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 3k4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLSGSN SIDVTGGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDFSE 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 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 2.744 123.941 121.223 -0.044 0.000 2.272 2 L HA 0.846 5.187 4.340 0.002 0.000 0.289 2 L C -1.098 175.738 176.870 -0.057 0.000 1.032 2 L CA 0.759 55.566 54.840 -0.055 0.000 0.810 2 L CB 1.767 43.797 42.059 -0.049 0.000 1.205 2 L HN 0.901 nan 8.230 nan 0.000 0.422 3 T N 6.529 121.039 114.554 -0.073 0.000 2.859 3 T HA 0.640 4.991 4.350 0.002 0.000 0.281 3 T C -0.168 174.499 174.700 -0.054 0.000 1.005 3 T CA -0.157 61.904 62.100 -0.064 0.000 1.025 3 T CB 1.011 69.825 68.868 -0.090 0.000 0.977 3 T HN 0.478 nan 8.240 nan 0.000 0.458 4 I N 3.639 124.179 120.570 -0.050 0.000 2.410 4 I HA 0.382 4.553 4.170 0.002 0.000 0.286 4 I C -1.026 175.061 176.117 -0.050 0.000 1.009 4 I CA -0.966 60.306 61.300 -0.046 0.000 1.111 4 I CB 1.665 39.632 38.000 -0.056 0.000 1.262 4 I HN 0.285 nan 8.210 nan 0.000 0.443 5 L N 7.809 129.025 121.223 -0.013 0.000 2.287 5 L HA 0.438 4.779 4.340 0.002 0.000 0.287 5 L C -0.294 176.594 176.870 0.029 0.000 1.022 5 L CA -0.267 54.586 54.840 0.021 0.000 0.814 5 L CB 1.083 43.175 42.059 0.055 0.000 1.217 5 L HN 0.490 nan 8.230 nan 0.000 0.420 6 K N 6.004 126.412 120.400 0.014 0.000 2.253 6 K HA 0.412 4.733 4.320 0.002 0.000 0.277 6 K C -1.166 175.486 176.600 0.087 0.000 1.053 6 K CA -0.484 55.846 56.287 0.072 0.000 0.892 6 K CB 0.564 33.142 32.500 0.130 0.000 1.102 6 K HN 0.758 nan 8.250 nan 0.000 0.469 7 L N 5.099 126.382 121.223 0.101 0.000 2.356 7 L HA 0.286 4.628 4.340 0.002 0.000 0.282 7 L C 0.698 177.634 176.870 0.111 0.000 1.132 7 L CA -0.474 54.418 54.840 0.086 0.000 0.923 7 L CB 0.716 42.818 42.059 0.071 0.000 1.278 7 L HN 0.880 nan 8.230 nan 0.000 0.436 8 G N 0.873 109.723 108.800 0.083 0.000 3.247 8 G HA2 0.668 4.629 3.960 0.002 0.000 0.163 8 G HA3 0.668 4.629 3.960 0.002 0.000 0.163 8 G C 0.457 175.397 174.900 0.067 0.000 1.206 8 G CA -0.010 45.149 45.100 0.099 0.000 0.918 8 G HN 0.714 nan 8.290 nan 0.000 0.625 9 G N -0.169 108.661 108.800 0.050 0.000 2.661 9 G HA2 -0.132 3.830 3.960 0.002 0.000 0.327 9 G HA3 -0.132 3.830 3.960 0.002 0.000 0.327 9 G C 1.102 176.035 174.900 0.055 0.000 1.320 9 G CA 2.140 47.261 45.100 0.035 0.000 0.997 9 G HN 2.063 nan 8.290 nan 0.000 0.543 10 S N -0.157 115.569 115.700 0.044 0.000 2.741 10 S HA 0.422 4.894 4.470 0.002 0.000 0.247 10 S C 1.895 176.528 174.600 0.054 0.000 1.050 10 S CA 0.717 58.949 58.200 0.053 0.000 1.025 10 S CB -0.146 63.071 63.200 0.030 0.000 0.897 10 S HN 1.432 nan 8.310 nan 0.000 0.508 11 I N -1.436 119.166 120.570 0.054 0.000 2.454 11 I HA -0.036 4.135 4.170 0.002 0.000 0.254 11 I C 1.551 177.701 176.117 0.056 0.000 1.156 11 I CA 1.269 62.597 61.300 0.047 0.000 1.433 11 I CB -0.354 37.668 38.000 0.036 0.000 1.082 11 I HN 0.313 nan 8.210 nan 0.000 0.432 12 L N 0.024 121.298 121.223 0.086 0.000 2.416 12 L HA 0.226 4.568 4.340 0.002 0.000 0.216 12 L C 0.921 177.863 176.870 0.121 0.000 1.098 12 L CA 0.170 55.072 54.840 0.104 0.000 0.840 12 L CB 0.142 42.295 42.059 0.158 0.000 0.981 12 L HN 0.333 nan 8.230 nan 0.000 0.462 13 S N -0.935 114.825 115.700 0.100 0.000 2.548 13 S HA 0.188 4.659 4.470 0.002 0.000 0.278 13 S C -1.731 172.870 174.600 0.001 0.000 1.150 13 S CA -0.801 57.416 58.200 0.028 0.000 0.907 13 S CB 1.583 64.752 63.200 -0.050 0.000 1.108 13 S HN 0.037 nan 8.310 nan 0.000 0.459 14 D N 3.254 123.639 120.400 -0.025 0.000 2.411 14 D HA 0.259 4.901 4.640 0.002 0.000 0.225 14 D C 1.375 177.633 176.300 -0.070 0.000 1.156 14 D CA -0.413 53.568 54.000 -0.032 0.000 0.874 14 D CB 1.035 41.821 40.800 -0.024 0.000 1.034 14 D HN 0.669 nan 8.370 nan 0.000 0.502 15 K N 2.274 122.638 120.400 -0.060 0.000 2.442 15 K HA -0.074 4.248 4.320 0.002 0.000 0.198 15 K C 0.541 177.075 176.600 -0.111 0.000 1.044 15 K CA 0.549 56.784 56.287 -0.087 0.000 0.948 15 K CB 0.238 32.711 32.500 -0.044 0.000 0.762 15 K HN 0.175 nan 8.250 nan 0.000 0.472 16 N N 1.092 119.737 118.700 -0.090 0.000 2.336 16 N HA 0.026 4.767 4.740 0.002 0.000 0.189 16 N C -0.593 174.856 175.510 -0.103 0.000 1.113 16 N CA 0.272 53.267 53.050 -0.091 0.000 0.858 16 N CB 0.819 39.267 38.487 -0.064 0.000 0.970 16 N HN -0.032 nan 8.380 nan 0.000 0.471 17 V N 4.234 124.078 119.914 -0.117 0.000 2.304 17 V HA 0.235 4.356 4.120 0.002 0.000 0.278 17 V C -2.209 173.759 176.094 -0.211 0.000 1.018 17 V CA -1.865 60.361 62.300 -0.123 0.000 0.814 17 V CB 1.780 33.560 31.823 -0.071 0.000 1.021 17 V HN -0.053 nan 8.190 nan 0.000 0.440 18 P HA -0.115 nan 4.420 nan 0.000 0.257 18 P C -0.388 176.601 177.300 -0.518 0.000 1.153 18 P CA 0.714 63.494 63.100 -0.533 0.000 0.762 18 P CB -0.087 31.367 31.700 -0.409 0.000 0.743 19 Y N -0.674 119.282 120.300 -0.574 0.000 3.825 19 Y HA -0.241 4.310 4.550 0.002 0.000 0.221 19 Y C 1.207 176.850 175.900 -0.429 0.000 1.195 19 Y CA 0.951 58.475 58.100 -0.961 0.000 1.699 19 Y CB -2.931 35.058 38.460 -0.784 0.000 1.531 19 Y HN 0.410 nan 8.280 nan 0.000 0.640 20 S N 0.854 116.435 115.700 -0.197 0.000 2.560 20 S HA 0.524 4.996 4.470 0.002 0.000 0.284 20 S C -0.004 174.595 174.600 -0.001 0.000 1.327 20 S CA -0.413 57.754 58.200 -0.055 0.000 1.055 20 S CB 0.352 63.510 63.200 -0.070 0.000 0.868 20 S HN 0.269 nan 8.310 nan 0.000 0.506 21 I N 4.112 124.663 120.570 -0.032 0.000 2.500 21 I HA 0.263 4.435 4.170 0.002 0.000 0.286 21 I C -0.200 175.785 176.117 -0.220 0.000 1.063 21 I CA -0.486 60.673 61.300 -0.235 0.000 1.062 21 I CB 1.943 39.512 38.000 -0.719 0.000 1.223 21 I HN 0.759 nan 8.210 nan 0.000 0.435 22 K N 5.230 125.559 120.400 -0.118 0.000 2.278 22 K HA 0.079 4.401 4.320 0.002 0.000 0.237 22 K C 0.516 177.127 176.600 0.019 0.000 1.229 22 K CA -0.035 56.250 56.287 -0.004 0.000 1.155 22 K CB 0.164 32.682 32.500 0.029 0.000 1.590 22 K HN 0.516 nan 8.250 nan 0.000 0.290 23 W N 1.004 122.357 121.300 0.090 0.000 2.317 23 W HA -0.286 4.375 4.660 0.002 0.000 0.318 23 W C 1.897 178.459 176.519 0.071 0.000 1.227 23 W CA 1.625 59.019 57.345 0.083 0.000 1.269 23 W CB -0.273 29.233 29.460 0.076 0.000 1.155 23 W HN 0.564 nan 8.180 nan 0.000 0.484 24 D N -0.431 120.152 120.400 0.305 0.000 2.104 24 D HA -0.242 4.399 4.640 0.002 0.000 0.194 24 D C 1.877 178.258 176.300 0.135 0.000 0.994 24 D CA 1.832 55.949 54.000 0.194 0.000 0.830 24 D CB -0.585 40.303 40.800 0.146 0.000 0.959 24 D HN 0.077 nan 8.370 nan 0.000 0.452 25 N N -0.681 118.084 118.700 0.107 0.000 2.084 25 N HA -0.162 4.580 4.740 0.002 0.000 0.190 25 N C 1.933 177.475 175.510 0.053 0.000 1.030 25 N CA 0.871 53.962 53.050 0.069 0.000 0.849 25 N CB -0.118 38.403 38.487 0.057 0.000 1.012 25 N HN 0.201 nan 8.380 nan 0.000 0.423 26 L N 1.871 123.127 121.223 0.055 0.000 2.083 26 L HA -0.096 4.246 4.340 0.002 0.000 0.209 26 L C 1.825 178.725 176.870 0.049 0.000 1.083 26 L CA 1.667 56.522 54.840 0.024 0.000 0.752 26 L CB -0.423 41.622 42.059 -0.023 0.000 0.899 26 L HN 0.127 nan 8.230 nan 0.000 0.433 27 E N -0.602 119.671 120.200 0.122 0.000 2.072 27 E HA -0.240 4.111 4.350 0.002 0.000 0.191 27 E C 2.279 178.841 176.600 -0.063 0.000 0.985 27 E CA 1.041 57.519 56.400 0.130 0.000 0.801 27 E CB -0.187 29.670 29.700 0.261 0.000 0.750 27 E HN 0.468 nan 8.360 nan 0.000 0.452 28 R N 1.021 121.513 120.500 -0.015 0.000 2.081 28 R HA -0.141 4.200 4.340 0.002 0.000 0.235 28 R C 2.247 178.488 176.300 -0.097 0.000 1.131 28 R CA 1.160 57.226 56.100 -0.057 0.000 0.960 28 R CB -0.207 30.094 30.300 0.001 0.000 0.856 28 R HN 0.129 nan 8.270 nan 0.000 0.436 29 I N 0.866 121.403 120.570 -0.056 0.000 2.226 29 I HA -0.266 3.906 4.170 0.002 0.000 0.245 29 I C 2.584 178.642 176.117 -0.099 0.000 1.100 29 I CA 1.359 62.636 61.300 -0.039 0.000 1.374 29 I CB -0.372 37.625 38.000 -0.004 0.000 1.057 29 I HN 0.329 nan 8.210 nan 0.000 0.413 30 A N 0.625 123.339 122.820 -0.177 0.000 1.883 30 A HA -0.258 4.063 4.320 0.002 0.000 0.217 30 A C 2.353 179.678 177.584 -0.431 0.000 1.186 30 A CA 1.795 53.674 52.037 -0.263 0.000 0.624 30 A CB -0.630 18.216 19.000 -0.257 0.000 0.822 30 A HN 0.330 nan 8.150 nan 0.000 0.444 31 M N -0.643 118.563 119.600 -0.656 0.000 2.082 31 M HA -0.252 4.229 4.480 0.002 0.000 0.258 31 M C 2.136 178.332 176.300 -0.173 0.000 1.071 31 M CA 2.225 57.242 55.300 -0.472 0.000 1.103 31 M CB -0.768 31.638 32.600 -0.324 0.000 1.307 31 M HN 0.493 nan 8.290 nan 0.000 0.409 32 E N 0.495 120.632 120.200 -0.105 0.000 2.070 32 E HA -0.214 4.137 4.350 0.002 0.000 0.197 32 E C 1.936 178.596 176.600 0.099 0.000 1.004 32 E CA 1.516 57.927 56.400 0.019 0.000 0.805 32 E CB -0.450 29.283 29.700 0.056 0.000 0.744 32 E HN 0.556 nan 8.360 nan 0.000 0.451 33 I N 1.136 121.729 120.570 0.038 0.000 2.335 33 I HA -0.280 3.891 4.170 0.002 0.000 0.251 33 I C 2.498 178.663 176.117 0.081 0.000 1.129 33 I CA 1.011 62.344 61.300 0.055 0.000 1.402 33 I CB -0.179 37.834 38.000 0.021 0.000 1.069 33 I HN 0.005 nan 8.210 nan 0.000 0.424 34 K N 1.475 121.904 