA -0.149 4.504 4.640 0.022 0.000 0.197 253 D C 2.107 178.320 176.300 -0.146 0.000 0.987 253 D CA 0.658 54.611 54.000 -0.077 0.000 0.829 253 D CB -0.681 40.079 40.800 -0.067 0.000 0.961 253 D HN 0.300 nan 8.370 nan 0.000 0.460 254 C N 0.664 119.893 119.300 -0.118 0.000 2.429 254 C HA -0.066 4.407 4.460 0.022 0.000 0.277 254 C C 2.778 177.714 174.990 -0.090 0.000 1.262 254 C CA 0.362 59.303 59.018 -0.127 0.000 1.733 254 C CB -1.278 26.413 27.740 -0.082 0.000 2.010 254 C HN 0.282 nan 8.230 nan 0.000 0.483 255 L N 1.197 122.387 121.223 -0.055 0.000 2.265 255 L HA -0.055 4.298 4.340 0.022 0.000 0.215 255 L C 2.828 179.668 176.870 -0.050 0.000 1.117 255 L CA 1.393 56.208 54.840 -0.043 0.000 0.782 255 L CB -0.543 41.501 42.059 -0.025 0.000 0.914 255 L HN 0.494 nan 8.230 nan 0.000 0.441 256 A N -0.949 121.833 122.820 -0.063 0.000 2.208 256 A HA 0.181 4.514 4.320 0.022 0.000 0.209 256 A C 0.795 178.334 177.584 -0.075 0.000 1.161 256 A CA 0.236 52.234 52.037 -0.064 0.000 0.782 256 A CB 0.069 19.028 19.000 -0.068 0.000 0.816 256 A HN 0.121 nan 8.150 nan 0.000 0.477 257 V N 1.190 121.052 119.914 -0.087 0.000 2.378 257 V HA 0.170 4.303 4.120 0.022 0.000 0.288 257 V C 1.436 177.494 176.094 -0.060 0.000 1.016 257 V CA 0.198 62.446 62.300 -0.087 0.000 0.840 257 V CB 1.211 32.957 31.823 -0.128 0.000 0.994 257 V HN 0.573 nan 8.190 nan 0.000 0.431 258 S N 4.811 120.487 115.700 -0.040 0.000 2.383 258 S HA -0.160 4.323 4.470 0.022 0.000 0.229 258 S C 1.449 176.041 174.600 -0.014 0.000 1.030 258 S CA 1.029 59.215 58.200 -0.024 0.000 1.002 258 S CB -0.245 62.946 63.200 -0.015 0.000 0.829 258 S HN 0.736 nan 8.310 nan 0.000 0.467 259 R N -0.081 120.415 120.500 -0.007 0.000 2.356 259 R HA 0.265 4.618 4.340 0.022 0.000 0.234 259 R C -0.015 176.291 176.300 0.010 0.000 0.929 259 R CA -0.109 56.001 56.100 0.016 0.000 1.084 259 R CB -0.426 29.898 30.300 0.039 0.000 1.105 259 R HN 0.416 nan 8.270 nan 0.000 0.515 260 C N 1.608 120.890 119.300 -0.031 0.000 2.442 260 C HA 0.215 4.688 4.460 0.022 0.000 0.362 260 C C 1.843 176.785 174.990 -0.080 0.000 1.242 260 C CA -0.608 58.375 59.018 -0.058 0.000 1.741 260 C CB -0.888 26.786 27.740 -0.111 0.000 2.378 260 C HN 0.547 nan 8.230 nan 0.000 0.549 261 L N 5.350 126.531 121.223 -0.070 0.000 2.217 261 L HA 0.266 4.619 4.340 0.022 0.000 0.211 261 L C 1.506 178.098 176.870 -0.463 0.000 1.107 261 L CA 1.055 55.837 54.840 -0.097 0.000 0.783 261 L CB -0.690 41.430 42.059 0.101 0.000 0.919 261 L HN 0.950 nan 8.230 nan 0.000 0.442 262 G N -0.453 107.965 108.800 -0.637 0.000 2.324 262 G HA2 0.332 4.305 3.960 0.022 0.000 0.293 262 G HA3 0.332 4.305 3.960 0.022 0.000 0.293 262 G C -1.793 172.712 174.900 -0.658 0.000 1.297 262 G CA -0.798 43.654 45.100 -1.080 0.000 0.853 262 G HN -0.103 nan 8.290 nan 0.000 0.535 263 I N 0.500 120.732 120.570 -0.564 0.000 2.498 263 I HA 0.505 