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 2q9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFFDRLKAG LAKTRERLLK AIPWGGNLEE VLEELEMALL AADVGLSATE DATA SEQUENCE EILQEVRASG RKDLKEAVKE KLVGMLEPDE RRATLRKLGF NPQKPKPVEP DATA SEQUENCE KGRVVLVVGV NGVGKTTTIA KLGRYYQNLG KKVMFCAGDT FRAAGGTQLS DATA SEQUENCE EWGKRLSIPV IQGPEGTDPA ALAYDAVQAM KARGYDLLFV DTAGRLHTKH DATA SEQUENCE NLMEELKKVK RAIAKADPEE PKEVWLVLDA VTGQNGLEQA KKFHEAVGLT DATA SEQUENCE GVIVTKLDGT AKGGVLIPIV RTLKVPIKFV GVGEGPDDLQ PFDPEAFVEA DATA SEQUENCE LLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 G N 3.419 112.286 108.800 0.112 0.000 2.356 2 G HA2 -0.342 3.618 3.960 0.000 0.000 0.296 2 G HA3 -0.342 3.618 3.960 0.000 0.000 0.296 2 G C 0.361 175.325 174.900 0.106 0.000 1.022 2 G CA 0.929 46.081 45.100 0.088 0.000 0.961 2 G HN 0.834 nan 8.290 nan 0.000 0.510 3 F N 0.158 120.156 119.950 0.080 0.000 2.063 3 F HA -0.110 4.417 4.527 0.000 0.000 0.298 3 F C 1.961 177.854 175.800 0.155 0.000 1.109 3 F CA 2.316 60.376 58.000 0.099 0.000 1.212 3 F CB -0.537 38.515 39.000 0.088 0.000 0.973 3 F HN 0.236 nan 8.300 nan 0.000 0.480 4 F N 1.758 121.156 119.950 -0.920 0.000 2.186 4 F HA -0.085 4.442 4.527 0.000 0.000 0.299 4 F C 2.220 177.756 175.800 -0.439 0.000 1.090 4 F CA 1.815 59.245 58.000 -0.951 0.000 1.307 4 F CB -0.875 37.764 39.000 -0.602 0.000 1.019 4 F HN 0.053 nan 8.300 nan 0.000 0.489 5 D N -0.273 119.960 120.400 -0.278 0.000 2.183 5 D HA -0.098 4.542 4.640 0.000 0.000 0.203 5 D C 2.338 178.507 176.300 -0.218 0.000 0.969 5 D CA 0.757 54.595 54.000 -0.271 0.000 0.842 5 D CB -0.240 40.483 40.800 -0.128 0.000 0.957 5 D HN 0.337 nan 8.370 nan 0.000 0.484 6 R N 0.176 120.591 120.500 -0.143 0.000 2.120 6 R HA -0.090 4.250 4.340 0.000 0.000 0.234 6 R C 2.205 178.445 176.300 -0.099 0.000 1.123 6 R CA 0.492 56.546 56.100 -0.077 0.000 0.975 6 R CB -0.215 30.092 30.300 0.012 0.000 0.866 6 R HN 0.115 nan 8.270 nan 0.000 0.446 7 L N 1.396 122.517 121.223 -0.169 0.000 2.072 7 L HA -0.076 4.264 4.340 0.000 0.000 0.205 7 L C 1.726 178.461 176.870 -0.225 0.000 1.079 7 L CA 1.774 56.531 54.840 -0.139 0.000 0.752 7 L CB -0.215 41.760 42.059 -0.140 0.000 0.906 7 L HN -0.082 nan 8.230 nan 0.000 0.436 8 K N -0.469 119.696 120.400 -0.392 0.000 2.103 8 K HA -0.155 4.165 4.320 0.000 0.000 0.207 8 K C 2.041 178.508 176.600 -0.222 0.000 1.048 8 K CA 1.405 57.466 56.287 -0.376 0.000 0.930 8 K CB -0.340 31.858 32.500 -0.503 0.000 0.716 8 K HN 0.497 nan 8.250 nan 0.000 0.444 9 A N 0.904 123.618 122.820 -0.177 0.000 1.898 9 A HA -0.059 4.261 4.320 0.000 0.000 0.216 9 A C 2.397 179.934 177.584 -0.078 0.000 1.181 9 A CA 1.754 53.725 52.037 -0.110 0.000 0.620 9 A CB -1.018 17.932 19.000 -0.084 0.000 0.819 9 A HN 0.423 nan 8.150 nan 0.000 0.442 10 G N -0.621 108.140 108.800 -0.065 0.000 2.448 10 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 10 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 10 G C 1.262 176.145 174.900 -0.029 0.000 1.127 10 G CA 0.903 45.988 45.100 -0.025 0.000 0.766 10 G HN 0.436 nan 8.290 nan 0.000 0.552 11 L N 0.438 121.614 121.223 -0.077 0.000 2.667 11 L HA 0.312 4.652 4.340 0.000 0.000 0.232 11 L C 2.829 179.641 176.870 -0.097 0.000 1.138 11 L CA 0.147 54.927 54.840 -0.099 0.000 0.921 11 L CB 0.237 42.171 42.059 -0.208 0.000 1.180 11 L HN 0.242 nan 8.230 nan 0.000 0.487 12 A N 0.825 123.594 122.820 -0.085 0.000 1.883 12 A HA -0.229 4.091 4.320 0.000 0.000 0.217 12 A C 2.295 179.849 177.584 -0.050 0.000 1.186 12 A CA 1.648 53.642 52.037 -0.073 0.000 0.624 12 A CB -0.214 18.746 19.000 -0.067 0.000 0.822 12 A HN 0.307 nan 8.150 nan 0.000 0.444 13 K N -1.088 119.291 120.400 -0.036 0.000 2.103 13 K HA -0.110 4.210 4.320 0.000 0.000 0.207 13 K C 2.106 178.694 176.600 -0.021 0.000 1.048 13 K CA 1.771 58.044 56.287 -0.023 0.000 0.930 13 K CB -0.330 32.163 32.500 -0.012 0.000 0.716 13 K HN 0.509 nan 8.250 nan 0.000 0.444 14 T N 0.441 114.980 114.554 -0.025 0.000 2.770 14 T HA -0.108 4.242 4.350 0.000 0.000 0.263 14 T C 1.830 176.513 174.700 -0.029 0.000 1.039 14 T CA 0.960 63.049 62.100 -0.019 0.000 1.142 14 T CB -0.052 68.807 68.868 -0.015 0.000 0.868 14 T HN 0.257 nan 8.240 nan 0.000 0.435 15 R N 1.020 121.490 120.500 -0.050 0.000 2.090 15 R HA -0.049 4.291 4.340 0.000 0.000 0.228 15 R C 1.598 177.878 176.300 -0.033 0.000 1.110 15 R CA 1.124 57.195 56.100 -0.048 0.000 0.973 15 R CB -0.013 30.242 30.300 -0.074 0.000 0.869 15 R HN 0.232 nan 8.270 nan 0.000 0.440 16 E N 0.467 120.646 120.200 -0.035 0.000 2.511 16 E HA -0.069 4.281 4.350 0.000 0.000 0.196 16 E C 1.667 178.252 176.600 -0.024 0.000 1.066 16 E CA 0.302 56.685 56.400 -0.029 0.000 0.871 16 E CB 0.112 29.794 29.700 -0.031 0.000 0.863 16 E HN 0.383 nan 8.360 nan 0.000 0.520 17 R N -0.325 120.161 120.500 -0.022 0.000 2.066 17 R HA 0.140 4.480 4.340 0.000 0.000 0.224 17 R C 1.880 178.165 176.300 -0.026 0.000 1.122 17 R CA 0.840 56.928 56.100 -0.021 0.000 0.974 17 R CB 0.249 30.539 30.300 -0.017 0.000 0.871 17 R HN 0.131 nan 8.270 nan 0.000 0.435 18 L N -1.439 119.767 121.223 -0.028 0.000 2.885 18 L HA 0.115 4.455 4.340 0.000 0.000 0.263 18 L C 1.872 178.714 176.870 -0.047 0.000 1.033 18 L CA -0.018 54.797 54.840 -0.042 0.000 1.051 18 L CB 0.063 42.096 42.059 -0.044 0.000 1.860 18 L HN -0.012 nan 8.230 nan 0.000 0.544 19 L N 0.903 122.112 121.223 -0.024 0.000 1.989 19 L HA -0.237 4.103 4.340 0.000 0.000 0.211 19 L C 2.492 179.382 176.870 0.032 0.000 1.071 19 L CA 1.816 56.658 54.840 0.002 0.000 0.749 19 L CB -0.397 41.675 42.059 0.023 0.000 0.890 19 L HN 0.224 nan 8.230 nan 0.000 0.431 20 K N 0.046 120.463 120.400 0.027 0.000 2.283 20 K HA -0.102 4.218 4.320 0.000 0.000 0.202 20 K C 1.751 178.373 176.600 0.036 0.000 1.048 20 K CA 0.971 57.290 56.287 0.054 0.000 0.948 20 K CB 0.048 32.560 32.500 0.020 0.000 0.742 20 K HN 0.307 nan 8.250 nan 0.000 0.458 21 A N 0.793 123.601 122.820 -0.019 0.000 2.251 21 A HA 0.157 4.477 4.320 0.000 0.000 0.209 21 A C 0.612 178.122 177.584 -0.124 0.000 1.187 21 A CA -0.232 51.776 52.037 -0.047 0.000 0.823 21 A CB -0.215 18.756 19.000 -0.050 0.000 0.846 21 A HN 0.211 nan 8.150 nan 0.000 0.486 22 I N 2.377 122.811 120.570 -0.227 0.000 2.742 22 I HA 0.003 4.173 4.170 0.000 0.000 0.287 22 I C -1.625 174.167 176.117 -0.542 0.000 1.186 22 I CA -0.950 60.050 61.300 -0.500 0.000 1.417 22 I CB 0.798 38.270 38.000 -0.881 0.000 1.377 22 I HN 0.173 nan 8.210 nan 0.000 0.556 23 P HA -0.035 nan 4.420 nan 0.000 0.237 23 P C 0.186 177.405 177.300 -0.134 0.000 1.788 23 P CA -0.135 62.856 63.100 -0.181 0.000 1.061 23 P CB -0.345 31.284 31.700 -0.118 0.000 1.967 24 W N 1.827 123.124 121.300 -0.005 0.000 2.596 24 W HA -0.026 4.634 4.660 0.000 0.000 0.255 24 W C 1.971 178.488 176.519 -0.003 0.000 1.232 24 W CA 0.622 57.965 57.345 -0.003 0.000 1.230 24 W CB -0.458 29.000 29.460 -0.004 0.000 1.141 24 W HN 0.306 nan 8.180 nan 0.000 0.628 25 G N -0.536 108.362 108.800 0.163 0.000 3.159 25 G HA2 0.299 4.259 3.960 0.000 0.000 0.232 25 G HA3 0.299 4.259 3.960 0.000 0.000 0.232 25 G C 0.714 175.650 174.900 0.060 0.000 1.116 25 G CA 0.155 45.320 45.100 0.107 0.000 0.767 25 G HN 0.223 nan 8.290 nan 0.000 0.547 26 G N -0.190 108.632 108.800 0.036 0.000 2.525 26 G HA2 0.330 4.290 3.960 0.000 0.000 0.287 26 G HA3 0.330 4.290 3.960 0.000 0.000 0.287 26 G C -0.356 174.555 174.900 0.018 0.000 1.350 26 G CA -0.783 44.325 45.100 0.013 0.000 1.039 26 G HN 0.261 nan 8.290 nan 0.000 0.513 27 N N -0.899 117.805 118.700 0.007 0.000 2.503 27 N HA 0.098 4.838 4.740 0.000 0.000 0.267 27 N C 1.857 177.372 175.510 0.008 0.000 1.214 27 N CA -0.693 52.363 53.050 0.011 0.000 0.959 27 N CB 0.790 39.280 38.487 0.006 0.000 1.142 27 N HN 0.361 nan 8.380 nan 0.000 0.455 28 L N 2.092 123.325 121.223 0.017 0.000 2.017 28 L HA -0.353 3.987 4.340 0.000 0.000 0.234 28 L C 2.142 179.012 176.870 -0.000 0.000 1.097 28 L CA 1.838 56.688 54.840 0.017 0.000 0.816 28 L CB -0.689 41.383 42.059 0.021 0.000 0.914 28 L HN 0.755 nan 8.230 nan 0.000 0.444 29 E N -0.570 119.628 120.200 -0.003 0.000 2.119 29 E HA -0.390 3.960 4.350 0.000 0.000 0.221 29 E C 1.991 178.576 176.600 -0.025 0.000 1.062 29 E CA 2.281 58.675 56.400 -0.011 0.000 0.894 29 E CB -0.376 29.318 29.700 -0.009 0.000 0.785 29 E HN 0.550 nan 8.360 nan 0.000 0.472 30 E N 0.588 120.769 120.200 -0.031 0.000 2.038 30 E HA -0.187 4.163 4.350 0.000 0.000 0.195 30 E C 2.237 178.788 176.600 -0.081 0.000 1.000 30 E CA 1.510 57.880 56.400 -0.050 0.000 0.803 30 E CB 0.100 29.771 29.700 -0.047 0.000 0.750 30 E HN 0.090 nan 8.360 nan 0.000 0.448 31 V N 1.426 121.289 119.914 -0.084 0.000 2.407 31 V HA -0.248 3.872 4.120 0.000 0.000 0.248 31 V C 2.430 178.439 176.094 -0.142 0.000 1.055 31 V CA 1.385 63.595 62.300 -0.150 0.000 1.049 31 V CB -0.436 31.323 31.823 -0.107 0.000 0.662 31 V HN 0.322 nan 8.190 nan 0.000 0.455 32 L N -0.428 120.756 121.223 -0.065 0.000 2.056 32 L HA -0.157 4.183 4.340 0.000 0.000 0.207 32 L C 2.557 179.396 176.870 -0.052 0.000 1.078 32 L CA 1.608 56.425 54.840 -0.039 0.000 0.749 32 L CB -0.703 41.352 42.059 -0.007 0.000 0.901 32 L HN 0.345 nan 8.230 nan 0.000 0.433 33 E N -0.010 120.157 120.200 -0.054 0.000 2.058 33 E HA -0.218 4.132 4.350 0.000 0.000 0.194 33 E C 2.154 178.711 176.600 -0.073 0.000 0.997 33 E CA 1.186 57.555 56.400 -0.051 0.000 0.801 33 E CB -0.021 29.652 29.700 -0.045 0.000 0.746 33 E HN 0.409 nan 8.360 nan 0.000 0.450 34 E N 0.856 120.990 120.200 -0.110 0.000 2.106 34 E HA -0.145 4.205 4.350 0.000 0.000 0.192 34 E C 2.188 178.698 176.600 -0.150 0.000 0.984 34 E CA 0.441 56.758 56.400 -0.138 0.000 0.806 34 E CB -0.289 29.294 29.700 -0.197 0.000 0.750 34 E HN 0.286 nan 8.360 nan 0.000 0.458 35 L N 0.990 122.110 121.223 -0.172 0.000 2.017 35 L HA -0.179 4.161 4.340 0.000 0.000 0.208 35 L C 2.409 179.248 176.870 -0.052 0.000 1.073 35 L CA 1.633 56.392 54.840 -0.134 0.000 0.745 35 L CB -0.213 41.780 42.059 -0.111 0.000 0.894 35 L HN 0.152 nan 8.230 nan 0.000 0.432 36 E N -0.324 119.854 120.200 -0.037 0.000 2.077 36 E HA -0.264 4.086 4.350 0.000 0.000 0.193 36 E C 2.291 178.882 176.600 -0.016 0.000 0.989 36 E CA 1.434 57.826 56.400 -0.014 0.000 0.800 36 E CB -0.021 29.672 29.700 -0.011 0.000 0.746 36 E HN 0.508 nan 8.360 nan 0.000 0.452 37 M N -0.043 119.538 119.600 -0.031 0.000 2.117 37 M HA -0.144 4.336 4.480 0.000 0.000 0.262 37 M C 2.429 178.715 176.300 -0.024 0.000 1.065 37 M CA 1.463 56.747 55.300 -0.028 0.000 1.114 37 M CB -0.136 32.441 32.600 -0.037 0.000 1.361 37 M HN 0.162 nan 8.290 nan 0.000 0.408 38 A N 0.409 123.208 122.820 -0.036 0.000 1.930 38 A HA -0.088 