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 2iss_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIKKGTWII KKGFAEMFKG GVIMDVTSAE QAKIAEEAGA VAVMALERVP DATA SEQUENCE ADIRKEGGVA RMASIAKIRE IMEAVSIPVM AKVRIGHIAE AKILEELGVD DATA SEQUENCE FIDESEVLTP ADDRFHINKH EFKVPFVCGA RDLGEALRRI AEGAAMIRTK DATA SEQUENCE GEAGTGNVVE AVKHMRRVME QIKQVTKMED EELVAYGKEI GAPVELLREV DATA SEQUENCE KRLGRLPVVN FAAGGVATPA DAALMMMLGA DGVFVGSGIF KSKDPRKMAK DATA SEQUENCE AMVLAVTYWD NPRILLKISE DIGEPMRGLD 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 E N 1.945 122.146 120.200 0.002 0.000 2.212 2 E HA 0.707 5.057 4.350 0.000 0.000 0.270 2 E C -1.297 175.304 176.600 0.002 0.000 0.956 2 E CA -0.676 55.725 56.400 0.002 0.000 0.825 2 E CB 2.493 32.195 29.700 0.003 0.000 1.167 2 E HN 0.408 nan 8.360 nan 0.000 0.400 3 I N -1.786 118.784 120.570 0.001 0.000 2.648 3 I HA 0.566 4.736 4.170 0.000 0.000 0.304 3 I C -0.912 175.206 176.117 0.003 0.000 1.009 3 I CA -0.985 60.315 61.300 0.000 0.000 1.114 3 I CB 1.571 39.568 38.000 -0.005 0.000 1.293 3 I HN 0.233 nan 8.210 nan 0.000 0.449 4 K N 4.180 124.582 120.400 0.005 0.000 2.378 4 K HA 0.601 4.921 4.320 0.000 0.000 0.252 4 K C -1.267 175.337 176.600 0.007 0.000 0.931 4 K CA -0.904 55.390 56.287 0.011 0.000 0.794 4 K CB 2.728 35.240 32.500 0.020 0.000 1.181 4 K HN 0.542 nan 8.250 nan 0.000 0.425 5 K N -0.085 120.321 120.400 0.010 0.000 2.350 5 K HA 0.436 4.756 4.320 0.000 0.000 0.241 5 K C 0.320 176.933 176.600 0.021 0.000 0.994 5 K CA -0.861 55.428 56.287 0.003 0.000 0.839 5 K CB 1.754 34.252 32.500 -0.004 0.000 1.244 5 K HN 0.756 nan 8.250 nan 0.000 0.443 6 G N 1.591 110.399 108.800 0.015 0.000 2.379 6 G HA2 -0.293 3.667 3.960 0.000 0.000 0.297 6 G HA3 -0.293 3.667 3.960 0.000 0.000 0.297 6 G C 0.218 175.169 174.900 0.086 0.000 1.004 6 G CA 1.109 46.235 45.100 0.043 0.000 0.921 6 G HN 0.677 nan 8.290 nan 0.000 0.511 7 T N -4.220 110.381 114.554 0.079 0.000 2.847 7 T HA 0.410 4.760 4.350 0.000 0.000 0.279 7 T C 1.188 175.994 174.700 0.177 0.000 0.984 7 T CA 0.051 62.232 62.100 0.135 0.000 0.988 7 T CB 1.538 70.470 68.868 0.107 0.000 1.040 7 T HN 0.485 nan 8.240 nan 0.000 0.528 8 W N 0.904 122.242 121.300 0.063 0.000 2.342 8 W HA -0.171 4.489 4.660 -0.000 0.000 0.297 8 W C 1.655 178.213 176.519 0.065 0.000 1.213 8 W CA 0.844 58.232 57.345 0.073 0.000 1.251 8 W CB -0.213 29.294 29.460 0.078 0.000 1.136 8 W HN 0.681 nan 8.180 nan 0.000 0.526 9 I N 1.256 121.850 120.570 0.039 0.000 2.286 9 I HA -0.274 3.896 4.170 0.000 0.000 0.248 9 I C 2.203 178.246 176.117 -0.122 0.000 1.115 9 I CA 1.669 62.930 61.300 -0.064 0.000 1.392 9 I CB -0.684 37.341 38.000 0.041 0.000 1.065 9 I HN -0.071 nan 8.210 nan 0.000 0.418 10 I N -0.066 120.459 120.570 -0.075 0.000 2.286 10 I HA -0.241 3.929 4.170 0.000 0.000 0.245 10 I C 2.344 178.408 176.117 -0.090 0.000 1.104 10 I CA 1.060 62.318 61.300 -0.070 0.000 1.397 10 I CB -0.416 37.556 38.000 -0.047 0.000 1.072 10 I HN 0.147 nan 8.210 nan 0.000 0.417 11 K N 0.894 121.202 120.400 -0.153 0.000 1.991 11 K HA -0.173 4.147 4.320 0.000 0.000 0.207 11 K C 2.196 178.646 176.600 -0.249 0.000 1.045 11 K CA 1.105 57.288 56.287 -0.173 0.000 0.937 11 K CB -0.219 32.168 32.500 -0.188 0.000 0.720 11 K HN 0.110 nan 8.250 nan 0.000 0.438 12 K N 0.739 120.766 120.400 -0.621 0.000 2.063 12 K HA -0.157 4.163 4.320 0.000 0.000 0.208 12 K C 2.203 178.655 176.600 -0.246 0.000 1.048 12 K CA 1.672 57.601 56.287 -0.597 0.000 0.928 12 K CB -0.310 31.605 32.500 -0.975 0.000 0.713 12 K HN 0.284 nan 8.250 nan 0.000 0.442 13 G N 0.864 109.548 108.800 -0.193 0.000 2.421 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 13 G C 1.294 176.187 174.900 -0.012 0.000 1.171 13 G CA 0.586 45.637 45.100 -0.082 0.000 0.775 13 G HN 0.371 nan 8.290 nan 0.000 0.543 14 F N 2.852 122.706 119.950 -0.160 0.000 2.120 14 F HA -0.103 4.424 4.527 0.000 0.000 0.300 14 F C 2.671 178.274 175.800 -0.327 0.000 1.095 14 F CA 1.080 58.968 58.000 -0.186 0.000 1.249 14 F CB -0.721 38.233 39.000 -0.078 0.000 0.995 14 F HN 0.238 nan 8.300 nan 0.000 0.480 15 A N -0.014 122.678 122.820 -0.215 0.000 2.067 15 A HA -0.121 4.199 4.320 0.000 0.000 0.219 15 A C 2.063 179.476 177.584 -0.284 0.000 1.158 15 A CA 1.336 53.176 52.037 -0.328 0.000 0.661 15 A CB -0.625 18.367 19.000 -0.014 0.000 0.801 15 A HN 0.460 nan 8.150 nan 0.000 0.452 16 E N -0.242 119.849 120.200 -0.182 0.000 2.204 16 E HA -0.149 4.201 4.350 0.000 0.000 0.195 16 E C 1.675 178.200 176.600 -0.126 0.000 0.990 16 E CA 0.901 57.245 56.400 -0.094 0.000 0.821 16 E CB -0.353 29.314 29.700 -0.056 0.000 0.750 16 E HN 0.533 nan 8.360 nan 0.000 0.477 17 M N -0.304 119.132 119.600 -0.274 0.000 2.460 17 M HA -0.050 4.430 4.480 0.000 0.000 0.263 17 M C 1.568 177.733 176.300 -0.226 0.000 1.071 17 M CA 0.856 55.999 55.300 -0.261 0.000 1.096 17 M CB -0.796 31.628 32.600 -0.294 0.000 1.408 17 M HN 0.014 nan 8.290 nan 0.000 0.463 18 F N 0.789 120.664 119.950 -0.126 0.000 2.615 18 F HA 0.136 4.663 4.527 0.000 0.000 0.297 18 F C 1.168 177.037 175.800 0.115 0.000 1.124 18 F CA -0.403 57.533 58.000 -0.107 0.000 1.451 18 F CB -0.688 38.087 39.000 -0.376 0.000 1.103 18 F HN 0.017 nan 8.300 nan 0.000 0.569 19 K N 0.428 120.990 120.400 0.269 0.000 2.561 19 K HA 0.146 4.466 4.320 0.000 0.000 0.280 19 K C 1.327 177.995 176.600 0.113 0.000 0.975 19 K CA 1.012 57.438 56.287 0.232 0.000 1.024 19 K CB -0.223 32.353 32.500 0.128 0.000 0.883 19 K HN 0.396 nan 8.250 nan 0.000 0.496 20 G N 1.329 110.133 108.800 0.007 0.000 2.148 20 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 20 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 20 G C 0.340 175.213 174.900 -0.045 0.000 0.981 20 G CA 0.154 45.230 45.100 -0.039 0.000 0.670 20 G HN 0.901 nan 8.290 nan 0.000 0.528 21 G N -1.929 106.859 108.800 -0.020 0.000 3.013 21 G HA2 0.787 4.747 3.960 0.000 0.000 0.278 21 G HA3 0.787 4.747 3.960 0.000 0.000 0.278 21 G C -0.977 173.875 174.900 -0.080 0.000 1.353 21 G CA -0.139 44.955 45.100 -0.010 0.000 1.043 21 G HN 0.962 nan 8.290 nan 0.000 0.523 22 V N 0.387 120.257 119.914 -0.073 0.000 2.540 22 V HA 0.450 4.570 4.120 0.000 0.000 0.302 22 V C -0.496 175.497 176.094 -0.169 0.000 1.035 22 V CA -0.483 61.746 62.300 -0.120 0.000 0.873 22 V CB 1.574 33.340 31.823 -0.095 0.000 0.992 22 V HN 0.554 nan 8.190 nan 0.000 0.428 23 I N 5.403 125.800 120.570 -0.289 0.000 2.339 23 I HA 0.483 4.653 4.170 0.000 0.000 0.290 23 I C -0.175 175.846 176.117 -0.159 0.000 0.994 23 I CA -0.191 60.881 61.300 -0.380 0.000 1.191 23 I CB 1.507 38.979 38.000 -0.880 0.000 1.343 23 I HN 0.444 nan 8.210 nan 0.000 0.458 24 M N 4.735 124.297 119.600 -0.063 0.000 2.336 24 M HA 0.367 4.847 4.480 0.000 0.000 0.342 24 M C -1.000 175.367 176.300 0.110 0.000 1.128 24 M CA -0.869 54.454 55.300 0.037 0.000 1.016 24 M CB 1.491 34.118 32.600 0.045 0.000 1.665 24 M HN 0.340 nan 8.290 nan 0.000 0.445 25 D N 2.523 123.017 120.400 0.157 0.000 2.350 25 D HA 0.406 5.046 4.640 0.000 0.000 0.249 25 D C -0.657 175.776 176.300 0.221 0.000 1.119 25 D CA 0.064 54.159 54.000 0.158 0.000 0.886 25 D CB 1.155 42.041 40.800 0.144 0.000 1.195 25 D HN 0.411 nan 8.370 nan 0.000 0.437 26 V N -0.489 119.488 119.914 0.105 0.000 2.841 26 V HA 0.543 4.663 4.120 0.000 0.000 0.310 26 V C 0.414 176.462 176.094 -0.075 0.000 1.090 26 V CA -0.676 61.620 62.300 -0.006 0.000 0.930 26 V CB 1.963 33.790 31.823 0.008 0.000 1.014 26 V HN 0.452 nan 8.190 nan 0.000 0.425 27 T N 1.941 116.388 114.554 -0.179 0.000 2.990 27 T HA 0.290 4.640 4.350 0.000 0.000 0.250 27 T C 0.701 175.327 174.700 -0.122 0.000 1.041 27 T CA 0.948 62.971 62.100 -0.128 0.000 1.010 27 T CB 0.052 68.839 68.868 -0.135 0.000 1.003 27 T HN 1.157 nan 8.240 nan 0.000 0.499 28 S N -0.440 115.163 115.700 -0.162 0.000 2.732 28 S HA 0.796 5.266 4.470 0.000 0.000 0.293 28 S C 1.126 175.670 174.600 -0.094 0.000 1.159 28 S CA -0.273 57.856 58.200 -0.118 0.000 0.847 28 S CB 1.413 64.535 63.200 -0.131 0.000 1.169 28 S HN 0.000 nan 8.310 nan 0.000 0.501 29 A N 0.060 122.843 122.820 -0.062 0.000 2.014 29 A HA 0.080 4.400 4.320 0.000 0.000 0.218 29 A C 1.932 179.493 177.584 -0.038 0.000 1.163 29 A CA 1.445 53.460 52.037 -0.037 0.000 0.652 29 A CB -0.995 17.991 19.000 -0.023 0.000 0.808 29 A HN 0.953 nan 8.150 nan 0.000 0.449 30 E N -0.077 120.088 120.200 -0.057 0.000 2.072 30 E HA -0.216 4.134 4.350 0.000 0.000 0.191 30 E C 2.058 178.627 176.600 -0.052 0.000 0.985 30 E CA 1.205 57.578 56.400 -0.045 0.000 0.801 30 E CB -0.148 29.522 29.700 -0.051 0.000 0.750 30 E HN 0.743 nan 8.360 nan 0.000 0.452 31 Q N -0.049 119.657 119.800 -0.157 0.000 2.119 31 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 31 Q C 2.262 178.272 176.000 0.017 0.000 0.972 31 Q CA 1.062 56.721 55.803 -0.240 0.000 0.847 31 Q CB -0.118 28.139 28.738 -0.801 0.000 0.903 31 Q HN 0.323 nan 8.270 nan 0.000 0.433 32 A N 1.932 124.743 122.820 -0.014 0.000 1.908 32 A HA -0.242 4.078 4.320 0.000 0.000 0.218 32 A C 1.974 179.595 177.584 0.062 0.000 1.181 32 A CA 1.666 53.726 52.037 0.039 0.000 0.627 32 A CB -0.332 18.676 19.000 0.013 0.000 0.818 32 A HN 0.197 nan 8.150 nan 0.000 0.445 33 K N -0.620 119.808 120.400 0.046 0.000 2.097 33 K HA -0.005 4.315 4.320 0.000 0.000 0.205 33 K C 1.822 178.466 176.600 0.074 0.000 1.050 33 K CA 1.377 57.694 56.287 0.050 0.000 0.938 33 K CB -0.329 32.191 32.500 0.033 0.000 0.718 33 K HN 0.545 nan 8.250 nan 0.000 0.442 34 I N 1.104 121.740 120.570 0.111 0.000 2.142 34 I HA -0.289 3.881 4.170 0.000 0.000 0.240 34 I C 2.557 178.750 176.117 0.128 0.000 1.078 34 I CA 1.142 62.526 61.300 0.139 0.000 1.343 34 I CB -0.461 37.687 38.000 0.247 0.000 1.046 34 I HN 0.143 nan 8.210 nan 0.000 0.405 35 A N 0.366 123.295 122.820 0.182 0.000 1.892 35 A HA -0.315 4.005 4.320 0.000 0.000 0.218 35 A C 2.323 179.947 