120.400 0.048 0.000 2.001 34 K HA -0.133 4.188 4.320 0.002 0.000 0.208 34 K C 1.781 178.458 176.600 0.128 0.000 1.048 34 K CA 1.589 57.926 56.287 0.083 0.000 0.932 34 K CB -0.402 32.140 32.500 0.069 0.000 0.715 34 K HN 0.172 nan 8.250 nan 0.000 0.437 35 N N 0.846 119.610 118.700 0.106 0.000 2.091 35 N HA -0.215 4.526 4.740 0.002 0.000 0.193 35 N C 1.663 177.395 175.510 0.370 0.000 1.021 35 N CA 1.761 54.887 53.050 0.126 0.000 0.862 35 N CB -0.596 37.811 38.487 -0.134 0.000 1.018 35 N HN 0.371 nan 8.380 nan 0.000 0.429 36 A N 1.291 124.378 122.820 0.444 0.000 1.873 36 A HA -0.017 4.304 4.320 0.002 0.000 0.215 36 A C 2.476 180.330 177.584 0.450 0.000 1.186 36 A CA 0.845 53.132 52.037 0.417 0.000 0.616 36 A CB -0.743 18.387 19.000 0.217 0.000 0.823 36 A HN 0.196 nan 8.150 nan 0.000 0.442 37 L N -0.460 120.930 121.223 0.279 0.000 2.017 37 L HA -0.209 4.132 4.340 0.002 0.000 0.208 37 L C 2.115 179.134 176.870 0.248 0.000 1.073 37 L CA 1.541 56.516 54.840 0.225 0.000 0.745 37 L CB -0.705 41.427 42.059 0.121 0.000 0.894 37 L HN 0.293 nan 8.230 nan 0.000 0.432 38 D N -1.036 119.497 120.400 0.221 0.000 2.144 38 D HA -0.230 4.412 4.640 0.002 0.000 0.199 38 D C 1.856 178.275 176.300 0.199 0.000 0.984 38 D CA 1.143 55.248 54.000 0.176 0.000 0.834 38 D CB -0.150 40.737 40.800 0.145 0.000 0.955 38 D HN 0.309 nan 8.370 nan 0.000 0.465 39 Y N 0.195 120.583 120.300 0.146 0.000 2.114 39 Y HA -0.292 4.259 4.550 0.002 0.000 0.284 39 Y C 1.997 177.903 175.900 0.011 0.000 1.143 39 Y CA 1.605 59.750 58.100 0.075 0.000 1.135 39 Y CB -0.599 37.915 38.460 0.090 0.000 0.980 39 Y HN -0.035 nan 8.280 nan 0.000 0.499 40 Y N 0.607 120.998 120.300 0.151 0.000 2.403 40 Y HA -0.205 4.346 4.550 0.002 0.000 0.291 40 Y C 2.559 178.438 175.900 -0.035 0.000 1.143 40 Y CA 1.816 59.938 58.100 0.037 0.000 1.257 40 Y CB -0.285 38.223 38.460 0.080 0.000 0.984 40 Y HN 0.140 nan 8.280 nan 0.000 0.550 41 K N 0.084 120.553 120.400 0.115 0.000 2.044 41 K HA -0.137 4.185 4.320 0.002 0.000 0.204 41 K C 1.598 178.182 176.600 -0.027 0.000 1.049 41 K CA 1.228 57.545 56.287 0.049 0.000 0.945 41 K CB -0.020 32.516 32.500 0.058 0.000 0.724 41 K HN 0.208 nan 8.250 nan 0.000 0.440 42 N N 1.014 119.666 118.700 -0.080 0.000 2.223 42 N HA -0.119 4.622 4.740 0.002 0.000 0.185 42 N C 1.121 176.516 175.510 -0.191 0.000 1.016 42 N CA 0.932 53.905 53.050 -0.129 0.000 0.863 42 N CB 0.008 38.406 38.487 -0.148 0.000 0.983 42 N HN 0.251 nan 8.380 nan 0.000 0.429 43 Q N 0.827 120.453 119.800 -0.290 0.000 2.280 43 Q HA 0.121 4.462 4.340 0.002 0.000 0.202 43 Q C -0.429 175.490 176.000 -0.135 0.000 0.903 43 Q CA -0.207 55.430 55.803 -0.277 0.000 0.948 43 Q CB -0.409 28.054 28.738 -0.458 0.000 1.058 43 Q HN 0.189 nan 8.270 nan 0.000 0.493 44 N N 2.036 120.687 118.700 -0.080 0.000 2.678 44 N HA -0.222 4.519 4.740 0.002 0.000 0.268 44 N C -0.477 175.032 175.510 -0.001 0.000 1.010 44 N CA 1.033 54.067 53.050 -0.027 0.000 0.784 44 N CB -0.736 37.734 38.487 -0.028 0.000 0.905 44 N HN 0.344 nan 8.380 nan 0.000 0.552 45 K N 0.825 121.251 120.400 0.044 0.000 2.443 45 K HA 0.199 4.521 4.320 0.002 0.000 0.252 45 K C -0.645 176.044 176.600 0.149 0.000 0.933 45 K CA -0.684 55.665 56.287 0.103 0.000 0.792 45 K CB 1.318 33.903 32.500 0.141 0.000 1.185 45 K HN -0.070 nan 8.250 nan 0.000 0.425 46 E N 4.221 124.473 120.200 0.086 0.000 2.257 46 E HA 0.111 4.463 4.350 0.002 0.000 0.278 46 E C -0.490 176.116 176.600 0.009 0.000 1.049 46 E CA -0.050 56.376 56.400 0.044 0.000 0.876 46 E CB 1.058 30.770 29.700 0.020 0.000 1.035 46 E HN 0.538 nan 8.360 nan 0.000 0.419 47 I N 2.529 123.066 120.570 -0.055 0.000 2.439 47 I HA 0.187 4.358 4.170 0.002 0.000 0.285 47 I C -0.754 175.286 176.117 -0.129 0.000 1.021 47 I CA -0.752 60.441 61.300 -0.179 0.000 1.091 47 I CB 0.935 38.636 38.000 -0.499 0.000 1.242 47 I HN 0.194 nan 8.210 nan 0.000 0.439 48 K N 7.280 127.619 120.400 -0.102 0.000 2.183 48 K HA 0.525 4.847 4.320 0.002 0.000 0.274 48 K C -1.215 175.334 176.600 -0.086 0.000 1.009 48 K CA -0.680 55.563 56.287 -0.073 0.000 0.888 48 K CB 2.048 34.519 32.500 -0.049 0.000 1.078 48 K HN 0.384 nan 8.250 nan 0.000 0.459 49 L N 4.298 125.482 121.223 -0.066 0.000 2.385 49 L HA 0.533 4.875 4.340 0.002 0.000 0.273 49 L C -1.421 175.434 176.870 -0.024 0.000 0.990 49 L CA -0.446 54.358 54.840 -0.059 0.000 0.821 49 L CB 1.350 43.368 42.059 -0.067 0.000 1.279 49 L HN 0.591 nan 8.230 nan 0.000 0.412 50 I N 5.683 126.243 120.570 -0.017 0.000 2.465 50 I HA 0.427 4.598 4.170 0.002 0.000 0.291 50 I C -0.861 175.268 176.117 0.020 0.000 1.014 50 I CA -0.640 60.665 61.300 0.009 0.000 1.093 50 I CB 1.844 39.850 38.000 0.010 0.000 1.267 50 I HN 0.497 nan 8.210 nan 0.000 0.431 51 L N 6.449 127.697 121.223 0.042 0.000 2.331 51 L HA 0.714 5.056 4.340 0.002 0.000 0.275 51 L C -0.730 176.190 176.870 0.083 0.000 1.022 51 L CA -0.976 53.900 54.840 0.060 0.000 0.812 51 L CB 1.933 44.032 42.059 0.065 0.000 1.257 51 L HN 0.236 nan 8.230 nan 0.000 0.435 52 V N 0.806 120.774 119.914 0.090 0.000 2.709 52 V HA 0.472 4.593 4.120 0.002 0.000 0.308 52 V C -0.939 175.234 176.094 0.132 0.000 1.062 52 V CA -0.675 61.674 62.300 0.082 0.000 0.901 52 V CB 1.815 33.684 31.823 0.077 0.000 1.003 52 V HN 0.953 nan 8.190 nan 0.000 0.425 53 H N 1.400 120.506 119.070 0.061 0.000 2.865 53 H HA 0.904 5.462 4.556 0.002 0.000 0.372 53 H C 0.104 175.507 175.328 0.126 0.000 1.173 53 H CA -0.213 55.868 56.048 0.055 0.000 1.147 53 H CB 1.877 31.596 29.762 -0.073 0.000 1.805 53 H HN 0.742 nan 8.280 nan 0.000 0.553 54 G N -0.613 108.349 108.800 0.269 0.000 2.574 54 G HA2 0.383 4.345 3.960 0.002 0.000 0.248 54 G HA3 0.383 4.345 3.960 0.002 0.000 0.248 54 G C 0.773 175.899 174.900 0.376 0.000 1.422 54 G CA -0.669 44.571 45.100 0.234 0.000 1.051 54 G HN 0.875 nan 8.290 nan 0.000 0.560 55 G N -1.388 107.569 108.800 0.262 0.000 2.662 55 G HA2 0.405 4.366 3.960 0.002 0.000 0.212 55 G HA3 0.405 4.366 3.960 0.002 0.000 0.212 55 G C 1.281 176.280 174.900 0.164 0.000 1.141 55 G CA 1.012 46.248 45.100 0.228 0.000 0.797 55 G HN 1.713 nan 8.290 nan 0.000 0.531 56 G N 0.561 109.464 108.800 0.172 0.000 2.627 56 G HA2 -0.041 3.921 3.960 0.002 0.000 0.312 56 G HA3 -0.041 3.921 3.960 0.002 0.000 0.312 56 G C 1.332 176.201 174.900 -0.051 0.000 1.299 56 G CA 1.138 46.256 45.100 0.030 0.000 0.989 56 G HN 1.296 nan 8.290 nan 0.000 0.547 57 A N -0.757 121.965 122.820 -0.163 0.000 2.276 57 A HA 0.637 4.959 4.320 0.002 0.000 0.212 57 A C 1.632 178.941 177.584 -0.458 0.000 1.230 57 A CA 1.422 53.282 52.037 -0.295 0.000 0.844 57 A CB -0.326 18.454 19.000 -0.368 0.000 0.860 57 A HN 0.559 nan 8.150 nan 0.000 0.486 58 F N -1.616 118.151 119.950 -0.304 0.000 2.490 58 F HA 0.217 4.745 4.527 0.002 0.000 0.280 58 F C 2.439 178.195 175.800 -0.074 0.000 1.030 58 F CA 0.704 58.627 58.000 -0.127 0.000 1.367 58 F CB -0.466 38.436 39.000 -0.163 0.000 1.131 58 F HN 0.275 nan 8.300 nan 0.000 0.632 59 G N -0.189 108.668 108.800 0.095 0.000 2.556 59 G HA2 -0.178 3.783 3.960 0.002 0.000 0.215 59 G HA3 -0.178 3.783 3.960 0.002 0.000 0.215 59 G C 1.460 176.328 174.900 -0.052 0.000 1.258 59 G CA 0.776 45.867 45.100 -0.016 0.000 0.811 59 G HN 0.258 nan 8.290 nan 0.000 0.557 60 H N 1.618 120.692 119.070 0.008 0.000 2.352 60 H HA -0.065 4.492 4.556 0.002 0.000 0.299 60 H C 0.415 175.718 175.328 -0.043 0.000 1.097 60 H CA 1.913 57.957 56.048 -0.007 0.000 1.311 60 H CB -1.234 28.515 29.762 -0.022 0.000 1.377 60 H HN 0.252 nan 8.280 nan 0.000 0.504 61 P HA -0.128 nan 4.420 nan 0.000 0.216 61 P C 1.981 179.247 177.300 -0.057 0.000 1.153 61 P CA 1.064 64.105 63.100 -0.100 0.000 0.858 61 P CB -0.042 31.483 31.700 -0.292 0.000 0.789 62 V N -0.132 119.773 119.914 -0.016 0.000 2.379 62 V HA -0.152 3.969 4.120 0.002 0.000 0.245 62 V C 2.506 178.699 176.094 0.165 0.000 1.044 62 V CA 2.003 64.347 62.300 0.073 0.000 1.036 62 V CB -1.820 30.061 31.823 0.097 0.000 0.664 62 V HN 0.083 nan 8.190 nan 0.000 0.453 63 A N -0.080 122.829 122.820 0.148 0.000 1.930 63 A HA -0.203 4.118 4.320 0.002 0.000 0.217 63 A C 2.275 179.993 177.584 0.223 0.000 1.175 63 A CA 1.768 53.956 52.037 0.252 0.000 0.627 63 A CB -0.436 18.687 19.000 0.204 0.000 0.815 63 A HN 0.516 nan 8.150 nan 0.000 0.443 64 K N 0.174 120.639 120.400 0.108 0.000 2.059 64 K HA -0.240 4.081 4.320 0.002 0.000 0.212 64 K C 1.890 178.468 176.600 -0.036 0.000 1.050 64 K CA 2.088 58.387 56.287 0.020 0.000 0.927 64 K CB -0.258 32.232 32.500 -0.016 0.000 0.714 64 K HN 0.508 nan 8.250 nan 0.000 0.447 65 K N -0.344 120.003 120.400 -0.089 0.000 2.218 65 K HA -0.183 4.139 4.320 0.002 0.000 0.205 65 K C 0.996 177.358 176.600 -0.395 0.000 1.046 65 K CA 1.424 57.536 56.287 -0.291 0.000 0.933 65 K CB -0.119 32.105 32.500 -0.460 0.000 0.728 65 K HN 0.287 nan 8.250 nan 0.000 0.454 66 Y N 0.140 120.462 120.300 0.036 0.000 2.681 66 Y HA 0.310 4.861 4.550 0.002 0.000 0.267 66 Y C -0.000 175.906 175.900 0.010 0.000 1.166 66 Y CA -0.403 57.742 58.100 0.076 0.000 1.209 66 Y CB 0.481 39.038 38.460 0.161 0.000 1.161 66 Y HN -0.123 nan 8.280 nan 0.000 0.534 67 L N 