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 2wjk_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGX XXXDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFXXX QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GXXXXXXXXX XEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNID DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.513 174.700 -0.312 0.000 1.109 5 T CA 0.000 61.762 62.100 -0.563 0.000 1.349 5 T CB 0.000 68.707 68.868 -0.268 0.000 0.612 6 G N -0.026 108.697 108.800 -0.129 0.000 2.776 6 G HA2 0.195 4.156 3.960 0.002 0.000 0.209 6 G HA3 0.195 4.156 3.960 0.002 0.000 0.209 6 G C 0.509 175.435 174.900 0.044 0.000 1.145 6 G CA 0.019 45.096 45.100 -0.037 0.000 0.791 6 G HN 0.727 nan 8.290 nan 0.000 0.530 7 R N -0.212 120.351 120.500 0.105 0.000 2.387 7 R HA 0.277 4.619 4.340 0.002 0.000 0.314 7 R C -1.715 174.773 176.300 0.313 0.000 0.958 7 R CA -1.877 54.337 56.100 0.190 0.000 0.846 7 R CB 1.992 32.416 30.300 0.207 0.000 1.147 7 R HN -0.088 nan 8.270 nan 0.000 0.447 8 P HA -0.256 nan 4.420 nan 0.000 0.216 8 P C 0.749 178.082 177.300 0.054 0.000 1.157 8 P CA 1.311 64.509 63.100 0.164 0.000 0.880 8 P CB 0.229 32.009 31.700 0.133 0.000 0.791 9 E N 0.160 120.446 120.200 0.144 0.000 2.505 9 E HA -0.141 4.210 4.350 0.002 0.000 0.197 9 E C 1.624 178.236 176.600 0.021 0.000 1.111 9 E CA 0.269 56.745 56.400 0.127 0.000 0.887 9 E CB -1.300 28.568 29.700 0.280 0.000 0.913 9 E HN 0.547 nan 8.360 nan 0.000 0.517 10 W N 0.654 121.920 121.300 -0.057 0.000 2.358 10 W HA -0.170 4.491 4.660 0.002 0.000 0.303 10 W C 1.439 177.880 176.519 -0.131 0.000 1.208 10 W CA 0.388 57.698 57.345 -0.058 0.000 1.274 10 W CB -0.875 28.557 29.460 -0.047 0.000 1.138 10 W HN 0.069 nan 8.180 nan 0.000 0.515 11 I N 1.163 120.849 120.570 -1.473 0.000 2.315 11 I HA -0.124 4.047 4.170 0.002 0.000 0.248 11 I C 2.138 177.806 176.117 -0.747 0.000 1.117 11 I CA 0.996 61.355 61.300 -1.568 0.000 1.404 11 I CB -1.046 35.826 38.000 -1.880 0.000 1.071 11 I HN 0.063 nan 8.210 nan 0.000 0.419 12 W N 0.106 121.244 121.300 -0.269 0.000 2.388 12 W HA -0.100 4.561 4.660 0.002 0.000 0.294 12 W C 2.351 178.856 176.519 -0.023 0.000 1.212 12 W CA 0.377 57.651 57.345 -0.119 0.000 1.271 12 W CB -0.623 28.800 29.460 -0.062 0.000 1.126 12 W HN 0.059 nan 8.180 nan 0.000 0.535 13 L N 0.334 121.668 121.223 0.185 0.000 2.056 13 L HA -0.137 4.204 4.340 0.002 0.000 0.207 13 L C 2.745 179.726 176.870 0.186 0.000 1.078 13 L CA 1.213 56.192 54.840 0.232 0.000 0.749 13 L CB -1.257 40.867 42.059 0.109 0.000 0.901 13 L HN 0.008 nan 8.230 nan 0.000 0.433 14 A N 0.043 122.925 122.820 0.104 0.000 1.902 14 A HA -0.175 4.146 4.320 0.002 0.000 0.217 14 A C 2.309 179.922 177.584 0.047 0.000 1.181 14 A CA 1.390 53.492 52.037 0.108 0.000 0.623 14 A CB -0.678 18.407 19.000 0.141 0.000 0.818 14 A HN 0.335 nan 8.150 nan 0.000 0.443 15 L N -0.831 120.389 121.223 -0.005 0.000 2.017 15 L HA -0.156 4.185 4.340 0.002 0.000 0.208 15 L C 