177.584 0.065 0.000 1.188 35 A CA 2.288 54.398 52.037 0.122 0.000 0.631 35 A CB -0.791 18.307 19.000 0.163 0.000 0.822 35 A HN 0.532 nan 8.150 nan 0.000 0.447 36 E N -0.370 119.869 120.200 0.066 0.000 2.077 36 E HA -0.219 4.131 4.350 0.000 0.000 0.193 36 E C 1.918 178.543 176.600 0.042 0.000 0.989 36 E CA 1.330 57.759 56.400 0.049 0.000 0.800 36 E CB -0.135 29.593 29.700 0.048 0.000 0.746 36 E HN 0.758 nan 8.360 nan 0.000 0.452 37 E N -0.071 120.156 120.200 0.044 0.000 2.150 37 E HA -0.149 4.201 4.350 0.000 0.000 0.193 37 E C 1.929 178.547 176.600 0.030 0.000 0.985 37 E CA 0.781 57.202 56.400 0.036 0.000 0.814 37 E CB -0.061 29.662 29.700 0.038 0.000 0.752 37 E HN 0.328 nan 8.360 nan 0.000 0.466 38 A N 0.232 123.069 122.820 0.028 0.000 2.015 38 A HA 0.064 4.384 4.320 0.000 0.000 0.219 38 A C 1.839 179.432 177.584 0.014 0.000 1.163 38 A CA 1.321 53.366 52.037 0.014 0.000 0.646 38 A CB -0.252 18.746 19.000 -0.003 0.000 0.806 38 A HN 0.377 nan 8.150 nan 0.000 0.448 39 G N -2.700 106.111 108.800 0.019 0.000 2.148 39 G HA2 0.244 4.204 3.960 0.000 0.000 0.157 39 G HA3 0.244 4.204 3.960 0.000 0.000 0.157 39 G C 0.291 175.198 174.900 0.012 0.000 1.012 39 G CA 0.087 45.199 45.100 0.020 0.000 0.677 39 G HN 1.446 nan 8.290 nan 0.000 0.506 40 A N 0.112 122.936 122.820 0.006 0.000 2.483 40 A HA 0.608 4.928 4.320 0.000 0.000 0.238 40 A C 1.842 179.426 177.584 0.000 0.000 1.070 40 A CA 0.797 52.827 52.037 -0.013 0.000 0.770 40 A CB 0.661 19.654 19.000 -0.012 0.000 1.008 40 A HN 1.629 nan 8.150 nan 0.000 0.497 41 V N -0.890 119.012 119.914 -0.020 0.000 3.406 41 V HA 0.538 4.658 4.120 0.000 0.000 0.263 41 V C 0.681 176.778 176.094 0.005 0.000 1.172 41 V CA 1.136 63.459 62.300 0.038 0.000 1.140 41 V CB -1.400 30.487 31.823 0.106 0.000 0.784 41 V HN 2.006 nan 8.190 nan 0.000 0.467 42 A N -0.257 122.493 122.820 -0.116 0.000 2.583 42 A HA 0.709 5.029 4.320 0.000 0.000 0.292 42 A C -0.912 176.597 177.584 -0.124 0.000 1.045 42 A CA 0.022 51.977 52.037 -0.137 0.000 0.672 42 A CB 1.304 20.074 19.000 -0.383 0.000 1.283 42 A HN 1.444 nan 8.150 nan 0.000 0.419 43 V N -1.516 118.365 119.914 -0.055 0.000 2.864 43 V HA 0.942 5.062 4.120 0.000 0.000 0.314 43 V C -0.350 175.743 176.094 -0.002 0.000 1.073 43 V CA -0.821 61.473 62.300 -0.010 0.000 0.956 43 V CB 1.771 33.613 31.823 0.032 0.000 1.023 43 V HN 1.322 nan 8.190 nan 0.000 0.435 44 M N 3.831 123.450 119.600 0.032 0.000 2.114 44 M HA 0.815 5.295 4.480 0.000 0.000 0.332 44 M C -0.065 176.258 176.300 0.038 0.000 1.014 44 M CA -0.304 55.023 55.300 0.045 0.000 0.956 44 M CB 0.998 33.650 32.600 0.086 0.000 1.551 44 M HN 1.197 nan 8.290 nan 0.000 0.427 45 A N 6.647 129.480 122.820 0.023 0.000 2.404 45 A HA 0.697 5.017 4.320 0.000 0.000 0.273 45 A C -1.054 176.532 177.584 0.004 0.000 1.144 45 A CA -0.189 51.854 52.037 0.010 0.000 0.806 45 A CB -0.161 18.842 19.000 0.006 0.000 1.080 45 A HN 0.919 nan 8.150 nan 0.000 0.509 46 L N 1.377 122.598 121.223 -0.003 0.000 2.409 46 L HA 0.432 4.772 4.340 0.000 0.000 0.255 46 L C 0.641 177.501 176.870 -0.016 0.000 1.027 46 L CA -0.762 54.075 54.840 -0.005 0.000 0.834 46 L CB 1.816 43.878 42.059 0.005 0.000 1.426 46 L HN 0.706 nan 8.230 nan 0.000 0.411 47 E N 0.709 120.901 120.200 -0.015 0.000 2.140 47 E HA 0.070 4.420 4.350 0.000 0.000 0.191 47 E C 0.505 177.094 176.600 -0.019 0.000 0.973 47 E CA 0.547 56.936 56.400 -0.019 0.000 0.829 47 E CB 0.431 30.122 29.700 -0.015 0.000 0.781 47 E HN 0.597 nan 8.360 nan 0.000 0.466 48 R N 0.717 121.211 120.500 -0.010 0.000 2.535 48 R HA 0.457 4.797 4.340 0.000 0.000 0.274 48 R C -0.052 176.253 176.300 0.009 0.000 1.090 48 R CA -0.217 55.880 56.100 -0.004 0.000 0.930 48 R CB 0.018 30.317 30.300 -0.002 0.000 1.223 48 R HN 0.032 nan 8.270 nan 0.000 0.441 49 V N 0.300 120.227 119.914 0.021 0.000 3.287 49 V HA 0.292 4.412 4.120 0.000 0.000 0.306 49 V C -1.567 174.545 176.094 0.030 0.000 1.103 49 V CA -0.892 61.433 62.300 0.041 0.000 1.159 49 V CB 1.012 32.879 31.823 0.074 0.000 1.036 49 V HN 0.700 nan 8.190 nan 0.000 0.487 50 P HA -0.234 nan 4.420 nan 0.000 0.218 50 P C 1.685 178.996 177.300 0.018 0.000 1.154 50 P CA 2.812 65.923 63.100 0.019 0.000 0.872 50 P CB -0.082 31.628 31.700 0.018 0.000 0.790 51 A N -0.444 122.391 122.820 0.024 0.000 1.933 51 A HA -0.219 4.101 4.320 0.000 0.000 0.218 51 A C 1.930 179.524 177.584 0.017 0.000 1.175 51 A CA 2.077 54.126 52.037 0.020 0.000 0.628 51 A CB -1.227 17.788 19.000 0.026 0.000 0.814 51 A HN 0.142 nan 8.150 nan 0.000 0.444 52 D N 0.008 120.419 120.400 0.019 0.000 2.162 52 D HA -0.043 4.597 4.640 0.000 0.000 0.203 52 D C 1.891 178.196 176.300 0.010 0.000 0.967 52 D CA 0.826 54.834 54.000 0.014 0.000 0.840 52 D CB -0.364 40.444 40.800 0.013 0.000 0.972 52 D HN 0.515 nan 8.370 nan 0.000 0.482 53 I N 1.155 121.731 120.570 0.010 0.000 2.248 53 I HA -0.293 3.877 4.170 0.000 0.000 0.248 53 I C 2.503 178.624 176.117 0.006 0.000 1.107 53 I CA 1.200 62.504 61.300 0.007 0.000 1.373 53 I CB -0.147 37.857 38.000 0.006 0.000 1.055 53 I HN -0.046 nan 8.210 nan 0.000 0.418 54 R N 1.038 121.542 120.500 0.007 0.000 2.064 54 R HA -0.144 4.196 4.340 0.000 0.000 0.228 54 R C 2.749 179.053 176.300 0.006 0.000 1.144 54 R CA 1.874 57.977 56.100 0.006 0.000 0.932 54 R CB -0.813 29.491 30.300 0.007 0.000 0.833 54 R HN 0.282 nan 8.270 nan 0.000 0.429 55 K N 1.958 122.363 120.400 0.007 0.000 2.015 55 K HA -0.274 4.046 4.320 0.000 0.000 0.216 55 K C 1.894 178.497 176.600 0.005 0.000 1.052 55 K CA 2.210 58.501 56.287 0.006 0.000 0.937 55 K CB -1.056 31.449 32.500 0.008 0.000 0.719 55 K HN 0.487 nan 8.250 nan 0.000 0.446 56 E N -1.100 119.103 120.200 0.005 0.000 1.997 56 E HA 0.226 4.576 4.350 0.000 0.000 0.201 56 E C 1.362 177.965 176.600 0.004 0.000 1.011 56 E CA 0.871 57.273 56.400 0.004 0.000 0.847 56 E CB -0.297 29.405 29.700 0.004 0.000 0.787 56 E HN 0.844 nan 8.360 nan 0.000 0.472 57 G N -0.444 108.358 108.800 0.004 0.000 2.447 57 G HA2 0.218 4.178 3.960 0.000 0.000 0.220 57 G HA3 0.218 4.178 3.960 0.000 0.000 0.220 57 G C 0.239 175.142 174.900 0.004 0.000 1.261 57 G CA -0.538 44.564 45.100 0.004 0.000 1.000 57 G HN 0.949 nan 8.290 nan 0.000 0.515 58 G N -2.607 106.196 108.800 0.005 0.000 2.681 58 G HA2 0.246 4.206 3.960 0.000 0.000 0.220 58 G HA3 0.246 4.206 3.960 0.000 0.000 0.220 58 G C -0.084 174.821 174.900 0.007 0.000 1.353 58 G CA 0.412 45.516 45.100 0.006 0.000 0.872 58 G HN 1.996 nan 8.290 nan 0.000 0.557 59 V N 1.386 121.306 119.914 0.009 0.000 2.348 59 V HA 0.598 4.718 4.120 0.000 0.000 0.270 59 V C 1.060 177.160 176.094 0.010 0.000 1.037 59 V CA 0.232 62.539 62.300 0.012 0.000 0.872 59 V CB 0.716 32.549 31.823 0.017 0.000 1.002 59 V HN 1.832 nan 8.190 nan 0.000 0.464 60 A N 7.354 130.179 122.820 0.009 0.000 2.347 60 A HA 0.646 4.966 4.320 0.000 0.000 0.287 60 A C 0.479 178.066 177.584 0.004 0.000 1.199 60 A CA -0.310 51.730 52.037 0.004 0.000 0.851 60 A CB 0.133 19.134 19.000 0.003 0.000 1.118 60 A HN 0.894 nan 8.150 nan 0.000 0.525 61 R N 1.952 122.450 120.500 -0.005 0.000 3.112 61 R HA 0.590 4.930 4.340 0.000 0.000 0.227 61 R C 0.188 176.468 176.300 -0.034 0.000 1.519 61 R CA -1.077 55.011 56.100 -0.019 0.000 1.051 61 R CB 0.547 30.832 30.300 -0.025 0.000 1.652 61 R HN 0.790 nan 8.270 nan 0.000 0.517 62 M N 1.276 120.836 119.600 -0.066 0.000 2.252 62 M HA 0.218 4.698 4.480 0.000 0.000 0.333 62 M C -0.217 176.058 176.300 -0.042 0.000 1.111 62 M CA 0.193 55.455 55.300 -0.063 0.000 1.140 62 M CB 0.879 33.417 32.600 -0.103 0.000 1.538 62 M HN 0.720 nan 8.290 nan 0.000 0.448 63 A N 3.215 126.017 122.820 -0.031 0.000 2.346 63 A HA 0.392 4.712 4.320 0.000 0.000 0.252 63 A C 0.098 177.669 177.584 -0.023 0.000 1.089 63 A CA -0.041 51.982 52.037 -0.023 0.000 0.797 63 A CB -0.054 18.936 19.000 -0.017 0.000 1.047 63 A HN 0.957 nan 8.150 nan 0.000 0.494 64 S N 0.546 116.235 115.700 -0.018 0.000 2.564 64 S HA 0.239 4.710 4.470 0.000 0.000 0.278 64 S C 1.120 175.712 174.600 -0.012 0.000 1.333 64 S CA -0.587 57.604 58.200 -0.015 0.000 1.048 64 S CB 0.340 63.533 63.200 -0.012 0.000 0.900 64 S HN 0.431 nan 8.310 nan 0.000 0.505 65 I N 2.171 122.736 120.570 -0.009 0.000 2.264 65 I HA -0.195 3.975 4.170 0.000 0.000 0.248 65 I C 2.805 178.919 176.117 -0.005 0.000 1.111 65 I CA 1.722 63.019 61.300 -0.005 0.000 1.382 65 I CB -2.413 35.586 38.000 -0.002 0.000 1.060 65 I HN 0.891 nan 8.210 nan 0.000 0.418 66 A N 1.055 123.871 122.820 -0.006 0.000 1.865 66 A HA -0.295 4.025 4.320 0.000 0.000 0.217 66 A C 2.364 179.943 177.584 -0.008 0.000 1.191 66 A CA 2.416 54.449 52.037 -0.006 0.000 0.623 66 A CB -0.611 18.385 19.000 -0.007 0.000 0.826 66 A HN 0.311 nan 8.150 nan 0.000 0.444 67 K N 0.244 120.637 120.400 -0.011 0.000 2.063 67 K HA -0.056 4.264 4.320 0.000 0.000 0.208 67 K C 1.575 178.169 176.600 -0.011 0.000 1.048 67 K CA 1.824 58.102 56.287 -0.014 0.000 0.928 67 K CB -0.605 31.885 32.500 -0.017 0.000 0.713 67 K HN 0.541 nan 8.250 nan 0.000 0.442 68 I N 0.036 120.601 120.570 -0.007 0.000 2.315 68 I HA -0.212 3.958 4.170 0.000 0.000 0.248 68 I C 2.366 178.484 176.117 0.002 0.000 1.117 68 I CA 1.056 62.354 61.300 -0.002 0.000 1.404 68 I CB -0.210 37.790 38.000 -0.001 0.000 1.071 68 I HN 0.132 nan 8.210 nan 0.000 0.419 69 R N 0.538 121.038 120.500 0.001 0.000 2.081 69 R HA -0.199 4.141 4.340 0.000 0.000 0.235 69 R C 2.228 178.529 176.300 0.002 0.000 1.131 69 R CA 1.434 57.535 56.100 0.003 0.000 0.960 69 R CB -0.335 29.967 30.300 0.002 0.000 0.856 69 R HN 0.420 nan 8.270 nan 0.000 0.436 70 E N 1.126 121.324 120.200 -0.003 0.000 2.033 70 E HA -0.245 4.105 4.350 0.000 0.000 0.199 70 E C 1.879 178.477 176.600 -0.004 0.000 1.011 70 E CA 1.602 57.999 56.400 -0.006 0.000 0.815 70 E CB -0.091 29.601 29.700 -0.013 0.000 0.755 70 E HN 0.303 nan 8.360 nan 0.000 0.451 71 I N 0.305 