4.688 4.170 0.022 0.000 0.290 263 I C -0.318 175.563 176.117 -0.393 0.000 1.032 263 I CA -0.645 60.423 61.300 -0.387 0.000 1.073 263 I CB 2.668 40.391 38.000 -0.462 0.000 1.251 263 I HN 0.393 nan 8.210 nan 0.000 0.426 264 T N 5.473 119.952 114.554 -0.126 0.000 2.779 264 T HA 0.453 4.815 4.350 0.022 0.000 0.280 264 T C -0.204 174.486 174.700 -0.015 0.000 0.987 264 T CA -0.545 61.514 62.100 -0.068 0.000 0.966 264 T CB 1.558 70.466 68.868 0.067 0.000 0.933 264 T HN 0.377 nan 8.240 nan 0.000 0.442 265 V N 1.167 121.103 119.914 0.037 0.000 2.644 265 V HA 0.465 4.598 4.120 0.022 0.000 0.295 265 V C 0.193 176.422 176.094 0.224 0.000 1.053 265 V CA -1.104 61.332 62.300 0.227 0.000 0.987 265 V CB 1.250 33.315 31.823 0.403 0.000 1.006 265 V HN 1.010 nan 8.190 nan 0.000 0.472 266 W N 5.031 126.374 121.300 0.071 0.000 1.496 266 W HA 0.553 5.224 4.660 0.019 0.000 0.422 266 W C 0.540 177.118 176.519 0.098 0.000 0.638 266 W CA 0.597 57.962 57.345 0.033 0.000 2.105 266 W CB 0.020 29.520 29.460 0.066 0.000 1.639 266 W HN 1.261 nan 8.180 nan 0.000 0.304 267 G N -0.037 108.699 108.800 -0.106 0.000 2.355 267 G HA2 -0.096 3.877 3.960 0.022 0.000 0.619 267 G HA3 -0.096 3.877 3.960 0.022 0.000 0.619 267 G C -0.674 174.268 174.900 0.070 0.000 1.337 267 G CA -0.606 44.452 45.100 -0.069 0.000 0.993 267 G HN 0.040 nan 8.290 nan 0.000 0.599 268 V N 0.371 120.361 119.914 0.126 0.000 2.785 268 V HA 0.340 4.473 4.120 0.022 0.000 0.226 268 V C 1.594 177.904 176.094 0.359 0.000 1.127 268 V CA 1.304 63.736 62.300 0.221 0.000 1.193 268 V CB -0.538 31.273 31.823 -0.020 0.000 0.926 268 V HN 0.711 nan 8.190 nan 0.000 0.507 269 R N 0.994 121.657 120.500 0.271 0.000 2.528 269 R HA 0.195 4.547 4.340 0.022 0.000 0.271 269 R C 0.882 177.319 176.300 0.228 0.000 1.056 269 R CA -0.437 55.824 56.100 0.268 0.000 1.117 269 R CB 0.437 30.852 30.300 0.191 0.000 1.085 269 R HN 0.293 nan 8.270 nan 0.000 0.530 270 D N 0.583 121.106 120.400 0.204 0.000 2.149 270 D HA -0.185 4.468 4.640 0.022 0.000 0.194 270 D C 1.707 178.091 176.300 0.140 0.000 1.001 270 D CA 2.185 56.287 54.000 0.170 0.000 0.849 270 D CB -0.174 40.708 40.800 0.137 0.000 0.939 270 D HN 0.566 nan 8.370 nan 0.000 0.449 271 S N 0.078 115.847 115.700 0.116 0.000 2.474 271 S HA -0.107 4.376 4.470 0.022 0.000 0.235 271 S C 1.277 175.924 174.600 0.078 0.000 0.997 271 S CA 0.693 58.943 58.200 0.083 0.000 0.949 271 S CB 0.037 63.273 63.200 0.060 0.000 0.766 271 S HN 0.108 nan 8.310 nan 0.000 0.517 272 D N 1.650 122.113 120.400 0.105 0.000 2.347 272 D HA 0.104 4.757 4.640 0.022 0.000 0.215 272 D C 0.725 177.098 176.300 0.122 0.000 0.976 272 D CA 0.354 54.406 54.000 0.086 0.000 0.884 272 D CB -0.019 40.866 40.800 0.142 0.000 0.915 272 D HN 0.439 nan 8.370 nan 0.000 0.526 273 S N 1.095 116.904 115.700 0.180 0.000 2.565 273 S HA 0.036 4.519 4.470 0.022 0.000 0.276 273 