2.829 179.670 176.870 -0.049 0.000 1.073 15 L CA 1.331 56.172 54.840 0.001 0.000 0.745 15 L CB -0.827 41.272 42.059 0.067 0.000 0.894 15 L HN 0.515 nan 8.230 nan 0.000 0.432 16 G N -1.116 107.608 108.800 -0.126 0.000 2.440 16 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 16 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 16 G C 1.485 176.164 174.900 -0.368 0.000 1.154 16 G CA 1.325 46.093 45.100 -0.553 0.000 0.767 16 G HN 0.312 nan 8.290 nan 0.000 0.552 17 T N 1.798 116.308 114.554 -0.072 0.000 2.622 17 T HA -0.074 4.278 4.350 0.002 0.000 0.266 17 T C 2.834 177.663 174.700 0.216 0.000 1.047 17 T CA 1.990 64.176 62.100 0.143 0.000 1.159 17 T CB -0.638 68.329 68.868 0.166 0.000 0.863 17 T HN 0.401 nan 8.240 nan 0.000 0.422 18 A N 1.274 124.167 122.820 0.121 0.000 1.859 18 A HA -0.082 4.239 4.320 0.002 0.000 0.217 18 A C 2.388 179.980 177.584 0.013 0.000 1.198 18 A CA 1.627 53.708 52.037 0.073 0.000 0.629 18 A CB -1.105 17.920 19.000 0.042 0.000 0.830 18 A HN 0.483 nan 8.150 nan 0.000 0.446 19 L N -1.096 120.112 121.223 -0.024 0.000 2.042 19 L HA -0.219 4.122 4.340 0.002 0.000 0.210 19 L C 2.820 179.657 176.870 -0.055 0.000 1.076 19 L CA 1.252 56.060 54.840 -0.054 0.000 0.749 19 L CB -0.448 41.571 42.059 -0.068 0.000 0.893 19 L HN 0.391 nan 8.230 nan 0.000 0.432 20 M N -0.803 118.781 119.600 -0.027 0.000 2.254 20 M HA -0.048 4.433 4.480 0.002 0.000 0.265 20 M C 2.344 178.657 176.300 0.022 0.000 1.066 20 M CA 1.492 56.812 55.300 0.034 0.000 1.123 20 M CB -1.396 31.269 32.600 0.108 0.000 1.388 20 M HN 0.306 nan 8.290 nan 0.000 0.425 21 G N 0.533 109.333 108.800 0.000 0.000 2.404 21 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 21 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 21 G C 1.448 176.214 174.900 -0.225 0.000 1.174 21 G CA 0.424 45.337 45.100 -0.311 0.000 0.780 21 G HN 0.286 nan 8.290 nan 0.000 0.537 22 L N 1.561 122.704 121.223 -0.133 0.000 2.083 22 L HA 0.098 4.439 4.340 0.002 0.000 0.209 22 L C 3.017 179.808 176.870 -0.132 0.000 1.083 22 L CA 1.686 56.459 54.840 -0.112 0.000 0.752 22 L CB -0.986 41.018 42.059 -0.092 0.000 0.899 22 L HN 0.256 nan 8.230 nan 0.000 0.433 23 G N -1.896 106.789 108.800 -0.192 0.000 2.394 23 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 23 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 23 G C 1.535 176.205 174.900 -0.385 0.000 1.165 23 G CA 1.110 45.973 45.100 -0.395 0.000 0.784 23 G HN 0.366 nan 8.290 nan 0.000 0.535 24 T N 1.778 116.244 114.554 -0.146 0.000 2.607 24 T HA -0.129 4.222 4.350 0.002 0.000 0.267 24 T C 2.418 177.122 174.700 0.005 0.000 1.049 24 T CA 1.243 63.342 62.100 -0.002 0.000 1.162 24 T CB -0.372 68.480 68.868 -0.027 0.000 0.863 24 T HN 0.139 nan 8.240 nan 0.000 0.424 25 L N -0.451 120.738 121.223 -0.056 0.000 1.989 25 L HA -0.159 4.182 4.340 0.002 0.000 0.211 25 L C 2.444 179.334 176.870 0.034 0.000 1.071 25 L CA 1.848 56.676 54.840 -0.021 0.000 0.749 25 L CB -0.686 41.345 42.059 -0.046 