4.232 4.320 0.000 0.000 0.217 38 A C 2.092 179.676 177.584 -0.000 0.000 1.175 38 A CA 1.244 53.265 52.037 -0.026 0.000 0.627 38 A CB -0.804 18.171 19.000 -0.043 0.000 0.815 38 A HN 0.436 nan 8.150 nan 0.000 0.443 39 L N -0.656 120.572 121.223 0.008 0.000 2.027 39 L HA -0.152 4.188 4.340 0.000 0.000 0.206 39 L C 2.562 179.447 176.870 0.025 0.000 1.074 39 L CA 1.010 55.867 54.840 0.029 0.000 0.745 39 L CB -0.581 41.500 42.059 0.038 0.000 0.898 39 L HN 0.367 nan 8.230 nan 0.000 0.433 40 L N -0.197 121.035 121.223 0.015 0.000 2.046 40 L HA -0.199 4.141 4.340 0.000 0.000 0.208 40 L C 2.790 179.667 176.870 0.013 0.000 1.077 40 L CA 1.271 56.119 54.840 0.014 0.000 0.747 40 L CB -0.766 41.297 42.059 0.007 0.000 0.896 40 L HN 0.246 nan 8.230 nan 0.000 0.432 41 A N -0.248 122.576 122.820 0.007 0.000 2.121 41 A HA 0.043 4.363 4.320 0.000 0.000 0.218 41 A C 2.206 179.797 177.584 0.012 0.000 1.154 41 A CA 1.312 53.352 52.037 0.005 0.000 0.679 41 A CB -0.443 18.555 19.000 -0.004 0.000 0.795 41 A HN 0.389 nan 8.150 nan 0.000 0.458 42 A N -1.556 121.275 122.820 0.020 0.000 2.307 42 A HA 0.382 4.702 4.320 0.000 0.000 0.218 42 A C 0.548 178.157 177.584 0.042 0.000 1.228 42 A CA 0.773 52.828 52.037 0.031 0.000 0.857 42 A CB -0.195 18.828 19.000 0.038 0.000 0.897 42 A HN 0.354 nan 8.150 nan 0.000 0.495 43 D N -2.641 117.779 120.400 0.034 0.000 3.068 43 D HA -0.144 4.496 4.640 0.000 0.000 0.218 43 D C 0.795 177.119 176.300 0.040 0.000 1.145 43 D CA 0.938 54.958 54.000 0.034 0.000 0.896 43 D CB -1.700 39.119 40.800 0.033 0.000 1.105 43 D HN 0.181 nan 8.370 nan 0.000 0.423 44 V N -0.590 119.352 119.914 0.046 0.000 2.626 44 V HA 0.125 4.245 4.120 0.000 0.000 0.252 44 V C 1.650 177.766 176.094 0.037 0.000 1.067 44 V CA 1.649 63.979 62.300 0.051 0.000 1.081 44 V CB -0.768 31.092 31.823 0.061 0.000 0.686 44 V HN 0.763 nan 8.190 nan 0.000 0.468 45 G N -1.179 107.639 108.800 0.030 0.000 2.705 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 45 G C 0.163 175.077 174.900 0.023 0.000 1.285 45 G CA -0.081 45.034 45.100 0.024 0.000 0.800 45 G HN 0.132 nan 8.290 nan 0.000 0.611 46 L N 1.001 122.236 121.223 0.019 0.000 1.989 46 L HA -0.115 4.225 4.340 0.000 0.000 0.211 46 L C 3.126 180.008 176.870 0.020 0.000 1.071 46 L CA 2.832 57.683 54.840 0.018 0.000 0.749 46 L CB -0.693 41.375 42.059 0.015 0.000 0.890 46 L HN 0.916 nan 8.230 nan 0.000 0.431 47 S N -0.484 115.228 115.700 0.020 0.000 2.369 47 S HA -0.288 4.182 4.470 0.000 0.000 0.225 47 S C 2.033 176.648 174.600 0.024 0.000 1.043 47 S CA 1.830 60.042 58.200 0.021 0.000 1.074 47 S CB -0.265 62.947 63.200 0.020 0.000 0.962 47 S HN 0.575 nan 8.310 nan 0.000 0.433 48 A N -0.006 122.831 122.820 0.027 0.000 1.930 48 A HA -0.019 4.301 4.320 0.000 0.000 0.217 48 A C 2.383 179.990 177.584 0.037 0.000 1.175 48 A CA 2.151 54.207 52.037 0.033 0.000 0.627 48 A CB -1.397 17.625 19.000 0.036 0.000 0.815 48 A HN 0.618 nan 8.150 nan 0.000 0.443 49 T N -0.153 114.421 114.554 0.035 0.000 2.737 49 T HA -0.120 4.230 4.350 0.000 0.000 0.265 49 T C 1.778 176.496 174.700 0.032 0.000 1.038 49 T CA 1.561 63.682 62.100 0.035 0.000 1.144 49 T CB -0.255 68.631 68.868 0.029 0.000 0.866 49 T HN 0.630 nan 8.240 nan 0.000 0.434 50 E N 0.635 120.851 120.200 0.026 0.000 2.118 50 E HA -0.189 4.161 4.350 0.000 0.000 0.195 50 E C 2.271 178.886 176.600 0.026 0.000 0.992 50 E CA 1.040 57.454 56.400 0.023 0.000 0.804 50 E CB -0.069 29.642 29.700 0.019 0.000 0.741 50 E HN 0.573 nan 8.360 nan 0.000 0.458 51 E N 0.608 120.825 120.200 0.029 0.000 2.106 51 E HA -0.170 4.180 4.350 0.000 0.000 0.192 51 E C 2.046 178.667 176.600 0.035 0.000 0.984 51 E CA 0.617 57.035 56.400 0.030 0.000 0.806 51 E CB 0.049 29.766 29.700 0.030 0.000 0.750 51 E HN 0.223 nan 8.360 nan 0.000 0.458 52 I N 0.893 121.488 120.570 0.041 0.000 2.142 52 I HA -0.300 3.870 4.170 0.000 0.000 0.240 52 I C 2.435 178.582 176.117 0.049 0.000 1.078 52 I CA 0.936 62.266 61.300 0.050 0.000 1.343 52 I CB -0.233 37.803 38.000 0.060 0.000 1.046 52 I HN 0.193 nan 8.210 nan 0.000 0.405 53 L N 0.112 121.361 121.223 0.043 0.000 2.127 53 L HA -0.276 4.064 4.340 0.000 0.000 0.211 53 L C 2.641 179.532 176.870 0.035 0.000 1.089 53 L CA 1.528 56.392 54.840 0.040 0.000 0.757 53 L CB -0.577 41.500 42.059 0.029 0.000 0.899 53 L HN 0.382 nan 8.230 nan 0.000 0.434 54 Q N -0.423 119.396 119.800 0.031 0.000 2.083 54 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 54 Q C 2.047 178.064 176.000 0.029 0.000 0.969 54 Q CA 1.238 57.057 55.803 0.027 0.000 0.838 54 Q CB -0.043 28.710 28.738 0.024 0.000 0.900 54 Q HN 0.532 nan 8.270 nan 0.000 0.436 55 E N 0.287 120.506 120.200 0.033 0.000 2.150 55 E HA -0.138 4.212 4.350 0.000 0.000 0.193 55 E C 2.121 178.743 176.600 0.036 0.000 0.985 55 E CA 1.466 57.886 56.400 0.033 0.000 0.814 55 E CB 0.092 29.813 29.700 0.035 0.000 0.752 55 E HN 0.336 nan 8.360 nan 0.000 0.466 56 V N -1.063 118.878 119.914 0.044 0.000 2.725 56 V HA 0.015 4.135 4.120 0.000 0.000 0.247 56 V C 2.181 178.303 176.094 0.047 0.000 1.058 56 V CA 0.840 63.170 62.300 0.051 0.000 1.080 56 V CB -0.278 31.589 31.823 0.073 0.000 0.713 56 V HN 0.033 nan 8.190 nan 0.000 0.465 57 R N 1.102 121.627 120.500 0.041 0.000 2.147 57 R HA 0.033 4.373 4.340 0.000 0.000 0.209 57 R C 2.441 178.759 176.300 0.029 0.000 1.129 57 R CA 1.869 57.990 56.100 0.035 0.000 0.914 57 R CB -0.978 29.339 30.300 0.030 0.000 0.771 57 R HN 0.438 nan 8.270 nan 0.000 0.474 58 A N 0.248 123.082 122.820 0.024 0.000 1.917 58 A HA -0.121 4.199 4.320 0.000 0.000 0.219 58 A C 1.725 179.321 177.584 0.020 0.000 1.182 58 A CA 1.846 53.895 52.037 0.020 0.000 0.633 58 A CB -0.602 18.408 19.000 0.018 0.000 0.819 58 A HN 0.495 nan 8.150 nan 0.000 0.448 59 S N -2.730 112.983 115.700 0.022 0.000 2.590 59 S HA 0.491 4.961 4.470 0.000 0.000 0.282 59 S C 0.731 175.344 174.600 0.022 0.000 1.136 59 S CA 0.405 58.617 58.200 0.020 0.000 1.030 59 S CB 0.423 63.635 63.200 0.020 0.000 1.195 59 S HN 2.000 nan 8.310 nan 0.000 0.506 60 G N 1.958 110.770 108.800 0.020 0.000 2.381 60 G HA2 -0.159 3.801 3.960 0.000 0.000 0.281 60 G HA3 -0.159 3.801 3.960 0.000 0.000 0.281 60 G C -0.110 174.801 174.900 0.018 0.000 0.984 60 G CA -0.089 45.022 45.100 0.019 0.000 1.339 60 G HN 0.447 nan 8.290 nan 0.000 0.485 61 R N 0.418 120.926 120.500 0.013 0.000 3.179 61 R HA 0.239 4.579 4.340 0.000 0.000 0.317 61 R C 1.188 177.491 176.300 0.006 0.000 1.331 61 R CA 0.207 56.314 56.100 0.011 0.000 1.184 61 R CB 0.150 30.456 30.300 0.011 0.000 1.408 61 R HN 0.658 nan 8.270 nan 0.000 0.598 62 K N -0.238 120.163 120.400 0.002 0.000 2.400 62 K HA 0.177 4.497 4.320 0.000 0.000 0.249 62 K C -0.501 176.092 176.600 -0.011 0.000 1.069 62 K CA -0.918 55.364 56.287 -0.008 0.000 0.965 62 K CB 0.712 33.203 32.500 -0.015 0.000 1.365 62 K HN -0.087 nan 8.250 nan 0.000 0.539 63 D N 1.015 121.398 120.400 -0.028 0.000 2.533 63 D HA -0.094 4.546 4.640 0.000 0.000 0.236 63 D C 0.949 177.225 176.300 -0.041 0.000 1.137 63 D CA 0.004 53.979 54.000 -0.041 0.000 0.867 63 D CB 0.638 41.392 40.800 -0.077 0.000 1.170 63 D HN 0.337 nan 8.370 nan 0.000 0.474 64 L N 4.868 126.089 121.223 -0.004 0.000 2.013 64 L HA -0.170 4.170 4.340 0.000 0.000 0.212 64 L C 2.072 178.925 176.870 -0.030 0.000 1.073 64 L CA 1.932 56.801 54.840 0.049 0.000 0.753 64 L CB -0.653 41.505 42.059 0.165 0.000 0.890 64 L HN 0.602 nan 8.230 nan 0.000 0.432 65 K N -0.931 119.306 120.400 -0.272 0.000 2.032 65 K HA -0.195 4.125 4.320 0.000 0.000 0.209 65 K C 2.015 178.405 176.600 -0.351 0.000 1.048 65 K CA 1.588 57.448 56.287 -0.713 0.000 0.927 65 K CB -0.086 31.717 32.500 -1.162 0.000 0.712 65 K HN 0.368 nan 8.250 nan 0.000 0.441 66 E N 0.190 120.248 120.200 -0.236 0.000 2.110 66 E HA -0.189 4.161 4.350 0.000 0.000 0.193 66 E C 1.921 178.475 176.600 -0.076 0.000 0.988 66 E CA 1.157 57.474 56.400 -0.139 0.000 0.804 66 E CB -0.211 29.427 29.700 -0.104 0.000 0.745 66 E HN 0.409 nan 8.360 nan 0.000 0.458 67 A N 1.049 123.838 122.820 -0.050 0.000 1.877 67 A HA -0.156 4.164 4.320 0.000 0.000 0.216 67 A C 2.645 180.237 177.584 0.014 0.000 1.186 67 A CA 1.626 53.659 52.037 -0.006 0.000 0.620 67 A CB -0.761 18.249 19.000 0.017 0.000 0.822 67 A HN 0.134 nan 8.150 nan 0.000 0.443 68 V N 0.220 120.149 119.914 0.026 0.000 2.255 68 V HA -0.318 3.802 4.120 0.000 0.000 0.247 68 V C 2.465 178.590 176.094 0.051 0.000 1.051 68 V CA 2.469 64.813 62.300 0.074 0.000 1.018 68 V CB -0.807 31.113 31.823 0.163 0.000 0.641 68 V HN 0.558 nan 8.190 nan 0.000 0.445 69 K N -0.180 120.223 120.400 0.005 0.000 2.044 69 K HA -0.290 4.030 4.320 0.000 0.000 0.210 69 K C 2.256 178.871 176.600 0.025 0.000 1.049 69 K CA 2.098 58.391 56.287 0.010 0.000 0.927 69 K CB -0.268 32.212 32.500 -0.034 0.000 0.713 69 K HN 0.590 nan 8.250 nan 0.000 0.443 70 E N 0.864 121.070 120.200 0.010 0.000 2.077 70 E HA -0.207 4.143 4.350 0.000 0.000 0.193 70 E C 1.700 178.320 176.600 0.033 0.000 0.989 70 E CA 1.168 57.577 56.400 0.016 0.000 0.800 70 E CB 0.273 29.976 29.700 0.005 0.000 0.746 70 E HN 0.062 nan 8.360 nan 0.000 0.452 71 K N 0.333 120.757 120.400 0.041 0.000 2.103 71 K HA -0.062 4.258 4.320 0.000 0.000 0.204 71 K C 2.275 178.913 176.600 0.064 0.000 1.052 71 K CA 0.628 56.945 56.287 0.049 0.000 0.945 71 K CB -0.320 32.211 32.500 0.051 0.000 0.722 71 K HN 0.272 nan 8.250 nan 0.000 0.443 72 L N 0.540 121.810 121.223 0.078 0.000 2.046 72 L HA -0.157 4.183 4.340 0.000 0.000 0.208 72 L C 2.401 179.340 176.870 0.114 0.000 1.077 72 L CA 0.802 55.705 54.840 0.105 0.000 0.747 72 L CB -0.519 41.615 42.059 0.125 0.000 0.896 72 L HN -0.129 nan 8.230 nan 0.000 0.432 73 V N 0.125 120.097 119.914 0.096 0.000 2.343 73 V HA -0.202 3.918 4.120 0.000 0.000 0.247 73 V C 2.613 178.753 176.094 0.077 0.000 1.051 73 V CA 1.948 64.303 62.300 0.091 0.000 1.036 73 V CB -1.194 30.663 31.823 0.057 0.000 0.654 73 V HN 0.578 nan 8.190 nan 0.000 0.451 74 G N -0.618 108.218 108.800 0.061 0.000 2.440 74 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 74 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 74 G C 1.580 176.513 174.900 0.055 0.000 1.154 74 G CA 1.005 46.136 45.100 0.051 0.000 0.767 74 G HN 0.443 nan 8.290 nan 0.000 0.552 75 M N -0.221 119.416 119.600 0.061 0.000 2.374 75 M HA 0.150 4.630 4.480 0.000 0.000 0.264 75 M C 1.932 178.266 176.300 0.056 0.000 1.067 75 M CA 0.794 56.127 55.300 0.055 0.000 1.103 75 M CB -0.076 32.559 32.600 0.059 0.000 1.402 75 M HN 0.138 nan 8.290 nan 0.000 0.444 76 L N -0.668 120.606 121.223 0.086 0.000 2.607 76 L HA 0.078 4.418 4.340 0.000 0.000 0.228 76 L C 0.405 177.351 176.870 0.126 