120.873 120.570 -0.004 0.000 2.315 71 I HA -0.268 3.902 4.170 0.000 0.000 0.248 71 I C 2.634 178.759 176.117 0.013 0.000 1.117 71 I CA 0.824 62.125 61.300 0.001 0.000 1.404 71 I CB -0.190 37.810 38.000 -0.000 0.000 1.071 71 I HN 0.254 nan 8.210 nan 0.000 0.419 72 M N -0.001 119.608 119.600 0.015 0.000 2.159 72 M HA -0.218 4.263 4.480 0.000 0.000 0.263 72 M C 1.902 178.214 176.300 0.020 0.000 1.063 72 M CA 1.838 57.151 55.300 0.022 0.000 1.110 72 M CB -0.403 32.209 32.600 0.020 0.000 1.374 72 M HN 0.173 nan 8.290 nan 0.000 0.411 73 E N 0.015 120.223 120.200 0.013 0.000 2.427 73 E HA -0.005 4.345 4.350 0.000 0.000 0.196 73 E C 1.824 178.431 176.600 0.012 0.000 1.028 73 E CA 0.610 57.017 56.400 0.011 0.000 0.864 73 E CB 0.043 29.747 29.700 0.007 0.000 0.813 73 E HN 0.464 nan 8.360 nan 0.000 0.514 74 A N 0.831 123.658 122.820 0.012 0.000 2.072 74 A HA 0.087 4.407 4.320 0.000 0.000 0.216 74 A C 1.057 178.653 177.584 0.020 0.000 1.156 74 A CA 0.458 52.502 52.037 0.012 0.000 0.701 74 A CB 0.126 19.129 19.000 0.006 0.000 0.816 74 A HN 0.130 nan 8.150 nan 0.000 0.458 75 V N -3.830 116.099 119.914 0.026 0.000 3.160 75 V HA 0.691 4.811 4.120 0.000 0.000 0.310 75 V C 0.541 176.658 176.094 0.038 0.000 1.181 75 V CA 0.112 62.432 62.300 0.034 0.000 1.047 75 V CB 1.495 33.343 31.823 0.040 0.000 1.068 75 V HN 0.414 nan 8.190 nan 0.000 0.441 76 S N 0.814 116.541 115.700 0.043 0.000 2.523 76 S HA 0.329 4.799 4.470 0.000 0.000 0.217 76 S C 0.676 175.317 174.600 0.068 0.000 0.996 76 S CA 0.262 58.490 58.200 0.047 0.000 0.921 76 S CB -0.599 62.624 63.200 0.039 0.000 0.829 76 S HN 1.047 nan 8.310 nan 0.000 0.495 77 I N -0.454 120.163 120.570 0.078 0.000 2.764 77 I HA 0.534 4.704 4.170 0.000 0.000 0.294 77 I C -2.826 173.373 176.117 0.136 0.000 1.045 77 I CA -2.667 58.700 61.300 0.112 0.000 1.340 77 I CB -0.304 37.753 38.000 0.096 0.000 1.436 77 I HN -0.193 nan 8.210 nan 0.000 0.567 78 P HA 0.058 nan 4.420 nan 0.000 0.266 78 P C -0.876 176.521 177.300 0.162 0.000 1.193 78 P CA -0.017 63.249 63.100 0.276 0.000 0.770 78 P CB 0.555 32.586 31.700 0.551 0.000 0.836 79 V N 4.320 124.324 119.914 0.151 0.000 2.487 79 V HA 0.398 4.518 4.120 0.000 0.000 0.298 79 V C 0.176 176.333 176.094 0.105 0.000 1.028 79 V CA -0.337 62.018 62.300 0.091 0.000 0.860 79 V CB 1.358 33.221 31.823 0.065 0.000 0.991 79 V HN 0.490 nan 8.190 nan 0.000 0.427 80 M N 3.603 123.244 119.600 0.068 0.000 2.598 80 M HA 0.874 5.354 4.480 0.000 0.000 0.317 80 M C -0.229 176.094 176.300 0.037 0.000 1.201 80 M CA -0.552 54.792 55.300 0.075 0.000 0.971 80 M CB 2.204 34.834 32.600 0.049 0.000 1.657 80 M HN 0.691 nan 8.290 nan 0.000 0.470 81 A N 1.706 124.536 122.820 0.017 0.000 2.449 81 A HA 0.686 5.006 4.320 0.000 0.000 0.302 81 A C -1.215 176.355 177.584 -0.023 0.000 1.048 81 A CA -0.899 51.135 52.037 -0.005 0.000 0.708 81 A CB 1.512 20.503 19.000 -0.014 0.000 1.274 81 A HN 0.816 nan 8.150 nan 0.000 0.410 82 K N 0.322 120.711 120.400 -0.019 0.000 2.118 82 K HA 0.625 4.945 4.320 0.000 0.000 0.267 82 K C -0.430 176.159 176.600 -0.018 0.000 0.991 82 K CA -0.468 55.807 56.287 -0.019 0.000 0.916 82 K CB 1.694 34.184 32.500 -0.018 0.000 1.041 82 K HN 0.750 nan 8.250 nan 0.000 0.455 83 V N -0.998 118.917 119.914 0.003 0.000 3.007 83 V HA 0.518 4.638 4.120 0.000 0.000 0.311 83 V C -0.524 175.595 176.094 0.043 0.000 1.120 83 V CA -1.379 60.930 62.300 0.014 0.000 0.980 83 V CB 1.739 33.591 31.823 0.048 0.000 1.033 83 V HN 0.677 nan 8.190 nan 0.000 0.429 84 R N 1.964 122.494 120.500 0.050 0.000 2.590 84 R HA 0.450 4.790 4.340 0.000 0.000 0.274 84 R C -0.068 176.283 176.300 0.086 0.000 1.061 84 R CA -0.282 55.862 56.100 0.073 0.000 1.081 84 R CB 0.558 30.929 30.300 0.118 0.000 0.984 84 R HN 0.711 nan 8.270 nan 0.000 0.448 85 I N 2.198 122.779 120.570 0.017 0.000 2.826 85 I HA -0.183 3.987 4.170 0.000 0.000 0.295 85 I C 1.488 177.573 176.117 -0.054 0.000 1.213 85 I CA 1.436 62.697 61.300 -0.065 0.000 1.436 85 I CB 0.334 38.213 38.000 -0.202 0.000 1.348 85 I HN 1.017 nan 8.210 nan 0.000 0.570 86 G N 4.345 113.117 108.800 -0.047 0.000 2.189 86 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 86 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 86 G C 0.495 175.418 174.900 0.038 0.000 0.975 86 G CA -0.096 45.002 45.100 -0.004 0.000 0.644 86 G HN 0.782 nan 8.290 nan 0.000 0.537 87 H N 1.089 120.178 119.070 0.032 0.000 2.982 87 H HA 0.397 4.953 4.556 0.000 0.000 0.261 87 H C 1.993 177.381 175.328 0.099 0.000 1.603 87 H CA 0.061 56.143 56.048 0.056 0.000 1.398 87 H CB -0.500 29.291 29.762 0.048 0.000 1.693 87 H HN 0.389 nan 8.280 nan 0.000 0.535 88 I N 2.043 122.741 120.570 0.214 0.000 2.151 88 I HA -0.350 3.820 4.170 0.000 0.000 0.243 88 I C 2.586 178.920 176.117 0.362 0.000 1.080 88 I CA 1.414 62.888 61.300 0.290 0.000 1.339 88 I CB -0.312 37.804 38.000 0.194 0.000 1.039 88 I HN 0.495 nan 8.210 nan 0.000 0.409 89 A N 0.619 123.653 122.820 0.356 0.000 1.883 89 A HA -0.262 4.058 4.320 0.000 0.000 0.217 89 A C 2.257 179.989 177.584 0.247 0.000 1.186 89 A CA 2.039 54.259 52.037 0.304 0.000 0.624 89 A CB -0.741 18.445 19.000 0.310 0.000 0.822 89 A HN 0.499 nan 8.150 nan 0.000 0.444 90 E N -0.360 119.958 120.200 0.197 0.000 2.097 90 E HA -0.190 4.160 4.350 0.000 0.000 0.196 90 E C 2.333 178.991 176.600 0.097 0.000 1.000 90 E CA 1.096 57.478 56.400 -0.030 0.000 0.804 90 E CB -0.342 29.200 29.700 -0.262 0.000 0.740 90 E HN 0.638 nan 8.360 nan 0.000 0.454 91 A N 1.722 124.665 122.820 0.206 0.000 1.902 91 A HA -0.198 4.122 4.320 0.000 0.000 0.217 91 A C 2.007 179.853 177.584 0.437 0.000 1.181 91 A CA 1.233 53.420 52.037 0.249 0.000 0.623 91 A CB -0.199 18.951 19.000 0.250 0.000 0.818 91 A HN -0.017 nan 8.150 nan 0.000 0.443 92 K N -0.104 120.585 120.400 0.481 0.000 2.026 92 K HA -0.075 4.245 4.320 0.000 0.000 0.208 92 K C 1.870 178.590 176.600 0.199 0.000 1.048 92 K CA 1.405 57.900 56.287 0.347 0.000 0.929 92 K CB -0.687 31.925 32.500 0.188 0.000 0.713 92 K HN 0.608 nan 8.250 nan 0.000 0.439 93 I N 0.788 121.445 120.570 0.145 0.000 2.163 93 I HA -0.307 3.863 4.170 0.000 0.000 0.243 93 I C 2.253 178.413 176.117 0.071 0.000 1.085 93 I CA 0.866 62.215 61.300 0.083 0.000 1.347 93 I CB -0.266 37.765 38.000 0.051 0.000 1.044 93 I HN 0.008 nan 8.210 nan 0.000 0.408 94 L N 0.639 121.905 121.223 0.072 0.000 2.046 94 L HA -0.239 4.101 4.340 0.000 0.000 0.208 94 L C 2.509 179.408 176.870 0.049 0.000 1.077 94 L CA 1.819 56.681 54.840 0.036 0.000 0.747 94 L CB -0.882 41.172 42.059 -0.007 0.000 0.896 94 L HN 0.290 nan 8.230 nan 0.000 0.432 95 E N -0.596 119.672 120.200 0.114 0.000 2.058 95 E HA -0.310 4.040 4.350 0.000 0.000 0.194 95 E C 2.060 178.707 176.600 0.078 0.000 0.997 95 E CA 1.454 57.931 56.400 0.128 0.000 0.801 95 E CB -0.020 29.850 29.700 0.283 0.000 0.746 95 E HN 0.438 nan 8.360 nan 0.000 0.450 96 E N 0.273 120.518 120.200 0.075 0.000 2.153 96 E HA -0.189 4.161 4.350 0.000 0.000 0.194 96 E C 1.895 178.513 176.600 0.030 0.000 0.988 96 E CA 0.843 57.270 56.400 0.044 0.000 0.811 96 E CB -0.271 29.454 29.700 0.041 0.000 0.746 96 E HN 0.335 nan 8.360 nan 0.000 0.466 97 L N -0.760 120.481 121.223 0.031 0.000 2.376 97 L HA 0.165 4.505 4.340 0.000 0.000 0.219 97 L C 1.485 178.365 176.870 0.016 0.000 1.133 97 L CA 1.698 56.550 54.840 0.020 0.000 0.816 97 L CB -0.136 41.933 42.059 0.017 0.000 0.933 97 L HN 0.322 nan 8.230 nan 0.000 0.449 98 G N -1.423 107.388 108.800 0.018 0.000 2.141 98 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 98 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 98 G C 0.333 175.242 174.900 0.015 0.000 0.984 98 G CA 0.118 45.225 45.100 0.012 0.000 0.660 98 G HN 0.246 nan 8.290 nan 0.000 0.525 99 V N 1.072 120.995 119.914 0.016 0.000 2.901 99 V HA 0.076 4.196 4.120 0.000 0.000 0.307 99 V C 1.532 177.653 176.094 0.045 0.000 1.084 99 V CA 1.131 63.447 62.300 0.028 0.000 1.184 99 V CB 0.928 32.755 31.823 0.007 0.000 0.941 99 V HN 0.385 nan 8.190 nan 0.000 0.493 100 D N 2.260 122.732 120.400 0.122 0.000 2.289 100 D HA 0.073 4.713 4.640 0.000 0.000 0.207 100 D C -0.173 176.321 176.300 0.323 0.000 0.966 100 D CA 1.266 55.400 54.000 0.223 0.000 0.868 100 D CB 0.409 41.437 40.800 0.380 0.000 0.943 100 D HN 0.365 nan 8.370 nan 0.000 0.514 101 F N 0.471 120.469 119.950 0.080 0.000 2.670 101 F HA 0.308 4.835 4.527 0.000 0.000 0.332 101 F C -0.934 174.769 175.800 -0.162 0.000 1.179 101 F CA -0.773 57.227 58.000 0.001 0.000 1.076 101 F CB 1.402 40.437 39.000 0.058 0.000 1.322 101 F HN -0.343 nan 8.300 nan 0.000 0.515 102 I N 3.265 123.689 120.570 -0.244 0.000 2.396 102 I HA 0.247 4.417 4.170 0.000 0.000 0.292 102 I C -0.709 175.287 176.117 -0.202 0.000 0.999 102 I CA -0.374 60.666 61.300 -0.433 0.000 1.310 102 I CB 1.364 38.655 38.000 -1.182 0.000 1.404 102 I HN 0.428 nan 8.210 nan 0.000 0.496 103 D N 5.634 125.992 120.400 -0.068 0.000 2.453 103 D HA 0.091 4.731 4.640 0.000 0.000 0.238 103 D C -0.293 176.043 176.300 0.060 0.000 1.088 103 D CA -0.362 53.651 54.000 0.022 0.000 0.854 103 D CB 0.916 41.699 40.800 -0.028 0.000 1.076 103 D HN 0.438 nan 8.370 nan 0.000 0.533 104 E N 2.995 123.300 120.200 0.176 0.000 1.814 104 E HA 0.180 4.530 4.350 0.000 0.000 0.264 104 E C -0.566 176.087 176.600 0.089 0.000 1.179 104 E CA -0.270 56.233 56.400 0.172 0.000 0.972 104 E CB 0.113 29.962 29.700 0.248 0.000 1.077 104 E HN 0.432 nan 8.360 nan 0.000 0.417 105 S N 2.891 118.611 115.700 0.034 0.000 2.651 105 S HA 0.169 4.639 4.470 0.000 0.000 0.291 105 S C 0.809 175.409 174.600 0.000 0.000 1.141 105 S CA -0.746 57.452 58.200 -0.004 0.000 1.027 105 S CB 1.507 64.678 63.200 -0.049 0.000 1.043 105 S HN 0.499 nan 8.310 nan 0.000 0.530 106 E N 1.712 121.908 120.200 -0.006 0.000 2.479 106 E HA -0.001 4.349 4.350 0.000 0.000 0.193 106 E C 1.579 178.175 176.600 -0.007 