0.000 0.890 25 L HN 0.259 nan 8.230 nan 0.000 0.431 26 Y N 0.156 120.400 120.300 -0.094 0.000 2.128 26 Y HA -0.318 4.233 4.550 0.002 0.000 0.284 26 Y C 2.365 178.344 175.900 0.132 0.000 1.154 26 Y CA 1.522 59.596 58.100 -0.044 0.000 1.149 26 Y CB -0.429 37.941 38.460 -0.151 0.000 0.976 26 Y HN -0.016 nan 8.280 nan 0.000 0.505 27 F N -0.360 119.591 119.950 0.001 0.000 2.171 27 F HA -0.238 4.290 4.527 0.001 0.000 0.300 27 F C 2.508 178.299 175.800 -0.015 0.000 1.090 27 F CA 0.760 58.754 58.000 -0.010 0.000 1.293 27 F CB -1.281 37.796 39.000 0.127 0.000 1.013 27 F HN 0.178 nan 8.300 nan 0.000 0.486 28 L N -0.172 121.147 121.223 0.160 0.000 2.017 28 L HA -0.174 4.167 4.340 0.002 0.000 0.208 28 L C 2.231 179.086 176.870 -0.025 0.000 1.073 28 L CA 1.544 56.421 54.840 0.062 0.000 0.745 28 L CB -0.708 41.375 42.059 0.039 0.000 0.894 28 L HN 0.001 nan 8.230 nan 0.000 0.432 29 V N -0.530 119.351 119.914 -0.054 0.000 2.488 29 V HA -0.218 3.903 4.120 0.002 0.000 0.246 29 V C 2.520 178.530 176.094 -0.141 0.000 1.046 29 V CA 1.336 63.588 62.300 -0.081 0.000 1.053 29 V CB -0.541 31.253 31.823 -0.048 0.000 0.679 29 V HN 0.381 nan 8.190 nan 0.000 0.458 30 K N 0.620 120.891 120.400 -0.214 0.000 2.057 30 K HA -0.135 4.186 4.320 0.002 0.000 0.207 30 K C 2.153 178.550 176.600 -0.338 0.000 1.049 30 K CA 1.452 57.615 56.287 -0.206 0.000 0.931 30 K CB -0.618 31.762 32.500 -0.199 0.000 0.714 30 K HN 0.533 nan 8.250 nan 0.000 0.440 31 G N 1.505 110.006 108.800 -0.498 0.000 2.501 31 G HA2 -0.186 3.775 3.960 0.002 0.000 0.220 31 G HA3 -0.186 3.775 3.960 0.002 0.000 0.220 31 G C 0.793 175.376 174.900 -0.528 0.000 1.114 31 G CA 0.687 45.183 45.100 -1.007 0.000 0.757 31 G HN 0.384 nan 8.290 nan 0.000 0.559 32 M N 0.685 120.115 119.600 -0.284 0.000 2.495 32 M HA 0.627 5.108 4.480 0.002 0.000 0.346 32 M C 0.168 176.393 176.300 -0.126 0.000 1.251 32 M CA -0.640 54.559 55.300 -0.167 0.000 1.249 32 M CB 1.212 33.751 32.600 -0.102 0.000 1.229 32 M HN -0.090 nan 8.290 nan 0.000 0.450 39 A N 2.077 124.906 122.820 0.017 0.000 1.883 39 A HA -0.198 4.123 4.320 0.002 0.000 0.217 39 A C 2.018 179.679 177.584 0.128 0.000 1.186 39 A CA 1.852 53.847 52.037 -0.070 0.000 0.624 39 A CB -0.441 18.148 19.000 -0.685 0.000 0.822 39 A HN 0.169 nan 8.150 nan 0.000 0.444 40 K N -0.442 120.008 120.400 0.082 0.000 2.015 40 K HA -0.233 4.088 4.320 0.002 0.000 0.216 40 K C 2.236 178.871 176.600 0.059 0.000 1.052 40 K CA 2.013 58.353 56.287 0.088 0.000 0.937 40 K CB -0.267 32.252 32.500 0.032 0.000 0.719 40 K HN 0.433 nan 8.250 nan 0.000 0.446 41 K N -0.164 120.203 120.400 -0.055 0.000 2.034 41 K HA -0.193 4.129 4.320 0.002 0.000 0.214 41 K C 2.134 178.637 176.600 -0.161 0.000 1.051 41 K CA 2.020 58.207 56.287 -0.167 0.000 0.931 41 K CB -0.272 32.023 32.500 -0.340 0.000 0.715 41 K HN 0.048 nan 8.250 nan 0.000 0.446 42 F N -0.530 119.373 119.950 -0.079 0.000 2.216 42 F HA -0.182 4.346 4.527 0.002 0.000 0.300 42 F C 2.139 177.820 175.800 -0.198 0.000 1.085 42 F CA 1.134 59.041 58.000 -0.156 0.000 1.326 42 F CB -0.596 38.248 39.000 -0.261 0.000 1.027 42 F HN 0.102 nan 8.300 nan 0.000 0.497 43 Y N -0.374 119.945 120.300 0.032 0.000 2.220 43 Y HA -0.085 4.466 4.550 0.002 0.000 0.291 43 Y C 2.491 178.383 175.900 -0.014 0.000 1.129 43 Y CA 0.961 59.041 58.100 -0.033 0.000 1.161 43 Y CB -1.021 37.411 38.460 -0.045 0.000 0.997 43 Y HN -0.002 nan 8.280 nan 0.000 0.522 44 A N 0.353 123.260 122.820 0.146 0.000 1.859 44 A HA -0.240 4.081 4.320 0.002 0.000 0.217 44 A C 2.171 179.798 177.584 0.071 0.000 1.198 44 A CA 2.343 54.431 52.037 0.085 0.000 0.629 44 A CB -1.194 17.829 19.000 0.039 0.000 0.830 44 A HN 0.431 nan 8.150 nan 0.000 0.446 45 I N -0.437 120.160 120.570 0.046 0.000 2.226 45 I HA -0.197 3.975 4.170 0.002 0.000 0.245 45 I C 2.453 178.618 176.117 0.079 0.000 1.100 45 I CA 1.846 63.181 61.300 0.057 0.000 1.374 45 I CB -0.389 37.639 38.000 0.047 0.000 1.057 45 I HN 0.258 nan 8.210 nan 0.000 0.413 46 T N -0.831 113.751 114.554 0.047 0.000 2.995 46 T HA -0.093 4.258 4.350 0.002 0.000 0.269 46 T C 1.868 176.615 174.700 0.078 0.000 1.091 46 T CA 1.573 63.674 62.100 0.001 0.000 1.128 46 T CB -0.186 68.548 68.868 -0.222 0.000 0.891 46 T HN 0.332 nan 8.240 nan 0.000 0.492 47 T N 1.959 116.596 114.554 0.137 0.000 2.937 47 T HA 0.226 4.577 4.350 0.002 0.000 0.260 47 T C 1.917 176.754 174.700 0.227 0.000 1.051 47 T CA 0.252 62.518 62.100 0.277 0.000 1.141 47 T CB -0.233 68.783 68.868 0.247 0.000 0.879 47 T HN 0.207 nan 8.240 nan 0.000 0.459 48 L N 1.002 122.320 121.223 0.158 0.000 2.127 48 L HA -0.129 4.212 4.340 0.002 0.000 0.211 48 L C 2.488 179.456 176.870 0.163 0.000 1.089 48 L CA 1.113 56.034 54.840 0.134 0.000 0.757 48 L CB -0.424 41.693 42.059 0.096 0.000 0.899 48 L HN 0.175 nan 8.230 nan 0.000 0.434 49 V N 0.676 120.702 119.914 0.186 0.000 2.237 49 V HA -0.163 3.958 4.120 0.002 0.000 0.245 49 V C -0.385 175.845 176.094 0.228 0.000 1.046 49 V CA 2.191 64.608 62.300 0.196 0.000 1.007 49 V CB -1.454 30.477 31.823 0.179 0.000 0.638 49 V HN 0.373 nan 8.190 nan 0.000 0.445 50 P HA -0.037 nan 4.420 nan 0.000 0.225 50 P C 1.469 178.916 177.300 0.245 0.000 1.156 50 P CA 1.683 64.928 63.100 0.242 0.000 0.787 50 P CB -0.064 31.765 31.700 0.214 0.000 0.802 51 A N 0.383 123.337 122.820 0.222 0.000 1.877 51 A HA -0.153 4.168 4.320 0.002 0.000 0.216 51 A C 2.298 180.042 177.584 0.267 0.000 1.186 51 A CA 1.410 53.580 52.037 0.222 0.000 0.620 51 A CB -1.550 17.545 19.000 0.159 0.000 0.822 51 A HN 0.102 nan 8.150 nan 0.000 0.443 52 I N -0.273 120.417 120.570 0.200 0.000 2.179 52 I HA -0.276 3.895 4.170 0.002 0.000 0.242 52 I C 2.989 179.223 176.117 0.195 0.000 1.088 52 I CA 1.090 62.491 61.300 0.167 0.000 1.357 52 I CB -0.450 37.639 38.000 0.149 0.000 1.051 52 I HN 0.362 nan 8.210 nan 0.000 0.409 53 A N 0.872 123.837 122.820 0.242 0.000 1.940 53 A HA -0.279 4.042 4.320 0.002 0.000 0.219 53 A C 2.238 180.014 177.584 0.319 0.000 1.176 53 