1.310 122.516 121.223 -0.029 0.000 2.365 67 L HA 0.570 4.911 4.340 0.002 0.000 0.273 67 L C -0.652 176.133 176.870 -0.143 0.000 1.000 67 L CA -0.781 53.925 54.840 -0.224 0.000 0.819 67 L CB 1.636 43.499 42.059 -0.326 0.000 1.284 67 L HN -0.131 nan 8.230 nan 0.000 0.418 68 K N 3.702 124.016 120.400 -0.143 0.000 2.482 68 K HA 0.551 4.872 4.320 0.002 0.000 0.257 68 K C -1.176 175.369 176.600 -0.092 0.000 0.969 68 K CA -0.703 55.529 56.287 -0.091 0.000 0.842 68 K CB 2.840 35.310 32.500 -0.051 0.000 1.359 68 K HN 0.326 nan 8.250 nan 0.000 0.441 69 I N 1.854 122.382 120.570 -0.070 0.000 2.291 69 I HA 0.239 4.411 4.170 0.002 0.000 0.290 69 I C 0.218 176.310 176.117 -0.040 0.000 1.050 69 I CA -0.227 61.037 61.300 -0.059 0.000 1.245 69 I CB 0.622 38.590 38.000 -0.054 0.000 1.405 69 I HN 0.579 nan 8.210 nan 0.000 0.478 70 E N 5.913 126.093 120.200 -0.034 0.000 2.191 70 E HA 0.191 4.542 4.350 0.002 0.000 0.263 70 E C -0.349 176.241 176.600 -0.016 0.000 0.881 70 E CA -0.366 56.022 56.400 -0.019 0.000 0.757 70 E CB 0.939 30.634 29.700 -0.009 0.000 1.147 70 E HN 0.530 nan 8.360 nan 0.000 0.414 71 D N 3.680 124.072 120.400 -0.013 0.000 2.772 71 D HA -0.216 4.425 4.640 0.002 0.000 0.233 71 D C 0.704 176.995 176.300 -0.015 0.000 1.143 71 D CA 2.173 56.166 54.000 -0.011 0.000 0.700 71 D CB -1.196 39.601 40.800 -0.006 0.000 1.076 71 D HN 0.965 nan 8.370 nan 0.000 0.430 72 G N -1.157 107.631 108.800 -0.020 0.000 2.253 72 G HA2 -0.363 3.598 3.960 0.002 0.000 0.251 72 G HA3 -0.363 3.598 3.960 0.002 0.000 0.251 72 G C 0.539 175.422 174.900 -0.029 0.000 0.998 72 G CA 0.821 45.907 45.100 -0.024 0.000 0.621 72 G HN 0.625 nan 8.290 nan 0.000 0.524 73 K N 0.395 120.778 120.400 -0.028 0.000 2.177 73 K HA 0.574 4.895 4.320 0.002 0.000 0.238 73 K C 0.166 176.735 176.600 -0.053 0.000 1.015 73 K CA -0.739 55.527 56.287 -0.034 0.000 0.922 73 K CB 1.067 33.553 32.500 -0.023 0.000 1.127 73 K HN 0.128 nan 8.250 nan 0.000 0.469 74 K N 1.001 121.360 120.400 -0.069 0.000 2.185 74 K HA 0.429 4.750 4.320 0.002 0.000 0.271 74 K C -0.488 176.050 176.600 -0.103 0.000 1.013 74 K CA -0.272 55.945 56.287 -0.117 0.000 0.943 74 K CB 0.770 33.181 32.500 -0.148 0.000 0.998 74 K HN 0.437 nan 8.250 nan 0.000 0.468 75 I N 2.035 122.518 120.570 -0.144 0.000 2.722 75 I HA 0.273 4.444 4.170 0.002 0.000 0.292 75 I C -1.514 174.538 176.117 -0.108 0.000 1.267 75 I CA -0.837 60.426 61.300 -0.061 0.000 1.036 75 I CB 1.155 39.164 38.000 0.016 0.000 1.281 75 I HN 0.422 nan 8.210 nan 0.000 0.423 76 F N 7.427 127.435 119.950 0.097 0.000 2.410 76 F HA 0.531 5.059 4.527 0.002 0.000 0.348 76 F C 0.438 176.289 175.800 0.085 0.000 1.106 76 F CA -0.183 57.867 58.000 0.083 0.000 1.163 76 F CB 1.136 40.174 39.000 0.063 0.000 1.129 76 F HN 0.221 nan 8.300 nan 0.000 0.516 77 I N -0.023 120.709 120.570 0.269 0.000 2.957 77 I HA 0.525 4.697 4.170 0.002 0.000 0.310 77 I C -0.138 176.120 176.117 0.236 0.000 1.063 77 I CA -1.147 60.275 61.300 0.203 0.000 1.033 77 I CB 1.818 39.900 38.000 0.138 0.000 1.230 77 I HN 0.515 nan 8.210 nan 0.000 0.447 78 N N 2.742 121.548 118.700 0.176 0.000 2.716 78 N HA -0.154 4.587 4.740 0.002 0.000 0.250 78 N C 0.503 176.063 175.510 0.083 0.000 1.033 78 N CA 0.713 53.874 53.050 0.185 0.000 0.727 78 N CB -0.515 38.144 38.487 0.286 0.000 0.950 78 N HN 0.659 nan 8.380 nan 0.000 0.541 79 M N -0.124 119.442 119.600 -0.056 0.000 2.659 79 M HA -0.036 4.446 4.480 0.002 0.000 0.243 79 M C 1.935 178.154 176.300 -0.137 0.000 1.111 79 M CA 0.787 55.916 55.300 -0.284 0.000 1.070 79 M CB -0.370 31.798 32.600 -0.720 0.000 1.525 79 M HN 0.276 nan 8.290 nan 0.000 0.517 80 E N -0.016 120.169 120.200 -0.025 0.000 2.274 80 E HA -0.152 4.199 4.350 0.002 0.000 0.194 80 E C 1.204 177.824 176.600 0.033 0.000 0.996 80 E CA 0.889 57.298 56.400 0.016 0.000 0.840 80 E CB -0.062 29.661 29.700 0.038 0.000 0.772 80 E HN 0.309 nan 8.360 nan 0.000 0.491 81 K N 0.332 120.738 120.400 0.010 0.000 2.306 81 K HA 0.159 4.480 4.320 0.002 0.000 0.200 81 K C 2.199 178.675 176.600 -0.207 0.000 1.083 81 K CA 0.910 57.218 56.287 0.035 0.000 0.959 81 K CB -0.305 32.300 32.500 0.176 0.000 0.994 81 K HN 0.237 nan 8.250 nan 0.000 0.492 82 G N 0.915 109.305 108.800 -0.683 0.000 2.440 82 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 82 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 82 G C 1.525 176.057 174.900 -0.614 0.000 1.154 82 G CA 0.507 44.751 45.100 -1.426 0.000 0.767 82 G HN 0.211 nan 8.290 nan 0.000 0.552 83 F N 0.008 119.683 119.950 -0.458 0.000 2.095 83 F HA -0.056 4.473 4.527 0.002 0.000 0.298 83 F C 2.412 178.172 175.800 -0.067 0.000 1.104 83 F CA 1.886 59.724 58.000 -0.272 0.000 1.232 83 F CB -0.115 38.783 39.000 -0.171 0.000 0.987 83 F HN 0.303 nan 8.300 nan 0.000 0.475 84 W N 1.302 122.668 121.300 0.108 0.000 2.381 84 W HA -0.177 4.484 4.660 0.001 0.000 0.301 84 W C 1.976 178.483 176.519 -0.019 0.000 1.205 84 W CA 1.226 58.618 57.345 0.078 0.000 1.285 84 W CB -0.181 29.321 29.460 0.070 0.000 1.133 84 W HN -0.001 nan 8.180 nan 0.000 0.521 85 E N 1.039 121.099 120.200 -0.232 0.000 2.097 85 E HA -0.237 4.114 4.350 0.002 0.000 0.196 85 E C 2.006 178.422 176.600 -0.306 0.000 1.000 85 E CA 1.904 58.117 56.400 -0.311 0.000 0.804 85 E CB -0.811 28.847 29.700 -0.070 0.000 0.740 85 E HN 0.489 nan 8.360 nan 0.000 0.454 86 I N 0.763 121.162 120.570 -0.285 0.000 2.286 86 I HA -0.236 3.936 4.170 0.002 0.000 0.245 86 I C 2.619 178.569 176.117 -0.278 0.000 1.104 86 I CA 0.763 61.917 61.300 -0.243 0.000 1.397 86 I CB -0.230 37.598 38.000 -0.286 0.000 1.072 86 I HN 0.056 nan 8.210 nan 0.000 0.417 87 Q N 0.453 120.048 119.800 -0.341 0.000 2.061 87 Q HA -0.277 4.065 4.340 0.002 0.000 0.204 87 Q C 2.388 178.167 176.000 -0.367 0.000 0.984 87 Q CA 1.746 57.403 55.803 -0.244 0.000 0.846 87 Q CB -0.213 28.525 28.738 -0.001 0.000 0.902 87 Q HN 0.384 nan 8.270 nan 0.000 0.421 88 R N -0.005 120.031 120.500 -0.774 0.000 2.083 88 R HA -0.178 4.164 4.340 0.002 0.000 0.237 88 R C 2.185 178.291 176.300 -0.324 0.000 1.137 88 R CA 1.409 57.013 56.100 -0.826 0.000 0.951 88 R CB -0.274 29.331 30.300 -1.160 0.000 0.851 88 R HN 0.255 nan 8.270 nan 0.000 0.434 89 A N 0.481 123.184 122.820 -0.195 0.000 1.902 89 A HA -0.156 4.165 4.320 0.002 0.000 0.217 89 A C 2.106 179.741 177.584 0.084 0.000 1.181 89 A CA 1.355 53.432 52.037 0.068 0.000 0.623 89 A CB -0.308 18.799 19.000 0.177 0.000 0.818 89 A HN 0.255 nan 8.150 nan 0.000 0.443 90 M N -0.723 118.850 119.600 -0.046 0.000 2.175 90 M HA -0.039 4.442 4.480 0.002 0.000 0.264 90 M C 2.113 178.247 176.300 -0.277 0.000 1.063 90 M CA 1.276 56.491 55.300 -0.142 0.000 1.119 90 M CB -1.214 31.284 32.600 -0.171 0.000 1.377 90 M HN 0.398 nan 8.290 nan 0.000 0.415 91 R N -0.450 119.946 120.500 -0.174 0.000 2.081 91 R HA -0.165 4.176 4.340 0.002 0.000 0.235 91 R C 2.331 178.575 176.300 -0.093 0.000 1.131 91 R CA 1.351 57.390 56.100 -0.102 0.000 0.960 91 R CB -0.312 29.979 30.300 -0.014 0.000 0.856 91 R HN 0.126 nan 8.270 nan 0.000 0.436 92 R N 0.505 120.954 120.500 -0.084 0.000 2.080 92 R HA -0.152 4.190 4.340 0.002 0.000 0.236 92 R C 1.858 178.042 176.300 -0.193 0.000 1.137 92 R CA 1.604 57.661 56.100 -0.072 0.000 0.943 92 R CB -1.005 29.311 30.300 0.027 0.000 0.846 92 R HN 0.150 nan 8.270 nan 0.000 0.431 93 F N 1.387 120.952 119.950 -0.642 0.000 2.126 93 F HA -0.149 4.380 4.527 0.002 0.000 0.299 93 F C 1.947 177.465 175.800 -0.471 0.000 1.096 93 F CA 1.924 59.400 58.000 -0.873 0.000 1.255 93 F CB -1.059 37.371 39.000 -0.950 0.000 0.997 93 F HN 0.184 nan 8.300 nan 0.000 0.479 94 N N 0.554 119.077 118.700 -0.296 0.000 2.069 94 N HA -0.219 4.523 4.740 0.002 0.000 0.191 94 N C 1.750 177.161 175.510 -0.165 0.000 1.031 94 N CA 1.775 54.701 53.050 -0.208 0.000 0.852 94 N CB -0.543 37.889 38.487 -0.092 0.000 1.018 94 N HN 0.329 nan 8.380 nan 0.000 0.423 95 N N -0.011 118.625 118.700 -0.108 0.000 2.036 95 N HA -0.153 4.588 4.740 0.002 0.000 0.195 95 N C 1.778 177.256 175.510 -0.054 0.000 1.037 95 N CA 1.514 54.536 53.050 -0.047 0.000 0.855 95 N CB -0.205 38.276 38.487 -0.009 0.000 1.033 95 N HN 0.332 nan 8.380 nan 0.000 0.423 96 I N 1.171 121.685 120.570 -0.094 0.000 2.226 96 I HA -0.241 3.930 4.170 0.002 0.000 0.245 96 I C 2.181 178.220 176.117 -0.129 0.000 1.100 96 I CA 0.943 62.209 61.300 -0.057 0.000 1.374 96 I CB -0.170 37.766 38.000 -0.107 0.000 1.057 96 I HN 0.125 nan 8.210 nan 0.000 0.413 97 I N 0.515 120.898 120.570 -0.312 0.000 2.202 97 I HA -0.265 3.906 4.170 0.002 0.000 0.242 97 I C 2.453 178.482 176.117 -0.146 0.000 1.091 97 I CA 1.546 62.642 61.300 -0.340 0.000 1.368 97 I CB -0.180 37.413 38.000 -0.679 0.000 1.058 97 I HN 0.133 nan 8.210 nan 0.000 0.410 98 I N 0.499 121.007 120.570 -0.103 0.000 2.252 98 I HA -0.276 3.896 4.170 0.002 0.000 0.245 98 I C 2.111 178.240 176.117 0.020 0.000 1.102 98 I CA 1.217 62.505 61.300 -0.019 0.000 1.385 98 I CB -0.520 37.483 38.000 0.006 0.000 1.064 98 I HN 0.214 nan 8.210 nan 0.000 0.414 99 D N 0.797 121.212 120.400 0.025 0.000 2.116 99 D HA -0.177 4.465 4.640 0.002 0.000 0.193 99 D C 2.194 178.546 