0.000 1.049 106 E CA 0.627 57.025 56.400 -0.004 0.000 0.870 106 E CB -0.766 28.937 29.700 0.005 0.000 0.944 106 E HN 0.664 nan 8.360 nan 0.000 0.492 107 V N -1.139 118.766 119.914 -0.015 0.000 3.380 107 V HA 0.148 4.268 4.120 0.000 0.000 0.268 107 V C 0.421 176.511 176.094 -0.006 0.000 1.168 107 V CA 0.123 62.416 62.300 -0.012 0.000 1.156 107 V CB -0.476 31.335 31.823 -0.019 0.000 0.785 107 V HN 0.003 nan 8.190 nan 0.000 0.487 108 L N 0.662 121.882 121.223 -0.004 0.000 2.334 108 L HA 0.548 4.888 4.340 0.000 0.000 0.273 108 L C 0.650 177.524 176.870 0.006 0.000 1.013 108 L CA -0.052 54.789 54.840 0.001 0.000 0.816 108 L CB 1.549 43.609 42.059 0.002 0.000 1.278 108 L HN 0.057 nan 8.230 nan 0.000 0.431 109 T N 4.376 118.936 114.554 0.010 0.000 2.708 109 T HA 0.065 4.415 4.350 0.000 0.000 0.271 109 T C -2.311 172.400 174.700 0.019 0.000 0.985 109 T CA -0.435 61.673 62.100 0.014 0.000 1.229 109 T CB -0.416 68.463 68.868 0.019 0.000 0.934 109 T HN 0.301 nan 8.240 nan 0.000 0.522 110 P HA 0.106 nan 4.420 nan 0.000 0.264 110 P C 0.233 177.539 177.300 0.010 0.000 1.183 110 P CA -0.045 63.050 63.100 -0.008 0.000 0.763 110 P CB 0.521 32.200 31.700 -0.035 0.000 0.807 111 A N 2.600 125.431 122.820 0.019 0.000 1.956 111 A HA 0.037 4.357 4.320 0.000 0.000 0.212 111 A C 0.841 178.409 177.584 -0.026 0.000 1.188 111 A CA 1.011 53.057 52.037 0.016 0.000 0.675 111 A CB -0.141 18.882 19.000 0.039 0.000 0.845 111 A HN 0.494 nan 8.150 nan 0.000 0.455 112 D N -0.959 119.422 120.400 -0.031 0.000 2.256 112 D HA 0.318 4.958 4.640 0.000 0.000 0.246 112 D C -0.761 175.520 176.300 -0.032 0.000 1.042 112 D CA -0.291 53.706 54.000 -0.005 0.000 0.841 112 D CB 1.923 42.743 40.800 0.033 0.000 1.223 112 D HN 0.059 nan 8.370 nan 0.000 0.470 113 D N 1.910 122.305 120.400 -0.008 0.000 2.354 113 D HA 0.086 4.726 4.640 0.000 0.000 0.209 113 D C 1.283 177.531 176.300 -0.086 0.000 1.015 113 D CA 0.751 54.726 54.000 -0.041 0.000 0.867 113 D CB 0.542 41.329 40.800 -0.021 0.000 0.933 113 D HN 0.253 nan 8.370 nan 0.000 0.520 114 R N -1.345 119.086 120.500 -0.116 0.000 2.437 114 R HA 0.187 4.527 4.340 0.000 0.000 0.184 114 R C -0.081 175.959 176.300 -0.433 0.000 0.850 114 R CA 0.086 55.971 56.100 -0.360 0.000 1.073 114 R CB 0.384 30.288 30.300 -0.660 0.000 1.336 114 R HN 0.037 nan 8.270 nan 0.000 0.640 115 F N 0.743 120.701 119.950 0.014 0.000 2.403 115 F HA 0.403 4.930 4.527 0.000 0.000 0.326 115 F C 1.167 176.977 175.800 0.017 0.000 1.081 115 F CA -0.596 57.441 58.000 0.062 0.000 1.041 115 F CB 0.669 39.690 39.000 0.034 0.000 1.234 115 F HN -0.141 nan 8.300 nan 0.000 0.503 116 H N 0.340 119.505 119.070 0.158 0.000 2.748 116 H HA 0.510 5.066 4.556 0.000 0.000 0.315 116 H C -0.415 174.936 175.328 0.039 0.000 1.429 116 H CA -0.910 55.174 56.048 0.059 0.000 1.444 116 H CB 1.805 31.567 29.762 0.001 0.000 1.827 116 H HN 0.307 nan 8.280 nan 0.000 0.754 117 I N 1.749 122.367 120.570 0.080 0.000 2.529 117 I HA -0.104 4.066 4.170 0.000 0.000 0.284 117 I C 0.747 176.821 176.117 -0.071 0.000 1.082 117 I CA -0.177 61.108 61.300 -0.025 0.000 1.406 117 I CB 0.242 38.127 38.000 -0.191 0.000 1.405 117 I HN 0.370 nan 8.210 nan 0.000 0.548 118 N N 6.032 124.745 118.700 0.022 0.000 2.466 118 N HA 0.025 4.765 4.740 0.000 0.000 0.263 118 N C 0.544 176.063 175.510 0.015 0.000 1.178 118 N CA 0.162 53.236 53.050 0.041 0.000 0.983 118 N CB 0.383 38.937 38.487 0.111 0.000 1.331 118 N HN 0.410 nan 8.380 nan 0.000 0.500 119 K N 1.507 121.758 120.400 -0.248 0.000 2.442 119 K HA -0.095 4.225 4.320 0.000 0.000 0.198 119 K C 0.789 177.391 176.600 0.003 0.000 1.042 119 K CA 0.864 56.943 56.287 -0.348 0.000 0.958 119 K CB 0.010 32.123 32.500 -0.644 0.000 0.766 119 K HN 0.627 nan 8.250 nan 0.000 0.474 120 H N 0.810 119.952 119.070 0.119 0.000 2.421 120 H HA -0.041 4.515 4.556 0.000 0.000 0.298 120 H C 1.643 177.064 175.328 0.155 0.000 1.087 120 H CA 0.900 57.027 56.048 0.133 0.000 1.330 120 H CB 0.209 30.007 29.762 0.060 0.000 1.388 120 H HN 0.124 nan 8.280 nan 0.000 0.526 121 E N 0.469 120.826 120.200 0.261 0.000 2.265 121 E HA -0.093 4.257 4.350 0.000 0.000 0.196 121 E C -0.023 176.568 176.600 -0.016 0.000 0.996 121 E CA 0.582 57.028 56.400 0.076 0.000 0.832 121 E CB -0.133 29.536 29.700 -0.051 0.000 0.756 121 E HN 0.368 nan 8.360 nan 0.000 0.491 122 F N 0.270 120.290 119.950 0.117 0.000 2.370 122 F HA 0.177 4.704 4.527 0.000 0.000 0.319 122 F C 1.878 177.756 175.800 0.129 0.000 1.129 122 F CA -0.273 57.820 58.000 0.156 0.000 1.109 122 F CB 0.917 40.103 39.000 0.311 0.000 1.262 122 F HN -0.352 nan 8.300 nan 0.000 0.534 123 K N 0.194 120.761 120.400 0.279 0.000 2.313 123 K HA 0.146 4.466 4.320 0.000 0.000 0.197 123 K C -0.153 176.520 176.600 0.122 0.000 1.061 123 K CA 0.140 56.520 56.287 0.154 0.000 0.980 123 K CB 0.828 33.376 32.500 0.081 0.000 0.888 123 K HN 0.357 nan 8.250 nan 0.000 0.502 124 V N 3.738 123.742 119.914 0.151 0.000 2.649 124 V HA 0.203 4.323 4.120 0.000 0.000 0.292 124 V C -2.465 173.583 176.094 -0.076 0.000 1.055 124 V CA -2.382 59.909 62.300 -0.015 0.000 1.023 124 V CB 1.104 32.892 31.823 -0.059 0.000 0.992 124 V HN 0.058 nan 8.190 nan 0.000 0.480 125 P HA 0.245 nan 4.420 nan 0.000 0.274 125 P C -1.238 175.755 177.300 -0.513 0.000 1.231 125 P CA 0.046 62.859 63.100 -0.477 0.000 0.790 125 P CB 0.623 31.749 31.700 -0.957 0.000 0.951 126 F N 0.268 120.122 119.950 -0.159 0.000 2.538 126 F HA 0.479 5.006 4.527 0.000 0.000 0.325 126 F C 0.252 176.245 175.800 0.322 0.000 1.066 126 F CA -0.852 57.189 58.000 0.069 0.000 0.946 126 F CB 2.243 41.224 39.000 -0.032 0.000 1.199 126 F HN 0.039 nan 8.300 nan 0.000 0.473 127 V N 2.930 123.124 119.914 0.467 0.000 2.588 127 V HA 0.698 4.818 4.120 0.000 0.000 0.304 127 V C -1.308 174.883 176.094 0.161 0.000 1.042 127 V CA -0.439 62.024 62.300 0.271 0.000 0.877 127 V CB 1.112 32.991 31.823 0.093 0.000 0.996 127 V HN 0.901 nan 8.190 nan 0.000 0.425 128 C N 4.152 123.515 119.300 0.105 0.000 2.848 128 C HA 0.911 5.371 4.460 0.000 0.000 0.317 128 C C 0.771 175.767 174.990 0.010 0.000 1.260 128 C CA -0.436 58.620 59.018 0.065 0.000 1.656 128 C CB 1.537 29.320 27.740 0.071 0.000 2.174 128 C HN 1.161 nan 8.230 nan 0.000 0.479 129 G N 0.139 108.940 108.800 0.001 0.000 2.477 129 G HA2 0.726 4.686 3.960 0.000 0.000 0.304 129 G HA3 0.726 4.686 3.960 0.000 0.000 0.304 129 G C -0.845 174.045 174.900 -0.015 0.000 1.175 129 G CA 0.116 45.205 45.100 -0.018 0.000 0.907 129 G HN 1.407 nan 8.290 nan 0.000 0.509 130 A N 0.757 123.561 122.820 -0.025 0.000 2.604 130 A HA 0.709 5.029 4.320 0.000 0.000 0.295 130 A C 0.211 177.731 177.584 -0.106 0.000 1.067 130 A CA -0.715 51.289 52.037 -0.056 0.000 0.683 130 A CB 1.417 20.396 19.000 -0.034 0.000 1.281 130 A HN 0.615 nan 8.150 nan 0.000 0.407 131 R N 0.218 120.591 120.500 -0.211 0.000 2.404 131 R HA 0.216 4.556 4.340 0.000 0.000 0.237 131 R C -0.436 175.670 176.300 -0.323 0.000 0.907 131 R CA 0.744 56.540 56.100 -0.506 0.000 1.063 131 R CB 0.671 30.554 30.300 -0.695 0.000 1.134 131 R HN 0.894 nan 8.270 nan 0.000 0.529 132 D N -1.571 118.741 120.400 -0.147 0.000 2.725 132 D HA -0.079 4.561 4.640 0.000 0.000 0.292 132 D C 0.194 176.473 176.300 -0.034 0.000 1.288 132 D CA -0.669 53.291 54.000 -0.067 0.000 0.784 132 D CB 0.517 41.276 40.800 -0.068 0.000 1.308 132 D HN -0.156 nan 8.370 nan 0.000 0.429 133 L N 1.402 122.626 121.223 0.001 0.000 2.083 133 L HA 0.103 4.443 4.340 0.000 0.000 0.209 133 L C 2.354 179.213 176.870 -0.018 0.000 1.083 133 L CA 2.882 57.733 54.840 0.018 0.000 0.752 133 L CB -0.923 41.179 42.059 0.073 0.000 0.899 133 L HN 0.730 nan 8.230 nan 0.000 0.433 134 G N -0.341 108.424 108.800 -0.058 0.000 2.459 134 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 134 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 134 G C 1.328 176.180 174.900 -0.080 0.000 1.183 134 G CA 0.896 45.941 45.100 -0.093 0.000 0.776 134 G HN 0.674 nan 8.290 nan 0.000 0.552 135 E N 0.442 120.593 120.200 -0.081 0.000 2.216 135 E HA 0.291 4.641 4.350 0.000 0.000 0.192 135 E C 2.568 179.124 176.600 -0.073 0.000 0.988 135 E CA 0.714 57.060 56.400 -0.089 0.000 0.834 135 E CB -0.290 29.352 29.700 -0.097 0.000 0.772 135 E HN 0.335 nan 8.360 nan 0.000 0.479 136 A N 1.655 124.449 122.820 -0.044 0.000 1.883 136 A HA -0.150 4.170 4.320 0.000 0.000 0.217 136 A C 2.200 179.780 177.584 -0.007 0.000 1.186 136 A CA 1.193 53.223 52.037 -0.013 0.000 0.624 136 A CB -0.535 18.472 19.000 0.012 0.000 0.822 136 A HN 0.242 nan 8.150 nan 0.000 0.444 137 L N -0.318 120.898 121.223 -0.012 0.000 2.093 137 L HA -0.085 4.255 4.340 0.000 0.000 0.208 137 L C 2.603 179.455 176.870 -0.030 0.000 1.085 137 L CA 1.618 56.453 54.840 -0.008 0.000 0.755 137 L CB -0.896 41.157 42.059 -0.009 0.000 0.904 137 L HN 0.361 nan 8.230 nan 0.000 0.435 138 R N -1.212 119.252 120.500 -0.060 0.000 2.066 138 R HA -0.157 4.183 4.340 0.000 0.000 0.232 138 R C 2.317 178.556 176.300 -0.101 0.000 1.131 138 R CA 1.066 57.116 56.100 -0.083 0.000 0.955 138 R CB -0.261 29.972 30.300 -0.113 0.000 0.851 138 R HN 0.127 nan 8.270 nan 0.000 0.432 139 R N 0.880 121.307 120.500 -0.122 0.000 2.103 139 R HA -0.082 4.258 4.340 0.000 0.000 0.242 139 R C 2.086 178.354 176.300 -0.053 0.000 1.142 139 R CA 1.401 57.424 56.100 -0.128 0.000 0.960 139 R CB -0.507 29.737 30.300 -0.092 0.000 0.858 139 R HN 0.252 nan 8.270 nan 0.000 0.439 140 I N -0.397 120.170 120.570 -0.004 0.000 2.315 140 I HA -0.227 3.943 4.170 0.000 0.000 0.248 140 I C 2.153 178.263 176.117 -0.010 0.000 1.117 140 I CA 1.240 62.567 61.300 0.044 0.000 1.404 140 I CB -0.357 37.691 38.000 0.079 0.000 1.071 140 I HN 0.187 nan 8.210 nan 0.000 0.419 141 A N 0.519 123.328 122.820 -0.019 0.000 2.019 141 A HA -0.186 4.134 4.320 0.000 0.000 0.219 141 A C 2.060 179.684 177.584 0.067 0.000 1.164 141 A