0.000 1.123 76 L CA -0.055 54.854 54.840 0.114 0.000 0.890 76 L CB 0.137 42.329 42.059 0.222 0.000 1.103 76 L HN 0.039 nan 8.230 nan 0.000 0.468 77 E N 0.297 120.547 120.200 0.083 0.000 2.141 77 E HA 0.253 4.603 4.350 0.000 0.000 0.259 77 E C -1.974 174.651 176.600 0.042 0.000 0.883 77 E CA -2.172 54.269 56.400 0.069 0.000 0.744 77 E CB 1.294 31.029 29.700 0.059 0.000 1.150 77 E HN -0.130 nan 8.360 nan 0.000 0.420 78 P HA 0.066 nan 4.420 nan 0.000 0.227 78 P C -0.428 176.885 177.300 0.022 0.000 1.161 78 P CA 0.304 63.415 63.100 0.019 0.000 0.788 78 P CB 0.322 32.025 31.700 0.005 0.000 0.822 79 D N -0.171 120.243 120.400 0.024 0.000 2.313 79 D HA 0.014 4.654 4.640 0.000 0.000 0.239 79 D C 1.195 177.504 176.300 0.016 0.000 1.142 79 D CA -0.264 53.748 54.000 0.019 0.000 0.847 79 D CB 0.696 41.507 40.800 0.018 0.000 1.082 79 D HN -0.014 nan 8.370 nan 0.000 0.480 80 E N 3.739 123.946 120.200 0.012 0.000 2.085 80 E HA -0.251 4.099 4.350 0.000 0.000 0.194 80 E C 1.596 178.197 176.600 0.001 0.000 0.994 80 E CA 0.750 57.155 56.400 0.009 0.000 0.801 80 E CB 0.264 29.969 29.700 0.008 0.000 0.743 80 E HN 0.386 nan 8.360 nan 0.000 0.453 81 R N 0.441 120.937 120.500 -0.007 0.000 2.088 81 R HA -0.125 4.215 4.340 0.000 0.000 0.232 81 R C 2.415 178.695 176.300 -0.033 0.000 1.136 81 R CA 1.812 57.898 56.100 -0.024 0.000 0.926 81 R CB -0.430 29.852 30.300 -0.030 0.000 0.837 81 R HN 0.258 nan 8.270 nan 0.000 0.429 82 R N -0.126 120.359 120.500 -0.024 0.000 2.127 82 R HA -0.089 4.251 4.340 0.000 0.000 0.238 82 R C 2.181 178.492 176.300 0.018 0.000 1.134 82 R CA 1.253 57.344 56.100 -0.015 0.000 0.975 82 R CB -0.359 29.948 30.300 0.011 0.000 0.865 82 R HN 0.234 nan 8.270 nan 0.000 0.447 83 A N 0.716 123.546 122.820 0.018 0.000 1.930 83 A HA -0.103 4.217 4.320 0.000 0.000 0.217 83 A C 2.179 179.778 177.584 0.024 0.000 1.175 83 A CA 1.610 53.664 52.037 0.028 0.000 0.627 83 A CB -0.572 18.443 19.000 0.025 0.000 0.815 83 A HN 0.224 nan 8.150 nan 0.000 0.443 84 T N 0.623 115.182 114.554 0.009 0.000 2.737 84 T HA -0.081 4.269 4.350 0.000 0.000 0.265 84 T C 1.831 176.537 174.700 0.009 0.000 1.038 84 T CA 1.428 63.531 62.100 0.005 0.000 1.144 84 T CB -0.419 68.444 68.868 -0.009 0.000 0.866 84 T HN 0.352 nan 8.240 nan 0.000 0.434 85 L N 0.635 121.851 121.223 -0.011 0.000 2.042 85 L HA -0.151 4.189 4.340 0.000 0.000 0.210 85 L C 2.874 179.817 176.870 0.122 0.000 1.076 85 L CA 1.473 56.308 54.840 -0.008 0.000 0.749 85 L CB -0.514 41.441 42.059 -0.174 0.000 0.893 85 L HN 0.200 nan 8.230 nan 0.000 0.432 86 R N 0.605 121.180 120.500 0.125 0.000 2.091 86 R HA -0.198 4.142 4.340 0.000 0.000 0.238 86 R C 2.303 178.650 176.300 0.077 0.000 1.136 86 R CA 1.598 57.776 56.100 0.130 0.000 0.959 86 R CB -0.048 30.303 30.300 0.085 0.000 0.856 86 R HN 0.255 nan 8.270 nan 0.000 0.437 87 K N 0.233 120.665 120.400 0.052 0.000 2.148 87 K HA -0.068 4.252 4.320 0.000 0.000 0.204 87 K C 1.850 178.471 176.600 0.034 0.000 1.050 87 K CA 0.988 57.295 56.287 0.032 0.000 0.942 87 K CB -0.026 32.488 32.500 0.023 0.000 0.724 87 K HN 0.255 nan 8.250 nan 0.000 0.446 88 L N -0.128 121.123 121.223 0.046 0.000 2.622 88 L HA -0.033 4.307 4.340 0.000 0.000 0.233 88 L C 1.071 177.976 176.870 0.059 0.000 1.156 88 L CA 0.610 55.477 54.840 0.044 0.000 0.866 88 L CB -0.118 41.965 42.059 0.040 0.000 0.980 88 L HN 0.508 nan 8.230 nan 0.000 0.448 89 G N -0.475 108.363 108.800 0.065 0.000 2.176 89 G HA2 -0.332 3.628 3.960 0.000 0.000 0.232 89 G HA3 -0.332 3.628 3.960 0.000 0.000 0.232 89 G C 0.217 175.158 174.900 0.069 0.000 0.986 89 G CA -0.382 44.746 45.100 0.047 0.000 0.643 89 G HN 0.239 nan 8.290 nan 0.000 0.522 90 F N 2.273 122.207 119.950 -0.026 0.000 2.518 90 F HA 0.445 4.972 4.527 0.000 0.000 0.375 90 F C 0.651 176.428 175.800 -0.038 0.000 1.097 90 F CA 0.669 58.651 58.000 -0.029 0.000 1.108 90 F CB 0.136 39.120 39.000 -0.026 0.000 1.078 90 F HN 0.159 nan 8.300 nan 0.000 0.564 91 N N 7.832 126.209 118.700 -0.539 0.000 2.751 91 N HA 0.227 4.967 4.740 0.000 0.000 0.234 91 N C -2.770 172.461 175.510 -0.464 0.000 1.403 91 N CA -1.295 51.489 53.050 -0.442 0.000 0.747 91 N CB 0.703 39.060 38.487 -0.217 0.000 1.326 91 N HN 0.317 nan 8.380 nan 0.000 0.532 92 P HA 0.109 nan 4.420 nan 0.000 0.274 92 P C 0.419 177.565 177.300 -0.257 0.000 1.237 92 P CA -0.142 62.711 63.100 -0.411 0.000 0.793 92 P CB 1.587 33.031 31.700 -0.427 0.000 0.977 93 Q N 0.381 120.075 119.800 -0.177 0.000 1.967 93 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 93 Q C 0.313 176.242 176.000 -0.119 0.000 0.985 93 Q CA 1.239 56.972 55.803 -0.117 0.000 0.839 93 Q CB -0.130 28.564 28.738 -0.074 0.000 0.906 93 Q HN 0.400 nan 8.270 nan 0.000 0.423 94 K N 2.219 122.521 120.400 -0.163 0.000 2.258 94 K HA 0.250 4.570 4.320 0.000 0.000 0.284 94 K C -2.345 174.086 176.600 -0.281 0.000 1.051 94 K CA -1.832 54.285 56.287 -0.282 0.000 0.923 94 K CB 0.613 32.987 32.500 -0.211 0.000 1.046 94 K HN 0.109 nan 8.250 nan 0.000 0.474 95 P HA -0.032 nan 4.420 nan 0.000 0.267 95 P C -0.203 177.005 177.300 -0.154 0.000 1.209 95 P CA -0.130 62.821 63.100 -0.248 0.000 0.763 95 P CB 0.248 31.770 31.700 -0.296 0.000 0.816 96 K N 5.409 125.772 120.400 -0.062 0.000 2.561 96 K HA 0.056 4.376 4.320 0.000 0.000 0.280 96 K C -1.926 174.677 176.600 0.005 0.000 0.975 96 K CA -1.128 55.160 56.287 0.001 0.000 1.024 96 K CB -0.837 31.706 32.500 0.072 0.000 0.883 96 K HN 0.357 nan 8.250 nan 0.000 0.496 97 P HA -0.012 nan 4.420 nan 0.000 0.268 97 P C -0.418 176.983 177.300 0.168 0.000 1.205 97 P CA -0.426 62.760 63.100 0.145 0.000 0.771 97 P CB 0.694 32.469 31.700 0.124 0.000 0.858 98 V N 3.889 123.927 119.914 0.207 0.000 2.470 98 V HA 0.074 4.194 4.120 0.000 0.000 0.276 98 V C 0.842 177.235 176.094 0.498 0.000 1.040 98 V CA 0.240 62.659 62.300 0.199 0.000 1.008 98 V CB -0.024 31.744 31.823 -0.091 0.000 0.990 98 V HN 0.483 nan 8.190 nan 0.000 0.477 99 E N 5.948 126.364 120.200 0.360 0.000 2.113 99 E HA 0.381 4.732 4.350 0.000 0.000 0.273 99 E C -2.431 174.348 176.600 0.298 0.000 0.924 99 E CA -1.943 54.665 56.400 0.347 0.000 0.764 99 E CB 1.731 31.557 29.700 0.210 0.000 1.104 99 E HN 0.482 nan 8.360 nan 0.000 0.406 100 P HA 0.025 nan 4.420 nan 0.000 0.265 100 P C 0.745 178.074 177.300 0.048 0.000 1.193 100 P CA 0.005 63.179 63.100 0.124 0.000 0.765 100 P CB 0.901 32.510 31.700 -0.152 0.000 0.823 101 K N 1.450 121.878 120.400 0.046 0.000 2.211 101 K HA -0.018 4.302 4.320 0.000 0.000 0.203 101 K C 0.919 177.502 176.600 -0.028 0.000 1.050 101 K CA 1.228 57.528 56.287 0.022 0.000 0.945 101 K CB -0.117 32.403 32.500 0.034 0.000 0.732 101 K HN 0.686 nan 8.250 nan 0.000 0.451 102 G N -1.092 107.658 108.800 -0.083 0.000 3.135 102 G HA2 0.251 4.211 3.960 0.000 0.000 0.278 102 G HA3 0.251 4.211 3.960 0.000 0.000 0.278 102 G C -0.260 174.542 174.900 -0.163 0.000 1.302 102 G CA -0.620 44.415 45.100 -0.107 0.000 0.880 102 G HN 0.017 nan 8.290 nan 0.000 0.574 103 R N -1.558 118.844 120.500 -0.163 0.000 2.223 103 R HA 0.245 4.585 4.340 0.000 0.000 0.198 103 R C -0.013 176.122 176.300 -0.274 0.000 0.984 103 R CA 0.335 56.321 56.100 -0.190 0.000 1.018 103 R CB 0.407 30.630 30.300 -0.129 0.000 0.945 103 R HN 0.170 nan 8.270 nan 0.000 0.479 104 V N 1.574 121.322 119.914 -0.276 0.000 2.495 104 V HA 0.303 4.423 4.120 0.000 0.000 0.298 104 V C -0.330 175.514 176.094 -0.415 0.000 1.031 104 V CA -0.779 61.329 62.300 -0.321 0.000 0.871 104 V CB 2.181 33.876 31.823 -0.213 0.000 0.988 104 V HN -0.217 nan 8.190 nan 0.000 0.432 105 V N 5.797 125.377 119.914 -0.557 0.000 2.409 105 V HA 0.411 4.531 4.120 0.000 0.000 0.291 105 V C -0.400 175.493 176.094 -0.334 0.000 1.020 105 V CA -0.583 61.346 62.300 -0.619 0.000 0.848 105 V CB 1.659 32.906 31.823 -0.960 0.000 0.990 105 V HN 0.675 nan 8.190 nan 0.000 0.430 106 L N 7.239 128.317 121.223 -0.242 0.000 2.265 106 L HA 0.541 4.881 4.340 0.000 0.000 0.288 106 L C -0.241 176.597 176.870 -0.054 0.000 1.058 106 L CA 0.333 55.108 54.840 -0.108 0.000 0.809 106 L CB 1.346 43.363 42.059 -0.070 0.000 1.179 106 L HN 0.453 nan 8.230 nan 0.000 0.429 107 V N 6.484 126.398 119.914 -0.001 0.000 2.370 107 V HA 0.589 4.709 4.120 0.000 0.000 0.279 107 V C 0.025 176.121 176.094 0.004 0.000 1.029 107 V CA -0.386 61.937 62.300 0.038 0.000 0.870 107 V CB 1.357 33.211 31.823 0.052 0.000 0.984 107 V HN 0.673 nan 8.190 nan 0.000 0.451 108 V N 2.112 122.011 119.914 -0.025 0.000 3.074 108 V HA 1.168 5.288 4.120 0.000 0.000 0.314 108 V C 0.035 175.938 176.094 -0.318 0.000 1.117 108 V CA -0.093 62.148 62.300 -0.098 0.000 1.014 108 V CB 1.711 33.526 31.823 -0.014 0.000 1.057 108 V HN 1.380 nan 8.190 nan 0.000 0.438 109 G N 0.192 108.710 108.800 -0.469 0.000 2.350 109 G HA2 0.557 4.517 3.960 0.000 0.000 0.304 109 G HA3 0.557 4.517 3.960 0.000 0.000 0.304 109 G C -0.932 173.895 174.900 -0.123 0.000 1.421 109 G CA -0.053 44.717 45.100 -0.549 0.000 0.934 109 G HN 2.089 nan 8.290 nan 0.000 0.632 110 V N -0.737 119.169 119.914 -0.012 0.000 2.953 110 V HA 0.584 4.704 4.120 0.000 0.000 0.304 110 V C 1.023 177.159 176.094 0.070 0.000 1.073 110 V CA -0.770 61.612 62.300 0.137 0.000 1.064 110 V CB 1.543 33.464 31.823 0.163 0.000 1.047 110 V HN 0.925 nan 8.190 nan 0.000 0.478 111 N N 2.003 120.757 118.700 0.090 0.000 2.365 111 N HA 0.132 4.872 4.740 0.000 0.000 0.265 111 N C 1.129 176.670 175.510 0.053 0.000 1.288 111 N CA 1.365 54.457 53.050 0.070 0.000 0.869 111 N CB 0.651 39.190 38.487 0.086 0.000 1.071 111 N HN 1.546 nan 8.380 nan 0.000 0.480 112 G N 1.729 110.550 108.800 0.035 0.000 2.179 112 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 112 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 112 G C 0.797 175.705 174.900 0.012 0.000 0.990 112 G CA 0.287 45.404 45.100 0.029 0.000 0.646 112 G HN 0.735 nan 8.290 nan 0.000 0.517 113 V N -1.759 118.153 119.914 -0.003 0.000 3.306 113 V HA 0.546 4.666 4.120 0.000 0.000 0.264 113 V C 1.854 177.927 176.094 -0.035 0.000 1.149 113 V CA 1.462 63.749 62.300 -0.022 0.000 1.143 113 V CB -0.193 31.602 31.823 -0.046 0.000 0.767 113 V HN 2.235 nan 8.190 nan 0.000 0.476 114 G N 0.273 109.053 108.800 -0.034 0.000 2.151 114 G HA2 -0.188 3.772 3.960 0.000 0.000 0.156 114 G HA3 -0.188 3.772 3.960 0.000 0.000 0.156 114 G C 0.515 175.363 174.900 -0.088 0.000 1.017 114 G CA 0.251 45.320 45.100 -0.052 0.000 0.686 114 G HN 0.445 nan 8.290 nan 0.000 0.503 115 K N -0.323 120.029 120.400 -0.079 0.000 2.026 115 K HA -0.065 4.255 4.320 0.000 0.000 0.208 115 K C 2.614 179.126 176.600 -0.147 0.000 1.048 115 K CA 1.859 58.083 56.287 -0.106 0.000 0.929 115 K CB -0.285 