176.300 0.086 0.000 0.998 99 D CA 1.893 55.927 54.000 0.056 0.000 0.836 99 D CB -0.427 40.417 40.800 0.074 0.000 0.951 99 D HN 0.265 nan 8.370 nan 0.000 0.449 100 T N 1.086 115.707 114.554 0.112 0.000 2.746 100 T HA -0.081 4.270 4.350 0.002 0.000 0.267 100 T C 2.264 177.101 174.700 0.227 0.000 1.039 100 T CA 0.580 62.793 62.100 0.188 0.000 1.142 100 T CB -0.323 68.669 68.868 0.207 0.000 0.866 100 T HN 0.126 nan 8.240 nan 0.000 0.444 101 L N 0.837 122.143 121.223 0.138 0.000 2.042 101 L HA -0.159 4.183 4.340 0.002 0.000 0.210 101 L C 3.065 180.031 176.870 0.161 0.000 1.076 101 L CA 1.242 56.167 54.840 0.142 0.000 0.749 101 L CB -0.626 41.471 42.059 0.063 0.000 0.893 101 L HN 0.221 nan 8.230 nan 0.000 0.432 102 Q N -0.120 119.743 119.800 0.104 0.000 2.124 102 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 102 Q C 2.464 178.499 176.000 0.059 0.000 0.977 102 Q CA 1.828 57.677 55.803 0.076 0.000 0.850 102 Q CB -0.339 28.428 28.738 0.049 0.000 0.901 102 Q HN 0.663 nan 8.270 nan 0.000 0.429 103 S N -0.623 115.103 115.700 0.043 0.000 2.493 103 S HA -0.143 4.329 4.470 0.002 0.000 0.243 103 S C 1.070 175.523 174.600 -0.245 0.000 0.991 103 S CA 0.796 58.939 58.200 -0.095 0.000 0.957 103 S CB -0.325 62.796 63.200 -0.131 0.000 0.756 103 S HN 0.372 nan 8.310 nan 0.000 0.521 104 Y N 1.413 121.732 120.300 0.033 0.000 2.681 104 Y HA 0.301 4.852 4.550 0.002 0.000 0.267 104 Y C 0.110 176.029 175.900 0.032 0.000 1.166 104 Y CA -0.735 57.385 58.100 0.033 0.000 1.209 104 Y CB 0.054 38.536 38.460 0.037 0.000 1.161 104 Y HN 0.095 nan 8.280 nan 0.000 0.534 105 D N 0.363 120.833 120.400 0.117 0.000 2.945 105 D HA -0.217 4.425 4.640 0.002 0.000 0.225 105 D C -0.317 176.040 176.300 0.094 0.000 1.158 105 D CA 0.801 54.852 54.000 0.085 0.000 0.805 105 D CB -1.307 39.534 40.800 0.069 0.000 1.098 105 D HN 0.386 nan 8.370 nan 0.000 0.426 106 I N 1.623 122.259 120.570 0.110 0.000 2.337 106 I HA 0.103 4.275 4.170 0.002 0.000 0.291 106 I C -1.465 174.690 176.117 0.063 0.000 1.046 106 I CA -1.632 59.719 61.300 0.085 0.000 1.324 106 I CB 0.876 38.928 38.000 0.087 0.000 1.409 106 I HN -0.272 nan 8.210 nan 0.000 0.494 107 P HA 0.072 nan 4.420 nan 0.000 0.231 107 P C -0.197 177.126 177.300 0.038 0.000 1.756 107 P CA -0.055 63.069 63.100 0.040 0.000 0.990 107 P CB -0.208 31.511 31.700 0.033 0.000 1.973 108 A N 1.767 124.613 122.820 0.042 0.000 2.371 108 A HA 0.530 4.852 4.320 0.002 0.000 0.257 108 A C 0.406 178.015 177.584 0.042 0.000 1.089 108 A CA -0.277 51.785 52.037 0.042 0.000 0.794 108 A CB 0.598 19.623 19.000 0.042 0.000 1.029 108 A HN 0.320 nan 8.150 nan 0.000 0.488 109 V N -0.532 119.409 119.914 0.046 0.000 3.130 109 V HA 0.845 4.967 4.120 0.002 0.000 0.310 109 V C -0.028 176.105 176.094 0.065 0.000 1.158 109 V CA -0.358 61.971 62.300 0.048 0.000 1.029 109 V CB 1.458 33.304 31.823 0.038 0.000 1.057 109 V HN 1.111 nan 8.190 nan 0.000 0.436 110 S N 2.486 118.229 115.700 0.071 0.000 2.480 110 S HA 0.724 5.195 4.470 0.002 0.000 0.286 110 S C -0.590 174.066 174.600 0.094 0.000 1.180 110 S CA -0.649 57.613 58.200 0.103 0.000 1.075 110 S CB 0.406 63.675 63.200 0.115 0.000 0.996 110 S HN 0.664 nan 8.310 nan 0.000 0.487 111 I N 4.863 125.496 120.570 0.105 0.000 2.382 111 I HA 0.341 4.512 4.170 0.002 0.000 0.285 111 I C 0.051 176.180 176.117 0.020 0.000 1.007 111 I CA -0.272 61.084 61.300 0.095 0.000 1.142 111 I CB 1.164 39.248 38.000 0.140 0.000 1.289 111 I HN 0.772 nan 8.210 nan 0.000 0.453 112 Q N 8.126 127.990 119.800 0.106 0.000 2.466 112 Q HA 0.344 4.686 4.340 0.002 0.000 0.242 112 Q C -1.871 174.198 176.000 0.116 0.000 1.046 112 Q CA -1.595 54.233 55.803 0.042 0.000 0.841 112 Q CB 1.885 30.734 28.738 0.184 0.000 1.193 112 Q HN 0.305 nan 8.270 nan 0.000 0.508 113 P HA -0.239 nan 4.420 nan 0.000 0.216 113 P C 1.272 178.318 177.300 -0.422 0.000 1.153 113 P CA 1.742 64.475 63.100 -0.611 0.000 0.858 113 P CB 0.149 31.505 31.700 -0.573 0.000 0.789 114 S N -1.239 114.372 115.700 -0.149 0.000 2.407 114 S HA -0.190 4.281 4.470 0.002 0.000 0.235 114 S C 1.995 176.702 174.600 0.178 0.000 1.036 114 S CA 1.916 60.133 58.200 0.029 0.000 1.013 114 S CB -1.650 61.569 63.200 0.032 0.000 0.820 114 S HN 0.059 nan 8.310 nan 0.000 0.476 115 S N 0.921 116.747 115.700 0.210 0.000 2.481 115 S HA 0.199 4.670 4.470 0.002 0.000 0.231 115 S C 0.996 175.779 174.600 0.306 0.000 0.996 115 S CA 0.995 59.362 58.200 0.278 0.000 0.942 115 S CB -0.394 62.980 63.200 0.290 0.000 0.768 115 S HN 0.941 nan 8.310 nan 0.000 0.520 116 F N -2.502 117.415 119.950 -0.056 0.000 3.087 116 F HA 0.493 5.022 4.527 0.002 0.000 0.371 116 F C -0.435 175.290 175.800 -0.126 0.000 1.144 116 F CA -0.608 57.345 58.000 -0.077 0.000 1.030 116 F CB 0.404 39.359 39.000 -0.075 0.000 1.366 116 F HN -0.238 nan 8.300 nan 0.000 0.522 117 V N 3.112 122.595 119.914 -0.719 0.000 2.439 117 V HA 0.533 4.655 4.120 0.002 0.000 0.282 117 V C -0.123 175.802 176.094 -0.282 0.000 1.039 117 V CA -0.904 60.990 62.300 -0.677 0.000 0.913 117 V CB 1.699 32.930 31.823 -0.987 0.000 0.983 117 V HN 0.077 nan 8.190 nan 0.000 0.460 118 V N 5.422 125.225 119.914 -0.184 0.000 2.384 118 V HA 0.365 4.487 4.120 0.002 0.000 0.287 118 V C -0.386 175.687 176.094 -0.035 0.000 1.020 118 V CA -0.542 61.718 62.300 -0.067 0.000 0.850 118 V CB 1.497 33.295 31.823 -0.042 0.000 0.987 118 V HN 0.743 nan 8.190 nan 0.000 0.436 119 F N 4.685 124.576 119.950 -0.099 0.000 2.423 119 F HA 0.630 5.158 4.527 0.002 0.000 0.356 119 F C 0.980 176.754 175.800 -0.043 0.000 1.170 119 F CA -0.019 57.938 58.000 -0.072 0.000 1.163 119 F CB 0.125 39.094 39.000 -0.051 0.000 1.318 119 F HN 0.619 nan 8.300 nan 0.000 0.569 120 G N 3.569 112.374 108.800 0.007 0.000 2.702 120 G HA2 0.071 4.033 3.960 0.002 0.000 0.254 120 G HA3 0.071 4.033 3.960 0.002 0.000 0.254 120 G C 0.381 175.291 174.900 0.016 0.000 1.380 120 G CA -0.368 44.771 45.100 0.064 0.000 1.042 120 G HN 0.488 nan 8.290 nan 0.000 0.557 121 D N -0.307 120.115 120.400 0.036 0.000 2.224 121 D HA 0.001 4.642 4.640 0.002 0.000 0.205 121 D C 0.317 176.593 176.300 -0.041 0.000 0.965 121 D CA 1.008 55.025 54.000 0.028 0.000 0.852 121 D CB 0.317 41.145 40.800 0.046 0.000 0.947 121 D HN -0.003 nan 8.370 nan 0.000 0.494 122 K N 1.078 121.444 120.400 -0.057 0.000 2.270 122 K HA 0.292 4.613 4.320 0.002 0.000 0.255 122 K C -0.312 176.200 176.600 -0.147 0.000 0.936 122 K CA -1.099 55.146 56.287 -0.069 0.000 0.809 122 K CB 2.309 34.809 32.500 -0.001 0.000 1.131 122 K HN -0.130 nan 8.250 nan 0.000 0.427 123 L N 2.863 123.949 121.223 -0.228 0.000 2.490 123 L HA 0.131 4.472 4.340 0.002 0.000 0.274 123 L C 0.483 177.260 176.870 -0.156 0.000 1.201 123 L CA 0.495 55.136 54.840 -0.331 0.000 0.869 123 L CB -0.208 41.492 42.059 -0.598 0.000 1.123 123 L HN 0.463 nan 8.230 nan 0.000 0.484 124 I N 5.300 125.796 120.570 -0.124 0.000 2.291 124 I HA 0.209 4.380 4.170 0.002 0.000 0.290 124 I C -0.473 175.632 176.117 -0.019 0.000 1.050 124 I CA 0.109 61.395 61.300 -0.023 0.000 1.245 124 I CB 0.047 38.040 38.000 -0.012 0.000 1.405 124 I HN 0.439 nan 8.210 nan 0.000 0.478 125 F N 6.338 126.223 119.950 -0.109 0.000 3.228 125 F HA 0.213 4.742 4.527 0.003 0.000 0.390 125 F C -0.430 175.489 175.800 0.198 0.000 1.235 125 F CA -1.105 56.830 58.000 -0.108 0.000 1.236 125 F CB 0.721 39.424 39.000 -0.495 0.000 1.855 125 F HN 0.349 nan 8.300 nan 0.000 0.647 126 D N 3.533 124.329 120.400 0.660 0.000 2.358 126 D HA 0.039 4.680 4.640 0.002 0.000 0.258 126 D C 1.076 177.696 176.300 0.535 0.000 1.223 126 D CA 0.322 54.607 54.000 0.476 0.000 0.886 126 D CB 1.591 42.576 40.800 0.309 0.000 1.120 126 D HN 0.558 nan 8.370 nan 0.000 0.482 127 T N 0.042 114.788 114.554 0.321 0.000 3.163 127 T HA 0.073 4.425 4.350 0.002 0.000 0.252 127 T C 1.565 176.332 174.700 0.112 0.000 1.056 127 T CA -0.114 62.111 62.100 0.209 0.000 0.947 127 T CB -0.015 68.863 68.868 0.018 0.000 1.016 127 T HN 0.140 nan 8.240 nan 0.000 0.554 128 S N 2.199 117.958 115.700 0.098 0.000 2.359 128 S HA -0.095 4.376 4.470 0.002 0.000 0.223 128 S C 2.561 177.177 174.600 0.026 0.000 1.039 128 S CA 1.414 59.641 58.200 0.046 0.000 1.042 128 S CB -0.928 62.293 63.200 0.036 0.000 0.915 128 S HN 0.820 nan 8.310 nan 0.000 0.439 129 A N 1.452 124.280 122.820 0.014 0.000 1.908 129 A HA -0.069 4.252 4.320 0.002 0.000 0.218 129 A C 2.100 179.691 177.584 0.011 0.000 1.181 129 A CA 1.319 53.350 52.037 -0.011 0.000 0.627 129 A CB -0.804 18.157 19.000 -0.065 0.000 0.818 129 A HN 0.494 nan 8.150 nan 0.000 0.445 130 I N -0.682 119.915 120.570 0.044 0.000 2.208 130 I HA -0.305 3.866 4.170 0.002 0.000 0.245 130 I C 2.490 178.620 176.117 0.023 0.000 1.097 130 I CA 1.792 63.122 61.300 0.051 0.000 1.363 130 I CB -0.424 37.628 38.000 0.087 0.000 1.051 130 I HN 0.348 nan 8.210 nan 0.000 0.413 131 K N 0.532 120.941 120.400 0.015 0.000 2.032 131 K HA -0.192 4.129 4.320 0.002 0.000 0.209 131 K C 2.047 178.647 176.600 0.000 0.000 1.048 131 K CA 1.321 57.608 56.287 0.000 0.000 0.927 131 K CB -0.072 32.426 32.500 -0.003 0.000 0.712 131 K HN 0.215 nan 8.250 nan 0.000 0.441 132 E N 0.359 