CA 1.441 53.482 52.037 0.006 0.000 0.644 141 A CB -0.491 18.506 19.000 -0.006 0.000 0.805 141 A HN 0.502 nan 8.150 nan 0.000 0.449 142 E N -1.888 118.292 120.200 -0.033 0.000 2.478 142 E HA 0.265 4.615 4.350 0.000 0.000 0.194 142 E C 1.168 177.481 176.600 -0.478 0.000 1.045 142 E CA 0.351 56.695 56.400 -0.093 0.000 0.868 142 E CB 0.071 29.710 29.700 -0.102 0.000 0.885 142 E HN 0.700 nan 8.360 nan 0.000 0.505 143 G N 0.990 109.534 108.800 -0.427 0.000 2.260 143 G HA2 -0.185 3.775 3.960 0.000 0.000 0.179 143 G HA3 -0.185 3.775 3.960 0.000 0.000 0.179 143 G C 0.421 175.348 174.900 0.044 0.000 1.002 143 G CA -0.320 44.500 45.100 -0.466 0.000 0.677 143 G HN 0.404 nan 8.290 nan 0.000 0.486 144 A N 0.631 123.489 122.820 0.064 0.000 2.566 144 A HA 0.602 4.922 4.320 0.000 0.000 0.245 144 A C 1.572 179.374 177.584 0.362 0.000 1.056 144 A CA 1.505 53.663 52.037 0.201 0.000 0.757 144 A CB 0.492 19.575 19.000 0.139 0.000 0.979 144 A HN 1.784 nan 8.150 nan 0.000 0.508 145 A N 2.729 125.739 122.820 0.318 0.000 2.195 145 A HA 0.485 4.805 4.320 0.000 0.000 0.210 145 A C 0.693 178.391 177.584 0.190 0.000 1.165 145 A CA 0.967 53.102 52.037 0.163 0.000 0.806 145 A CB -0.053 18.942 19.000 -0.008 0.000 0.847 145 A HN 1.085 nan 8.150 nan 0.000 0.482 146 M N 0.373 120.120 119.600 0.246 0.000 2.365 146 M HA 0.486 4.966 4.480 0.000 0.000 0.287 146 M C -2.479 173.893 176.300 0.121 0.000 1.154 146 M CA -0.606 54.780 55.300 0.143 0.000 0.941 146 M CB 1.505 34.127 32.600 0.037 0.000 1.704 146 M HN -0.055 nan 8.290 nan 0.000 0.479 147 I N 4.037 124.666 120.570 0.098 0.000 2.562 147 I HA 0.586 4.756 4.170 0.000 0.000 0.301 147 I C -0.488 175.687 176.117 0.096 0.000 1.003 147 I CA -0.491 60.860 61.300 0.085 0.000 1.127 147 I CB 2.057 40.109 38.000 0.086 0.000 1.304 147 I HN 0.787 nan 8.210 nan 0.000 0.446 148 R N 2.087 122.620 120.500 0.054 0.000 2.532 148 R HA 0.576 4.916 4.340 0.000 0.000 0.297 148 R C -1.228 175.100 176.300 0.047 0.000 0.984 148 R CA -0.546 55.602 56.100 0.079 0.000 0.884 148 R CB 1.148 31.396 30.300 -0.087 0.000 1.182 148 R HN 0.480 nan 8.270 nan 0.000 0.442 149 T N 4.857 119.464 114.554 0.089 0.000 2.738 149 T HA 0.105 4.455 4.350 0.000 0.000 0.294 149 T C -0.032 174.722 174.700 0.091 0.000 0.914 149 T CA -0.390 61.760 62.100 0.083 0.000 1.052 149 T CB 0.257 69.181 68.868 0.094 0.000 0.897 149 T HN 0.572 nan 8.240 nan 0.000 0.522 150 K N 2.234 122.690 120.400 0.092 0.000 2.126 150 K HA 0.717 5.037 4.320 0.000 0.000 0.257 150 K C 0.575 177.285 176.600 0.183 0.000 1.007 150 K CA -0.934 55.407 56.287 0.091 0.000 0.928 150 K CB 1.020 33.547 32.500 0.045 0.000 1.013 150 K HN 0.509 nan 8.250 nan 0.000 0.473 151 G N 0.892 109.735 108.800 0.071 0.000 3.340 151 G HA2 0.216 4.176 3.960 0.000 0.000 0.176 151 G HA3 0.216 4.176 3.960 0.000 0.000 0.176 151 G C -1.222 173.687 174.900 0.014 0.000 1.103 151 G CA -0.697 44.404 45.100 0.001 0.000 0.779 151 G HN 0.642 nan 8.290 nan 0.000 0.673 152 E N 0.840 121.032 120.200 -0.012 0.000 2.092 152 E HA 0.532 4.882 4.350 0.000 0.000 0.271 152 E C -0.089 176.510 176.600 -0.002 0.000 0.919 152 E CA -0.539 55.860 56.400 -0.002 0.000 0.760 152 E CB 1.735 31.428 29.700 -0.011 0.000 1.106 152 E HN 0.583 nan 8.360 nan 0.000 0.408 153 A N 2.567 125.388 122.820 0.001 0.000 2.511 153 A HA 0.404 4.724 4.320 0.000 0.000 0.242 153 A C 1.221 178.808 177.584 0.004 0.000 1.069 153 A CA 0.544 52.581 52.037 0.001 0.000 0.763 153 A CB -0.189 18.809 19.000 -0.003 0.000 1.001 153 A HN 0.865 nan 8.150 nan 0.000 0.498 154 G N 1.892 110.697 108.800 0.009 0.000 2.366 154 G HA2 -0.174 3.786 3.960 0.000 0.000 0.299 154 G HA3 -0.174 3.786 3.960 0.000 0.000 0.299 154 G C 0.566 175.471 174.900 0.007 0.000 1.020 154 G CA 1.364 46.471 45.100 0.012 0.000 1.026 154 G HN 2.134 nan 8.290 nan 0.000 0.512 155 T N -4.383 110.172 114.554 0.003 0.000 2.986 155 T HA 0.465 4.815 4.350 0.000 0.000 0.264 155 T C 2.153 176.851 174.700 -0.003 0.000 0.964 155 T CA 1.329 63.428 62.100 -0.001 0.000 0.895 155 T CB 0.621 69.486 68.868 -0.005 0.000 1.163 155 T HN 2.073 nan 8.240 nan 0.000 0.517 156 G N 1.977 110.775 108.800 -0.004 0.000 2.153 156 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 156 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 156 G C -0.100 174.792 174.900 -0.012 0.000 0.994 156 G CA 0.138 45.234 45.100 -0.006 0.000 0.698 156 G HN 0.745 nan 8.290 nan 0.000 0.521 157 N N 0.071 118.762 118.700 -0.016 0.000 2.518 157 N HA 0.419 5.159 4.740 0.000 0.000 0.254 157 N C 1.448 176.939 175.510 -0.032 0.000 0.979 157 N CA 0.106 53.142 53.050 -0.023 0.000 0.930 157 N CB 1.624 40.098 38.487 -0.023 0.000 1.152 157 N HN 0.486 nan 8.380 nan 0.000 0.505 158 V N 1.919 121.812 119.914 -0.034 0.000 3.305 158 V HA -0.048 4.072 4.120 0.000 0.000 0.269 158 V C 2.129 178.184 176.094 -0.065 0.000 1.157 158 V CA 0.729 63.003 62.300 -0.044 0.000 1.157 158 V CB -0.780 31.019 31.823 -0.039 0.000 0.772 158 V HN 0.381 nan 8.190 nan 0.000 0.498 159 V N 1.022 120.898 119.914 -0.063 0.000 2.250 159 V HA -0.306 3.814 4.120 0.000 0.000 0.253 159 V C 2.901 178.913 176.094 -0.136 0.000 1.065 159 V CA 2.890 65.143 62.300 -0.079 0.000 1.039 159 V CB -0.344 31.443 31.823 -0.061 0.000 0.647 159 V HN 0.660 nan 8.190 nan 0.000 0.446 160 E N -0.041 120.057 120.200 -0.171 0.000 2.106 160 E HA -0.117 4.233 4.350 0.000 0.000 0.192 160 E C 2.285 178.624 176.600 -0.435 0.000 0.984 160 E CA 1.438 57.628 56.400 -0.349 0.000 0.806 160 E CB -0.733 28.801 29.700 -0.276 0.000 0.750 160 E HN 0.706 nan 8.360 nan 0.000 0.458 161 A N 1.096 123.793 122.820 -0.205 0.000 1.908 161 A HA -0.157 4.163 4.320 0.000 0.000 0.218 161 A C 2.634 180.158 177.584 -0.099 0.000 1.181 161 A CA 1.611 53.580 52.037 -0.113 0.000 0.627 161 A CB -0.743 18.225 19.000 -0.053 0.000 0.818 161 A HN 0.136 nan 8.150 nan 0.000 0.445 162 V N 0.339 120.191 119.914 -0.103 0.000 2.261 162 V HA -0.307 3.813 4.120 0.000 0.000 0.246 162 V C 2.524 178.578 176.094 -0.067 0.000 1.047 162 V CA 2.445 64.702 62.300 -0.072 0.000 1.015 162 V CB -0.749 31.036 31.823 -0.063 0.000 0.642 162 V HN 0.710 nan 8.190 nan 0.000 0.446 163 K N -0.357 119.973 120.400 -0.118 0.000 2.032 163 K HA -0.287 4.033 4.320 0.000 0.000 0.218 163 K C 2.106 178.729 176.600 0.037 0.000 1.054 163 K CA 2.573 58.812 56.287 -0.081 0.000 0.941 163 K CB -0.382 32.016 32.500 -0.170 0.000 0.720 163 K HN 0.700 nan 8.250 nan 0.000 0.449 164 H N -1.053 118.015 119.070 -0.005 0.000 2.389 164 H HA -0.094 4.462 4.556 0.000 0.000 0.299 164 H C 2.086 177.413 175.328 -0.001 0.000 1.081 164 H CA 1.055 57.102 56.048 -0.001 0.000 1.345 164 H CB 0.030 29.791 29.762 -0.001 0.000 1.393 164 H HN 0.218 nan 8.280 nan 0.000 0.520 165 M N 1.140 120.802 119.600 0.103 0.000 2.132 165 M HA -0.104 4.376 4.480 0.000 0.000 0.263 165 M C 1.954 178.273 176.300 0.030 0.000 1.065 165 M CA 1.491 56.819 55.300 0.046 0.000 1.122 165 M CB -0.070 32.529 32.600 -0.001 0.000 1.365 165 M HN -0.002 nan 8.290 nan 0.000 0.411 166 R N -0.966 119.549 120.500 0.025 0.000 2.075 166 R HA -0.140 4.200 4.340 0.000 0.000 0.232 166 R C 2.326 178.647 176.300 0.035 0.000 1.126 166 R CA 1.495 57.606 56.100 0.017 0.000 0.963 166 R CB -0.489 29.817 30.300 0.009 0.000 0.858 166 R HN 0.253 nan 8.270 nan 0.000 0.435 167 R N 1.099 121.636 120.500 0.060 0.000 2.082 167 R HA -0.126 4.214 4.340 0.000 0.000 0.234 167 R C 2.023 178.357 176.300 0.057 0.000 1.136 167 R CA 1.754 57.894 56.100 0.066 0.000 0.935 167 R CB -1.037 29.318 30.300 0.093 0.000 0.842 167 R HN 0.032 nan 8.270 nan 0.000 0.430 168 V N 0.785 120.732 119.914 0.056 0.000 2.255 168 V HA -0.332 3.788 4.120 0.000 0.000 0.247 168 V C 2.454 178.575 176.094 0.044 0.000 1.051 168 V CA 2.244 64.574 62.300 0.049 0.000 1.018 168 V CB -0.472 31.379 31.823 0.046 0.000 0.641 168 V HN 0.350 nan 8.190 nan 0.000 0.445 169 M N -0.599 119.020 119.600 0.032 0.000 2.108 169 M HA -0.222 4.258 4.480 0.000 0.000 0.261 169 M C 2.181 178.493 176.300 0.020 0.000 1.066 169 M CA 1.919 57.230 55.300 0.020 0.000 1.107 169 M CB -1.258 31.343 32.600 0.003 0.000 1.356 169 M HN 0.562 nan 8.290 nan 0.000 0.406 170 E N 0.407 120.621 120.200 0.023 0.000 2.023 170 E HA -0.243 4.107 4.350 0.000 0.000 0.196 170 E C 1.966 178.577 176.600 0.019 0.000 1.003 170 E CA 1.546 57.957 56.400 0.018 0.000 0.809 170 E CB -0.024 29.691 29.700 0.025 0.000 0.755 170 E HN 0.593 nan 8.360 nan 0.000 0.449 171 Q N 0.326 120.154 119.800 0.047 0.000 2.061 171 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 171 Q C 2.439 178.464 176.000 0.042 0.000 0.984 171 Q CA 1.829 57.675 55.803 0.072 0.000 0.846 171 Q CB -0.211 28.624 28.738 0.161 0.000 0.902 171 Q HN 0.429 nan 8.270 nan 0.000 0.421 172 I N 0.771 121.370 120.570 0.049 0.000 2.091 172 I HA -0.357 3.813 4.170 0.000 0.000 0.239 172 I C 2.424 178.546 176.117 0.008 0.000 1.061 172 I CA 1.425 62.748 61.300 0.038 0.000 1.317 172 I CB -0.357 37.665 38.000 0.038 0.000 1.031 172 I HN 0.171 nan 8.210 nan 0.000 0.401 173 K N 0.452 120.853 120.400 0.002 0.000 2.077 173 K HA -0.295 4.025 4.320 0.000 0.000 0.213 173 K C 2.196 178.775 176.600 -0.035 0.000 1.051 173 K CA 1.974 58.255 56.287 -0.011 0.000 0.929 173 K CB -0.138 32.357 32.500 -0.008 0.000 0.715 173 K HN 0.344 nan 8.250 nan 0.000 0.451 174 Q N -0.335 119.429 119.800 -0.060 0.000 2.002 174 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 174 Q C 2.085 177.998 176.000 -0.144 0.000 0.988 174 Q CA 1.784 57.517 55.803 -0.117 0.000 0.843 174 Q CB -0.178 28.452 28.738 -0.180 0.000 0.908 174 Q HN 0.125 nan 8.270 nan 0.000 0.420 175 V N 0.933 120.753 119.914 -0.156 0.000 2.439 175 V HA -0.311 3.809 4.120 0.000 0.000 0.253 175 V C 2.138 178.200 176.094 -0.054 0.000 1.074 175 V CA 2.162 64.391 62.300 -0.118 0.000 1.076 175 V CB -0.839 30.978 31.823 -0.009 0.000 0.664 175 