32.168 32.500 -0.079 0.000 0.713 115 K HN 0.323 nan 8.250 nan 0.000 0.439 116 T N 0.807 115.300 114.554 -0.103 0.000 2.652 116 T HA -0.161 4.189 4.350 0.000 0.000 0.267 116 T C 1.997 176.542 174.700 -0.258 0.000 1.039 116 T CA 1.993 64.025 62.100 -0.115 0.000 1.153 116 T CB -0.458 68.428 68.868 0.031 0.000 0.863 116 T HN 0.272 nan 8.240 nan 0.000 0.428 117 T N 1.630 116.052 114.554 -0.221 0.000 2.720 117 T HA -0.119 4.231 4.350 0.000 0.000 0.268 117 T C 2.262 176.695 174.700 -0.444 0.000 1.037 117 T CA 1.664 63.530 62.100 -0.390 0.000 1.144 117 T CB -0.649 68.108 68.868 -0.184 0.000 0.864 117 T HN 0.418 nan 8.240 nan 0.000 0.444 118 T N 1.976 116.335 114.554 -0.325 0.000 2.708 118 T HA 0.032 4.382 4.350 0.000 0.000 0.266 118 T C 1.959 176.396 174.700 -0.438 0.000 1.037 118 T CA 0.919 62.819 62.100 -0.333 0.000 1.146 118 T CB -0.382 68.340 68.868 -0.243 0.000 0.865 118 T HN 0.332 nan 8.240 nan 0.000 0.435 119 I N 1.338 121.620 120.570 -0.480 0.000 2.286 119 I HA -0.193 3.977 4.170 0.000 0.000 0.248 119 I C 2.866 178.562 176.117 -0.703 0.000 1.115 119 I CA 1.031 61.920 61.300 -0.686 0.000 1.392 119 I CB -0.452 37.114 38.000 -0.723 0.000 1.065 119 I HN 0.193 nan 8.210 nan 0.000 0.418 120 A N 0.929 123.371 122.820 -0.630 0.000 1.877 120 A HA -0.227 4.093 4.320 0.000 0.000 0.216 120 A C 2.322 179.713 177.584 -0.321 0.000 1.186 120 A CA 1.669 53.428 52.037 -0.464 0.000 0.620 120 A CB -0.437 17.920 19.000 -1.073 0.000 0.822 120 A HN 0.333 nan 8.150 nan 0.000 0.443 121 K N -0.460 119.694 120.400 -0.410 0.000 2.097 121 K HA 0.004 4.324 4.320 0.000 0.000 0.205 121 K C 1.841 178.307 176.600 -0.223 0.000 1.050 121 K CA 1.192 57.310 56.287 -0.282 0.000 0.938 121 K CB -0.348 31.977 32.500 -0.292 0.000 0.718 121 K HN 0.460 nan 8.250 nan 0.000 0.442 122 L N 0.159 121.172 121.223 -0.349 0.000 2.056 122 L HA -0.104 4.236 4.340 0.000 0.000 0.207 122 L C 2.577 179.461 176.870 0.023 0.000 1.078 122 L CA 1.292 55.950 54.840 -0.302 0.000 0.749 122 L CB -0.849 40.839 42.059 -0.619 0.000 0.901 122 L HN 0.326 nan 8.230 nan 0.000 0.433 123 G N -0.242 108.568 108.800 0.017 0.000 2.446 123 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 123 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 123 G C 1.760 176.799 174.900 0.232 0.000 1.168 123 G CA 0.686 45.980 45.100 0.325 0.000 0.771 123 G HN 0.216 nan 8.290 nan 0.000 0.551 124 R N -0.657 119.924 120.500 0.135 0.000 2.073 124 R HA -0.151 4.189 4.340 0.000 0.000 0.234 124 R C 2.263 178.619 176.300 0.094 0.000 1.134 124 R CA 1.671 57.828 56.100 0.096 0.000 0.952 124 R CB -0.715 29.616 30.300 0.053 0.000 0.850 124 R HN 0.430 nan 8.270 nan 0.000 0.433 125 Y N 0.422 120.689 120.300 -0.056 0.000 2.114 125 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 125 Y C 1.764 177.581 175.900 -0.139 0.000 1.165 125 Y CA 2.101 60.117 58.100 -0.140 0.000 1.148 125 Y CB -0.586 37.704 38.460 -0.284 0.000 0.972 125 Y HN 0.115 nan 8.280 nan 0.000 0.504 126 Y N 0.125 120.551 120.300 0.211 0.000 2.395 126 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 126 Y C 2.580 178.518 175.900 0.063 0.000 1.123 126 Y CA 1.380 59.572 58.100 0.154 0.000 1.227 126 Y CB -0.550 38.130 38.460 0.367 0.000 1.012 126 Y HN 0.231 nan 8.280 nan 0.000 0.552 127 Q N -0.145 119.764 119.800 0.183 0.000 2.119 127 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 127 Q C 1.611 177.627 176.000 0.026 0.000 0.972 127 Q CA 1.161 57.023 55.803 0.099 0.000 0.847 127 Q CB -0.118 28.669 28.738 0.080 0.000 0.903 127 Q HN 0.452 nan 8.270 nan 0.000 0.433 128 N N 0.419 119.104 118.700 -0.025 0.000 2.381 128 N HA -0.077 4.663 4.740 0.000 0.000 0.182 128 N C 1.245 176.698 175.510 -0.094 0.000 1.025 128 N CA 0.822 53.833 53.050 -0.065 0.000 0.888 128 N CB 0.076 38.504 38.487 -0.099 0.000 0.965 128 N HN 0.249 nan 8.380 nan 0.000 0.438 129 L N -0.751 120.404 121.223 -0.114 0.000 2.592 129 L HA 0.205 4.545 4.340 0.000 0.000 0.227 129 L C 1.117 177.985 176.870 -0.004 0.000 1.127 129 L CA 0.116 54.904 54.840 -0.088 0.000 0.884 129 L CB -0.116 41.878 42.059 -0.108 0.000 1.065 129 L HN 0.167 nan 8.230 nan 0.000 0.457 130 G N 0.162 108.967 108.800 0.009 0.000 2.157 130 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 130 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 130 G C 0.243 175.159 174.900 0.026 0.000 0.982 130 G CA -0.255 44.852 45.100 0.011 0.000 0.650 130 G HN 0.320 nan 8.290 nan 0.000 0.527 131 K N 0.186 120.631 120.400 0.075 0.000 2.144 131 K HA 0.428 4.748 4.320 0.000 0.000 0.270 131 K C 0.249 176.877 176.600 0.047 0.000 1.005 131 K CA -0.544 55.789 56.287 0.076 0.000 0.932 131 K CB 1.187 33.781 32.500 0.157 0.000 1.021 131 K HN 0.125 nan 8.250 nan 0.000 0.462 132 K N 2.589 122.974 120.400 -0.025 0.000 2.267 132 K HA 0.187 4.507 4.320 0.000 0.000 0.282 132 K C -1.014 175.646 176.600 0.100 0.000 1.078 132 K CA -0.419 55.807 56.287 -0.101 0.000 0.903 132 K CB 0.659 32.912 32.500 -0.412 0.000 1.111 132 K HN 0.249 nan 8.250 nan 0.000 0.475 133 V N 5.547 125.595 119.914 0.222 0.000 2.630 133 V HA 0.493 4.613 4.120 0.000 0.000 0.305 133 V C -0.158 176.071 176.094 0.225 0.000 1.046 133 V CA -0.907 61.559 62.300 0.276 0.000 0.934 133 V CB 1.618 33.600 31.823 0.265 0.000 1.003 133 V HN 0.868 nan 8.190 nan 0.000 0.451 134 M N 4.081 123.751 119.600 0.117 0.000 2.518 134 M HA 0.642 5.122 4.480 0.000 0.000 0.300 134 M C -2.027 174.375 176.300 0.170 0.000 1.175 134 M CA -0.313 54.916 55.300 -0.119 0.000 0.890 134 M CB 2.209 34.594 32.600 -0.358 0.000 1.710 134 M HN 0.578 nan 8.290 nan 0.000 0.453 135 F N 1.792 121.766 119.950 0.039 0.000 2.507 135 F HA 0.629 5.156 4.527 0.000 0.000 0.327 135 F C -0.414 175.393 175.800 0.011 0.000 1.068 135 F CA -1.163 56.880 58.000 0.073 0.000 0.965 135 F CB 1.919 40.968 39.000 0.081 0.000 1.192 135 F HN 0.537 nan 8.300 nan 0.000 0.476 136 C N 2.555 121.981 119.300 0.210 0.000 2.346 136 C HA 0.727 5.187 4.460 0.000 0.000 0.326 136 C C 0.198 175.226 174.990 0.064 0.000 1.224 136 C CA -0.421 58.652 59.018 0.092 0.000 1.408 136 C CB -0.269 27.493 27.740 0.037 0.000 2.089 136 C HN 0.869 nan 8.230 nan 0.000 0.456 137 A N 4.678 127.532 122.820 0.058 0.000 3.037 137 A HA 0.454 4.774 4.320 0.000 0.000 0.272 137 A C 1.428 179.008 177.584 -0.006 0.000 1.723 137 A CA 0.521 52.577 52.037 0.032 0.000 1.413 137 A CB -0.495 18.536 19.000 0.052 0.000 1.112 137 A HN 1.434 nan 8.150 nan 0.000 0.606 138 G N 0.390 109.173 108.800 -0.028 0.000 2.432 138 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 138 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 138 G C 0.764 175.592 174.900 -0.120 0.000 1.135 138 G CA 0.671 45.727 45.100 -0.073 0.000 0.767 138 G HN 0.616 nan 8.290 nan 0.000 0.550 139 D N 1.355 121.711 120.400 -0.074 0.000 2.597 139 D HA 0.057 4.697 4.640 0.000 0.000 0.228 139 D C 1.558 177.831 176.300 -0.045 0.000 1.120 139 D CA 0.354 54.313 54.000 -0.068 0.000 1.083 139 D CB -0.090 40.705 40.800 -0.008 0.000 1.116 139 D HN 0.277 nan 8.370 nan 0.000 0.487 140 T N -1.317 113.165 114.554 -0.121 0.000 3.144 140 T HA 0.138 4.488 4.350 0.000 0.000 0.249 140 T C 1.482 176.306 174.700 0.206 0.000 1.089 140 T CA -0.195 61.905 62.100 -0.000 0.000 0.989 140 T CB -0.485 68.360 68.868 -0.038 0.000 0.992 140 T HN 0.286 nan 8.240 nan 0.000 0.540 141 F N 1.130 121.104 119.950 0.040 0.000 2.695 141 F HA 0.433 4.961 4.527 0.000 0.000 0.303 141 F C 1.153 176.983 175.800 0.048 0.000 1.091 141 F CA -1.050 56.980 58.000 0.050 0.000 1.300 141 F CB 0.441 39.483 39.000 0.069 0.000 1.071 141 F HN -0.030 nan 8.300 nan 0.000 0.578 142 R N -0.467 120.163 120.500 0.217 0.000 2.799 142 R HA 0.570 4.910 4.340 0.000 0.000 0.270 142 R C -0.597 175.761 176.300 0.098 0.000 1.010 142 R CA -0.707 55.476 56.100 0.138 0.000 0.916 142 R CB 1.553 31.926 30.300 0.121 0.000 1.228 142 R HN -0.138 nan 8.270 nan 0.000 0.469 143 A N 1.364 124.230 122.820 0.076 0.000 3.282 143 A HA 0.451 4.771 4.320 0.000 0.000 0.287 143 A C 0.407 178.023 177.584 0.053 0.000 1.366 143 A CA -0.159 51.913 52.037 0.058 0.000 1.069 143 A CB -0.397 18.631 19.000 0.046 0.000 1.109 143 A HN 0.820 nan 8.150 nan 0.000 0.638 144 A N 0.554 123.410 122.820 0.059 0.000 1.898 144 A HA 0.160 4.480 4.320 0.000 0.000 0.338 144 A C 1.176 178.790 177.584 0.050 0.000 0.853 144 A CA 0.739 52.811 52.037 0.058 0.000 1.514 144 A CB -1.123 17.914 19.000 0.062 0.000 0.632 144 A HN 1.863 nan 8.150 nan 0.000 0.231 145 G N 1.699 110.526 108.800 0.045 0.000 2.115 145 G HA2 0.501 4.461 3.960 0.000 0.000 0.244 145 G HA3 0.501 4.461 3.960 0.000 0.000 0.244 145 G C 1.225 176.147 174.900 0.037 0.000 1.105 145 G CA 0.948 46.069 45.100 0.036 0.000 0.893 145 G HN 2.648 nan 8.290 nan 0.000 0.443 146 G N 1.726 110.540 108.800 0.022 0.000 2.516 146 G HA2 -0.037 3.923 3.960 0.000 0.000 0.220 146 G HA3 -0.037 3.923 3.960 0.000 0.000 0.220 146 G C 0.133 175.027 174.900 -0.009 0.000 1.165 146 G CA 0.004 45.113 45.100 0.015 0.000 1.013 146 G HN 1.287 nan 8.290 nan 0.000 0.590 147 T N 3.284 117.832 114.554 -0.011 0.000 2.723 147 T HA 0.513 4.863 4.350 0.000 0.000 0.297 147 T C 0.412 175.110 174.700 -0.003 0.000 0.925 147 T CA -0.250 61.784 62.100 -0.110 0.000 1.030 147 T CB 1.195 69.875 68.868 -0.314 0.000 0.905 147 T HN 0.549 nan 8.240 nan 0.000 0.502 148 Q N 2.077 121.866 119.800 -0.018 0.000 2.454 148 Q HA 0.116 4.456 4.340 0.000 0.000 0.247 148 Q C 1.350 177.436 176.000 0.143 0.000 1.028 148 Q CA -0.439 55.398 55.803 0.058 0.000 0.910 148 Q CB 0.621 29.381 28.738 0.036 0.000 1.276 148 Q HN 0.534 nan 8.270 nan 0.000 0.489 149 L N 1.739 123.075 121.223 0.188 0.000 2.131 149 L HA -0.197 4.143 4.340 0.000 0.000 0.210 149 L C 2.202 179.238 176.870 0.276 0.000 1.092 149 L CA 2.031 57.026 54.840 0.259 0.000 0.759 149 L CB -0.717 41.409 42.059 0.112 0.000 0.903 149 L HN 0.714 nan 8.230 nan 0.000 0.435 150 S N -0.882 114.920 115.700 0.171 0.000 2.370 150 S HA -0.278 4.192 4.470 0.000 0.000 0.226 150 S C 2.063 176.731 174.600 0.113 0.000 1.033 150 S CA 1.690 59.974 58.200 0.141 0.000 1.011 150 S CB -0.305 62.942 63.200 0.080 0.000 0.852 150 S HN 0.669 nan 8.310 nan 0.000 0.457 151 E N -0.954 119.272 120.200 0.044 0.000 2.072 151 E HA -0.146 4.204 4.350 0.000 0.000 0.191 151 E C 1.740 178.327 176.600 -0.021 0.000 0.985 151 E CA 1.203 57.569 56.400 -0.055 0.000 0.801 151 E CB -0.251 29.337 29.700 -0.187 0.000 0.750 151 E HN 0.749 nan 8.360 nan 0.000 0.452 152 W N 0.292 121.646 121.300 0.091 0.000 2.363 152 W HA -0.067 4.594 4.660 0.000 0.000 0.296 152 W C 2.336 178.951 176.519 0.161 0.000 1.212 152 W CA 0.906 58.324 57.345 0.122 0.000 1.260 