120.560 120.200 0.002 0.000 2.204 132 E HA -0.131 4.220 4.350 0.002 0.000 0.194 132 E C 1.926 178.527 176.600 0.001 0.000 0.989 132 E CA 1.137 57.537 56.400 0.000 0.000 0.824 132 E CB -0.056 29.643 29.700 -0.002 0.000 0.756 132 E HN 0.417 nan 8.360 nan 0.000 0.477 133 M N -0.068 119.535 119.600 0.005 0.000 2.156 133 M HA -0.061 4.420 4.480 0.002 0.000 0.264 133 M C 2.374 178.678 176.300 0.006 0.000 1.067 133 M CA 1.054 56.358 55.300 0.008 0.000 1.131 133 M CB -0.249 32.359 32.600 0.014 0.000 1.368 133 M HN 0.036 nan 8.290 nan 0.000 0.416 134 L N 0.235 121.460 121.223 0.003 0.000 2.046 134 L HA -0.221 4.120 4.340 0.002 0.000 0.208 134 L C 2.592 179.458 176.870 -0.005 0.000 1.077 134 L CA 1.344 56.182 54.840 -0.004 0.000 0.747 134 L CB -0.733 41.320 42.059 -0.010 0.000 0.896 134 L HN 0.322 nan 8.230 nan 0.000 0.432 135 K N 0.734 121.131 120.400 -0.004 0.000 2.113 135 K HA -0.200 4.121 4.320 0.002 0.000 0.208 135 K C 1.806 178.405 176.600 -0.001 0.000 1.047 135 K CA 1.564 57.849 56.287 -0.004 0.000 0.928 135 K CB 0.033 32.531 32.500 -0.004 0.000 0.716 135 K HN 0.223 nan 8.250 nan 0.000 0.446 136 R N 0.032 120.533 120.500 0.001 0.000 2.388 136 R HA 0.145 4.486 4.340 0.002 0.000 0.247 136 R C 0.011 176.314 176.300 0.005 0.000 0.931 136 R CA 0.185 56.287 56.100 0.004 0.000 1.082 136 R CB -0.132 30.171 30.300 0.004 0.000 1.135 136 R HN 0.369 nan 8.270 nan 0.000 0.525 137 N N 0.537 119.239 118.700 0.003 0.000 2.782 137 N HA -0.174 4.567 4.740 0.002 0.000 0.251 137 N C -0.617 174.898 175.510 0.008 0.000 1.101 137 N CA 0.026 53.078 53.050 0.004 0.000 0.764 137 N CB -0.548 37.944 38.487 0.007 0.000 1.122 137 N HN 0.185 nan 8.380 nan 0.000 0.561 138 L N 0.699 121.928 121.223 0.010 0.000 2.456 138 L HA 0.355 4.697 4.340 0.002 0.000 0.257 138 L C 0.881 177.760 176.870 0.015 0.000 1.162 138 L CA -0.461 54.388 54.840 0.016 0.000 0.808 138 L CB 1.132 43.201 42.059 0.017 0.000 1.136 138 L HN -0.190 nan 8.230 nan 0.000 0.466 139 V N 2.434 122.361 119.914 0.022 0.000 2.257 139 V HA 0.229 4.351 4.120 0.002 0.000 0.269 139 V C -2.201 173.915 176.094 0.036 0.000 1.040 139 V CA -1.607 60.707 62.300 0.024 0.000 0.813 139 V CB 0.984 32.822 31.823 0.025 0.000 1.065 139 V HN 0.560 nan 8.190 nan 0.000 0.457 140 P HA 0.119 nan 4.420 nan 0.000 0.267 140 P C -0.522 176.819 177.300 0.069 0.000 1.209 140 P CA 0.181 63.315 63.100 0.056 0.000 0.763 140 P CB 0.728 32.464 31.700 0.060 0.000 0.816 141 V N 5.936 125.902 119.914 0.085 0.000 2.313 141 V HA 0.254 4.375 4.120 0.002 0.000 0.278 141 V C 0.275 176.439 176.094 0.117 0.000 1.017 141 V CA -0.478 61.889 62.300 0.111 0.000 0.823 141 V CB 0.589 32.486 31.823 0.124 0.000 1.010 141 V HN 0.323 nan 8.190 nan 0.000 0.443 142 I N 4.965 125.581 120.570 0.077 0.000 2.498 142 I HA 0.606 4.778 4.170 0.002 0.000 0.301 142 I C 0.003 176.043 176.117 -0.129 0.000 0.984 142 I CA -0.427 60.871 61.300 -0.002 0.000 1.204 142 I CB 1.305 39.350 38.000 0.076 0.000 1.362 142 I HN 0.851 nan 8.210 nan 0.000 0.471 143 H N 1.183 120.123 119.070 -0.217 0.000 2.851 143 H HA 0.783 5.340 4.556 0.002 0.000 0.372 143 H C -0.075 175.127 175.328 -0.211 0.000 1.158 143 H CA -1.317 54.457 56.048 -0.457 0.000 1.159 143 H CB 0.659 29.992 29.762 -0.715 0.000 1.757 143 H HN 0.772 nan 8.280 nan 0.000 0.546 144 G N 1.163 109.952 108.800 -0.018 0.000 2.391 144 G HA2 0.321 4.282 3.960 0.002 0.000 0.234 144 G HA3 0.321 4.282 3.960 0.002 0.000 0.234 144 G C -0.686 174.272 174.900 0.097 0.000 1.284 144 G CA 0.491 45.607 45.100 0.027 0.000 0.873 144 G HN 0.806 nan 8.290 nan 0.000 0.549 145 D N -0.090 120.306 120.400 -0.007 0.000 2.639 145 D HA 0.327 4.968 4.640 0.002 0.000 0.271 145 D C -0.773 175.440 176.300 -0.145 0.000 1.254 145 D CA -0.683 53.293 54.000 -0.040 0.000 0.810 145 D CB 1.890 42.642 40.800 -0.081 0.000 1.351 145 D HN 0.265 nan 8.370 nan 0.000 0.427 146 I N 1.587 121.995 120.570 -0.271 0.000 2.519 146 I HA 0.473 4.644 4.170 0.002 0.000 0.287 146 I C -0.501 175.422 176.117 -0.323 0.000 1.047 146 I CA 0.044 61.098 61.300 -0.409 0.000 1.381 146 I CB 0.811 38.367 38.000 -0.740 0.000 1.417 146 I HN 0.245 nan 8.210 nan 0.000 0.540 147 V N 5.390 125.224 119.914 -0.133 0.000 3.120 147 V HA 0.597 4.718 4.120 0.002 0.000 0.303 147 V C -0.553 175.648 176.094 0.179 0.000 1.238 147 V CA -1.080 61.264 62.300 0.072 0.000 1.008 147 V CB 1.291 33.115 31.823 0.002 0.000 1.064 147 V HN 0.759 nan 8.190 nan 0.000 0.434 148 I N 1.298 121.985 120.570 0.195 0.000 2.720 148 I HA 0.771 4.943 4.170 0.002 0.000 0.287 148 I C 0.224 176.331 176.117 -0.016 0.000 1.090 148 I CA 0.131 61.430 61.300 -0.002 0.000 1.384 148 I CB 0.095 38.040 38.000 -0.093 0.000 1.420 148 I HN 0.943 nan 8.210 nan 0.000 0.575 149 D N 1.979 122.329 120.400 -0.083 0.000 2.588 149 D HA 0.337 4.979 4.640 0.002 0.000 0.268 149 D C -0.322 175.963 176.300 -0.026 0.000 1.176 149 D CA -0.488 53.520 54.000 0.013 0.000 1.080 149 D CB 0.320 41.132 40.800 0.019 0.000 1.186 149 D HN 0.676 nan 8.370 nan 0.000 0.619 150 D N -1.696 118.713 120.400 0.014 0.000 2.615 150 D HA 0.150 4.792 4.640 0.002 0.000 0.236 150 D C -0.280 176.015 176.300 -0.009 0.000 1.233 150 D CA -0.544 53.453 54.000 -0.006 0.000 0.829 150 D CB 0.026 40.833 40.800 0.011 0.000 1.024 150 D HN 0.112 nan 8.370 nan 0.000 0.490 151 K N 1.229 121.614 120.400 -0.025 0.000 3.350 151 K HA 0.174 4.495 4.320 0.002 0.000 0.181 151 K C -0.137 176.436 176.600 -0.044 0.000 1.064 151 K CA -0.541 55.734 56.287 -0.019 0.000 0.839 151 K CB 0.076 32.579 32.500 0.006 0.000 0.819 151 K HN -0.062 nan 8.250 nan 0.000 0.523 152 N N -0.175 118.478 118.700 -0.077 0.000 2.753 152 N HA -0.187 4.555 4.740 0.002 0.000 0.251 152 N C 0.421 175.843 175.510 -0.146 0.000 1.097 152 N CA 1.639 54.632 53.050 -0.094 0.000 0.786 152 N CB -0.872 37.594 38.487 -0.035 0.000 1.137 152 N HN 0.607 nan 8.380 nan 0.000 0.566 153 G N -1.645 107.026 108.800 -0.215 0.000 3.222 153 G HA2 0.735 4.696 3.960 0.002 0.000 0.263 153 G HA3 0.735 4.696 3.960 0.002 0.000 0.263 153 G C -1.397 173.195 174.900 -0.514 0.000 1.312 153 G CA -0.607 44.365 45.100 -0.214 0.000 0.934 153 G HN 0.081 nan 8.290 nan 0.000 0.577 154 Y N -1.367 118.973 120.300 0.066 0.000 2.581 154 Y HA 0.821 5.372 4.550 0.003 0.000 0.345 154 Y C 0.072 175.960 175.900 -0.020 0.000 1.036 154 Y CA -0.967 57.099 58.100 -0.057 0.000 1.042 154 Y CB 2.769 41.040 38.460 -0.315 0.000 1.289 154 Y HN 0.684 nan 8.280 nan 0.000 0.471 155 R N 1.146 121.643 120.500 -0.005 0.000 2.643 155 R HA 0.512 4.853 4.340 0.002 0.000 0.269 155 R C -2.366 173.887 176.300 -0.078 0.000 1.037 155 R CA -0.546 55.514 56.100 -0.066 0.000 0.894 155 R CB 1.122 31.095 30.300 -0.545 0.000 1.238 155 R HN 0.643 nan 8.270 nan 0.000 0.459 156 I N 5.238 125.827 120.570 0.032 0.000 2.379 156 I HA 0.280 4.451 4.170 0.002 0.000 0.290 156 I C 0.431 176.562 176.117 0.024 0.000 1.063 156 I CA -0.394 60.912 61.300 0.010 0.000 1.351 156 I CB 0.699 38.740 38.000 0.068 0.000 1.410 156 I HN 0.654 nan 8.210 nan 0.000 0.505 157 I N 7.329 127.928 120.570 0.050 0.000 2.342 157 I HA 0.149 4.321 4.170 0.002 0.000 0.291 157 I C 0.707 176.870 176.117 0.077 0.000 1.010 157 I CA 0.069 61.450 61.300 0.135 0.000 1.308 157 I CB 0.786 38.850 38.000 0.107 0.000 1.400 157 I HN 0.715 nan 8.210 nan 0.000 0.488 158 S N 4.712 120.480 115.700 0.112 0.000 2.745 158 S HA 0.465 4.936 4.470 0.002 0.000 0.292 158 S C 1.170 175.838 174.600 0.112 0.000 1.133 158 S CA -0.184 58.075 58.200 0.098 0.000 0.998 158 S CB 1.386 64.651 63.200 0.107 0.000 1.087 158 S HN 0.771 nan 8.310 nan 0.000 0.551 159 G N 0.298 109.168 108.800 0.117 0.000 2.450 159 G HA2 -0.170 3.791 3.960 0.002 0.000 0.220 159 G HA3 -0.170 3.791 3.960 0.002 0.000 0.220 159 G C 0.819 175.834 174.900 0.193 0.000 1.130 159 G CA 0.821 46.005 45.100 0.141 0.000 0.760 159 G HN 0.750 nan 8.290 nan 0.000 0.557 160 D N 0.892 121.408 120.400 0.193 0.000 2.178 160 D HA -0.068 4.573 4.640 0.002 0.000 0.201 160 D C 1.942 178.421 176.300 0.298 0.000 0.980 160 D CA 0.883 55.038 54.000 0.258 0.000 0.842 160 D CB -0.100 40.774 40.800 0.124 0.000 0.948 160 D HN 0.272 nan 8.370 nan 0.000 0.472 161 D N 0.045 120.573 120.400 0.214 0.000 2.162 161 D HA 0.000 4.642 4.640 0.002 0.000 0.203 161 D C 2.351 178.772 176.300 0.201 0.000 0.967 161 D CA 0.232 54.356 54.000 0.206 0.000 0.840 161 D CB 0.120 41.027 40.800 0.177 0.000 0.972 161 D HN 0.277 nan 8.370 nan 0.000 0.482 162 I N 0.788 121.474 120.570 0.193 0.000 2.286 162 I HA -0.191 3.980 4.170 0.002 0.000 0.245 162 I C 2.465 178.699 176.117 0.195 0.000 1.104 162 I CA 0.489 61.917 61.300 0.214 0.000 1.397 162 I CB -0.086 38.028 38.000 0.189 0.000 1.072 162 I HN -0.156 nan 8.210 nan 0.000 0.417 163 V N 1.537 121.557 119.914 0.177 0.000 2.223 163 V HA -0.177 3.945 4.120 0.002 0.000 0.244 163 V C -0.191 175.961 176.094 0.096 0.000 1.045 163 V CA 2.232 64.609 62.300 0.128 0.000 1.000 163 V CB -2.043 29.879 31.823 0.166 0.000 0.635 163 V HN 0.270 nan 8.190 nan 0.000 0.445 164 P HA -0.242 nan 4.420 nan 0.000 0.216 164 P C 1.671 178.994 177.300 0.038 0.000 1.157 164 P CA 1.904 