V HN 0.505 nan 8.190 nan 0.000 0.461 176 T N -0.883 113.650 114.554 -0.036 0.000 2.849 176 T HA -0.177 4.173 4.350 0.000 0.000 0.270 176 T C 1.382 176.069 174.700 -0.022 0.000 1.066 176 T CA 1.265 63.355 62.100 -0.016 0.000 1.130 176 T CB -0.170 68.693 68.868 -0.008 0.000 0.864 176 T HN 0.497 nan 8.240 nan 0.000 0.481 177 K N 0.237 120.613 120.400 -0.039 0.000 2.593 177 K HA 0.347 4.667 4.320 0.000 0.000 0.208 177 K C -0.288 176.284 176.600 -0.046 0.000 1.051 177 K CA -0.136 56.130 56.287 -0.036 0.000 1.111 177 K CB 0.380 32.858 32.500 -0.035 0.000 0.849 177 K HN 0.336 nan 8.250 nan 0.000 0.479 178 M N 0.930 120.499 119.600 -0.051 0.000 2.478 178 M HA 0.233 4.713 4.480 0.000 0.000 0.327 178 M C 0.040 176.326 176.300 -0.023 0.000 1.187 178 M CA -0.607 54.662 55.300 -0.052 0.000 1.022 178 M CB 1.434 33.987 32.600 -0.078 0.000 1.629 178 M HN -0.087 nan 8.290 nan 0.000 0.461 179 E N 1.162 121.353 120.200 -0.016 0.000 2.313 179 E HA 0.053 4.403 4.350 0.000 0.000 0.272 179 E C 0.012 176.615 176.600 0.004 0.000 1.038 179 E CA -0.012 56.385 56.400 -0.004 0.000 0.863 179 E CB 1.128 30.826 29.700 -0.004 0.000 1.060 179 E HN 0.650 nan 8.360 nan 0.000 0.402 180 D N 1.841 122.246 120.400 0.008 0.000 2.192 180 D HA -0.270 4.370 4.640 0.000 0.000 0.189 180 D C 1.580 177.891 176.300 0.019 0.000 1.007 180 D CA 2.224 56.233 54.000 0.014 0.000 0.859 180 D CB 0.299 41.106 40.800 0.011 0.000 0.936 180 D HN 0.550 nan 8.370 nan 0.000 0.447 181 E N 0.671 120.880 120.200 0.015 0.000 2.209 181 E HA -0.242 4.108 4.350 0.000 0.000 0.196 181 E C 1.730 178.346 176.600 0.026 0.000 0.993 181 E CA 1.238 57.648 56.400 0.018 0.000 0.819 181 E CB -0.522 29.185 29.700 0.012 0.000 0.745 181 E HN 0.564 nan 8.360 nan 0.000 0.477 182 E N 0.101 120.314 120.200 0.023 0.000 2.112 182 E HA -0.054 4.296 4.350 0.000 0.000 0.190 182 E C 2.102 178.742 176.600 0.066 0.000 0.979 182 E CA 0.346 56.764 56.400 0.030 0.000 0.814 182 E CB -0.021 29.677 29.700 -0.003 0.000 0.762 182 E HN 0.098 nan 8.360 nan 0.000 0.460 183 L N 0.590 121.848 121.223 0.058 0.000 1.994 183 L HA -0.176 4.164 4.340 0.000 0.000 0.208 183 L C 2.335 179.268 176.870 0.104 0.000 1.071 183 L CA 1.343 56.239 54.840 0.093 0.000 0.745 183 L CB -0.678 41.416 42.059 0.058 0.000 0.892 183 L HN 0.008 nan 8.230 nan 0.000 0.431 184 V N -0.490 119.461 119.914 0.062 0.000 2.392 184 V HA -0.327 3.793 4.120 0.000 0.000 0.249 184 V C 2.642 178.766 176.094 0.050 0.000 1.059 184 V CA 1.657 63.983 62.300 0.044 0.000 1.051 184 V CB -1.056 30.783 31.823 0.027 0.000 0.658 184 V HN 0.539 nan 8.190 nan 0.000 0.455 185 A N -1.110 121.750 122.820 0.067 0.000 1.873 185 A HA -0.247 4.073 4.320 0.000 0.000 0.215 185 A C 2.169 179.816 177.584 0.105 0.000 1.186 185 A CA 1.899 53.978 52.037 0.070 0.000 0.616 185 A CB -0.811 18.230 19.000 0.069 0.000 0.823 185 A HN 0.572 nan 8.150 nan 0.000 0.442 186 Y N 1.131 121.429 120.300 -0.004 0.000 2.165 186 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 186 Y C 2.503 178.399 175.900 -0.006 0.000 1.155 186 Y CA 1.188 59.286 58.100 -0.004 0.000 1.164 186 Y CB -0.916 37.543 38.460 -0.003 0.000 0.978 186 Y HN 0.239 nan 8.280 nan 0.000 0.513 187 G N -0.081 108.718 108.800 -0.003 0.000 2.469 187 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 187 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 187 G C 1.797 176.626 174.900 -0.117 0.000 1.150 187 G CA 1.167 46.216 45.100 -0.085 0.000 0.763 187 G HN 0.436 nan 8.290 nan 0.000 0.561 188 K N 0.467 120.826 120.400 -0.068 0.000 2.026 188 K HA -0.098 4.222 4.320 0.000 0.000 0.208 188 K C 2.333 178.875 176.600 -0.096 0.000 1.048 188 K CA 1.593 57.842 56.287 -0.063 0.000 0.929 188 K CB -0.260 32.224 32.500 -0.028 0.000 0.713 188 K HN 0.448 nan 8.250 nan 0.000 0.439 189 E N 0.851 120.982 120.200 -0.114 0.000 2.023 189 E HA -0.205 4.145 4.350 0.000 0.000 0.196 189 E C 1.837 178.312 176.600 -0.208 0.000 1.003 189 E CA 1.944 58.264 56.400 -0.132 0.000 0.809 189 E CB -0.211 29.435 29.700 -0.090 0.000 0.755 189 E HN 0.587 nan 8.360 nan 0.000 0.449 190 I N -2.653 117.686 120.570 -0.385 0.000 3.812 190 I HA 0.342 4.512 4.170 0.000 0.000 0.320 190 I C 0.899 176.880 176.117 -0.226 0.000 1.276 190 I CA 0.401 61.494 61.300 -0.344 0.000 1.164 190 I CB -0.123 37.553 38.000 -0.540 0.000 1.009 190 I HN 0.211 nan 8.210 nan 0.000 0.431 191 G N 1.947 110.639 108.800 -0.181 0.000 2.366 191 G HA2 -0.117 3.843 3.960 0.000 0.000 0.299 191 G HA3 -0.117 3.843 3.960 0.000 0.000 0.299 191 G C 0.082 174.914 174.900 -0.113 0.000 1.020 191 G CA 0.303 45.329 45.100 -0.123 0.000 1.026 191 G HN 1.023 nan 8.290 nan 0.000 0.512 192 A N 0.468 123.216 122.820 -0.120 0.000 2.401 192 A HA 0.948 5.268 4.320 0.000 0.000 0.310 192 A C -2.125 175.426 177.584 -0.055 0.000 1.075 192 A CA -1.622 50.364 52.037 -0.084 0.000 0.746 192 A CB 1.915 20.863 19.000 -0.086 0.000 1.277 192 A HN 0.251 nan 8.150 nan 0.000 0.425 193 P HA 0.024 nan 4.420 nan 0.000 0.266 193 P C 0.998 178.292 177.300 -0.010 0.000 1.215 193 P CA 0.178 63.263 63.100 -0.024 0.000 0.763 193 P CB 1.164 32.850 31.700 -0.024 0.000 0.806 194 V N 3.540 123.451 119.914 -0.005 0.000 2.380 194 V HA -0.245 3.875 4.120 0.000 0.000 0.251 194 V C 2.336 178.437 176.094 0.011 0.000 1.063 194 V CA 2.016 64.323 62.300 0.011 0.000 1.055 194 V CB -0.742 31.087 31.823 0.011 0.000 0.657 194 V HN 0.468 nan 8.190 nan 0.000 0.455 195 E N -0.071 120.128 120.200 -0.002 0.000 2.085 195 E HA -0.183 4.167 4.350 0.000 0.000 0.194 195 E C 2.098 178.699 176.600 0.001 0.000 0.994 195 E CA 1.660 58.057 56.400 -0.006 0.000 0.801 195 E CB -0.396 29.291 29.700 -0.021 0.000 0.743 195 E HN 0.616 nan 8.360 nan 0.000 0.453 196 L N 0.063 121.286 121.223 0.000 0.000 2.156 196 L HA -0.104 4.236 4.340 0.000 0.000 0.208 196 L C 2.535 179.424 176.870 0.032 0.000 1.095 196 L CA 0.412 55.259 54.840 0.012 0.000 0.770 196 L CB -0.280 41.784 42.059 0.007 0.000 0.914 196 L HN 0.118 nan 8.230 nan 0.000 0.439 197 L N -0.523 120.723 121.223 0.038 0.000 2.046 197 L HA -0.184 4.156 4.340 0.000 0.000 0.208 197 L C 2.841 179.742 176.870 0.052 0.000 1.077 197 L CA 1.218 56.096 54.840 0.063 0.000 0.747 197 L CB -0.374 41.739 42.059 0.089 0.000 0.896 197 L HN 0.229 nan 8.230 nan 0.000 0.432 198 R N -0.388 120.134 120.500 0.038 0.000 2.120 198 R HA -0.206 4.134 4.340 0.000 0.000 0.234 198 R C 2.106 178.425 176.300 0.031 0.000 1.123 198 R CA 1.314 57.432 56.100 0.030 0.000 0.975 198 R CB -0.202 30.111 30.300 0.021 0.000 0.866 198 R HN 0.274 nan 8.270 nan 0.000 0.446 199 E N 0.827 121.047 120.200 0.033 0.000 2.072 199 E HA -0.102 4.248 4.350 0.000 0.000 0.190 199 E C 1.885 178.514 176.600 0.048 0.000 0.982 199 E CA 0.959 57.383 56.400 0.040 0.000 0.803 199 E CB -0.047 29.677 29.700 0.041 0.000 0.755 199 E HN -0.005 nan 8.360 nan 0.000 0.453 200 V N 1.523 121.468 119.914 0.051 0.000 2.343 200 V HA -0.233 3.887 4.120 0.000 0.000 0.247 200 V C 2.531 178.650 176.094 0.043 0.000 1.051 200 V CA 1.957 64.290 62.300 0.054 0.000 1.036 200 V CB -0.614 31.246 31.823 0.062 0.000 0.654 200 V HN 0.297 nan 8.190 nan 0.000 0.451 201 K N 0.937 121.360 120.400 0.037 0.000 2.103 201 K HA -0.224 4.096 4.320 0.000 0.000 0.207 201 K C 2.331 178.946 176.600 0.024 0.000 1.048 201 K CA 2.022 58.324 56.287 0.025 0.000 0.930 201 K CB -0.116 32.397 32.500 0.021 0.000 0.716 201 K HN 0.667 nan 8.250 nan 0.000 0.444 202 R N -0.051 120.466 120.500 0.029 0.000 2.057 202 R HA 0.029 4.369 4.340 0.000 0.000 0.224 202 R C 2.594 178.913 176.300 0.032 0.000 1.136 202 R CA 0.731 56.848 56.100 0.028 0.000 0.968 202 R CB -0.833 29.485 30.300 0.029 0.000 0.863 202 R HN 0.056 nan 8.270 nan 0.000 0.433 203 L N 0.918 122.166 121.223 0.041 0.000 2.265 203 L HA 0.054 4.394 4.340 0.000 0.000 0.215 203 L C 1.377 178.271 176.870 0.039 0.000 1.117 203 L CA 1.212 56.079 54.840 0.045 0.000 0.782 203 L CB -0.688 41.406 42.059 0.058 0.000 0.914 203 L HN 0.764 nan 8.230 nan 0.000 0.441 204 G N 1.147 109.968 108.800 0.035 0.000 2.155 204 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 204 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 204 G C 0.304 175.224 174.900 0.034 0.000 0.983 204 G CA 0.718 45.835 45.100 0.029 0.000 0.676 204 G HN 0.606 nan 8.290 nan 0.000 0.528 205 R N -2.001 118.525 120.500 0.043 0.000 2.756 205 R HA 0.726 5.066 4.340 0.000 0.000 0.273 205 R C -0.281 176.056 176.300 0.062 0.000 1.030 205 R CA -1.304 54.825 56.100 0.049 0.000 0.887 205 R CB 0.584 30.914 30.300 0.049 0.000 1.274 205 R HN 0.127 nan 8.270 nan 0.000 0.461 206 L N 1.589 122.853 121.223 0.069 0.000 2.483 206 L HA 0.184 4.524 4.340 0.000 0.000 0.275 206 L C -1.219 175.712 176.870 0.103 0.000 1.220 206 L CA -1.527 53.364 54.840 0.084 0.000 0.833 206 L CB 0.789 42.901 42.059 0.089 0.000 1.102 206 L HN 0.648 nan 8.230 nan 0.000 0.490 207 P HA 0.026 nan 4.420 nan 0.000 0.253 207 P C -0.493 176.934 177.300 0.211 0.000 1.260 207 P CA 0.437 63.637 63.100 0.166 0.000 0.800 207 P CB 0.101 31.905 31.700 0.174 0.000 1.162 208 V N -4.942 115.075 119.914 0.172 0.000 3.206 208 V HA 0.450 4.570 4.120 0.000 0.000 0.305 208 V C -0.206 175.958 176.094 0.117 0.000 1.257 208 V CA -1.318 61.072 62.300 0.150 0.000 1.057 208 V CB 1.721 33.656 31.823 0.187 0.000 1.075 208 V HN -0.335 nan 8.190 nan 0.000 0.443 209 V N 2.566 122.536 119.914 0.094 0.000 2.673 209 V HA 0.224 4.345 4.120 0.000 0.000 0.303 209 V C 0.253 176.443 176.094 0.161 0.000 1.046 209 V CA 0.557 62.930 62.300 0.121 0.000 1.126 209 V CB 0.535 32.405 31.823 0.078 0.000 0.934 209 V HN 1.013 nan 8.190 nan 0.000 0.487 210 N N 3.837 122.675 118.700 0.229 0.000 2.442 210 N HA 0.438 5.178 4.740 0.000 0.000 0.274 210 N C -1.321 174.421 175.510 0.388 0.000 1.002 210 N CA -0.408 52.786 53.050 0.240 0.000 0.910 210 N CB 0.803 39.373 38.487 0.138 0.000 1.244 210 