152 W CB -0.453 29.087 29.460 0.133 0.000 1.131 152 W HN 0.224 nan 8.180 nan 0.000 0.530 153 G N 0.420 109.471 108.800 0.418 0.000 2.418 153 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 153 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 153 G C 1.384 176.355 174.900 0.119 0.000 1.158 153 G CA 1.052 46.291 45.100 0.231 0.000 0.771 153 G HN 0.212 nan 8.290 nan 0.000 0.545 154 K N -0.051 120.413 120.400 0.106 0.000 2.097 154 K HA -0.007 4.313 4.320 0.000 0.000 0.205 154 K C 2.686 179.326 176.600 0.067 0.000 1.050 154 K CA 0.881 57.203 56.287 0.058 0.000 0.938 154 K CB -0.117 32.400 32.500 0.029 0.000 0.718 154 K HN 0.095 nan 8.250 nan 0.000 0.442 155 R N 0.587 121.146 120.500 0.098 0.000 2.120 155 R HA -0.013 4.327 4.340 0.000 0.000 0.234 155 R C 1.640 178.021 176.300 0.136 0.000 1.123 155 R CA 0.978 57.144 56.100 0.110 0.000 0.975 155 R CB -0.011 30.370 30.300 0.135 0.000 0.866 155 R HN 0.134 nan 8.270 nan 0.000 0.446 156 L N -0.328 120.990 121.223 0.158 0.000 2.640 156 L HA 0.213 4.553 4.340 0.000 0.000 0.230 156 L C 0.052 176.955 176.870 0.055 0.000 1.123 156 L CA -0.195 54.717 54.840 0.119 0.000 0.900 156 L CB 0.376 42.522 42.059 0.145 0.000 1.146 156 L HN 0.030 nan 8.230 nan 0.000 0.484 157 S N 0.826 116.553 115.700 0.045 0.000 3.641 157 S HA -0.165 4.305 4.470 0.000 0.000 0.346 157 S C 0.149 174.744 174.600 -0.009 0.000 1.074 157 S CA 0.543 58.756 58.200 0.022 0.000 1.026 157 S CB -1.666 61.551 63.200 0.028 0.000 0.908 157 S HN 0.336 nan 8.310 nan 0.000 0.479 158 I N 2.545 123.071 120.570 -0.073 0.000 2.377 158 I HA 0.350 4.520 4.170 0.000 0.000 0.293 158 I C -1.901 174.107 176.117 -0.182 0.000 0.987 158 I CA -2.450 58.731 61.300 -0.199 0.000 1.185 158 I CB 1.589 39.251 38.000 -0.564 0.000 1.341 158 I HN -0.072 nan 8.210 nan 0.000 0.455 159 P HA 0.106 nan 4.420 nan 0.000 0.271 159 P C -0.866 176.363 177.300 -0.118 0.000 1.216 159 P CA -0.109 62.919 63.100 -0.120 0.000 0.776 159 P CB 1.307 32.901 31.700 -0.178 0.000 0.881 160 V N 4.691 124.593 119.914 -0.021 0.000 2.407 160 V HA 0.195 4.315 4.120 0.000 0.000 0.291 160 V C 0.483 176.600 176.094 0.037 0.000 1.018 160 V CA -0.840 61.501 62.300 0.068 0.000 0.842 160 V CB 1.440 33.356 31.823 0.155 0.000 0.996 160 V HN 0.396 nan 8.190 nan 0.000 0.426 161 I N 5.929 126.517 120.570 0.030 0.000 2.471 161 I HA 0.338 4.508 4.170 0.000 0.000 0.286 161 I C 0.352 176.489 176.117 0.033 0.000 1.079 161 I CA 0.443 61.750 61.300 0.012 0.000 1.398 161 I CB 0.494 38.489 38.000 -0.007 0.000 1.403 161 I HN 0.906 nan 8.210 nan 0.000 0.530 162 Q N 4.933 124.749 119.800 0.027 0.000 2.534 162 Q HA 0.851 5.191 4.340 0.000 0.000 0.290 162 Q C -0.950 175.066 176.000 0.027 0.000 0.991 162 Q CA -1.148 54.674 55.803 0.031 0.000 0.783 162 Q CB 2.468 31.232 28.738 0.042 0.000 1.470 162 Q HN 0.628 nan 8.270 nan 0.000 0.406 163 G N 0.453 109.271 108.800 0.030 0.000 2.725 163 G HA2 0.684 4.645 3.960 0.000 0.000 0.288 163 G HA3 0.684 4.645 3.960 0.000 0.000 0.288 163 G C -2.918 172.008 174.900 0.044 0.000 1.399 163 G CA -1.424 43.696 45.100 0.033 0.000 0.859 163 G HN 0.463 nan 8.290 nan 0.000 0.479 164 P HA 0.142 nan 4.420 nan 0.000 0.269 164 P C 0.054 177.403 177.300 0.081 0.000 1.215 164 P CA -0.320 62.813 63.100 0.055 0.000 0.780 164 P CB 0.564 32.292 31.700 0.047 0.000 0.898 165 E N 1.616 121.869 120.200 0.088 0.000 2.694 165 E HA 0.026 4.376 4.350 0.000 0.000 0.250 165 E C 0.800 177.498 176.600 0.165 0.000 0.963 165 E CA 0.925 57.402 56.400 0.130 0.000 0.949 165 E CB -0.788 28.971 29.700 0.098 0.000 0.911 165 E HN 0.766 nan 8.360 nan 0.000 0.500 166 G N 3.421 112.411 108.800 0.316 0.000 2.213 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 166 G C 0.384 175.509 174.900 0.375 0.000 0.992 166 G CA 0.123 45.434 45.100 0.351 0.000 0.632 166 G HN 0.665 nan 8.290 nan 0.000 0.511 167 T N 1.926 116.613 114.554 0.221 0.000 2.934 167 T HA 0.326 4.676 4.350 0.000 0.000 0.306 167 T C 0.349 175.114 174.700 0.108 0.000 1.042 167 T CA 0.802 62.978 62.100 0.126 0.000 1.145 167 T CB 0.935 69.843 68.868 0.066 0.000 0.982 167 T HN 0.392 nan 8.240 nan 0.000 0.544 168 D N 4.544 124.989 120.400 0.073 0.000 2.479 168 D HA -0.010 4.630 4.640 0.000 0.000 0.257 168 D C -0.935 175.340 176.300 -0.041 0.000 1.230 168 D CA -1.858 52.157 54.000 0.025 0.000 0.912 168 D CB 0.927 41.734 40.800 0.012 0.000 1.130 168 D HN 0.184 nan 8.370 nan 0.000 0.515 169 P HA -0.115 nan 4.420 nan 0.000 0.219 169 P C 1.040 178.294 177.300 -0.076 0.000 1.150 169 P CA 0.969 63.976 63.100 -0.156 0.000 0.814 169 P CB 0.132 31.658 31.700 -0.291 0.000 0.787 170 A N 0.893 123.679 122.820 -0.056 0.000 1.877 170 A HA -0.059 4.261 4.320 0.000 0.000 0.216 170 A C 2.526 180.122 177.584 0.020 0.000 1.186 170 A CA 2.247 54.275 52.037 -0.015 0.000 0.620 170 A CB -1.577 17.413 19.000 -0.018 0.000 0.822 170 A HN 0.228 nan 8.150 nan 0.000 0.443 171 A N -0.758 122.062 122.820 0.001 0.000 1.933 171 A HA -0.017 4.303 4.320 0.000 0.000 0.218 171 A C 2.133 179.752 177.584 0.058 0.000 1.175 171 A CA 1.688 53.733 52.037 0.012 0.000 0.628 171 A CB -0.577 18.413 19.000 -0.016 0.000 0.814 171 A HN 0.568 nan 8.150 nan 0.000 0.444 172 L N -0.280 120.959 121.223 0.026 0.000 2.017 172 L HA -0.069 4.271 4.340 0.000 0.000 0.208 172 L C 2.762 179.653 176.870 0.035 0.000 1.073 172 L CA 2.100 56.955 54.840 0.025 0.000 0.745 172 L CB -0.689 41.367 42.059 -0.005 0.000 0.894 172 L HN 0.349 nan 8.230 nan 0.000 0.432 173 A N -1.565 121.271 122.820 0.026 0.000 1.940 173 A HA -0.306 4.014 4.320 0.000 0.000 0.219 173 A C 2.295 179.903 177.584 0.039 0.000 1.176 173 A CA 1.904 53.951 52.037 0.017 0.000 0.631 173 A CB -1.177 17.824 19.000 0.002 0.000 0.814 173 A HN 0.628 nan 8.150 nan 0.000 0.446 174 Y N 1.056 121.334 120.300 -0.036 0.000 2.145 174 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 174 Y C 1.831 177.713 175.900 -0.031 0.000 1.145 174 Y CA 2.081 60.162 58.100 -0.032 0.000 1.148 174 Y CB -0.199 38.245 38.460 -0.026 0.000 0.981 174 Y HN 0.349 nan 8.280 nan 0.000 0.507 175 D N 0.032 120.545 120.400 0.188 0.000 2.144 175 D HA -0.162 4.478 4.640 0.000 0.000 0.199 175 D C 2.236 178.521 176.300 -0.024 0.000 0.984 175 D CA 1.429 55.484 54.000 0.093 0.000 0.834 175 D CB -0.526 40.327 40.800 0.089 0.000 0.955 175 D HN 0.486 nan 8.370 nan 0.000 0.465 176 A N 0.299 123.100 122.820 -0.033 0.000 1.898 176 A HA -0.101 4.219 4.320 0.000 0.000 0.216 176 A C 2.456 179.975 177.584 -0.109 0.000 1.181 176 A CA 1.020 53.017 52.037 -0.066 0.000 0.620 176 A CB -0.617 18.356 19.000 -0.045 0.000 0.819 176 A HN 0.143 nan 8.150 nan 0.000 0.442 177 V N 0.136 119.967 119.914 -0.138 0.000 2.358 177 V HA -0.246 3.874 4.120 0.000 0.000 0.246 177 V C 2.679 178.660 176.094 -0.189 0.000 1.047 177 V CA 1.911 64.109 62.300 -0.171 0.000 1.035 177 V CB -0.766 30.933 31.823 -0.208 0.000 0.658 177 V HN 0.534 nan 8.190 nan 0.000 0.452 178 Q N -0.025 119.629 119.800 -0.245 0.000 2.124 178 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 178 Q C 2.430 178.367 176.000 -0.104 0.000 0.977 178 Q CA 1.939 57.625 55.803 -0.195 0.000 0.850 178 Q CB -0.572 28.048 28.738 -0.196 0.000 0.901 178 Q HN 0.665 nan 8.270 nan 0.000 0.429 179 A N 1.031 123.794 122.820 -0.095 0.000 1.897 179 A HA -0.129 4.191 4.320 0.000 0.000 0.215 179 A C 2.101 179.637 177.584 -0.080 0.000 1.181 179 A CA 1.370 53.359 52.037 -0.080 0.000 0.620 179 A CB -0.562 18.378 19.000 -0.099 0.000 0.821 179 A HN 0.397 nan 8.150 nan 0.000 0.443 180 M N -0.405 119.134 119.600 -0.102 0.000 2.080 180 M HA -0.229 4.251 4.480 0.000 0.000 0.260 180 M C 1.940 178.258 176.300 0.029 0.000 1.068 180 M CA 2.201 57.473 55.300 -0.047 0.000 1.109 180 M CB -0.264 32.297 32.600 -0.065 0.000 1.342 180 M HN 0.358 nan 8.290 nan 0.000 0.405 181 K N 0.225 120.610 120.400 -0.025 0.000 2.001 181 K HA -0.062 4.258 4.320 0.000 0.000 0.208 181 K C 2.059 178.660 176.600 0.002 0.000 1.048 181 K CA 1.528 57.803 56.287 -0.021 0.000 0.932 181 K CB -0.356 32.109 32.500 -0.059 0.000 0.715 181 K HN 0.473 nan 8.250 nan 0.000 0.437 182 A N 1.323 124.141 122.820 -0.004 0.000 1.972 182 A HA -0.150 4.170 4.320 0.000 0.000 0.219 182 A C 1.784 179.392 177.584 0.040 0.000 1.169 182 A CA 1.376 53.418 52.037 0.009 0.000 0.635 182 A CB -0.265 18.735 19.000 -0.001 0.000 0.810 182 A HN 0.217 nan 8.150 nan 0.000 0.446 183 R N -1.605 118.948 120.500 0.088 0.000 2.362 183 R HA 0.290 4.630 4.340 0.000 0.000 0.227 183 R C 0.936 177.343 176.300 0.180 0.000 0.905 183 R CA 0.453 56.652 56.100 0.164 0.000 1.067 183 R CB 0.170 30.618 30.300 0.248 0.000 1.078 183 R HN 0.612 nan 8.270 nan 0.000 0.516 184 G N 1.021 109.891 108.800 0.116 0.000 2.225 184 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 184 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 184 G C -0.482 174.407 174.900 -0.019 0.000 1.060 184 G CA -0.186 44.931 45.100 0.027 0.000 0.833 184 G HN 0.241 nan 8.290 nan 0.000 0.498 185 Y N 0.475 120.748 120.300 -0.044 0.000 2.309 185 Y HA 0.318 4.869 4.550 0.000 0.000 0.327 185 Y C 1.628 177.492 175.900 -0.059 0.000 1.172 185 Y CA -0.267 57.805 58.100 -0.046 0.000 1.280 185 Y CB 0.838 39.269 38.460 -0.049 0.000 1.234 185 Y HN 0.151 nan 8.280 nan 0.000 0.512 186 D N 1.844 122.251 120.400 0.011 0.000 2.162 186 D HA 0.022 4.662 4.640 0.000 0.000 0.203 186 D C -0.111 176.158 176.300 -0.051 0.000 0.967 186 D CA 1.327 55.313 54.000 -0.023 0.000 0.840 186 D CB 0.482 41.263 40.800 -0.032 0.000 0.972 186 D HN 0.299 nan 8.370 nan 0.000 0.482 187 L N 0.584 121.789 121.223 -0.029 0.000 2.482 187 L HA 0.356 4.696 4.340 0.000 0.000 0.263 187 L C -1.511 175.269 176.870 -0.150 0.000 0.957 187 L CA -0.913 53.813 54.840 -0.189 0.000 0.836 187 L CB 3.018 44.900 42.059 -0.295 0.000 1.324 187 L HN -0.150 nan 8.230 nan 0.000 0.406 188 L N 2.623 123.668 121.223 -0.298 0.000 2.356 188 L HA 0.602 4.942 4.340 0.000 0.000 0.277 188 L C -1.537 175.121 176.870 -0.354 0.000 0.996 188 L CA 0.145 54.876 54.840 -0.181 0.000 0.822 188 L CB 1.468 43.448 42.059 -0.131 0.000 1.256 188 L HN 0.248 nan 8.230 nan 0.000 0.413 189 F N 5.050 125.034 119.950 0.057 0.000 2.385 189 F HA 0.475 5.002 4.527 0.000 0.000 0.360 189 F C 0.086 175.864 175.800 -0.038 0.000 1.122 189 F CA -0.642 57.346 58.000 -0.021 0.000 1.090 189 F CB 1.617 40.608 39.000 -0.014 0.000 1.150 189 F HN 0.132 nan 8.300 nan 0.000 0.472 190 V N 3.491 123.433 119.914 0.047 0.000 2.334 190 V HA 0.113 4.233 4.120 0.000 0.000 0.267 190 V C 0.012 176.108 176.094 0.004 0.000 1.040 190 V CA -0.623 61.685 62.300 0.013 0.000 0.866 190 V CB 0.833 32.638 31.823 -0.031 0.000 1.019 190 