65.044 63.100 0.067 0.000 0.880 164 P CB -0.205 31.551 31.700 0.094 0.000 0.791 165 Y N 0.137 120.421 120.300 -0.027 0.000 2.165 165 Y HA -0.198 4.354 4.550 0.002 0.000 0.286 165 Y C 2.093 177.898 175.900 -0.159 0.000 1.155 165 Y CA 1.556 59.602 58.100 -0.090 0.000 1.164 165 Y CB -1.004 37.401 38.460 -0.092 0.000 0.978 165 Y HN -0.194 nan 8.280 nan 0.000 0.513 166 L N -0.491 120.648 121.223 -0.141 0.000 2.109 166 L HA -0.150 4.191 4.340 0.002 0.000 0.207 166 L C 2.815 179.555 176.870 -0.217 0.000 1.086 166 L CA 0.946 55.640 54.840 -0.244 0.000 0.760 166 L CB -1.004 40.992 42.059 -0.105 0.000 0.910 166 L HN 0.323 nan 8.230 nan 0.000 0.437 167 A N 0.495 123.233 122.820 -0.137 0.000 1.908 167 A HA -0.296 4.025 4.320 0.002 0.000 0.218 167 A C 2.025 179.522 177.584 -0.146 0.000 1.181 167 A CA 2.478 54.447 52.037 -0.114 0.000 0.627 167 A CB -0.804 18.151 19.000 -0.074 0.000 0.818 167 A HN 0.505 nan 8.150 nan 0.000 0.445 168 N N -0.835 117.749 118.700 -0.194 0.000 2.062 168 N HA -0.161 4.580 4.740 0.002 0.000 0.191 168 N C 1.770 177.127 175.510 -0.255 0.000 1.042 168 N CA 1.698 54.624 53.050 -0.207 0.000 0.845 168 N CB -0.255 38.099 38.487 -0.223 0.000 1.024 168 N HN 0.373 nan 8.380 nan 0.000 0.424 169 E N -0.011 119.941 120.200 -0.413 0.000 2.118 169 E HA -0.058 4.293 4.350 0.002 0.000 0.195 169 E C 1.382 177.840 176.600 -0.238 0.000 0.992 169 E CA 1.159 57.321 56.400 -0.397 0.000 0.804 169 E CB -0.093 29.220 29.700 -0.645 0.000 0.741 169 E HN 0.463 nan 8.360 nan 0.000 0.458 170 L N -0.390 120.708 121.223 -0.209 0.000 2.640 170 L HA 0.154 4.496 4.340 0.002 0.000 0.230 170 L C -0.150 176.658 176.870 -0.102 0.000 1.123 170 L CA -0.262 54.498 54.840 -0.134 0.000 0.900 170 L CB 0.191 42.180 42.059 -0.117 0.000 1.146 170 L HN -0.087 nan 8.230 nan 0.000 0.484 171 K N 1.100 121.434 120.400 -0.111 0.000 4.361 171 K HA -0.144 4.178 4.320 0.002 0.000 0.294 171 K C -0.070 176.491 176.600 -0.064 0.000 0.970 171 K CA 0.826 57.065 56.287 -0.081 0.000 0.913 171 K CB -1.515 30.946 32.500 -0.065 0.000 1.583 171 K HN 0.309 nan 8.250 nan 0.000 0.438 172 A N 1.266 124.046 122.820 -0.066 0.000 2.340 172 A HA 0.368 4.689 4.320 0.002 0.000 0.268 172 A C 1.096 178.659 177.584 -0.035 0.000 1.100 172 A CA -0.300 51.706 52.037 -0.052 0.000 0.803 172 A CB 0.392 19.357 19.000 -0.058 0.000 1.043 172 A HN 0.376 nan 8.150 nan 0.000 0.488 173 D N -0.090 120.296 120.400 -0.024 0.000 2.277 173 D HA 0.107 4.748 4.640 0.002 0.000 0.209 173 D C -0.351 175.953 176.300 0.008 0.000 0.970 173 D CA 0.806 54.802 54.000 -0.006 0.000 0.874 173 D CB 0.318 41.118 40.800 0.000 0.000 0.982 173 D HN 0.277 nan 8.370 nan 0.000 0.504 174 L N 1.486 122.712 121.223 0.004 0.000 2.409 174 L HA 0.329 4.671 4.340 0.002 0.000 0.272 174 L C -1.616 175.253 176.870 -0.001 0.000 0.980 174 L CA -0.606 54.253 54.840 0.032 0.000 0.826 174 L CB 2.163 44.259 42.059 0.062 0.000 1.268 174 L HN -0.252 nan 8.230 nan 0.000 0.407 175 I N 6.141 126.704 120.570 -0.010 0.000 2.378 175 I HA 0.417 4.588 4.170 0.002 0.000 0.291 175 I C -0.617 175.441 176.117 -0.099 0.000 0.992 175 I CA -0.532 60.694 61.300 -0.124 0.000 1.154 175 I CB 1.573 39.450 38.000 -0.205 0.000 1.315 175 I HN 0.500 nan 8.210 nan 0.000 0.448 176 L N 6.841 127.986 121.223 -0.129 0.000 2.343 176 L HA 0.380 4.721 4.340 0.002 0.000 0.278 176 L C -1.189 175.656 176.870 -0.041 0.000 0.996 176 L CA -0.773 54.136 54.840 0.115 0.000 0.831 176 L CB 1.222 43.439 42.059 0.263 0.000 1.232 176 L HN 0.370 nan 8.230 nan 0.000 0.413 177 Y N 2.297 122.725 120.300 0.214 0.000 2.594 177 Y HA 0.439 4.990 4.550 0.002 0.000 0.342 177 Y C 0.763 176.355 175.900 -0.514 0.000 1.010 177 Y CA -0.633 57.445 58.100 -0.038 0.000 1.270 177 Y CB 1.098 39.561 38.460 0.005 0.000 1.125 177 Y HN 0.593 nan 8.280 nan 0.000 0.513 178 A N 3.103 125.644 122.820 -0.465 0.000 2.354 178 A HA 0.586 4.908 4.320 0.002 0.000 0.281 178 A C 0.555 177.939 177.584 -0.333 0.000 1.174 178 A CA 0.087 51.631 52.037 -0.821 0.000 0.828 178 A CB -0.087 18.709 19.000 -0.341 0.000 1.099 178 A HN 0.703 nan 8.150 nan 0.000 0.516 179 T N -1.294 113.068 114.554 -0.320 0.000 2.693 179 T HA 0.483 4.834 4.350 0.002 0.000 0.278 179 T C -0.192 174.467 174.700 -0.067 0.000 0.994 179 T CA -0.392 61.636 62.100 -0.120 0.000 1.033 179 T CB 1.087 69.906 68.868 -0.081 0.000 1.342 179 T HN 0.264 nan 8.240 nan 0.000 0.538 180 D N 0.221 120.607 120.400 -0.024 0.000 2.340 180 D HA 0.222 4.863 4.640 0.002 0.000 0.220 180 D C 0.916 177.222 176.300 0.009 0.000 1.039 180 D CA 0.489 54.489 54.000 -0.001 0.000 0.866 180 D CB 0.063 40.867 40.800 0.006 0.000 0.913 180 D HN 0.607 nan 8.370 nan 0.000 0.523 181 V N -2.843 117.075 119.914 0.007 0.000 3.141 181 V HA 0.403 4.524 4.120 0.002 0.000 0.312 181 V C 0.360 176.482 176.094 0.047 0.000 1.157 181 V CA -0.862 61.454 62.300 0.027 0.000 1.041 181 V CB 2.101 33.940 31.823 0.027 0.000 1.071 181 V HN -0.368 nan 8.190 nan 0.000 0.441 182 D N 0.976 121.414 120.400 0.064 0.000 2.363 182 D HA 0.417 5.058 4.640 0.002 0.000 0.220 182 D C 0.817 177.187 176.300 0.117 0.000 0.994 182 D CA 1.846 55.902 54.000 0.094 0.000 0.890 182 D CB 0.598 41.446 40.800 0.079 0.000 0.906 182 D HN 1.243 nan 8.370 nan 0.000 0.530 183 G N -0.962 107.895 108.800 0.095 0.000 2.339 183 G HA2 -0.038 3.923 3.960 0.002 0.000 0.275 183 G HA3 -0.038 3.923 3.960 0.002 0.000 0.275 183 G C -1.286 173.657 174.900 0.072 0.000 1.323 183 G CA -0.727 44.438 45.100 0.108 0.000 0.927 183 G HN -0.067 nan 8.290 nan 0.000 0.486 184 V N 1.288 121.242 119.914 0.067 0.000 2.400 184 V HA 0.235 4.356 4.120 0.002 0.000 0.263 184 V C 0.324 176.443 176.094 0.042 0.000 1.026 184 V CA -0.068 62.262 62.300 0.050 0.000 1.077 184 V CB 0.299 32.148 31.823 0.043 0.000 1.054 184 V HN 0.485 nan 8.190 nan 0.000 0.477 185 L N 7.180 128.436 121.223 0.055 0.000 2.385 185 L HA 0.312 4.654 4.340 0.002 0.000 0.281 185 L C 0.258 177.160 176.870 0.054 0.000 1.106 185 L CA 0.611 55.482 54.840 0.052 0.000 0.856 185 L CB 0.277 42.375 42.059 0.065 0.000 1.186 185 L HN 0.471 nan 8.230 nan 0.000 0.453 186 I N 4.152 124.693 120.570 -0.048 0.000 2.479 186 I HA 0.206 4.377 4.170 0.002 0.000 0.279 186 I C -0.144 175.893 176.117 -0.134 0.000 1.102 186 I CA -0.166 60.986 61.300 -0.247 0.000 1.196 186 I CB 0.200 37.943 38.000 -0.428 0.000 1.427 186 I HN 0.554 nan 8.210 nan 0.000 0.503 187 D N 4.255 124.684 120.400 0.049 0.000 2.857 187 D HA -0.200 4.441 4.640 0.002 0.000 0.230 187 D C 0.488 176.816 176.300 0.047 0.000 1.046 187 D CA 0.313 54.355 54.000 0.070 0.000 0.780 187 D CB -0.976 39.831 40.800 0.012 0.000 1.054 187 D HN 0.699 nan 8.370 nan 0.000 0.438 188 N N 0.150 118.887 118.700 0.061 0.000 2.678 188 N HA -0.252 4.489 4.740 0.002 0.000 0.249 188 N C -1.241 174.288 175.510 0.032 0.000 1.119 188 N CA 1.716 54.794 53.050 0.045 0.000 0.718 188 N CB -0.226 38.285 38.487 0.041 0.000 1.060 188 N HN 0.570 nan 8.380 nan 0.000 0.552 189 K N -0.206 120.207 120.400 0.021 0.000 2.535 189 K HA 0.363 4.684 4.320 0.002 0.000 0.251 189 K C -2.832 173.772 176.600 0.006 0.000 0.942 189 K CA -1.460 54.835 56.287 0.014 0.000 0.798 189 K CB 2.668 35.171 32.500 0.004 0.000 1.267 189 K HN -0.050 nan 8.250 nan 0.000 0.434 190 P HA 0.181 nan 4.420 nan 0.000 0.276 190 P C -0.046 177.262 177.300 0.013 0.000 1.235 190 P CA -0.358 62.759 63.100 0.029 0.000 0.772 190 P CB 0.756 32.492 31.700 0.060 0.000 0.871 191 I N 3.656 124.224 120.570 -0.004 0.000 2.533 191 I HA -0.015 4.156 4.170 0.002 0.000 0.284 191 I C 1.772 177.893 176.117 0.007 0.000 1.109 191 I CA -0.211 61.079 61.300 -0.017 0.000 1.412 191 I CB 0.630 38.604 38.000 -0.042 0.000 1.396 191 I HN 0.446 nan 8.210 nan 0.000 0.543 192 K N 7.287 127.691 120.400 0.006 0.000 2.001 192 K HA -0.154 4.168 4.320 0.002 0.000 0.214 192 K C 0.788 177.391 176.600 0.005 0.000 1.050 192 K CA 1.298 57.597 56.287 0.020 0.000 0.934 192 K CB 0.131 32.639 32.500 0.012 0.000 0.718 192 K HN 0.647 nan 8.250 nan 0.000 0.443 193 R N 0.018 120.505 120.500 -0.022 0.000 2.740 193 R HA 0.484 4.825 4.340 0.002 0.000 0.282 193 R C -1.340 174.926 176.300 -0.056 0.000 0.969 193 R CA -0.575 55.492 56.100 -0.053 0.000 0.918 193 R CB 1.323 31.584 30.300 -0.066 0.000 1.175 193 R HN 0.178 nan 8.270 nan 0.000 0.464 194 I N 4.219 124.746 120.570 -0.072 0.000 2.497 194 I HA 0.275 4.446 4.170 0.002 0.000 0.284 194 I C -1.295 174.748 176.117 -0.122 0.000 1.060 194 I CA -0.649 60.624 61.300 -0.045 0.000 1.071 194 I CB 1.773 39.787 38.000 0.023 0.000 1.216 194 I HN 0.758 nan 8.210 nan 0.000 0.442 195 D N 4.454 124.726 120.400 -0.214 0.000 2.781 195 D HA 0.218 4.859 4.640 0.002 0.000 0.295 195 D C 0.269 176.320 176.300 -0.414 0.000 1.143 195 D CA -0.954 52.700 54.000 -0.577 0.000 1.076 195 D CB 0.626 41.151 40.800 -0.458 0.000 1.444 195 D HN 0.397 nan 8.370 nan 0.000 0.567 196 K N -0.789 119.277 120.400 -0.556 0.000 2.664 196 K HA 0.029 4.351 4.320 0.002 0.000 0.193 196 K C -0.208 176.369 176.600 -0.038 0.000 1.028 196 K CA 0.502 56.730 56.287 -0.098 0.000 1.005 196 K CB -0.491 31.995 32.500 -0.023 0.000 0.815 196 K HN 