N HN 0.329 nan 8.380 nan 0.000 0.492 211 F N 1.283 121.277 119.950 0.073 0.000 2.470 211 F HA 0.703 5.230 4.527 0.000 0.000 0.329 211 F C 0.815 176.674 175.800 0.099 0.000 1.072 211 F CA -1.218 56.836 58.000 0.090 0.000 0.989 211 F CB 1.521 40.640 39.000 0.199 0.000 1.193 211 F HN 0.456 nan 8.300 nan 0.000 0.481 212 A N 1.691 124.584 122.820 0.121 0.000 2.316 212 A HA 0.856 5.176 4.320 0.000 0.000 0.284 212 A C -0.791 176.891 177.584 0.163 0.000 1.115 212 A CA 0.104 52.187 52.037 0.075 0.000 0.812 212 A CB 0.304 19.280 19.000 -0.040 0.000 1.064 212 A HN 1.123 nan 8.150 nan 0.000 0.489 213 A N 0.403 123.288 122.820 0.108 0.000 2.594 213 A HA 0.800 5.120 4.320 0.000 0.000 0.296 213 A C 0.021 177.626 177.584 0.035 0.000 1.061 213 A CA 0.143 52.239 52.037 0.099 0.000 0.689 213 A CB 0.736 19.753 19.000 0.028 0.000 1.280 213 A HN 2.813 nan 8.150 nan 0.000 0.406 214 G N -0.121 108.697 108.800 0.029 0.000 3.251 214 G HA2 0.535 4.495 3.960 0.000 0.000 0.680 214 G HA3 0.535 4.495 3.960 0.000 0.000 0.680 214 G C 1.266 176.164 174.900 -0.002 0.000 1.129 214 G CA 0.996 46.100 45.100 0.008 0.000 0.994 214 G HN 2.981 nan 8.290 nan 0.000 0.450 215 G N -0.728 108.071 108.800 -0.001 0.000 2.176 215 G HA2 0.004 3.964 3.960 0.000 0.000 0.232 215 G HA3 0.004 3.964 3.960 0.000 0.000 0.232 215 G C 0.655 175.549 174.900 -0.011 0.000 0.986 215 G CA 0.415 45.509 45.100 -0.009 0.000 0.643 215 G HN 1.925 nan 8.290 nan 0.000 0.522 216 V N 1.177 121.088 119.914 -0.005 0.000 2.446 216 V HA 0.513 4.633 4.120 0.000 0.000 0.276 216 V C 1.212 177.297 176.094 -0.015 0.000 1.030 216 V CA 1.307 63.599 62.300 -0.013 0.000 1.033 216 V CB 1.143 32.959 31.823 -0.012 0.000 0.993 216 V HN 1.079 nan 8.190 nan 0.000 0.477 217 A N 4.263 127.071 122.820 -0.019 0.000 2.551 217 A HA 0.484 4.804 4.320 0.000 0.000 0.252 217 A C 0.701 178.270 177.584 -0.025 0.000 1.199 217 A CA 0.608 52.633 52.037 -0.021 0.000 0.972 217 A CB 0.530 19.521 19.000 -0.015 0.000 1.153 217 A HN 0.821 nan 8.150 nan 0.000 0.559 218 T N -5.110 109.430 114.554 -0.023 0.000 2.889 218 T HA 0.512 4.862 4.350 0.000 0.000 0.315 218 T C -2.774 171.917 174.700 -0.016 0.000 1.291 218 T CA -1.213 60.875 62.100 -0.020 0.000 1.028 218 T CB 1.751 70.611 68.868 -0.013 0.000 1.235 218 T HN -0.188 nan 8.240 nan 0.000 0.491 219 P HA -0.140 nan 4.420 nan 0.000 0.216 219 P C 1.745 179.053 177.300 0.013 0.000 1.154 219 P CA 2.168 65.269 63.100 0.002 0.000 0.865 219 P CB -0.224 31.481 31.700 0.008 0.000 0.789 220 A N -0.325 122.502 122.820 0.011 0.000 1.908 220 A HA -0.263 4.057 4.320 0.000 0.000 0.218 220 A C 1.993 179.583 177.584 0.009 0.000 1.181 220 A CA 2.351 54.398 52.037 0.018 0.000 0.627 220 A CB -1.541 17.467 19.000 0.012 0.000 0.818 220 A HN 0.116 nan 8.150 nan 0.000 0.445 221 D N 0.048 120.445 120.400 -0.006 0.000 2.104 221 D HA -0.087 4.553 4.640 0.000 0.000 0.194 221 D C 2.252 178.534 176.300 -0.029 0.000 0.994 221 D CA 1.730 55.719 54.000 -0.018 0.000 0.830 221 D CB -0.506 40.282 40.800 -0.021 0.000 0.959 221 D HN 0.435 nan 8.370 nan 0.000 0.452 222 A N 0.865 123.669 122.820 -0.027 0.000 1.908 222 A HA -0.080 4.240 4.320 0.000 0.000 0.218 222 A C 2.306 179.862 177.584 -0.046 0.000 1.181 222 A CA 2.452 54.461 52.037 -0.047 0.000 0.627 222 A CB -0.888 18.090 19.000 -0.038 0.000 0.818 222 A HN 0.244 nan 8.150 nan 0.000 0.445 223 A N -0.628 122.202 122.820 0.016 0.000 1.902 223 A HA -0.048 4.272 4.320 0.000 0.000 0.217 223 A C 2.134 179.723 177.584 0.008 0.000 1.181 223 A CA 1.766 53.855 52.037 0.087 0.000 0.623 223 A CB -0.631 18.460 19.000 0.152 0.000 0.818 223 A HN 0.651 nan 8.150 nan 0.000 0.443 224 L N -0.884 120.330 121.223 -0.014 0.000 1.989 224 L HA -0.186 4.154 4.340 0.000 0.000 0.211 224 L C 2.388 179.185 176.870 -0.123 0.000 1.071 224 L CA 2.118 56.931 54.840 -0.044 0.000 0.749 224 L CB -0.534 41.507 42.059 -0.030 0.000 0.890 224 L HN 0.297 nan 8.230 nan 0.000 0.431 225 M N -1.319 118.202 119.600 -0.131 0.000 2.106 225 M HA -0.252 4.228 4.480 0.000 0.000 0.259 225 M C 2.179 178.307 176.300 -0.287 0.000 1.068 225 M CA 1.745 56.943 55.300 -0.170 0.000 1.100 225 M CB -1.177 31.334 32.600 -0.148 0.000 1.351 225 M HN 0.305 nan 8.290 nan 0.000 0.404 226 M N -1.128 118.230 119.600 -0.404 0.000 2.175 226 M HA -0.101 4.379 4.480 0.000 0.000 0.264 226 M C 2.195 177.918 176.300 -0.961 0.000 1.063 226 M CA 1.380 56.227 55.300 -0.755 0.000 1.119 226 M CB -1.126 30.833 32.600 -1.067 0.000 1.377 226 M HN 0.315 nan 8.290 nan 0.000 0.415 227 M N -0.473 118.724 119.600 -0.672 0.000 2.279 227 M HA -0.169 4.311 4.480 0.000 0.000 0.264 227 M C 1.263 177.390 176.300 -0.289 0.000 1.062 227 M CA 1.001 56.032 55.300 -0.449 0.000 1.099 227 M CB -0.304 32.247 32.600 -0.081 0.000 1.394 227 M HN 0.114 nan 8.290 nan 0.000 0.426 228 L N -0.574 120.502 121.223 -0.245 0.000 2.591 228 L HA 0.194 4.534 4.340 0.000 0.000 0.228 228 L C 1.424 178.197 176.870 -0.163 0.000 1.133 228 L CA 0.897 55.644 54.840 -0.155 0.000 0.880 228 L CB -0.731 41.262 42.059 -0.109 0.000 1.033 228 L HN 0.521 nan 8.230 nan 0.000 0.450 229 G N -1.629 107.019 108.800 -0.252 0.000 2.148 229 G HA2 -0.137 3.823 3.960 0.000 0.000 0.203 229 G HA3 -0.137 3.823 3.960 0.000 0.000 0.203 229 G C 0.505 175.297 174.900 -0.180 0.000 0.993 229 G CA -0.024 44.958 45.100 -0.197 0.000 0.661 229 G HN 0.610 nan 8.290 nan 0.000 0.518 230 A N -0.124 122.553 122.820 -0.237 0.000 2.332 230 A HA 0.608 4.928 4.320 0.000 0.000 0.258 230 A C 1.053 178.478 177.584 -0.265 0.000 1.087 230 A CA 0.577 52.487 52.037 -0.213 0.000 0.802 230 A CB 0.433 19.286 19.000 -0.246 0.000 1.042 230 A HN 0.107 nan 8.150 nan 0.000 0.489 231 D N -0.097 120.164 120.400 -0.232 0.000 2.354 231 D HA 0.321 4.961 4.640 0.000 0.000 0.209 231 D C 0.802 176.719 176.300 -0.637 0.000 1.015 231 D CA 1.647 55.521 54.000 -0.210 0.000 0.867 231 D CB 0.569 41.446 40.800 0.128 0.000 0.933 231 D HN 0.847 nan 8.370 nan 0.000 0.520 232 G N -0.419 107.644 108.800 -1.228 0.000 2.313 232 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 232 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 232 G C -1.556 172.538 174.900 -1.343 0.000 1.356 232 G CA -0.258 43.898 45.100 -1.573 0.000 0.833 232 G HN 0.109 nan 8.290 nan 0.000 0.552 233 V N -2.724 116.755 119.914 -0.726 0.000 2.962 233 V HA 0.903 5.023 4.120 0.000 0.000 0.313 233 V C -1.052 175.023 176.094 -0.031 0.000 1.099 233 V CA -1.340 60.827 62.300 -0.223 0.000 0.971 233 V CB 1.889 33.627 31.823 -0.142 0.000 1.028 233 V HN 0.725 nan 8.190 nan 0.000 0.430 234 F N 1.574 121.554 119.950 0.050 0.000 2.436 234 F HA 0.785 5.312 4.527 0.000 0.000 0.340 234 F C 0.022 175.817 175.800 -0.009 0.000 1.113 234 F CA -0.513 57.508 58.000 0.034 0.000 1.022 234 F CB 2.137 41.153 39.000 0.026 0.000 1.128 234 F HN 0.388 nan 8.300 nan 0.000 0.466 235 V N 3.571 123.568 119.914 0.139 0.000 2.525 235 V HA 0.539 4.659 4.120 0.000 0.000 0.299 235 V C 0.239 176.378 176.094 0.075 0.000 1.034 235 V CA -0.350 61.990 62.300 0.066 0.000 0.863 235 V CB 1.123 32.940 31.823 -0.010 0.000 0.999 235 V HN 0.947 nan 8.190 nan 0.000 0.423 236 G N 2.339 111.186 108.800 0.078 0.000 2.613 236 G HA2 0.046 4.006 3.960 0.000 0.000 0.218 236 G HA3 0.046 4.006 3.960 0.000 0.000 0.218 236 G C 1.348 176.305 174.900 0.096 0.000 1.508 236 G CA 0.993 46.152 45.100 0.098 0.000 0.788 236 G HN 0.578 nan 8.290 nan 0.000 0.603 237 S N 1.191 116.932 115.700 0.069 0.000 2.368 237 S HA -0.019 4.451 4.470 0.000 0.000 0.224 237 S C 2.443 177.062 174.600 0.032 0.000 1.029 237 S CA 1.190 59.429 58.200 0.065 0.000 0.988 237 S CB -0.649 62.578 63.200 0.044 0.000 0.838 237 S HN 0.535 nan 8.310 nan 0.000 0.462 238 G N 1.315 110.117 108.800 0.003 0.000 2.499 238 G HA2 -0.167 3.793 3.960 0.000 0.000 0.221 238 G HA3 -0.167 3.793 3.960 0.000 0.000 0.221 238 G C 1.231 176.088 174.900 -0.073 0.000 1.109 238 G CA 0.759 45.844 45.100 -0.026 0.000 0.749 238 G HN 0.497 nan 8.290 nan 0.000 0.568 239 I N -1.371 119.115 120.570 -0.139 0.000 2.685 239 I HA 0.167 4.337 4.170 0.000 0.000 0.251 239 I C 1.820 177.731 176.117 -0.344 0.000 1.102 239 I CA 0.237 61.350 61.300 -0.313 0.000 1.442 239 I CB 0.026 37.692 38.000 -0.556 0.000 1.194 239 I HN 0.016 nan 8.210 nan 0.000 0.448 240 F N 0.960 120.914 119.950 0.006 0.000 2.710 240 F HA 0.042 4.569 4.527 0.000 0.000 0.298 240 F C 1.880 177.682 175.800 0.004 0.000 1.137 240 F CA 0.629 58.632 58.000 0.005 0.000 1.444 240 F CB -0.243 38.761 39.000 0.005 0.000 1.111 240 F HN -0.151 nan 8.300 nan 0.000 0.580 241 K N 0.496 120.966 120.400 0.117 0.000 2.417 241 K HA 0.163 4.483 4.320 0.000 0.000 0.196 241 K C 0.676 177.300 176.600 0.040 0.000 1.023 241 K CA 0.179 56.512 56.287 0.076 0.000 1.122 241 K CB -0.249 32.285 32.500 0.056 0.000 0.850 241 K HN 0.278 nan 8.250 nan 0.000 0.521 242 S N -0.716 114.999 115.700 0.024 0.000 2.722 242 S HA 0.381 4.851 4.470 0.000 0.000 0.292 242 S C 1.149 175.760 174.600 0.018 0.000 1.135 242 S CA -0.788 57.415 58.200 0.006 0.000 1.003 242 S CB 2.041 65.226 63.200 -0.024 0.000 1.067 242 S HN -0.209 nan 8.310 nan 0.000 0.546 243 K N 0.677 121.084 120.400 0.011 0.000 1.978 243 K HA -0.046 4.274 4.320 0.000 0.000 0.214 243 K C 0.251 176.864 176.600 0.021 0.000 1.049 243 K CA 1.670 57.967 56.287 0.016 0.000 0.939 243 K CB -0.714 31.791 32.500 0.009 0.000 0.721 243 K HN 0.781 nan 8.250 nan 0.000 0.441 244 D N 0.325 120.730 120.400 0.008 0.000 2.479 244 D HA 0.183 4.823 4.640 0.000 0.000 0.247 244 D C -2.093 174.202 176.300 -0.009 0.000 1.119 244 D CA -2.499 51.507 54.000 0.010 0.000 0.922 244 D CB 1.267 42.070 40.800 0.004 0.000 1.014 244 D HN -0.193 nan 8.370 nan 0.000 0.510 245 P HA -0.176 nan 4.420 nan 0.000 0.214 245 P C 1.409 178.652 177.300 -0.095 0.000 1.163 245 P CA 1.127 64.179 63.100 -0.080 0.000 0.889 245 P CB 0.269 32.007 31.700 