S C 1.417 176.214 174.600 0.328 0.000 1.326 273 S CA -0.883 57.494 58.200 0.294 0.000 1.045 273 S CB 0.587 63.960 63.200 0.288 0.000 0.918 273 S HN 0.312 nan 8.310 nan 0.000 0.505 274 W N 5.396 126.774 121.300 0.129 0.000 2.387 274 W HA -0.002 4.673 4.660 0.025 0.000 0.272 274 W C 0.453 177.021 176.519 0.082 0.000 1.224 274 W CA 0.524 57.937 57.345 0.114 0.000 1.210 274 W CB -0.793 28.772 29.460 0.176 0.000 1.125 274 W HN 0.657 nan 8.180 nan 0.000 0.572 275 R N 1.407 121.785 120.500 -0.204 0.000 2.834 275 R HA 0.093 4.446 4.340 0.022 0.000 0.362 275 R C 1.907 178.164 176.300 -0.072 0.000 1.147 275 R CA 0.531 56.429 56.100 -0.336 0.000 1.125 275 R CB 0.270 30.179 30.300 -0.652 0.000 1.361 275 R HN 0.096 nan 8.270 nan 0.000 0.598 276 S N 0.948 116.657 115.700 0.015 0.000 2.387 276 S HA -0.255 4.228 4.470 0.022 0.000 0.230 276 S C 1.809 176.428 174.600 0.031 0.000 1.035 276 S CA 1.585 59.817 58.200 0.054 0.000 1.014 276 S CB -0.034 63.203 63.200 0.062 0.000 0.836 276 S HN 0.517 nan 8.310 nan 0.000 0.466 277 E N 1.812 122.010 120.200 -0.003 0.000 2.265 277 E HA -0.215 4.147 4.350 0.022 0.000 0.196 277 E C 1.441 178.044 176.600 0.004 0.000 0.996 277 E CA 1.123 57.522 56.400 -0.002 0.000 0.832 277 E CB -0.655 29.033 29.700 -0.021 0.000 0.756 277 E HN 0.790 nan 8.360 nan 0.000 0.491 278 Q N 0.976 120.776 119.800 -0.001 0.000 2.320 278 Q HA 0.030 4.383 4.340 0.022 0.000 0.201 278 Q C -0.121 175.918 176.000 0.064 0.000 0.910 278 Q CA 0.605 56.420 55.803 0.019 0.000 0.946 278 Q CB -0.005 28.730 28.738 -0.006 0.000 1.062 278 Q HN 0.481 nan 8.270 nan 0.000 0.503 279 T N -0.552 114.046 114.554 0.074 0.000 3.290 279 T HA -0.125 4.238 4.350 0.022 0.000 0.422 279 T C -2.220 172.570 174.700 0.149 0.000 0.771 279 T CA 0.446 62.608 62.100 0.103 0.000 2.100 279 T CB -0.828 68.091 68.868 0.084 0.000 1.676 279 T HN 0.220 nan 8.240 nan 0.000 0.613 280 P HA 0.452 nan 4.420 nan 0.000 0.274 280 P C 0.483 178.011 177.300 0.381 0.000 1.352 280 P CA -0.354 62.903 63.100 0.262 0.000 0.947 280 P CB 0.524 32.367 31.700 0.238 0.000 1.437 281 L N -0.982 120.425 121.223 0.308 0.000 2.391 281 L HA 0.440 4.793 4.340 0.022 0.000 0.266 281 L C 1.712 178.653 176.870 0.119 0.000 1.035 281 L CA -1.083 53.936 54.840 0.300 0.000 0.877 281 L CB 0.887 43.134 42.059 0.313 0.000 1.504 281 L HN -0.306 nan 8.230 nan 0.000 0.503 282 L N -0.576 120.674 121.223 0.044 0.000 2.554 282 L HA 0.219 4.571 4.340 0.022 0.000 0.225 282 L C -0.534 176.079 176.870 -0.429 0.000 1.104 282 L CA 0.364 55.045 54.840 -0.265 0.000 0.866 282 L CB 0.172 42.013 42.059 -0.364 0.000 1.047 282 L HN 0.231 nan 8.230 nan 0.000 0.468 283 F N -0.606 119.402 119.950 0.098 0.000 2.532 283 F HA 0.360 4.895 4.527 0.015 0.000 0.321 283 F C 0.609 176.444 175.800 0.059 0.000 1.089 283 F CA -1.090 56.941 58.000 0.053 0.000 0.926 283 F CB 0.871 39.906 39.000 