A CA 1.597 53.808 52.037 0.289 0.000 0.631 53 A CB -1.026 18.171 19.000 0.328 0.000 0.814 53 A HN 0.510 nan 8.150 nan 0.000 0.446 54 F N 2.203 122.248 119.950 0.159 0.000 2.126 54 F HA -0.215 4.312 4.527 0.000 0.000 0.299 54 F C 2.574 178.447 175.800 0.122 0.000 1.096 54 F CA 2.503 60.578 58.000 0.125 0.000 1.255 54 F CB -0.790 38.255 39.000 0.075 0.000 0.997 54 F HN 0.320 nan 8.300 nan 0.000 0.479 55 T N -1.877 112.572 114.554 -0.176 0.000 2.904 55 T HA -0.141 4.210 4.350 0.002 0.000 0.267 55 T C 1.897 176.463 174.700 -0.222 0.000 1.059 55 T CA 1.268 63.170 62.100 -0.330 0.000 1.137 55 T CB -0.371 68.446 68.868 -0.084 0.000 0.879 55 T HN 0.229 nan 8.240 nan 0.000 0.467 56 M N -0.118 119.418 119.600 -0.106 0.000 2.236 56 M HA 0.160 4.641 4.480 0.002 0.000 0.266 56 M C 2.076 178.244 176.300 -0.221 0.000 1.070 56 M CA 1.069 56.273 55.300 -0.161 0.000 1.137 56 M CB -1.200 31.305 32.600 -0.159 0.000 1.378 56 M HN 0.286 nan 8.290 nan 0.000 0.426 57 Y N 0.560 120.757 120.300 -0.171 0.000 2.145 57 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 57 Y C 2.419 178.217 175.900 -0.171 0.000 1.145 57 Y CA 1.348 59.359 58.100 -0.148 0.000 1.148 57 Y CB -0.506 37.916 38.460 -0.064 0.000 0.981 57 Y HN 0.093 nan 8.280 nan 0.000 0.507 58 L N -0.122 121.019 121.223 -0.136 0.000 2.042 58 L HA -0.243 4.098 4.340 0.002 0.000 0.210 58 L C 2.627 179.433 176.870 -0.107 0.000 1.076 58 L CA 2.262 56.996 54.840 -0.178 0.000 0.749 58 L CB -1.157 40.659 42.059 -0.405 0.000 0.893 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 S N -1.178 114.443 115.700 -0.131 0.000 2.382 59 S HA -0.256 4.215 4.470 0.002 0.000 0.228 59 S C 1.989 176.563 174.600 -0.044 0.000 1.027 59 S CA 1.643 59.807 58.200 -0.061 0.000 0.991 59 S CB -0.482 62.680 63.200 -0.064 0.000 0.823 59 S HN 0.541 nan 8.310 nan 0.000 0.469 60 M N 0.162 119.691 119.600 -0.117 0.000 2.123 60 M HA 0.056 4.537 4.480 0.002 0.000 0.263 60 M C 2.292 178.645 176.300 0.088 0.000 1.069 60 M CA 1.284 56.557 55.300 -0.045 0.000 1.133 60 M CB -0.537 31.875 32.600 -0.314 0.000 1.356 60 M HN 0.433 nan 8.290 nan 0.000 0.415 61 L N 1.031 122.280 121.223 0.043 0.000 2.012 61 L HA -0.178 4.163 4.340 0.002 0.000 0.210 61 L C 1.966 178.901 176.870 0.108 0.000 1.073 61 L CA 1.882 56.788 54.840 0.110 0.000 0.748 61 L CB -0.543 41.586 42.059 0.116 0.000 0.891 61 L HN 0.272 nan 8.230 nan 0.000 0.431 62 L N -0.778 120.488 121.223 0.072 0.000 2.465 62 L HA 0.128 4.469 4.340 0.002 0.000 0.224 62 L C 1.715 178.636 176.870 0.086 0.000 1.145 62 L CA 0.693 55.571 54.840 0.064 0.000 0.834 62 L CB -0.904 41.181 42.059 0.043 0.000 0.944 62 L HN 0.637 nan 8.230 nan 0.000 0.451 63 G N -0.934 107.930 108.800 0.107 0.000 2.175 63 G HA2 -0.390 3.571 3.960 0.002 0.000 0.244 63 G HA3 -0.390 3.571 3.960 0.002 0.000 0.244 63 G C 0.612 175.561 174.900 0.082 0.000 0.982 63 G CA 0.390 45.544 45.100 0.091 0.000 0.641 63 G HN 0.365 nan 8.290 nan 0.000 0.527 64 Y N 1.302 121.595 120.300 -0.011 0.000 2.263 64 Y HA 0.269 4.822 4.550 0.004 0.000 0.292 64 Y C 2.335 178.206 175.900 -0.048 0.000 1.130 64 Y CA 2.230 60.338 58.100 0.012 0.000 1.179 64 Y CB -0.132 38.336 38.460 0.014 0.000 0.998 64 Y HN 0.229 nan 8.280 nan 0.000 0.532 65 G N 0.402 109.055 108.800 -0.246 0.000 3.327 65 G HA2 0.218 4.179 3.960 0.002 0.000 0.240 65 G HA3 0.218 4.179 3.960 0.002 0.000 0.240 65 G C -0.651 173.800 174.900 -0.747 0.000 1.222 65 G CA -0.117 44.453 45.100 -0.883 0.000 0.871 65 G HN 0.222 nan 8.290 nan 0.000 0.525 66 L N 0.097 121.110 121.223 -0.349 0.000 2.346 66 L HA 0.841 5.182 4.340 0.002 0.000 0.276 66 L C -0.370 176.454 176.870 -0.077 0.000 1.006 66 L CA -0.307 54.318 54.840 -0.358 0.000 0.817 66 L CB 2.477 44.245 42.059 -0.484 0.000 1.272 66 L HN -0.056 nan 8.230 nan 0.000 0.421 67 T N 3.746 118.295 114.554 -0.009 0.000 2.812 67 T HA 0.630 4.981 4.350 0.002 0.000 0.294 67 T C -1.292 173.393 174.700 -0.026 0.000 1.159 67 T CA -0.609 61.518 62.100 0.046 0.000 1.008 67 T CB 1.352 70.308 68.868 0.146 0.000 1.289 67 T HN 0.677 nan 8.240 nan 0.000 0.514 68 M N 2.759 122.343 119.600 -0.027 0.000 2.294 68 M HA 0.694 5.175 4.480 0.002 0.000 0.335 68 M C -1.729 174.560 176.300 -0.018 0.000 1.079 68 M CA -0.532 54.742 55.300 -0.043 0.000 0.982 68 M CB 1.248 33.813 32.600 -0.059 0.000 1.651 68 M HN 0.301 nan 8.290 nan 0.000 0.437 69 V N 7.651 127.561 119.914 -0.006 0.000 2.444 69 V HA 0.565 4.686 4.120 0.002 0.000 0.294 69 V C -2.379 173.681 176.094 -0.056 0.000 1.022 69 V CA -1.619 60.724 62.300 0.071 0.000 0.850 69 V CB 1.681 33.673 31.823 0.280 0.000 0.992 69 V HN 0.734 nan 8.190 nan 0.000 0.426 70 P HA 0.528 nan 4.420 nan 0.000 0.276 70 P C -0.913 176.448 177.300 0.102 0.000 1.235 70 P CA 0.108 63.171 63.100 -0.062 0.000 0.772 70 P CB 0.362 32.063 31.700 0.001 0.000 0.871 76 N N 3.477 121.977 118.700 -0.333 0.000 2.419 76 N HA 0.425 5.166 4.740 0.002 0.000 0.277 76 N C -2.663 172.776 175.510 -0.118 0.000 1.006 76 N CA -1.489 51.388 53.050 -0.288 0.000 0.923 76 N CB 1.793 39.924 38.487 -0.593 0.000 1.140 76 N HN 0.072 nan 8.380 nan 0.000 0.488 77 P HA 0.251 nan 4.420 nan 0.000 0.276 77 P C -0.470 176.792 177.300 -0.062 0.000 1.253 77 P CA 0.045 63.087 63.100 -0.097 0.000 0.766 77 P CB 0.634 32.268 31.700 -0.111 0.000 0.845 78 I N 4.413 124.946 120.570 -0.063 0.000 2.418 78 I HA 0.206 4.377 4.170 0.002 0.000 0.287 78 I C -0.263 175.831 176.117 -0.038 0.000 1.008 78 I CA -0.890 60.432 61.300 0.037 0.000 1.104 78 I CB 1.322 39.408 38.000 0.144 0.000 1.264 78 I HN 0.313 nan 8.210 nan 0.000 0.438 79 Y N 6.104 126.430 120.300 0.043 0.000 2.613 79 Y HA 0.036 4.587 4.550 0.001 0.000 0.354 79 Y C 1.331 177.200 175.900 -0.053 0.000 1.063 79 Y CA -0.165 57.871 58.100 -0.107 0.000 1.384 79 Y CB 0.337 38.680 38.460 -0.195 0.000 1.199 79 Y HN 0.626 nan 8.280 nan 0.000 0.517 80 W N 0.876 122.232 121.300 0.093 0.000 2.584 80 W HA 0.081 4.741 4.660 0.001 0.000 0.264 80 W C 1.118 177.706 176.519 0.114 