0.063 0.000 0.790 246 R N -0.163 120.337 120.500 -0.001 0.000 2.091 246 R HA -0.215 4.125 4.340 0.000 0.000 0.238 246 R C 2.180 178.466 176.300 -0.023 0.000 1.136 246 R CA 1.807 57.908 56.100 0.001 0.000 0.959 246 R CB -0.375 29.946 30.300 0.035 0.000 0.856 246 R HN -0.081 nan 8.270 nan 0.000 0.437 247 K N 0.521 120.909 120.400 -0.020 0.000 1.985 247 K HA -0.159 4.161 4.320 0.000 0.000 0.210 247 K C 1.982 178.560 176.600 -0.038 0.000 1.047 247 K CA 1.953 58.227 56.287 -0.021 0.000 0.932 247 K CB -0.401 32.091 32.500 -0.014 0.000 0.716 247 K HN 0.094 nan 8.250 nan 0.000 0.439 248 M N 0.405 119.970 119.600 -0.058 0.000 2.080 248 M HA -0.096 4.384 4.480 0.000 0.000 0.260 248 M C 1.871 178.116 176.300 -0.091 0.000 1.068 248 M CA 2.134 57.390 55.300 -0.074 0.000 1.109 248 M CB -0.774 31.767 32.600 -0.099 0.000 1.342 248 M HN 0.205 nan 8.290 nan 0.000 0.405 249 A N 0.004 122.748 122.820 -0.127 0.000 1.883 249 A HA -0.238 4.082 4.320 0.000 0.000 0.217 249 A C 2.205 179.750 177.584 -0.065 0.000 1.186 249 A CA 2.226 54.186 52.037 -0.128 0.000 0.624 249 A CB -0.798 18.108 19.000 -0.156 0.000 0.822 249 A HN 0.629 nan 8.150 nan 0.000 0.444 250 K N -0.486 119.890 120.400 -0.039 0.000 2.147 250 K HA -0.070 4.250 4.320 0.000 0.000 0.205 250 K C 2.284 178.881 176.600 -0.004 0.000 1.049 250 K CA 1.039 57.319 56.287 -0.013 0.000 0.936 250 K CB -0.310 32.188 32.500 -0.004 0.000 0.722 250 K HN 0.476 nan 8.250 nan 0.000 0.446 251 A N 1.448 124.260 122.820 -0.013 0.000 1.898 251 A HA -0.145 4.175 4.320 0.000 0.000 0.216 251 A C 2.154 179.739 177.584 0.002 0.000 1.181 251 A CA 1.215 53.251 52.037 -0.001 0.000 0.620 251 A CB -0.299 18.694 19.000 -0.011 0.000 0.819 251 A HN 0.095 nan 8.150 nan 0.000 0.442 252 M N -0.346 119.241 119.600 -0.022 0.000 2.065 252 M HA -0.132 4.348 4.480 0.000 0.000 0.259 252 M C 2.254 178.545 176.300 -0.015 0.000 1.069 252 M CA 1.405 56.688 55.300 -0.027 0.000 1.110 252 M CB -1.490 31.076 32.600 -0.056 0.000 1.328 252 M HN 0.228 nan 8.290 nan 0.000 0.405 253 V N 0.718 120.622 119.914 -0.016 0.000 2.324 253 V HA -0.270 3.850 4.120 0.000 0.000 0.250 253 V C 2.544 178.654 176.094 0.025 0.000 1.060 253 V CA 1.618 63.914 62.300 -0.006 0.000 1.042 253 V CB -0.661 31.162 31.823 -0.000 0.000 0.650 253 V HN 0.423 nan 8.190 nan 0.000 0.450 254 L N -0.518 120.742 121.223 0.062 0.000 2.217 254 L HA -0.035 4.305 4.340 0.000 0.000 0.211 254 L C 2.581 179.552 176.870 0.168 0.000 1.107 254 L CA 1.083 56.012 54.840 0.149 0.000 0.783 254 L CB -0.593 41.559 42.059 0.155 0.000 0.919 254 L HN 0.349 nan 8.230 nan 0.000 0.442 255 A N -0.448 122.432 122.820 0.101 0.000 1.929 255 A HA -0.103 4.217 4.320 0.000 0.000 0.216 255 A C 2.265 179.927 177.584 0.130 0.000 1.176 255 A CA 1.243 53.348 52.037 0.114 0.000 0.628 255 A CB -0.587 18.453 19.000 0.067 0.000 0.816 255 A HN 0.169 nan 8.150 nan 0.000 0.444 256 V N -0.298 119.652 119.914 0.060 0.000 2.515 256 V HA -0.179 3.941 4.120 0.000 0.000 0.250 256 V C 2.639 178.798 176.094 0.108 0.000 1.058 256 V CA 2.362 64.686 62.300 0.041 0.000 1.064 256 V CB -0.941 30.842 31.823 -0.067 0.000 0.675 256 V HN 0.594 nan 8.190 nan 0.000 0.461 257 T N -1.348 113.195 114.554 -0.018 0.000 2.851 257 T HA -0.045 4.306 4.350 0.000 0.000 0.262 257 T C 0.893 175.315 174.700 -0.463 0.000 1.043 257 T CA 1.101 63.045 62.100 -0.259 0.000 1.140 257 T CB -0.189 68.394 68.868 -0.474 0.000 0.872 257 T HN 0.482 nan 8.240 nan 0.000 0.446 258 Y N 1.808 122.113 120.300 0.008 0.000 2.833 258 Y HA 0.228 4.778 4.550 0.000 0.000 0.339 258 Y C 1.316 177.156 175.900 -0.100 0.000 1.032 258 Y CA -1.874 56.162 58.100 -0.108 0.000 1.450 258 Y CB -0.653 37.763 38.460 -0.075 0.000 1.296 258 Y HN 0.418 nan 8.280 nan 0.000 0.535 259 W N 0.040 121.352 121.300 0.020 0.000 2.421 259 W HA -0.111 4.549 4.660 -0.000 0.000 0.270 259 W C -0.221 176.310 176.519 0.019 0.000 1.233 259 W CA 1.269 58.618 57.345 0.007 0.000 1.226 259 W CB -0.523 28.916 29.460 -0.035 0.000 1.121 259 W HN 0.361 nan 8.180 nan 0.000 0.579 260 D N -0.404 119.519 120.400 -0.794 0.000 2.427 260 D HA 0.021 4.661 4.640 0.000 0.000 0.224 260 D C -0.121 175.999 176.300 -0.301 0.000 1.157 260 D CA -0.131 53.466 54.000 -0.672 0.000 0.828 260 D CB -0.871 39.188 40.800 -1.235 0.000 0.974 260 D HN -0.063 nan 8.370 nan 0.000 0.498 261 N N 0.853 119.465 118.700 -0.148 0.000 2.696 261 N HA 0.188 4.928 4.740 0.000 0.000 0.246 261 N C -2.057 173.432 175.510 -0.035 0.000 1.057 261 N CA -1.730 51.278 53.050 -0.070 0.000 0.867 261 N CB 1.894 40.370 38.487 -0.018 0.000 1.141 261 N HN -0.202 nan 8.380 nan 0.000 0.517 262 P HA -0.152 nan 4.420 nan 0.000 0.216 262 P C 1.412 178.696 177.300 -0.027 0.000 1.153 262 P CA 1.097 64.188 63.100 -0.016 0.000 0.858 262 P CB 0.424 32.115 31.700 -0.015 0.000 0.789 263 R N -0.049 120.424 120.500 -0.044 0.000 2.080 263 R HA -0.134 4.206 4.340 0.000 0.000 0.236 263 R C 2.175 178.435 176.300 -0.067 0.000 1.137 263 R CA 1.700 57.767 56.100 -0.055 0.000 0.943 263 R CB -0.825 29.434 30.300 -0.068 0.000 0.846 263 R HN 0.142 nan 8.270 nan 0.000 0.431 264 I N 0.746 121.261 120.570 -0.092 0.000 2.315 264 I HA -0.263 3.907 4.170 0.000 0.000 0.248 264 I C 2.247 178.338 176.117 -0.043 0.000 1.117 264 I CA 0.916 62.146 61.300 -0.116 0.000 1.404 264 I CB -0.196 37.662 38.000 -0.238 0.000 1.071 264 I HN 0.267 nan 8.210 nan 0.000 0.419 265 L N 0.095 121.315 121.223 -0.004 0.000 2.079 265 L HA -0.238 4.102 4.340 0.000 0.000 0.210 265 L C 2.589 179.462 176.870 0.005 0.000 1.081 265 L CA 1.058 55.912 54.840 0.023 0.000 0.752 265 L CB -0.482 41.602 42.059 0.040 0.000 0.896 265 L HN 0.310 nan 8.230 nan 0.000 0.433 266 L N 0.156 121.374 121.223 -0.009 0.000 2.093 266 L HA -0.199 4.141 4.340 0.000 0.000 0.208 266 L C 2.519 179.378 176.870 -0.018 0.000 1.085 266 L CA 1.747 56.580 54.840 -0.012 0.000 0.755 266 L CB -0.659 41.390 42.059 -0.016 0.000 0.904 266 L HN 0.128 nan 8.230 nan 0.000 0.435 267 K N 0.368 120.750 120.400 -0.030 0.000 2.026 267 K HA -0.183 4.137 4.320 0.000 0.000 0.208 267 K C 2.062 178.647 176.600 -0.025 0.000 1.048 267 K CA 2.182 58.448 56.287 -0.035 0.000 0.929 267 K CB -0.440 32.026 32.500 -0.057 0.000 0.713 267 K HN 0.635 nan 8.250 nan 0.000 0.439 268 I N -1.762 118.796 120.570 -0.019 0.000 3.176 268 I HA -0.028 4.142 4.170 0.000 0.000 0.275 268 I C 1.070 177.184 176.117 -0.005 0.000 1.298 268 I CA 0.892 62.188 61.300 -0.008 0.000 1.445 268 I CB 0.181 38.185 38.000 0.007 0.000 1.075 268 I HN -0.047 nan 8.210 nan 0.000 0.482 269 S N 0.594 116.290 115.700 -0.006 0.000 2.503 269 S HA 0.064 4.534 4.470 0.000 0.000 0.215 269 S C 1.641 176.236 174.600 -0.008 0.000 1.003 269 S CA -0.108 58.089 58.200 -0.005 0.000 0.910 269 S CB -0.010 63.189 63.200 -0.001 0.000 0.790 269 S HN 0.415 nan 8.310 nan 0.000 0.514 270 E N 1.525 121.719 120.200 -0.010 0.000 2.169 270 E HA -0.158 4.192 4.350 0.000 0.000 0.202 270 E C 0.331 176.926 176.600 -0.009 0.000 1.016 270 E CA 1.363 57.756 56.400 -0.011 0.000 0.817 270 E CB -0.105 29.587 29.700 -0.013 0.000 0.736 270 E HN 0.509 nan 8.360 nan 0.000 0.462 271 D N -1.883 118.511 120.400 -0.009 0.000 2.966 271 D HA 0.222 4.862 4.640 0.000 0.000 0.222 271 D C 0.159 176.454 176.300 -0.010 0.000 1.292 271 D CA -0.386 53.608 54.000 -0.009 0.000 0.907 271 D CB 1.036 41.831 40.800 -0.008 0.000 1.621 271 D HN -0.006 nan 8.370 nan 0.000 0.557 272 I N 0.669 121.233 120.570 -0.010 0.000 4.967 272 I HA 0.660 4.830 4.170 0.000 0.000 0.361 272 I C 0.905 177.014 176.117 -0.014 0.000 1.230 272 I CA -0.098 61.194 61.300 -0.014 0.000 1.420 272 I CB 0.439 38.429 38.000 -0.016 0.000 1.716 272 I HN 0.634 nan 8.210 nan 0.000 0.578 273 G N 2.542 111.337 108.800 -0.010 0.000 2.512 273 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 273 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 273 G C -0.970 173.926 174.900 -0.007 0.000 1.295 273 G CA 0.016 45.112 45.100 -0.007 0.000 0.934 273 G HN 0.458 nan 8.290 nan 0.000 0.554 274 E N 1.414 121.611 120.200 -0.004 0.000 2.092 274 E HA 0.655 5.005 4.350 0.000 0.000 0.271 274 E C -2.183 174.414 176.600 -0.005 0.000 0.919 274 E CA -1.827 54.571 56.400 -0.004 0.000 0.760 274 E CB 1.220 30.920 29.700 0.000 0.000 1.106 274 E HN 0.360 nan 8.360 nan 0.000 0.408 275 P HA 0.033 nan 4.420 nan 0.000 0.270 275 P C -0.139 177.158 177.300 -0.005 0.000 1.223 275 P CA 0.023 63.116 63.100 -0.011 0.000 0.785 275 P CB 0.318 32.011 31.700 -0.012 0.000 0.923 276 M N 0.886 120.484 119.600 -0.003 0.000 2.247 276 M HA 0.062 4.542 4.480 0.000 0.000 0.318 276 M C 1.040 177.341 176.300 0.002 0.000 1.054 276 M CA 0.640 55.943 55.300 0.004 0.000 1.117 276 M CB 0.397 33.001 32.600 0.007 0.000 1.515 276 M HN 0.260 nan 8.290 nan 0.000 0.442 277 R N 1.818 122.320 120.500 0.004 0.000 2.081 277 R HA 0.093 4.433 4.340 0.000 0.000 0.235 277 R C 0.946 177.246 176.300 0.001 0.000 1.131 277 R CA 1.229 57.330 56.100 0.002 0.000 0.960 277 R CB -0.602 29.700 30.300 0.004 0.000 0.856 277 R HN 1.098 nan 8.270 nan 0.000 0.436 278 G N 0.319 109.120 108.800 0.002 0.000 2.730 278 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 278 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 278 G C -1.410 173.490 174.900 0.000 0.000 1.343 278 G CA -0.694 44.406 45.100 0.000 0.000 0.826 278 G HN 0.160 nan 8.290 nan 0.000 0.582 279 L N 1.101 122.323 121.223 -0.001 0.000 2.362 279 L HA 0.918 5.258 4.340 0.000 0.000 0.275 279 L C -0.291 176.577 176.870 -0.003 0.000 0.998 279 L CA -0.224 54.615 54.840 -0.001 0.000 0.820 279 L CB 1.959 44.019 42.059 0.001 0.000 1.270 279 L HN 1.064 nan 8.230 nan 0.000 0.415 280 D N 0.000 120.398 120.400 -0.003 0.000 6.856 280 D HA 0.000 4.640 4.640 0.000 0.000 0.175 280 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 280 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683