0.059 0.000 1.168 283 F HN -0.166 nan 8.300 nan 0.000 0.459 284 N N 1.320 120.139 118.700 0.198 0.000 2.326 284 N HA 0.015 4.768 4.740 0.022 0.000 0.239 284 N C 0.797 176.390 175.510 0.139 0.000 1.301 284 N CA 0.007 53.138 53.050 0.134 0.000 0.909 284 N CB 0.458 38.996 38.487 0.085 0.000 1.156 284 N HN 0.569 nan 8.380 nan 0.000 0.462 285 N N 0.885 119.645 118.700 0.100 0.000 2.205 285 N HA -0.167 4.586 4.740 0.022 0.000 0.186 285 N C 0.607 176.159 175.510 0.070 0.000 1.015 285 N CA 1.067 54.167 53.050 0.083 0.000 0.862 285 N CB -0.257 38.267 38.487 0.061 0.000 0.986 285 N HN 0.625 nan 8.380 nan 0.000 0.429 286 D N -1.271 119.166 120.400 0.063 0.000 2.340 286 D HA 0.127 4.780 4.640 0.022 0.000 0.220 286 D C 1.226 177.554 176.300 0.047 0.000 1.039 286 D CA 0.563 54.591 54.000 0.046 0.000 0.866 286 D CB -0.293 40.528 40.800 0.034 0.000 0.913 286 D HN 0.235 nan 8.370 nan 0.000 0.523 287 G N 0.207 109.051 108.800 0.075 0.000 2.199 287 G HA2 -0.299 3.674 3.960 0.022 0.000 0.254 287 G HA3 -0.299 3.674 3.960 0.022 0.000 0.254 287 G C 0.462 175.433 174.900 0.119 0.000 0.982 287 G CA 0.402 45.537 45.100 0.058 0.000 0.632 287 G HN 0.838 nan 8.290 nan 0.000 0.529 288 S N -0.063 115.700 115.700 0.104 0.000 2.593 288 S HA 0.564 5.047 4.470 0.022 0.000 0.269 288 S C 0.278 174.940 174.600 0.103 0.000 1.334 288 S CA 0.049 58.295 58.200 0.076 0.000 1.015 288 S CB 1.369 64.585 63.200 0.027 0.000 0.912 288 S HN 0.478 nan 8.310 nan 0.000 0.541 289 K N 1.584 121.957 120.400 -0.045 0.000 2.322 289 K HA 0.233 4.566 4.320 0.022 0.000 0.283 289 K C 0.121 176.631 176.600 -0.149 0.000 1.042 289 K CA -0.156 55.973 56.287 -0.263 0.000 0.958 289 K CB 0.584 32.797 32.500 -0.478 0.000 0.984 289 K HN 0.528 nan 8.250 nan 0.000 0.473 290 K N 0.881 121.182 120.400 -0.164 0.000 2.098 290 K HA 0.219 4.552 4.320 0.022 0.000 0.244 290 K C 1.141 177.706 176.600 -0.057 0.000 1.014 290 K CA -0.327 55.912 56.287 -0.080 0.000 0.917 290 K CB 0.944 33.403 32.500 -0.068 0.000 1.072 290 K HN 0.632 nan 8.250 nan 0.000 0.477 291 A N 1.121 123.923 122.820 -0.030 0.000 1.948 291 A HA -0.231 4.102 4.320 0.022 0.000 0.220 291 A C 2.136 179.694 177.584 -0.042 0.000 1.177 291 A CA 2.341 54.366 52.037 -0.020 0.000 0.636 291 A CB -0.952 18.046 19.000 -0.003 0.000 0.815 291 A HN 0.788 nan 8.150 nan 0.000 0.449 292 A N -1.665 121.111 122.820 -0.072 0.000 1.972 292 A HA -0.080 4.253 4.320 0.022 0.000 0.219 292 A C 2.056 179.479 177.584 -0.268 0.000 1.169 292 A CA 1.565 53.512 52.037 -0.150 0.000 0.635 292 A CB -0.757 18.103 19.000 -0.233 0.000 0.810 292 A HN 0.758 nan 8.150 nan 0.000 0.446 293 Y N 1.263 121.333 120.300 -0.383 0.000 2.097 293 Y HA -0.243 4.320 4.550 0.021 0.000 0.282 293 Y C 2.609 178.333 175.900 -0.294 0.000 1.152 293 Y CA 2.535 60.374 58.100 -0.435 0.000 1.136 293 Y CB -0.723 37.406 38.460 -0.551 0.000 0.975 293 Y