0.135 nan 8.250 nan 0.000 0.496 197 N N 1.032 119.692 118.700 -0.067 0.000 2.170 197 N HA -0.015 4.727 4.740 0.002 0.000 0.222 197 N C -0.225 175.288 175.510 0.004 0.000 1.218 197 N CA 0.091 53.130 53.050 -0.019 0.000 0.889 197 N CB 0.728 39.193 38.487 -0.038 0.000 1.083 197 N HN 0.553 nan 8.380 nan 0.000 0.520 198 N N -0.456 118.247 118.700 0.005 0.000 1.899 198 N HA 0.031 4.772 4.740 0.002 0.000 0.223 198 N C 0.847 176.383 175.510 0.043 0.000 1.411 198 N CA -0.252 52.815 53.050 0.027 0.000 0.737 198 N CB -0.125 38.362 38.487 0.001 0.000 1.100 198 N HN 0.083 nan 8.380 nan 0.000 0.527 199 I N 0.827 121.417 120.570 0.032 0.000 2.058 199 I HA -0.282 3.889 4.170 0.002 0.000 0.235 199 I C 1.632 177.753 176.117 0.007 0.000 1.053 199 I CA 1.568 62.873 61.300 0.008 0.000 1.313 199 I CB -0.166 37.828 38.000 -0.010 0.000 1.039 199 I HN -0.106 nan 8.210 nan 0.000 0.396 200 Y N 1.306 121.652 120.300 0.077 0.000 2.139 200 Y HA -0.355 4.197 4.550 0.002 0.000 0.282 200 Y C 2.620 178.556 175.900 0.060 0.000 1.179 200 Y CA 2.115 60.248 58.100 0.056 0.000 1.161 200 Y CB -1.020 37.467 38.460 0.046 0.000 0.970 200 Y HN 0.268 nan 8.280 nan 0.000 0.511 201 K N -0.091 120.434 120.400 0.209 0.000 2.152 201 K HA -0.171 4.150 4.320 0.002 0.000 0.206 201 K C 1.640 178.323 176.600 0.138 0.000 1.048 201 K CA 1.490 57.864 56.287 0.144 0.000 0.933 201 K CB -0.140 32.419 32.500 0.098 0.000 0.721 201 K HN 0.204 nan 8.250 nan 0.000 0.447 202 I N 1.244 121.884 120.570 0.116 0.000 2.339 202 I HA -0.178 3.993 4.170 0.002 0.000 0.245 202 I C 2.275 178.487 176.117 0.159 0.000 1.096 202 I CA 0.859 62.226 61.300 0.112 0.000 1.408 202 I CB -1.143 36.891 38.000 0.057 0.000 1.092 202 I HN 0.186 nan 8.210 nan 0.000 0.423 203 L N 0.901 122.204 121.223 0.132 0.000 2.021 203 L HA -0.285 4.057 4.340 0.002 0.000 0.215 203 L C 2.322 179.275 176.870 0.139 0.000 1.074 203 L CA 1.507 56.425 54.840 0.130 0.000 0.760 203 L CB -0.850 41.291 42.059 0.136 0.000 0.889 203 L HN 0.322 nan 8.230 nan 0.000 0.433 204 N N -0.706 118.086 118.700 0.154 0.000 2.166 204 N HA -0.231 4.510 4.740 0.002 0.000 0.186 204 N C 1.736 177.315 175.510 0.114 0.000 1.019 204 N CA 1.295 54.415 53.050 0.117 0.000 0.856 204 N CB -0.359 38.194 38.487 0.110 0.000 0.993 204 N HN 0.415 nan 8.380 nan 0.000 0.426 205 Y N 1.411 121.736 120.300 0.042 0.000 2.242 205 Y HA 0.004 4.556 4.550 0.002 0.000 0.291 205 Y C 2.125 178.041 175.900 0.027 0.000 1.137 205 Y CA 1.090 59.209 58.100 0.032 0.000 1.181 205 Y CB -0.249 38.229 38.460 0.031 0.000 0.989 205 Y HN -0.050 nan 8.280 nan 0.000 0.527 206 L N -0.511 120.830 121.223 0.197 0.000 2.191 206 L HA -0.200 4.142 4.340 0.002 0.000 0.212 206 L C 2.128 178.991 176.870 -0.012 0.000 1.103 206 L CA 1.421 56.325 54.840 0.107 0.000 0.769 206 L CB -0.457 41.682 42.059 0.133 0.000 0.908 206 L HN 0.197 nan 8.230 nan 0.000 0.438 207 S N -0.528 115.163 115.700 -0.014 0.000 2.527 207 S HA 0.077 4.549 4.470 0.002 0.000 0.222 207 S C 1.210 175.762 174.600 -0.080 0.000 0.985 207 S CA 0.325 58.507 58.200 -0.029 0.000 0.921 207 S CB -0.132 63.068 63.200 0.001 0.000 0.772 207 S HN 0.494 nan 8.310 nan 0.000 0.529 208 G N 1.594 110.299 108.800 -0.159 0.000 2.570 208 G HA2 0.280 4.241 3.960 0.002 0.000 0.276 208 G HA3 0.280 4.241 3.960 0.002 0.000 0.276 208 G C 0.742 175.527 174.900 -0.191 0.000 1.346 208 G CA 0.177 45.159 45.100 -0.197 0.000 1.034 208 G HN 0.389 nan 8.290 nan 0.000 0.512 209 S N -2.326 113.272 115.700 -0.170 0.000 2.540 209 S HA 0.087 4.559 4.470 0.002 0.000 0.218 209 S C 1.138 175.658 174.600 -0.132 0.000 0.977 209 S CA 0.082 58.208 58.200 -0.122 0.000 0.918 209 S CB -0.117 63.038 63.200 -0.075 0.000 0.806 209 S HN 0.589 nan 8.310 nan 0.000 0.496 210 N N 1.129 119.697 118.700 -0.220 0.000 2.282 210 N HA 0.142 4.883 4.740 0.002 0.000 0.185 210 N C 0.134 175.538 175.510 -0.177 0.000 1.099 210 N CA -0.077 52.875 53.050 -0.163 0.000 0.878 210 N CB 0.508 38.934 38.487 -0.101 0.000 0.993 210 N HN 0.291 nan 8.380 nan 0.000 0.481 211 S N 0.701 116.180 115.700 -0.369 0.000 2.562 211 S HA 0.109 4.580 4.470 0.002 0.000 0.281 211 S C 1.131 175.730 174.600 -0.001 0.000 1.333 211 S CA -0.526 57.576 58.200 -0.165 0.000 1.052 211 S CB 0.473 63.541 63.200 -0.220 0.000 0.884 211 S HN 0.042 nan 8.310 nan 0.000 0.506 212 I N 2.826 123.449 120.570 0.088 0.000 2.928 212 I HA 0.182 4.354 4.170 0.002 0.000 0.266 212 I C 0.763 176.901 176.117 0.035 0.000 1.234 212 I CA 0.563 61.896 61.300 0.056 0.000 1.483 212 I CB -0.453 37.589 38.000 0.070 0.000 1.097 212 I HN 0.562 nan 8.210 nan 0.000 0.455 213 D N 0.036 120.460 120.400 0.040 0.000 2.461 213 D HA 0.266 4.907 4.640 0.002 0.000 0.240 213 D C 0.943 177.247 176.300 0.006 0.000 1.094 213 D CA -0.261 53.753 54.000 0.022 0.000 0.868 213 D CB 1.301 42.120 40.800 0.031 0.000 1.062 213 D HN -0.025 nan 8.370 nan 0.000 0.530 214 V N 1.571 121.480 119.914 -0.008 0.000 3.650 214 V HA 0.070 4.191 4.120 0.002 0.000 0.271 214 V C 1.825 177.910 176.094 -0.015 0.000 1.281 214 V CA 1.036 63.325 62.300 -0.018 0.000 1.120 214 V CB -0.635 31.172 31.823 -0.026 0.000 0.856 214 V HN 0.613 nan 8.190 nan 0.000 0.443 215 T N -1.987 112.559 114.554 -0.014 0.000 2.977 215 T HA 0.080 4.432 4.350 0.002 0.000 0.271 215 T C 1.853 176.543 174.700 -0.017 0.000 1.105 215 T CA 1.343 63.431 62.100 -0.021 0.000 1.116 215 T CB -0.726 68.128 68.868 -0.023 0.000 0.878 215 T HN 1.735 nan 8.240 nan 0.000 0.509 216 G N 0.182 108.981 108.800 -0.002 0.000 2.153 216 G HA2 -0.178 3.783 3.960 0.002 0.000 0.252 216 G HA3 -0.178 3.783 3.960 0.002 0.000 0.252 216 G C 0.950 175.865 174.900 0.025 0.000 0.994 216 G CA 0.192 45.300 45.100 0.014 0.000 0.698 216 G HN 0.944 nan 8.290 nan 0.000 0.521 217 G N -0.333 108.472 108.800 0.008 0.000 2.394 217 G HA2 0.064 4.025 3.960 0.002 0.000 0.214 217 G HA3 0.064 4.025 3.960 0.002 0.000 0.214 217 G C 1.844 176.751 174.900 0.011 0.000 1.176 217 G CA 1.557 46.660 45.100 0.004 0.000 0.786 217 G HN 0.366 nan 8.290 nan 0.000 0.533 218 M N 0.971 120.571 119.600 -0.001 0.000 2.067 218 M HA -0.002 4.479 4.480 0.002 0.000 0.260 218 M C 2.427 178.729 176.300 0.004 0.000 1.069 218 M CA 1.258 56.548 55.300 -0.017 0.000 1.117 218 M CB -1.219 31.389 32.600 0.013 0.000 1.334 218 M HN 0.215 nan 8.290 nan 0.000 0.407 219 K N -0.736 119.688 120.400 0.041 0.000 2.077 219 K HA -0.263 4.058 4.320 0.002 0.000 0.213 219 K C 2.072 178.701 176.600 0.048 0.000 1.051 219 K CA 2.136 58.453 56.287 0.050 0.000 0.929 219 K CB -0.794 31.748 32.500 0.070 0.000 0.715 219 K HN 0.278 nan 8.250 nan 0.000 0.451 220 Y N 2.101 122.373 120.300 -0.047 0.000 2.181 220 Y HA -0.218 4.334 4.550 0.002 0.000 0.288 220 Y C 1.940 177.798 175.900 -0.069 0.000 1.146 220 Y CA 1.574 59.645 58.100 -0.047 0.000 1.164 220 Y CB 0.058 38.495 38.460 -0.038 0.000 0.982 220 Y HN -0.039 nan 8.280 nan 0.000 0.515 221 K N 0.116 120.443 120.400 -0.121 0.000 2.001 221 K HA -0.153 4.168 4.320 0.002 0.000 0.208 221 K C 2.058 178.574 176.600 -0.140 0.000 1.048 221 K CA 1.993 58.127 56.287 -0.255 0.000 0.932 221 K CB -0.385 31.790 32.500 -0.542 0.000 0.715 221 K HN 0.344 nan 8.250 nan 0.000 0.437 222 I N 1.826 122.337 120.570 -0.098 0.000 2.145 222 I HA -0.339 3.832 4.170 0.002 0.000 0.244 222 I C 2.211 178.222 176.117 -0.177 0.000 1.075 222 I CA 1.623 62.880 61.300 -0.072 0.000 1.332 222 I CB -0.560 37.417 38.000 -0.039 0.000 1.033 222 I HN 0.271 nan 8.210 nan 0.000 0.410 223 E N 0.321 120.393 120.200 -0.212 0.000 2.106 223 E HA -0.201 4.151 4.350 0.002 0.000 0.192 223 E C 2.238 178.656 176.600 -0.303 0.000 0.984 223 E CA 1.126 57.365 56.400 -0.268 0.000 0.806 223 E CB -0.157 29.424 29.700 -0.199 0.000 0.750 223 E HN 0.431 nan 8.360 nan 0.000 0.458 224 M N 0.453 119.861 119.600 -0.321 0.000 2.175 224 M HA -0.054 4.428 4.480 0.002 0.000 0.264 224 M C 2.323 178.522 176.300 -0.169 0.000 1.063 224 M CA 1.098 56.238 55.300 -0.267 0.000 1.119 224 M CB -0.729 31.688 32.600 -0.305 0.000 1.377 224 M HN 0.116 nan 8.290 nan 0.000 0.415 225 I N -0.365 120.128 120.570 -0.129 0.000 2.142 225 I HA -0.312 3.859 4.170 0.002 0.000 0.240 225 I C 2.751 178.767 176.117 -0.169 0.000 1.078 225 I CA 1.305 62.562 61.300 -0.071 0.000 1.343 225 I CB -0.504 37.514 38.000 0.030 0.000 1.046 225 I HN 0.299 nan 8.210 nan 0.000 0.405 226 R N 1.643 121.863 120.500 -0.467 0.000 2.081 226 R HA -0.239 4.102 4.340 0.002 0.000 0.235 226 R C 2.303 178.385 176.300 -0.364 0.000 1.131 226 R CA 1.811 57.430 56.100 -0.801 0.000 0.960 226 R CB -0.197 29.246 30.300 -1.428 0.000 0.856 226 R HN 0.203 nan 8.270 nan 0.000 0.436 227 K N 0.005 120.236 120.400 -0.281 0.000 2.209 227 K HA -0.111 4.210 4.320 0.002 0.000 0.204 227 K C 0.671 177.200 176.600 -0.118 0.000 1.048 227 K CA 1.870 58.052 56.287 -0.175 0.000 0.940 227 K CB 0.067 32.473 32.500 -0.156 0.000 0.729 227 K HN 0.316 nan 8.250 nan 0.000 0.451 228 N N 0.106 118.742 118.700 -0.108 0.000 2.236 228 N HA 0.075 4.816 4.740 0.002 0.000 0.196 228 N C -0.950 174.538 175.510 -0.037 0.000 1.114 228 N CA -0.071 52.937 53.050 -0.070 0.000 0.859 228 N CB 0.558 39.005 38.487 -0.068 0.000 0.982 228 N HN 0.030 nan 8.380 nan 0.000 0.493 229 K N -0.185 120.204 120.400 -0.018 0.000 3.148 229 K HA -0.216 4.106 4.320 0.002 0.000 0.267 229 K C -0.349 176.280 176.600 0.049 0.000 0.996 229 K CA 0.480 56.794 56.287 0.045 0.000 0.737 229 K CB -2.550 29.964 32.500 0.023 0.000 1.308 229 K HN 0.500 nan 8.250 nan 0.000 0.470 230 C N -2.377 116.957 119.300 0.057 0.000 3.455 230 C HA 0.782 5.243 4.460 0.002 0.000 0.357 230 C C -0.265 174.756 174.990 0.053 0.000 3.109 230 C CA -1.160 57.880 59.018 0.037 0.000 1.483 230 C CB 1.659 29.403 27.740 0.006 0.000 3.542 230 C HN 0.558 nan 8.230 nan 0.000 0.511 231 R N -0.227 120.284 120.500 0.019 0.000 2.807 231 R HA 0.683 5.024 4.340 0.002 0.000 0.276 231 R C -0.643 175.641 176.300 -0.026 0.000 0.979 231 R CA 0.364 56.451 56.100 -0.022 0.000 0.928 231 R CB 2.087 32.367 30.300 -0.033 0.000 1.191 231 R HN 1.429 nan 8.270 nan 0.000 0.471 232 G N 1.744 110.473 108.800 -0.118 0.000 2.698 232 G HA2 0.564 4.526 3.960 0.002 0.000 0.293 232 G HA3 0.564 4.526 3.960 0.002 0.000 0.293 232 G C -1.929 172.861 174.900 -0.185 0.000 1.437 232 G CA -0.539 44.543 45.100 -0.029 0.000 0.852 232 G HN 0.329 nan 8.290 nan 0.000 0.499 233 F N -0.084 119.968 119.950 0.170 0.000 2.551 233 F HA 0.619 5.147 4.527 0.002 0.000 0.316 233 F C -0.005 176.054 175.800 0.430 0.000 1.089 233 F CA -0.891 57.261 58.000 0.252 0.000 0.915 233 F CB 2.944 42.048 39.000 0.174 0.000 1.186 233 F HN 0.270 nan 8.300 nan 0.000 0.456 234 V N 4.704 124.943 119.914 0.541 0.000 2.350 234 V HA 0.544 4.665 4.120 0.002 0.000 0.285 234 V C -0.702 175.631 176.094 0.397 0.000 1.014 234 V CA -0.716 61.821 62.300 0.395 0.000 0.831 234 V CB 0.744 32.698 31.823 0.219 0.000 1.000 234 V HN 0.633 nan 8.190 nan 0.000 0.433 235 F N 1.855 121.914 119.950 0.181 0.000 2.692 235 F HA 0.650 5.178 4.527 0.002 0.000 0.320 235 F C -0.440 175.420 175.800 0.099 0.000 1.123 235 F CA -1.285 56.791 58.000 0.127 0.000 0.961 235 F CB 1.615 40.680 39.000 0.107 0.000 1.383 235 F HN 0.247 nan 8.300 nan 0.000 0.483 236 N N 0.601 119.436 118.700 0.224 0.000 2.415 236 N HA 0.237 4.979 4.740 0.002 0.000 0.246 236 N C 0.667 176.271 175.510 0.156 0.000 1.078 236 N CA 0.154 53.265 53.050 0.101 0.000 0.942 236 N CB 1.397 39.951 38.487 0.112 0.000 1.140 236 N HN 0.984 nan 8.380 nan 0.000 0.501 237 G N 2.853 111.650 108.800 -0.006 0.000 2.848 237 G HA2 -0.112 3.849 3.960 0.002 0.000 0.208 237 G HA3 -0.112 3.849 3.960 0.002 0.000 0.208 237 G C 0.954 175.908 174.900 0.089 0.000 1.152 237 G CA -0.009 45.136 45.100 0.075 0.000 0.789 237 G HN 0.621 nan 8.290 nan 0.000 0.531 238 N N -0.745 117.999 118.700 0.074 0.000 2.353 238 N HA 0.101 4.842 4.740 0.002 0.000 0.185 238 N C 0.810 176.364 175.510 0.072 0.000 1.098 238 N CA -0.079 53.010 53.050 0.065 0.000 0.872 238 N CB 0.394 38.910 38.487 0.049 0.000 0.970 238 N HN 0.180 nan 8.380 nan 0.000 0.467 239 K N 1.540 121.996 120.400 0.094 0.000 2.201 239 K HA 0.456 4.778 4.320 0.002 0.000 0.278 239 K C -0.579 176.066 176.600 0.076 0.000 1.027 239 K CA -0.623 55.713 56.287 0.081 0.000 0.909 239 K CB 0.999 33.551 32.500 0.087 0.000 1.062 239 K HN -0.080 nan 8.250 nan 0.000 0.465 240 A N 4.459 127.310 122.820 0.051 0.000 2.545 240 A HA 0.057 4.378 4.320 0.002 0.000 0.253 240 A C 0.084 177.688 177.584 0.033 0.000 1.074 240 A CA 0.909 52.967 52.037 0.035 0.000 0.760 240 A CB -0.744 18.267 19.000 0.019 0.000 1.005 240 A HN 1.209 nan 8.150 nan 0.000 0.506 241 N N 0.984 119.707 118.700 0.038 0.000 2.962 241 N HA -0.221 4.520 4.740 0.002 0.000 0.206 241 N C 1.035 176.579 175.510 0.056 0.000 0.907 241 N CA 1.253 54.337 53.050 0.056 0.000 1.029 241 N CB -1.409 37.095 38.487 0.029 0.000 1.009 241 N HN 0.839 nan 8.380 nan 0.000 0.587 242 N N 0.793 119.519 118.700 0.042 0.000 2.149 242 N HA -0.026 4.715 4.740 0.002 0.000 0.188 242 N C 1.544 176.957 175.510 -0.163 0.000 1.019 242 N CA 1.298 54.333 53.050 -0.025 0.000 0.857 242 N CB 0.015 38.591 38.487 0.148 0.000 0.997 242 N HN 0.305 nan 8.380 nan 0.000 0.426 243 I N -0.150 120.438 120.570 0.030 0.000 2.353 243 I HA -0.244 3.927 4.170 0.002 0.000 0.248 243 I C 2.121 178.207 176.117 -0.051 0.000 1.119 243 I CA 0.703 62.025 61.300 0.036 0.000 1.417 243 I CB -0.158 37.948 38.000 0.175 0.000 1.078 243 I HN 0.230 nan 8.210 nan 0.000 0.421 244 Y N 2.137 122.370 120.300 -0.112 0.000 2.114 244 Y HA -0.265 4.287 4.550 0.002 0.000 0.284 244 Y C 2.437 178.216 175.900 -0.202 0.000 1.143 244 Y CA 1.684 59.707 58.100 -0.128 0.000 1.135 244 Y CB -0.233 38.158 38.460 -0.114 0.000 0.980 244 Y HN -0.077 nan 8.280 nan 0.000 0.499 245 K N 0.281 120.495 120.400 -0.309 0.000 2.009 245 K HA -0.194 4.128 4.320 0.002 0.000 0.210 245 K C 2.404 178.673 176.600 -0.551 0.000 1.049 245 K CA 1.435 57.450 56.287 -0.453 0.000 0.929 245 K CB -0.579 31.763 32.500 -0.263 0.000 0.714 245 K HN 0.427 nan 8.250 nan 0.000 0.440 246 A N 1.467 123.913 122.820 -0.622 0.000 1.917 246 A HA -0.188 4.133 4.320 0.002 0.000 0.219 246 A C 2.128 179.405 177.584 -0.512 0.000 1.182 246 A CA 1.474 53.032 52.037 -0.798 0.000 0.633 246 A CB -0.783 17.476 19.000 -1.234 0.000 0.819 246 A HN 0.223 nan 8.150 nan 0.000 0.448 247 L N -0.701 120.306 121.223 -0.360 0.000 2.265 247 L HA -0.113 4.229 4.340 0.002 0.000 0.215 247 L C 2.129 178.936 176.870 -0.106 0.000 1.117 247 L CA 0.650 55.372 54.840 -0.196 0.000 0.782 247 L CB -0.208 41.776 42.059 -0.124 0.000 0.914 247 L HN 0.401 nan 8.230 nan 0.000 0.441 248 L N -1.115 119.933 121.223 -0.293 0.000 2.477 248 L HA 0.146 4.487 4.340 0.002 0.000 0.220 248 L C 1.322 178.074 176.870 -0.197 0.000 1.106 248 L CA 0.825 55.518 54.840 -0.245 0.000 0.851 248 L CB -0.247 41.447 42.059 -0.608 0.000 0.994 248 L HN 0.482 nan 8.230 nan 0.000 0.462 249 G N 1.467 110.070 108.800 -0.328 0.000 2.141 249 G HA2 -0.225 3.736 3.960 0.002 0.000 0.195 249 G HA3 -0.225 3.736 3.960 0.002 0.000 0.195 249 G C 0.435 175.080 174.900 -0.424 0.000 1.012 249 G CA 0.374 45.264 45.100 -0.349 0.000 0.696 249 G HN 0.616 nan 8.290 nan 0.000 0.508 250 E N -1.103 118.796 120.200 -0.501 0.000 2.676 250 E HA 0.385 4.736 4.350 0.002 0.000 0.225 250 E C 0.842 177.223 176.600 -0.365 0.000 0.944 250 E CA 0.015 56.209 56.400 -0.343 0.000 1.156 250 E CB 0.736 30.296 29.700 -0.233 0.000 1.117 250 E HN 0.729 nan 8.360 nan 0.000 0.523 251 V N 3.148 122.724 119.914 -0.564 0.000 3.061 251 V HA -0.097 4.025 4.120 0.002 0.000 0.306 251 V C 0.088 176.046 176.094 -0.228 0.000 1.118 251 V CA 0.650 62.684 62.300 -0.444 0.000 1.231 251 V CB 0.769 32.168 31.823 -0.707 0.000 0.956 251 V HN 0.397 nan 8.190 nan 0.000 0.499 252 E N 5.696 125.846 120.200 -0.082 0.000 2.267 252 E HA 0.554 4.905 4.350 0.002 0.000 0.241 252 E C 0.098 176.759 176.600 0.101 0.000 0.950 252 E CA -0.094 56.323 56.400 0.029 0.000 0.776 252 E CB 1.081 30.792 29.700 0.018 0.000 1.207 252 E HN 0.752 nan 8.360 nan 0.000 0.436 253 G N 1.957 110.869 108.800 0.187 0.000 2.890 253 G HA2 0.263 4.225 3.960 0.002 0.000 0.199 253 G HA3 0.263 4.225 3.960 0.002 0.000 0.199 253 G C -0.470 174.554 174.900 0.206 0.000 1.729 253 G CA -0.157 45.078 45.100 0.226 0.000 0.767 253 G HN 0.290 nan 8.290 nan 0.000 0.804 254 T N 0.934 115.636 114.554 0.247 0.000 2.841 254 T HA 0.517 4.869 4.350 0.002 0.000 0.285 254 T C -1.034 173.721 174.700 0.093 0.000 0.991 254 T CA -0.342 61.847 62.100 0.147 0.000 0.966 254 T CB 2.327 71.255 68.868 0.101 0.000 0.962 254 T HN 0.399 nan 8.240 nan 0.000 0.438 255 E N 3.181 123.350 120.200 -0.052 0.000 2.266 255 E HA 0.528 4.879 4.350 0.002 0.000 0.277 255 E C -1.001 175.452 176.600 -0.245 0.000 1.018 255 E CA -0.626 55.539 56.400 -0.391 0.000 0.840 255 E CB 0.726 30.192 29.700 -0.391 0.000 1.082 255 E HN 0.535 nan 8.360 nan 0.000 0.395 256 I N 3.691 124.091 120.570 -0.284 0.000 2.439 256 I HA 0.229 4.400 4.170 0.002 0.000 0.283 256 I C -0.978 175.089 176.117 -0.083 0.000 1.023 256 I CA -0.729 60.523 61.300 -0.080 0.000 1.100 256 I CB 1.670 39.700 38.000 0.048 0.000 1.238 256 I HN 0.397 nan 8.210 nan 0.000 0.445 257 D N 6.123 126.423 120.400 -0.167 0.000 2.481 257 D HA 0.444 5.085 4.640 0.002 0.000 0.246 257 D C -0.738 175.299 176.300 -0.439 0.000 1.109 257 D CA -0.207 53.669 54.000 -0.207 0.000 0.845 257 D CB 1.080 41.742 40.800 -0.230 0.000 1.160 257 D HN 0.317 nan 8.370 nan 0.000 0.534 258 F N 1.325 121.227 119.950 -0.080 0.000 2.777 258 F HA 0.140 4.669 4.527 0.002 0.000 0.361 258 F C 0.843 176.610 175.800 -0.055 0.000 1.254 258 F CA -0.602 57.357 58.000 -0.068 0.000 1.181 258 F CB 0.445 39.401 39.000 -0.074 0.000 1.082 258 F HN 0.140 nan 8.300 nan 0.000 0.510 259 S N -0.417 115.310 115.700 0.046 0.000 2.614 259 S HA 0.492 4.963 4.470 0.002 0.000 0.265 259 S C 0.066 174.671 174.600 0.008 0.000 1.303 259 S CA -0.535 57.680 58.200 0.025 0.000 1.000 259 S CB 1.365 64.567 63.200 0.003 0.000 0.935 259 S HN 0.297 nan 8.310 nan 0.000 0.551 260 E N 0.000 120.204 120.200 0.007 0.000 2.725 260 E HA 0.000 4.351 4.350 0.002 0.000 0.291 260 E CA 0.000 56.401 56.400 0.001 0.000 0.976 260 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440