V HN 0.565 nan 8.190 nan 0.000 0.468 191 D N 3.893 124.286 120.400 -0.012 0.000 2.344 191 D HA 0.482 5.122 4.640 0.000 0.000 0.244 191 D C 0.269 176.550 176.300 -0.032 0.000 1.134 191 D CA 0.231 54.210 54.000 -0.036 0.000 0.930 191 D CB 1.523 42.287 40.800 -0.060 0.000 1.175 191 D HN 0.714 nan 8.370 nan 0.000 0.437 192 T N -1.192 113.346 114.554 -0.026 0.000 2.883 192 T HA 0.745 5.095 4.350 0.000 0.000 0.296 192 T C -0.207 174.485 174.700 -0.013 0.000 1.117 192 T CA -0.835 61.249 62.100 -0.027 0.000 1.006 192 T CB 1.077 69.951 68.868 0.009 0.000 1.191 192 T HN 0.445 nan 8.240 nan 0.000 0.508 193 A N -0.131 122.670 122.820 -0.032 0.000 2.507 193 A HA 0.581 4.901 4.320 0.000 0.000 0.235 193 A C 1.262 178.894 177.584 0.079 0.000 1.070 193 A CA 0.121 52.164 52.037 0.010 0.000 0.768 193 A CB -0.569 18.424 19.000 -0.011 0.000 1.011 193 A HN 1.607 nan 8.150 nan 0.000 0.502 194 G N 0.531 109.391 108.800 0.100 0.000 3.443 194 G HA2 0.235 4.195 3.960 0.000 0.000 0.252 194 G HA3 0.235 4.195 3.960 0.000 0.000 0.252 194 G C 0.375 175.354 174.900 0.131 0.000 1.015 194 G CA -0.417 44.765 45.100 0.138 0.000 0.891 194 G HN 0.637 nan 8.290 nan 0.000 0.510 195 R N 0.945 121.514 120.500 0.114 0.000 2.234 195 R HA 0.361 4.701 4.340 0.000 0.000 0.324 195 R C 0.762 177.079 176.300 0.028 0.000 1.054 195 R CA -0.388 55.771 56.100 0.099 0.000 0.912 195 R CB 1.301 31.674 30.300 0.121 0.000 1.030 195 R HN 0.120 nan 8.270 nan 0.000 0.455 196 L N 2.349 123.531 121.223 -0.068 0.000 2.478 196 L HA -0.034 4.307 4.340 0.000 0.000 0.223 196 L C 0.314 176.828 176.870 -0.594 0.000 1.140 196 L CA 0.962 55.586 54.840 -0.360 0.000 0.842 196 L CB -0.107 41.635 42.059 -0.529 0.000 0.953 196 L HN 0.640 nan 8.230 nan 0.000 0.452 197 H N -1.603 117.489 119.070 0.037 0.000 2.591 197 H HA 0.197 4.753 4.556 0.000 0.000 0.241 197 H C 0.471 175.808 175.328 0.015 0.000 1.292 197 H CA -0.353 55.707 56.048 0.021 0.000 1.022 197 H CB 0.162 29.934 29.762 0.016 0.000 1.875 197 H HN 0.046 nan 8.280 nan 0.000 0.570 198 T N -2.556 112.038 114.554 0.066 0.000 2.889 198 T HA 0.162 4.512 4.350 0.000 0.000 0.278 198 T C 1.460 176.139 174.700 -0.035 0.000 0.995 198 T CA -1.005 61.113 62.100 0.031 0.000 0.966 198 T CB 1.445 70.350 68.868 0.061 0.000 1.237 198 T HN 0.465 nan 8.240 nan 0.000 0.591 199 K N -0.714 119.598 120.400 -0.147 0.000 2.442 199 K HA -0.044 4.276 4.320 0.000 0.000 0.198 199 K C 0.110 176.503 176.600 -0.345 0.000 1.042 199 K CA 0.670 56.793 56.287 -0.272 0.000 0.958 199 K CB -0.279 31.978 32.500 -0.405 0.000 0.766 199 K HN 0.564 nan 8.250 nan 0.000 0.474 200 H N 1.396 120.481 119.070 0.026 0.000 2.638 200 H HA 0.156 4.712 4.556 0.000 0.000 0.317 200 H C -1.105 174.253 175.328 0.050 0.000 1.006 200 H CA -1.453 54.630 56.048 0.058 0.000 1.222 200 H CB 1.015 30.865 29.762 0.146 0.000 1.419 200 H HN 0.155 nan 8.280 nan 0.000 0.489 201 N N 2.411 121.187 118.700 0.126 0.000 2.301 201 N HA -0.128 4.612 4.740 0.000 0.000 0.267 201 N C 1.255 176.791 175.510 0.044 0.000 1.304 201 N CA -0.153 52.926 53.050 0.049 0.000 0.851 201 N CB 0.598 39.099 38.487 0.023 0.000 1.070 201 N HN 0.466 nan 8.380 nan 0.000 0.483 202 L N 4.871 126.089 121.223 -0.008 0.000 1.994 202 L HA -0.113 4.227 4.340 0.000 0.000 0.208 202 L C 1.741 178.577 176.870 -0.057 0.000 1.071 202 L CA 1.689 56.516 54.840 -0.022 0.000 0.745 202 L CB -0.369 41.652 42.059 -0.062 0.000 0.892 202 L HN 0.723 nan 8.230 nan 0.000 0.431 203 M N -0.494 119.034 119.600 -0.121 0.000 2.149 203 M HA -0.161 4.319 4.480 0.000 0.000 0.261 203 M C 2.124 178.395 176.300 -0.049 0.000 1.064 203 M CA 1.397 56.624 55.300 -0.121 0.000 1.102 203 M CB -1.365 31.144 32.600 -0.151 0.000 1.369 203 M HN 0.337 nan 8.290 nan 0.000 0.408 204 E N -0.085 120.098 120.200 -0.027 0.000 2.110 204 E HA -0.212 4.138 4.350 0.000 0.000 0.193 204 E C 1.940 178.542 176.600 0.002 0.000 0.988 204 E CA 1.058 57.455 56.400 -0.005 0.000 0.804 204 E CB -0.293 29.413 29.700 0.010 0.000 0.745 204 E HN 0.654 nan 8.360 nan 0.000 0.458 205 E N 0.990 121.195 120.200 0.009 0.000 2.072 205 E HA -0.139 4.211 4.350 0.000 0.000 0.191 205 E C 2.325 178.919 176.600 -0.011 0.000 0.985 205 E CA 0.490 56.890 56.400 -0.000 0.000 0.801 205 E CB 0.023 29.730 29.700 0.012 0.000 0.750 205 E HN 0.159 nan 8.360 nan 0.000 0.452 206 L N 0.609 121.833 121.223 0.002 0.000 2.046 206 L HA -0.195 4.145 4.340 0.000 0.000 0.208 206 L C 2.600 179.478 176.870 0.014 0.000 1.077 206 L CA 1.383 56.235 54.840 0.020 0.000 0.747 206 L CB -0.365 41.730 42.059 0.060 0.000 0.896 206 L HN 0.067 nan 8.230 nan 0.000 0.432 207 K N 0.120 120.524 120.400 0.007 0.000 2.097 207 K HA -0.225 4.095 4.320 0.000 0.000 0.206 207 K C 2.173 178.775 176.600 0.002 0.000 1.049 207 K CA 1.276 57.566 56.287 0.006 0.000 0.933 207 K CB -0.110 32.390 32.500 -0.001 0.000 0.717 207 K HN 0.176 nan 8.250 nan 0.000 0.442 208 K N 0.930 121.328 120.400 -0.003 0.000 2.097 208 K HA -0.115 4.205 4.320 0.000 0.000 0.206 208 K C 1.945 178.542 176.600 -0.005 0.000 1.049 208 K CA 0.982 57.265 56.287 -0.006 0.000 0.933 208 K CB 0.116 32.609 32.500 -0.012 0.000 0.717 208 K HN -0.073 nan 8.250 nan 0.000 0.442 209 V N 1.482 121.390 119.914 -0.011 0.000 2.358 209 V HA -0.232 3.888 4.120 0.000 0.000 0.246 209 V C 2.344 178.438 176.094 -0.001 0.000 1.047 209 V CA 1.816 64.110 62.300 -0.011 0.000 1.035 209 V CB -0.406 31.402 31.823 -0.024 0.000 0.658 209 V HN 0.378 nan 8.190 nan 0.000 0.452 210 K N 0.016 120.416 120.400 0.001 0.000 2.057 210 K HA -0.223 4.097 4.320 0.000 0.000 0.207 210 K C 2.380 178.983 176.600 0.004 0.000 1.049 210 K CA 1.611 57.898 56.287 -0.001 0.000 0.931 210 K CB -0.109 32.395 32.500 0.006 0.000 0.714 210 K HN 0.246 nan 8.250 nan 0.000 0.440 211 R N -0.138 120.368 120.500 0.010 0.000 2.096 211 R HA -0.094 4.246 4.340 0.000 0.000 0.235 211 R C 2.198 178.520 176.300 0.037 0.000 1.127 211 R CA 1.492 57.602 56.100 0.016 0.000 0.968 211 R CB -0.244 30.063 30.300 0.012 0.000 0.861 211 R HN 0.301 nan 8.270 nan 0.000 0.440 212 A N 0.534 123.382 122.820 0.047 0.000 1.898 212 A HA -0.118 4.202 4.320 0.000 0.000 0.216 212 A C 2.095 179.749 177.584 0.116 0.000 1.181 212 A CA 1.165 53.267 52.037 0.108 0.000 0.620 212 A CB -0.460 18.599 19.000 0.097 0.000 0.819 212 A HN 0.250 nan 8.150 nan 0.000 0.442 213 I N -0.120 120.472 120.570 0.036 0.000 2.163 213 I HA -0.320 3.850 4.170 0.000 0.000 0.243 213 I C 2.963 179.064 176.117 -0.027 0.000 1.085 213 I CA 1.231 62.519 61.300 -0.020 0.000 1.347 213 I CB -0.358 37.616 38.000 -0.042 0.000 1.044 213 I HN 0.365 nan 8.210 nan 0.000 0.408 214 A N 0.448 123.265 122.820 -0.005 0.000 1.972 214 A HA -0.251 4.069 4.320 0.000 0.000 0.219 214 A C 2.388 179.979 177.584 0.013 0.000 1.169 214 A CA 1.766 53.799 52.037 -0.006 0.000 0.635 214 A CB -0.507 18.494 19.000 0.000 0.000 0.810 214 A HN 0.381 nan 8.150 nan 0.000 0.446 215 K N -0.319 120.118 120.400 0.061 0.000 2.097 215 K HA -0.041 4.279 4.320 0.000 0.000 0.205 215 K C 2.023 178.688 176.600 0.109 0.000 1.050 215 K CA 1.144 57.502 56.287 0.118 0.000 0.938 215 K CB -0.262 32.355 32.500 0.195 0.000 0.718 215 K HN 0.371 nan 8.250 nan 0.000 0.442 216 A N 0.297 123.104 122.820 -0.023 0.000 1.970 216 A HA -0.058 4.262 4.320 0.000 0.000 0.216 216 A C 0.528 178.009 177.584 -0.171 0.000 1.170 216 A CA 1.107 52.957 52.037 -0.312 0.000 0.645 216 A CB 0.170 18.778 19.000 -0.654 0.000 0.816 216 A HN 0.387 nan 8.150 nan 0.000 0.447 217 D N -2.118 118.218 120.400 -0.107 0.000 2.323 217 D HA 0.305 4.945 4.640 0.000 0.000 0.242 217 D C -2.500 173.769 176.300 -0.051 0.000 1.347 217 D CA -1.526 52.425 54.000 -0.080 0.000 0.988 217 D CB 1.380 42.121 40.800 -0.099 0.000 1.314 217 D HN -0.145 nan 8.370 nan 0.000 0.564 218 P HA -0.149 nan 4.420 nan 0.000 0.219 218 P C 0.839 178.124 177.300 -0.024 0.000 1.145 218 P CA 1.084 64.172 63.100 -0.020 0.000 0.813 218 P CB 0.467 32.159 31.700 -0.013 0.000 0.771 219 E N -1.241 118.940 120.200 -0.033 0.000 2.447 219 E HA 0.039 4.389 4.350 0.000 0.000 0.195 219 E C 0.532 177.106 176.600 -0.044 0.000 1.028 219 E CA 0.568 56.948 56.400 -0.033 0.000 0.876 219 E CB 0.125 29.805 29.700 -0.035 0.000 0.885 219 E HN 0.414 nan 8.360 nan 0.000 0.500 220 E N 1.571 121.737 120.200 -0.056 0.000 2.250 220 E HA 0.298 4.648 4.350 0.000 0.000 0.265 220 E C -2.277 174.286 176.600 -0.061 0.000 1.033 220 E CA -2.260 54.096 56.400 -0.074 0.000 0.888 220 E CB 1.104 30.746 29.700 -0.096 0.000 1.151 220 E HN -0.056 nan 8.360 nan 0.000 0.412 221 P HA 0.257 nan 4.420 nan 0.000 0.290 221 P C -0.194 177.045 177.300 -0.101 0.000 1.276 221 P CA -0.326 62.707 63.100 -0.111 0.000 0.808 221 P CB 1.160 32.784 31.700 -0.126 0.000 0.966 222 K N 0.960 121.287 120.400 -0.121 0.000 2.459 222 K HA 0.083 4.403 4.320 0.000 0.000 0.193 222 K C 0.428 176.975 176.600 -0.089 0.000 1.030 222 K CA 0.628 56.865 56.287 -0.084 0.000 1.026 222 K CB 0.394 32.851 32.500 -0.072 0.000 0.809 222 K HN 0.505 nan 8.250 nan 0.000 0.504 223 E N 0.744 120.830 120.200 -0.189 0.000 2.272 223 E HA 0.268 4.618 4.350 0.000 0.000 0.269 223 E C -1.236 175.192 176.600 -0.286 0.000 0.877 223 E CA -0.652 55.594 56.400 -0.255 0.000 0.755 223 E CB 2.739 32.073 29.700 -0.610 0.000 1.192 223 E HN -0.257 nan 8.360 nan 0.000 0.422 224 V N 2.953 122.805 119.914 -0.104 0.000 2.380 224 V HA 0.322 4.442 4.120 0.000 0.000 0.286 224 V C -1.126 175.091 176.094 0.205 0.000 1.015 224 V CA -0.841 61.451 62.300 -0.013 0.000 0.834 224 V CB 0.961 32.821 31.823 0.063 0.000 1.009 224 V HN 0.513 nan 8.190 nan 0.000 0.428 225 W N 5.130 126.441 121.300 0.018 0.000 2.475 225 W HA 0.661 5.321 4.660 0.000 0.000 0.317 225 W C -0.409 176.073 176.519 -0.062 0.000 1.046 225 W CA -1.631 55.713 57.345 -0.001 0.000 1.215 225 W CB 1.708 31.199 29.460 0.051 0.000 1.335 225 W HN 0.425 nan 8.180 nan 0.000 0.471 226 L N 4.247 125.532 121.223 0.102 0.000 2.289 226 L HA 0.596 4.936 4.340 0.000 0.000 0.285 226 L C -0.653 176.156 176.870 -0.102 0.000 1.049 226 L CA -0.408 54.374 54.840 -0.096 0.000 0.804 226 L CB 1.072 43.025 42.059 -0.177 0.000 1.195 226 L HN 0.101 nan 8.230 nan 0.000 0.428 227 V N 6.690 126.521 119.914 -0.139 0.000 2.407 227 V HA 0.434 4.554 4.120 0.000 0.000 0.278 227 V C 0.158 176.165 176.094 -0.146 0.000 1.037 227 V CA -0.434 61.792 62.300 -0.122 0.000 0.900 227 V CB 1.163 32.922 31.823 -0.105 0.000 0.983 227 V HN 0.639 nan 8.190 nan 0.000 0.459 228 L N 3.604 124.755 121.223 -0.120 0.000 2.381 228 L HA 0.569 4.909 4.340 0.000 0.000 0.268 228 L C -0.715 176.113 176.870 -0.071 0.000 0.997 228 L CA -0.599 54.182 54.840 -0.097 0.000 0.818 228 L CB 2.421 