0.000 1.264 80 W CA 0.801 58.240 57.345 0.157 0.000 1.306 80 W CB -0.764 28.701 29.460 0.007 0.000 1.110 80 W HN 0.544 nan 8.180 nan 0.000 0.606 81 A N 2.636 125.033 122.820 -0.705 0.000 2.125 81 A HA -0.206 4.115 4.320 0.002 0.000 0.219 81 A C 2.161 179.453 177.584 -0.487 0.000 1.156 81 A CA 1.722 53.304 52.037 -0.758 0.000 0.671 81 A CB -0.742 17.703 19.000 -0.925 0.000 0.794 81 A HN 0.493 nan 8.150 nan 0.000 0.459 82 R N -1.834 118.252 120.500 -0.689 0.000 2.148 82 R HA -0.074 4.268 4.340 0.002 0.000 0.223 82 R C 1.594 177.079 176.300 -1.359 0.000 1.088 82 R CA 1.401 56.785 56.100 -1.193 0.000 0.985 82 R CB -0.664 28.607 30.300 -1.715 0.000 0.880 82 R HN 0.568 nan 8.270 nan 0.000 0.451 83 Y N 1.617 121.540 120.300 -0.627 0.000 2.242 83 Y HA -0.018 4.533 4.550 0.001 0.000 0.291 83 Y C 2.816 178.634 175.900 -0.138 0.000 1.137 83 Y CA 0.950 58.871 58.100 -0.299 0.000 1.181 83 Y CB -0.414 37.989 38.460 -0.095 0.000 0.989 83 Y HN 0.138 nan 8.280 nan 0.000 0.527 84 A N 0.085 122.955 122.820 0.082 0.000 1.902 84 A HA -0.238 4.083 4.320 0.002 0.000 0.217 84 A C 1.999 179.669 177.584 0.143 0.000 1.181 84 A CA 1.958 54.080 52.037 0.142 0.000 0.623 84 A CB -0.806 18.372 19.000 0.296 0.000 0.818 84 A HN 0.454 nan 8.150 nan 0.000 0.443 85 D N -0.883 119.518 120.400 0.002 0.000 2.088 85 D HA -0.203 4.438 4.640 0.002 0.000 0.191 85 D C 1.749 178.155 176.300 0.178 0.000 0.992 85 D CA 1.523 55.562 54.000 0.065 0.000 0.831 85 D CB -0.401 40.315 40.800 -0.139 0.000 0.973 85 D HN 0.530 nan 8.370 nan 0.000 0.447 86 W N 0.634 121.881 121.300 -0.088 0.000 2.364 86 W HA -0.060 4.601 4.660 0.002 0.000 0.281 86 W C 2.337 178.760 176.519 -0.161 0.000 1.219 86 W CA 0.083 57.324 57.345 -0.173 0.000 1.220 86 W CB -1.478 27.815 29.460 -0.279 0.000 1.127 86 W HN 0.148 nan 8.180 nan 0.000 0.556 87 L N -0.680 120.551 121.223 0.014 0.000 2.083 87 L HA -0.178 4.163 4.340 0.002 0.000 0.209 87 L C 2.003 178.686 176.870 -0.311 0.000 1.083 87 L CA 2.025 56.726 54.840 -0.232 0.000 0.752 87 L CB -0.740 41.041 42.059 -0.463 0.000 0.899 87 L HN -0.191 nan 8.230 nan 0.000 0.433 88 F N -1.539 118.466 119.950 0.092 0.000 2.383 88 F HA 0.051 4.579 4.527 0.003 0.000 0.287 88 F C 2.553 178.399 175.800 0.076 0.000 1.069 88 F CA 1.014 59.061 58.000 0.078 0.000 1.402 88 F CB -1.341 37.705 39.000 0.077 0.000 1.116 88 F HN 0.098 nan 8.300 nan 0.000 0.549 89 T N -2.526 112.186 114.554 0.262 0.000 2.857 89 T HA -0.132 4.219 4.350 0.002 0.000 0.266 89 T C 1.985 176.734 174.700 0.082 0.000 1.048 89 T CA 1.620 63.825 62.100 0.175 0.000 1.139 89 T CB -1.160 67.820 68.868 0.186 0.000 0.874 89 T HN 0.332 nan 8.240 nan 0.000 0.455 90 T N 0.545 115.102 114.554 0.006 0.000 2.777 90 T HA 0.038 4.389 4.350 0.002 0.000 0.266 90 T C -0.350 174.429 174.700 0.131 0.000 1.040 90 T CA 0.776 62.847 62.100 -0.048 0.000 1.141 90 T CB -1.616 67.042 68.868 -0.351 0.000 0.868 90 T HN 0.348 nan 8.240 nan 0.000 0.444 91 P HA 0.078 nan 4.420 nan 0.000 0.220 