HN 0.297 nan 8.280 nan 0.000 0.498 294 T N 0.686 115.225 114.554 -0.025 0.000 2.788 294 T HA -0.169 4.194 4.350 0.022 0.000 0.268 294 T C 2.081 176.694 174.700 -0.146 0.000 1.044 294 T CA 1.315 63.387 62.100 -0.046 0.000 1.139 294 T CB -0.735 68.147 68.868 0.023 0.000 0.867 294 T HN 0.517 nan 8.240 nan 0.000 0.454 295 A N 0.952 123.694 122.820 -0.129 0.000 1.902 295 A HA -0.042 4.291 4.320 0.022 0.000 0.217 295 A C 2.569 180.067 177.584 -0.144 0.000 1.181 295 A CA 1.322 53.297 52.037 -0.103 0.000 0.623 295 A CB -0.952 18.019 19.000 -0.049 0.000 0.818 295 A HN 0.359 nan 8.150 nan 0.000 0.443 296 V N -0.333 119.442 119.914 -0.233 0.000 2.295 296 V HA -0.226 3.907 4.120 0.022 0.000 0.246 296 V C 2.483 178.371 176.094 -0.342 0.000 1.049 296 V CA 1.921 64.064 62.300 -0.260 0.000 1.024 296 V CB -0.840 30.767 31.823 -0.359 0.000 0.648 296 V HN 0.574 nan 8.190 nan 0.000 0.447 297 L N 0.513 121.435 121.223 -0.503 0.000 2.012 297 L HA -0.201 4.152 4.340 0.022 0.000 0.210 297 L C 2.099 178.835 176.870 -0.224 0.000 1.073 297 L CA 2.161 56.745 54.840 -0.427 0.000 0.748 297 L CB -0.895 40.868 42.059 -0.493 0.000 0.891 297 L HN 0.308 nan 8.230 nan 0.000 0.431 298 D N -0.251 120.045 120.400 -0.173 0.000 2.117 298 D HA -0.166 4.487 4.640 0.022 0.000 0.197 298 D C 2.205 178.453 176.300 -0.086 0.000 0.987 298 D CA 1.547 55.485 54.000 -0.103 0.000 0.829 298 D CB -0.283 40.471 40.800 -0.077 0.000 0.961 298 D HN 0.505 nan 8.370 nan 0.000 0.460 299 A N 0.601 123.368 122.820 -0.089 0.000 1.877 299 A HA -0.117 4.216 4.320 0.022 0.000 0.216 299 A C 2.385 179.936 177.584 -0.055 0.000 1.186 299 A CA 0.921 52.923 52.037 -0.058 0.000 0.620 299 A CB -0.825 18.150 19.000 -0.041 0.000 0.822 299 A HN 0.216 nan 8.150 nan 0.000 0.443 300 L N -0.184 120.992 121.223 -0.078 0.000 2.079 300 L HA -0.181 4.172 4.340 0.022 0.000 0.210 300 L C 1.628 178.466 176.870 -0.054 0.000 1.081 300 L CA 1.075 55.880 54.840 -0.060 0.000 0.752 300 L CB -0.547 41.455 42.059 -0.096 0.000 0.896 300 L HN 0.355 nan 8.230 nan 0.000 0.433 301 N N 0.018 118.677 118.700 -0.067 0.000 2.461 301 N HA 0.066 4.819 4.740 0.022 0.000 0.188 301 N C 0.979 176.466 175.510 -0.038 0.000 1.134 301 N CA 0.887 53.906 53.050 -0.051 0.000 0.878 301 N CB 0.363 38.816 38.487 -0.057 0.000 0.972 301 N HN 0.427 nan 8.380 nan 0.000 0.456 302 G N -0.734 108.044 108.800 -0.037 0.000 2.584 302 G HA2 0.094 4.067 3.960 0.022 0.000 0.229 302 G HA3 0.094 4.067 3.960 0.022 0.000 0.229 302 G C -0.070 174.813 174.900 -0.028 0.000 1.320 302 G CA -0.376 44.706 45.100 -0.029 0.000 0.891 302 G HN 0.659 nan 8.290 nan 0.000 0.573 303 G N 0.000 108.786 108.800 -0.024 0.000 5.446 303 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 303 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 303 G CA 0.000 nan 45.100 nan 0.000 0.502 303 G HN 0.000 nan 8.290 nan 0.000 0.925