44.420 42.059 -0.099 0.000 1.310 228 L HN 0.574 nan 8.230 nan 0.000 0.416 229 D N 1.464 121.835 120.400 -0.047 0.000 2.232 229 D HA 0.327 4.967 4.640 0.000 0.000 0.242 229 D C 0.549 176.836 176.300 -0.021 0.000 1.093 229 D CA -0.149 53.833 54.000 -0.030 0.000 0.845 229 D CB 2.368 43.158 40.800 -0.017 0.000 1.124 229 D HN 0.637 nan 8.370 nan 0.000 0.467 230 A N 3.652 126.463 122.820 -0.015 0.000 1.930 230 A HA -0.101 4.219 4.320 0.000 0.000 0.217 230 A C 2.290 179.878 177.584 0.007 0.000 1.175 230 A CA 1.025 53.060 52.037 -0.003 0.000 0.627 230 A CB -0.529 18.480 19.000 0.014 0.000 0.815 230 A HN 0.537 nan 8.150 nan 0.000 0.443 231 V N -0.125 119.794 119.914 0.008 0.000 2.439 231 V HA -0.273 3.847 4.120 0.000 0.000 0.253 231 V C 2.651 178.752 176.094 0.011 0.000 1.074 231 V CA 2.483 64.789 62.300 0.010 0.000 1.076 231 V CB -1.172 30.656 31.823 0.010 0.000 0.664 231 V HN 0.618 nan 8.190 nan 0.000 0.461 232 T N -1.342 113.218 114.554 0.009 0.000 2.904 232 T HA 0.266 4.616 4.350 0.000 0.000 0.267 232 T C 1.209 175.917 174.700 0.013 0.000 1.059 232 T CA 1.201 63.309 62.100 0.013 0.000 1.137 232 T CB -0.202 68.673 68.868 0.012 0.000 0.879 232 T HN 0.897 nan 8.240 nan 0.000 0.467 233 G N 1.607 110.412 108.800 0.009 0.000 2.498 233 G HA2 -0.280 3.680 3.960 0.000 0.000 0.245 233 G HA3 -0.280 3.680 3.960 0.000 0.000 0.245 233 G C 0.556 175.462 174.900 0.010 0.000 1.204 233 G CA 0.259 45.366 45.100 0.011 0.000 0.933 233 G HN 0.408 nan 8.290 nan 0.000 0.574 234 Q N 1.371 121.179 119.800 0.014 0.000 2.515 234 Q HA -0.022 4.318 4.340 0.000 0.000 0.212 234 Q C 1.708 177.721 176.000 0.021 0.000 0.970 234 Q CA 1.751 57.563 55.803 0.015 0.000 0.941 234 Q CB -0.546 28.202 28.738 0.016 0.000 0.998 234 Q HN 0.822 nan 8.270 nan 0.000 0.518 235 N N 0.718 119.432 118.700 0.023 0.000 2.207 235 N HA -0.066 4.674 4.740 0.000 0.000 0.182 235 N C 1.588 177.123 175.510 0.041 0.000 1.020 235 N CA 0.829 53.899 53.050 0.033 0.000 0.858 235 N CB -0.095 38.411 38.487 0.033 0.000 0.991 235 N HN 0.366 nan 8.380 nan 0.000 0.427 236 G N 0.597 109.417 108.800 0.033 0.000 2.882 236 G HA2 -0.043 3.917 3.960 0.000 0.000 0.206 236 G HA3 -0.043 3.917 3.960 0.000 0.000 0.206 236 G C 1.170 176.096 174.900 0.043 0.000 1.155 236 G CA -0.067 45.057 45.100 0.040 0.000 0.800 236 G HN 0.223 nan 8.290 nan 0.000 0.524 237 L N -0.030 121.216 121.223 0.039 0.000 2.221 237 L HA 0.257 4.597 4.340 0.000 0.000 0.202 237 L C 2.457 179.364 176.870 0.063 0.000 1.074 237 L CA 1.301 56.164 54.840 0.038 0.000 0.795 237 L CB -0.167 41.906 42.059 0.022 0.000 0.960 237 L HN 0.141 nan 8.230 nan 0.000 0.458 238 E N -0.789 119.448 120.200 0.061 0.000 2.110 238 E HA -0.259 4.091 4.350 0.000 0.000 0.193 238 E C 2.069 178.721 176.600 0.087 0.000 0.988 238 E CA 1.130 57.568 56.400 0.064 0.000 0.804 238 E CB -0.305 29.427 29.700 0.052 0.000 0.745 238 E HN 0.365 nan 8.360 nan 0.000 0.458 239 Q N 0.374 120.243 119.800 0.115 0.000 2.083 239 Q HA 0.070 4.410 4.340 0.000 0.000 0.198 239 Q C 2.053 178.230 176.000 0.295 0.000 0.969 239 Q CA 1.626 57.532 55.803 0.172 0.000 0.838 239 Q CB -0.526 28.344 28.738 0.220 0.000 0.900 239 Q HN 0.280 nan 8.270 nan 0.000 0.436 240 A N 0.733 123.701 122.820 0.247 0.000 1.948 240 A HA -0.267 4.053 4.320 0.000 0.000 0.220 240 A C 1.912 179.645 177.584 0.249 0.000 1.177 240 A CA 1.905 54.089 52.037 0.245 0.000 0.636 240 A CB -0.508 18.538 19.000 0.076 0.000 0.815 240 A HN 0.414 nan 8.150 nan 0.000 0.449 241 K N -0.194 120.310 120.400 0.174 0.000 2.103 241 K HA -0.158 4.162 4.320 0.000 0.000 0.207 241 K C 2.014 178.704 176.600 0.151 0.000 1.048 241 K CA 1.616 58.001 56.287 0.164 0.000 0.930 241 K CB -0.171 32.391 32.500 0.104 0.000 0.716 241 K HN 0.464 nan 8.250 nan 0.000 0.444 242 K N 0.080 120.542 120.400 0.103 0.000 2.057 242 K HA -0.076 4.244 4.320 0.000 0.000 0.206 242 K C 2.019 178.615 176.600 -0.007 0.000 1.050 242 K CA 1.279 57.565 56.287 -0.002 0.000 0.935 242 K CB -0.151 32.279 32.500 -0.116 0.000 0.715 242 K HN 0.035 nan 8.250 nan 0.000 0.439 243 F N 0.295 120.284 119.950 0.064 0.000 2.146 243 F HA -0.192 4.335 4.527 0.000 0.000 0.298 243 F C 2.611 178.486 175.800 0.125 0.000 1.096 243 F CA 1.473 59.515 58.000 0.070 0.000 1.275 243 F CB -0.480 38.557 39.000 0.061 0.000 1.008 243 F HN 0.170 nan 8.300 nan 0.000 0.480 244 H N 0.328 119.522 119.070 0.207 0.000 2.353 244 H HA -0.166 4.390 4.556 0.000 0.000 0.300 244 H C 2.110 177.483 175.328 0.075 0.000 1.090 244 H CA 2.038 58.159 56.048 0.122 0.000 1.327 244 H CB -0.381 29.436 29.762 0.092 0.000 1.383 244 H HN 0.378 nan 8.280 nan 0.000 0.508 245 E N -0.688 119.538 120.200 0.043 0.000 2.204 245 E HA -0.097 4.253 4.350 0.000 0.000 0.194 245 E C 2.009 178.590 176.600 -0.032 0.000 0.989 245 E CA 0.774 57.140 56.400 -0.056 0.000 0.824 245 E CB -0.064 29.620 29.700 -0.027 0.000 0.756 245 E HN 0.547 nan 8.360 nan 0.000 0.477 246 A N 0.141 122.965 122.820 0.007 0.000 1.911 246 A HA -0.005 4.315 4.320 0.000 0.000 0.212 246 A C 1.991 179.591 177.584 0.027 0.000 1.189 246 A CA 1.111 53.148 52.037 -0.001 0.000 0.639 246 A CB 0.202 19.186 19.000 -0.027 0.000 0.839 246 A HN 0.263 nan 8.150 nan 0.000 0.449 247 V N -4.546 115.415 119.914 0.079 0.000 3.432 247 V HA 0.559 4.679 4.120 0.000 0.000 0.298 247 V C 0.941 177.097 176.094 0.103 0.000 1.464 247 V CA 0.067 62.418 62.300 0.086 0.000 1.046 247 V CB -0.757 31.131 31.823 0.109 0.000 0.887 247 V HN 1.535 nan 8.190 nan 0.000 0.441 248 G N 2.166 111.048 108.800 0.137 0.000 2.587 248 G HA2 -0.183 3.777 3.960 0.000 0.000 0.245 248 G HA3 -0.183 3.777 3.960 0.000 0.000 0.245 248 G C -0.440 174.629 174.900 0.281 0.000 0.959 248 G CA 0.133 45.343 45.100 0.183 0.000 1.268 248 G HN 0.596 nan 8.290 nan 0.000 0.448 249 L N 0.941 122.433 121.223 0.448 0.000 2.467 249 L HA 0.480 4.820 4.340 0.000 0.000 0.270 249 L C 1.813 178.789 176.870 0.176 0.000 1.205 249 L CA 0.390 55.352 54.840 0.205 0.000 0.828 249 L CB 0.683 42.730 42.059 -0.020 0.000 1.101 249 L HN 0.697 nan 8.230 nan 0.000 0.479 250 T N -2.699 111.975 114.554 0.200 0.000 3.040 250 T HA 0.451 4.801 4.350 0.000 0.000 0.266 250 T C 0.386 175.210 174.700 0.206 0.000 1.005 250 T CA 0.123 62.346 62.100 0.205 0.000 0.906 250 T CB 0.621 69.632 68.868 0.239 0.000 1.082 250 T HN 0.834 nan 8.240 nan 0.000 0.531 251 G N 0.176 109.086 108.800 0.184 0.000 2.489 251 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 251 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 251 G C -2.200 172.625 174.900 -0.124 0.000 1.487 251 G CA -0.568 44.498 45.100 -0.057 0.000 0.795 251 G HN 0.258 nan 8.290 nan 0.000 0.513 252 V N 0.743 120.502 119.914 -0.258 0.000 2.709 252 V HA 0.600 4.720 4.120 0.000 0.000 0.308 252 V C -0.339 175.590 176.094 -0.275 0.000 1.062 252 V CA -0.645 61.518 62.300 -0.227 0.000 0.901 252 V CB 1.831 33.521 31.823 -0.221 0.000 1.003 252 V HN 0.675 nan 8.190 nan 0.000 0.425 253 I N 4.084 124.539 120.570 -0.192 0.000 2.378 253 I HA 0.484 4.654 4.170 0.000 0.000 0.291 253 I C -0.740 175.291 176.117 -0.142 0.000 0.992 253 I CA -0.797 60.410 61.300 -0.153 0.000 1.154 253 I CB 2.035 39.974 38.000 -0.102 0.000 1.315 253 I HN 0.273 nan 8.210 nan 0.000 0.448 254 V N 5.221 125.047 119.914 -0.146 0.000 2.357 254 V HA 0.360 4.480 4.120 0.000 0.000 0.284 254 V C 0.416 176.471 176.094 -0.066 0.000 1.018 254 V CA -0.495 61.734 62.300 -0.119 0.000 0.841 254 V CB 1.504 33.231 31.823 -0.160 0.000 0.991 254 V HN 0.860 nan 8.190 nan 0.000 0.437 255 T N 1.129 115.650 114.554 -0.055 0.000 2.944 255 T HA 0.538 4.888 4.350 0.000 0.000 0.284 255 T C 0.172 174.863 174.700 -0.015 0.000 1.010 255 T CA -0.775 61.303 62.100 -0.036 0.000 1.025 255 T CB 1.127 69.964 68.868 -0.051 0.000 1.079 255 T HN 0.638 nan 8.240 nan 0.000 0.516 256 K N 0.187 120.585 120.400 -0.004 0.000 3.071 256 K HA -0.146 4.174 4.320 0.000 0.000 0.265 256 K C 0.966 177.578 176.600 0.020 0.000 1.060 256 K CA 0.349 56.640 56.287 0.006 0.000 0.767 256 K CB -1.832 30.669 32.500 0.001 0.000 1.241 256 K HN 0.610 nan 8.250 nan 0.000 0.486 257 L N 0.685 121.930 121.223 0.037 0.000 2.131 257 L HA -0.204 4.136 4.340 0.000 0.000 0.210 257 L C 2.332 179.228 176.870 0.042 0.000 1.092 257 L CA 1.828 56.704 54.840 0.060 0.000 0.759 257 L CB -0.367 41.762 42.059 0.116 0.000 0.903 257 L HN 0.419 nan 8.230 nan 0.000 0.435 258 D N -0.717 119.700 120.400 0.029 0.000 2.310 258 D HA -0.121 4.519 4.640 0.000 0.000 0.212 258 D C 1.709 178.014 176.300 0.009 0.000 0.965 258 D CA 1.181 55.189 54.000 0.013 0.000 0.879 258 D CB -0.170 40.636 40.800 0.009 0.000 0.921 258 D HN 0.306 nan 8.370 nan 0.000 0.510 259 G N -0.383 108.425 108.800 0.013 0.000 3.284 259 G HA2 0.118 4.078 3.960 0.000 0.000 0.236 259 G HA3 0.118 4.078 3.960 0.000 0.000 0.236 259 G C 0.241 175.148 174.900 0.011 0.000 1.158 259 G CA 0.090 45.196 45.100 0.010 0.000 0.774 259 G HN 0.387 nan 8.290 nan 0.000 0.545 260 T N -1.962 112.600 114.554 0.014 0.000 2.883 260 T HA 0.544 4.894 4.350 0.000 0.000 0.301 260 T C 0.348 175.057 174.700 0.014 0.000 1.158 260 T CA 0.304 62.413 62.100 0.015 0.000 1.007 260 T CB 1.670 70.549 68.868 0.020 0.000 1.186 260 T HN 0.143 nan 8.240 nan 0.000 0.499 261 A N 2.168 124.995 122.820 0.012 0.000 2.345 261 A HA 0.337 4.658 4.320 0.000 0.000 0.225 261 A C 0.988 178.583 177.584 0.018 0.000 1.243 261 A CA -0.037 52.005 52.037 0.009 0.000 0.875 261 A CB -0.039 18.962 19.000 0.003 0.000 0.929 261 A HN 0.519 nan 8.150 nan 0.000 0.502 262 K N 0.032 120.449 120.400 0.028 0.000 2.699 262 K HA 0.193 4.513 4.320 0.000 0.000 0.210 262 K C 1.273 177.912 176.600 0.064 0.000 1.076 262 K CA 0.391 56.701 56.287 0.039 0.000 1.109 262 K CB -0.018 32.499 32.500 0.029 0.000 0.862 262 K HN 0.294 nan 8.250 nan 0.000 0.470 263 G N 0.489 109.340 108.800 0.085 0.000 2.559 263 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 263 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 263 G C 1.281 176.333 174.900 0.254 0.000 1.126 263 G CA 0.652 45.851 45.100 0.165 0.000 0.778 263 G HN 0.420 nan 8.290 nan 0.000 0.543 264 G N 0.003 108.903 108.800 0.168 0.000 2.776 264 G HA2 -0.019 3.941 3.960 0.000 0.000 0.209 264 G HA3 -0.019 3.941 3.960 0.000 0.000 0.209 264 G C 1.482 176.459 174.900 0.128 0.000 1.145 264 G CA 0.615 45.826 45.100 0.185 0.000 0.791 264 G HN 0.325 nan 8.290 nan 0.000 0.530 265 V N 0.710 120.675 119.914 0.084 0.000 2.867 265 V HA -0.053 4.067 4.120 0.000 0.000 0.260 265 V C 2.618 178.701 176.094 -0.018 0.000 1.099 265 V CA 1.102 63.418 62.300 0.028 0.000 1.122 265 V CB -0.220 31.611 31.823 0.013 0.000 0.708 265 V HN 0.458 nan 8.190 nan 0.000 0.490 266 L N -0.819 120.378 121.223 -0.043 0.000 2.191 266 L HA -0.189 4.151 4.340 0.000 0.000 0.212 266 L C 2.323 179.114 176.870 -0.133 0.000 1.103 266 L CA 1.685 56.413 54.840 -0.187 0.000 0.769 266 L CB -0.590 41.202 42.059 -0.446 0.000 0.908 266 L HN 0.321 nan 8.230 nan 0.000 0.438 267 I N 0.345 120.898 120.570 -0.028 0.000 2.113 267 I HA -0.212 3.958 4.170 0.000 0.000 0.238 267 I C -0.225 175.885 176.117 -0.012 0.000 1.070 267 I CA 1.631 62.934 61.300 0.004 0.000 1.332 267 I CB -1.373 36.663 38.000 0.059 0.000 1.044 267 I HN 0.197 nan 8.210 nan 0.000 0.402 268 P HA -0.122 nan 4.420 nan 0.000 0.220 268 P C 1.781 179.065 177.300 -0.027 0.000 1.148 268 P CA 1.467 64.564 63.100 -0.006 0.000 0.803 268 P CB -0.011 31.691 31.700 0.004 0.000 0.782 269 I N -1.231 119.306 120.570 -0.056 0.000 2.163 269 I HA -0.190 3.980 4.170 0.000 0.000 0.240 269 I C 2.144 178.204 176.117 -0.094 0.000 1.081 269 I CA 1.339 62.589 61.300 -0.083 0.000 1.353 269 I CB -0.633 37.289 38.000 -0.129 0.000 1.054 269 I HN -0.187 nan 8.210 nan 0.000 0.407 270 V N 0.834 120.683 119.914 -0.107 0.000 2.427 270 V HA -0.213 3.907 4.120 0.000 0.000 0.248 270 V C 2.488 178.557 176.094 -0.043 0.000 1.051 270 V CA 1.662 63.905 62.300 -0.094 0.000 1.048 270 V CB -0.781 30.985 31.823 -0.095 0.000 0.666 270 V HN 0.365 nan 8.190 nan 0.000 0.456 271 R N -0.406 120.080 120.500 -0.023 0.000 2.115 271 R HA -0.089 4.251 4.340 0.000 0.000 0.230 271 R C 2.324 178.627 176.300 0.006 0.000 1.111 271 R CA 1.713 57.812 56.100 -0.001 0.000 0.976 271 R CB -0.569 29.736 30.300 0.009 0.000 0.870 271 R HN 0.476 nan 8.270 nan 0.000 0.445 272 T N 1.375 115.929 114.554 -0.000 0.000 2.770 272 T HA 0.060 4.410 4.350 0.000 0.000 0.258 272 T C 1.862 176.578 174.700 0.028 0.000 1.039 272 T CA 0.797 62.907 62.100 0.017 0.000 1.143 272 T CB 0.054 68.930 68.868 0.014 0.000 0.866 272 T HN 0.097 nan 8.240 nan 0.000 0.428 273 L N 0.213 121.427 121.223 -0.015 0.000 2.375 273 L HA 0.221 4.561 4.340 0.000 0.000 0.215 273 L C 0.731 177.574 176.870 -0.044 0.000 1.108 273 L CA 0.369 55.174 54.840 -0.058 0.000 0.830 273 L CB -0.292 41.652 42.059 -0.191 0.000 0.959 273 L HN 0.242 nan 8.230 nan 0.000 0.457 274 K N 0.199 120.585 120.400 -0.023 0.000 3.069 274 K HA -0.158 4.162 4.320 0.000 0.000 0.267 274 K C -0.413 176.177 176.600 -0.017 0.000 1.082 274 K CA 0.634 56.922 56.287 0.002 0.000 0.782 274 K CB -2.115 30.415 32.500 0.050 0.000 1.230 274 K HN 0.362 nan 8.250 nan 0.000 0.488 275 V N -3.747 116.120 119.914 -0.077 0.000 3.001 275 V HA 0.747 4.867 4.120 0.000 0.000 0.314 275 V C -2.626 173.408 176.094 -0.100 0.000 1.099 275 V CA -2.667 59.588 62.300 -0.076 0.000 0.989 275 V CB 2.026 33.779 31.823 -0.116 0.000 1.040 275 V HN -0.160 nan 8.190 nan 0.000 0.434 276 P HA 0.376 nan 4.420 nan 0.000 0.274 276 P C -0.688 176.471 177.300 -0.234 0.000 1.231 276 P CA -0.316 62.714 63.100 -0.117 0.000 0.790 276 P CB 0.358 32.021 31.700 -0.061 0.000 0.951 277 I N 3.369 123.730 120.570 -0.347 0.000 2.396 277 I HA 0.072 4.242 4.170 0.000 0.000 0.289 277 I C 1.488 177.360 176.117 -0.407 0.000 1.056 277 I CA 0.057 61.023 61.300 -0.557 0.000 1.365 277 I CB 0.512 37.766 38.000 -1.244 0.000 1.407 277 I HN 0.357 nan 8.210 nan 0.000 0.509 278 K N 5.119 125.263 120.400 -0.426 0.000 2.067 278 K HA 0.172 4.492 4.320 0.000 0.000 0.203 278 K C 0.042 176.266 176.600 -0.626 0.000 1.048 278 K CA 1.167 57.139 56.287 -0.525 0.000 0.954 278 K CB 0.161 32.174 32.500 -0.811 0.000 0.737 278 K HN 0.343 nan 8.250 nan 0.000 0.444 279 F N -0.545 119.211 119.950 -0.322 0.000 2.643 279 F HA 0.327 4.854 4.527 0.000 0.000 0.314 279 F C -0.537 175.167 175.800 -0.161 0.000 1.096 279 F CA -1.589 56.289 58.000 -0.203 0.000 0.953 279 F CB 1.670 40.510 39.000 -0.266 0.000 1.345 279 F HN -0.294 nan 8.300 nan 0.000 0.468 280 V N -0.582 119.420 119.914 0.147 0.000 2.638 280 V HA 0.918 5.038 4.120 0.000 0.000 0.306 280 V C -0.296 175.859 176.094 0.102 0.000 1.052 280 V CA -0.894 61.463 62.300 0.095 0.000 0.885 280 V CB 1.199 33.131 31.823 0.182 0.000 0.999 280 V HN 1.005 nan 8.190 nan 0.000 0.424 281 G N 2.356 111.184 108.800 0.047 0.000 2.356 281 G HA2 0.477 4.437 3.960 0.000 0.000 0.300 281 G HA3 0.477 4.437 3.960 0.000 0.000 0.300 281 G C 0.588 175.520 174.900 0.053 0.000 1.107 281 G CA 0.178 45.297 45.100 0.031 0.000 0.960 281 G HN 1.796 nan 8.290 nan 0.000 0.418 282 V N 0.857 120.809 119.914 0.064 0.000 3.650 282 V HA 0.665 4.785 4.120 0.000 0.000 0.271 282 V C 0.950 177.064 176.094 0.034 0.000 1.281 282 V CA 0.727 63.064 62.300 0.061 0.000 1.120 282 V CB -0.470 31.397 31.823 0.074 0.000 0.856 282 V HN 0.965 nan 8.190 nan 0.000 0.443 283 G N -0.005 108.810 108.800 0.026 0.000 2.427 283 G HA2 0.367 4.327 3.960 0.000 0.000 0.306 283 G HA3 0.367 4.327 3.960 0.000 0.000 0.306 283 G C -0.452 174.453 174.900 0.010 0.000 1.280 283 G CA 0.248 45.358 45.100 0.017 0.000 0.837 283 G HN 0.044 nan 8.290 nan 0.000 0.482 284 E N -0.701 119.507 120.200 0.012 0.000 2.481 284 E HA 0.290 4.640 4.350 0.000 0.000 0.198 284 E C 1.243 177.850 176.600 0.012 0.000 1.027 284 E CA 0.276 56.681 56.400 0.009 0.000 0.900 284 E CB -0.041 29.673 29.700 0.023 0.000 0.993 284 E HN 0.694 nan 8.360 nan 0.000 0.482 285 G N 1.447 110.258 108.800 0.018 0.000 2.636 285 G HA2 0.076 4.036 3.960 0.000 0.000 0.246 285 G HA3 0.076 4.036 3.960 0.000 0.000 0.246 285 G C -1.825 173.078 174.900 0.005 0.000 1.216 285 G CA -0.946 44.168 45.100 0.024 0.000 0.854 285 G HN 0.030 nan 8.290 nan 0.000 0.572 286 P HA -0.020 nan 4.420 nan 0.000 0.217 286 P C 0.773 178.076 177.300 0.005 0.000 1.150 286 P CA 0.987 64.081 63.100 -0.010 0.000 0.832 286 P CB 0.307 32.021 31.700 0.022 0.000 0.787 287 D N -1.314 119.108 120.400 0.036 0.000 2.325 287 D HA -0.006 4.634 4.640 0.000 0.000 0.225 287 D C 0.592 176.935 176.300 0.071 0.000 1.096 287 D CA 0.382 54.421 54.000 0.066 0.000 0.844 287 D CB -0.465 40.382 40.800 0.078 0.000 0.925 287 D HN 0.072 nan 8.370 nan 0.000 0.513 288 D N 0.024 120.450 120.400 0.043 0.000 2.340 288 D HA 0.000 4.640 4.640 0.000 0.000 0.220 288 D C 0.305 176.633 176.300 0.046 0.000 1.039 288 D CA -0.001 54.028 54.000 0.049 0.000 0.866 288 D CB 0.369 41.187 40.800 0.029 0.000 0.913 288 D HN 0.132 nan 8.370 nan 0.000 0.523 289 L N 2.058 123.294 121.223 0.022 0.000 2.315 289 L HA 0.203 4.543 4.340 0.000 0.000 0.278 289 L C -0.295 176.640 176.870 0.108 0.000 1.088 289 L CA -0.161 54.684 54.840 0.008 0.000 0.899 289 L CB 0.325 42.297 42.059 -0.144 0.000 1.277 289 L HN -0.186 nan 8.230 nan 0.000 0.431 290 Q N 5.740 125.643 119.800 0.172 0.000 2.230 290 Q HA 0.443 4.783 4.340 0.000 0.000 0.253 290 Q C -2.276 173.798 176.000 0.124 0.000 0.919 290 Q CA -2.052 53.862 55.803 0.186 0.000 0.908 290 Q CB 0.901 29.788 28.738 0.247 0.000 1.245 290 Q HN 0.423 nan 8.270 nan 0.000 0.437 291 P HA -0.061 nan 4.420 nan 0.000 0.268 291 P C -0.960 176.236 177.300 -0.174 0.000 1.204 291 P CA -0.054 62.759 63.100 -0.479 0.000 0.768 291 P CB 0.272 31.734 31.700 -0.396 0.000 0.842 292 F N 3.442 123.182 119.950 -0.350 0.000 2.471 292 F HA 0.243 4.770 4.527 0.000 0.000 0.353 292 F C 0.435 176.178 175.800 -0.094 0.000 1.113 292 F CA 0.365 58.264 58.000 -0.168 0.000 1.262 292 F CB 0.352 39.218 39.000 -0.223 0.000 1.146 292 F HN 0.203 nan 8.300 nan 0.000 0.578 293 D N 7.796 127.727 120.400 -0.781 0.000 2.386 293 D HA 0.273 4.913 4.640 0.000 0.000 0.247 293 D C -2.278 173.514 176.300 -0.845 0.000 1.336 293 D CA -1.888 51.762 54.000 -0.582 0.000 0.976 293 D CB 2.057 42.764 40.800 -0.155 0.000 1.257 293 D HN 0.162 nan 8.370 nan 0.000 0.570 294 P HA -0.158 nan 4.420 nan 0.000 0.216 294 P C 0.973 178.207 177.300 -0.109 0.000 1.157 294 P CA 1.363 64.204 63.100 -0.430 0.000 0.880 294 P CB 0.535 32.167 31.700 -0.113 0.000 0.791 295 E N -0.521 119.620 120.200 -0.097 0.000 2.031 295 E HA -0.174 4.176 4.350 0.000 0.000 0.193 295 E C 2.161 178.761 176.600 -0.000 0.000 0.994 295 E CA 1.359 57.737 56.400 -0.037 0.000 0.800 295 E CB -0.698 28.962 29.700 -0.067 0.000 0.752 295 E HN 0.139 nan 8.360 nan 0.000 0.447 296 A N 0.890 123.709 122.820 -0.002 0.000 1.933 296 A HA -0.195 4.125 4.320 0.000 0.000 0.218 296 A C 1.987 179.701 177.584 0.217 0.000 1.175 296 A CA 1.126 53.234 52.037 0.119 0.000 0.628 296 A CB -0.725 18.392 19.000 0.194 0.000 0.814 296 A HN 0.318 nan 8.150 nan 0.000 0.444 297 F N 0.618 120.563 119.950 -0.009 0.000 2.075 297 F HA -0.168 4.359 4.527 0.000 0.000 0.297 297 F C 2.281 178.124 175.800 0.071 0.000 1.113 297 F CA 2.159 60.184 58.000 0.041 0.000 1.218 297 F CB -0.350 38.687 39.000 0.061 0.000 0.984 297 F HN 0.025 nan 8.300 nan 0.000 0.472 298 V N 0.251 120.264 119.914 0.164 0.000 2.490 298 V HA -0.272 3.848 4.120 0.000 0.000 0.250 298 V C 2.273 178.365 176.094 -0.003 0.000 1.061 298 V CA 2.099 64.444 62.300 0.076 0.000 1.064 298 V CB -0.673 31.228 31.823 0.130 0.000 0.670 298 V HN 0.363 nan 8.190 nan 0.000 0.461 299 E N 0.993 121.221 120.200 0.046 0.000 2.106 299 E HA -0.143 4.207 4.350 0.000 0.000 0.192 299 E C 2.067 178.674 176.600 0.011 0.000 0.984 299 E CA 1.546 57.994 56.400 0.079 0.000 0.806 299 E CB -0.416 29.411 29.700 0.213 0.000 0.750 299 E HN 0.514 nan 8.360 nan 0.000 0.458 300 A N 0.165 122.942 122.820 -0.072 0.000 2.119 300 A HA -0.006 4.314 4.320 0.000 0.000 0.217 300 A C 2.153 179.579 177.584 -0.263 0.000 1.153 300 A CA 0.678 52.563 52.037 -0.254 0.000 0.692 300 A CB -0.451 18.344 19.000 -0.341 0.000 0.799 300 A HN 0.358 nan 8.150 nan 0.000 0.458 301 L N -1.551 119.508 121.223 -0.275 0.000 2.156 301 L HA -0.060 4.280 4.340 0.000 0.000 0.208 301 L C 1.719 178.536 176.870 -0.089 0.000 1.095 301 L CA 0.804 55.506 54.840 -0.230 0.000 0.770 301 L CB -0.028 41.901 42.059 -0.218 0.000 0.914 301 L HN 0.341 nan 8.230 nan 0.000 0.439 302 L N -2.090 119.108 121.223 -0.042 0.000 2.672 302 L HA 0.203 4.543 4.340 0.000 0.000 0.236 302 L C 0.380 177.269 176.870 0.031 0.000 1.092 302 L CA 0.467 55.331 54.840 0.040 0.000 0.887 302 L CB 0.270 42.384 42.059 0.091 0.000 1.168 302 L HN -0.020 nan 8.230 nan 0.000 0.502 303 E N 0.111 120.296 120.200 -0.025 0.000 2.227 303 E HA 0.490 4.840 4.350 0.000 0.000 0.268 303 E C -0.860 175.692 176.600 -0.079 0.000 0.907 303 E CA -0.515 55.868 56.400 -0.029 0.000 0.786 303 E CB 1.841 31.533 29.700 -0.013 0.000 1.191 303 E HN -0.042 nan 8.360 nan 0.000 0.411 304 D N 0.000 120.364 120.400 -0.060 0.000 6.856 304 D HA 0.000 4.640 4.640 0.000 0.000 0.175 304 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 304 D CB 0.000 40.713 40.800 -0.145 0.000 0.688 304 D HN 0.000 nan 8.370 nan 0.000 0.683