91 P C 1.640 179.005 177.300 0.109 0.000 1.148 91 P CA 0.701 63.871 63.100 0.116 0.000 0.803 91 P CB -0.272 31.485 31.700 0.095 0.000 0.782 92 L N -1.376 119.914 121.223 0.111 0.000 2.156 92 L HA -0.087 4.254 4.340 0.002 0.000 0.208 92 L C 2.670 179.585 176.870 0.076 0.000 1.095 92 L CA 0.929 55.827 54.840 0.096 0.000 0.770 92 L CB -0.808 41.317 42.059 0.110 0.000 0.914 92 L HN -0.098 nan 8.230 nan 0.000 0.439 93 L N -0.699 120.554 121.223 0.051 0.000 2.056 93 L HA -0.209 4.133 4.340 0.002 0.000 0.207 93 L C 2.435 179.306 176.870 0.001 0.000 1.078 93 L CA 1.081 55.885 54.840 -0.061 0.000 0.749 93 L CB -0.330 41.652 42.059 -0.129 0.000 0.901 93 L HN 0.245 nan 8.230 nan 0.000 0.433 94 L N -0.762 120.496 121.223 0.057 0.000 2.083 94 L HA -0.251 4.090 4.340 0.002 0.000 0.209 94 L C 2.511 179.414 176.870 0.055 0.000 1.083 94 L CA 1.099 55.953 54.840 0.023 0.000 0.752 94 L CB -0.394 41.693 42.059 0.045 0.000 0.899 94 L HN 0.304 nan 8.230 nan 0.000 0.433 95 L N -0.470 120.793 121.223 0.067 0.000 2.046 95 L HA -0.246 4.095 4.340 0.002 0.000 0.208 95 L C 2.294 179.217 176.870 0.087 0.000 1.077 95 L CA 1.254 56.127 54.840 0.056 0.000 0.747 95 L CB -0.412 41.671 42.059 0.041 0.000 0.896 95 L HN 0.334 nan 8.230 nan 0.000 0.432 96 D N 0.001 120.495 120.400 0.156 0.000 2.103 96 D HA -0.222 4.419 4.640 0.002 0.000 0.190 96 D C 2.323 178.820 176.300 0.328 0.000 0.997 96 D CA 1.354 55.534 54.000 0.300 0.000 0.833 96 D CB -0.261 40.774 40.800 0.391 0.000 0.961 96 D HN 0.249 nan 8.370 nan 0.000 0.447 97 L N 0.709 122.094 121.223 0.271 0.000 1.990 97 L HA -0.243 4.098 4.340 0.002 0.000 0.213 97 L C 2.673 179.640 176.870 0.162 0.000 1.072 97 L CA 1.465 56.464 54.840 0.264 0.000 0.755 97 L CB -0.655 41.539 42.059 0.226 0.000 0.889 97 L HN -0.011 nan 8.230 nan 0.000 0.432 98 A N 0.035 122.909 122.820 0.089 0.000 1.873 98 A HA -0.242 4.079 4.320 0.002 0.000 0.218 98 A C 2.257 179.846 177.584 0.008 0.000 1.193 98 A CA 1.713 53.758 52.037 0.014 0.000 0.629 98 A CB -0.862 18.141 19.000 0.005 0.000 0.826 98 A HN 0.319 nan 8.150 nan 0.000 0.447 99 L N -0.763 120.484 121.223 0.040 0.000 1.963 99 L HA -0.213 4.128 4.340 0.002 0.000 0.220 99 L C 2.445 179.410 176.870 0.158 0.000 1.076 99 L CA 2.462 57.307 54.840 0.010 0.000 0.772 99 L CB -1.356 40.612 42.059 -0.153 0.000 0.892 99 L HN 0.401 nan 8.230 nan 0.000 0.435 100 L N -0.342 121.081 121.223 0.335 0.000 2.103 100 L HA -0.195 4.147 4.340 0.002 0.000 0.215 100 L C 2.093 178.967 176.870 0.007 0.000 1.080 100 L CA 2.199 57.172 54.840 0.221 0.000 0.764 100 L CB -0.572 41.568 42.059 0.136 0.000 0.890 100 L HN 0.403 nan 8.230 nan 0.000 0.435 101 V N -4.066 115.784 119.914 -0.107 0.000 3.176 101 V HA 0.296 4.417 4.120 0.002 0.000 0.332 101 V C 0.695 176.702 176.094 -0.145 0.000 1.414 101 V CA 0.208 62.373 62.300 -0.225 0.000 1.133 101 V CB -0.272 31.242 31.823 -0.515 0.000 1.088 101 V HN 0.538 nan 8.190 nan 0.000 0.473 102 D N 0.828 121.184 120.400 -0.074 0.000 2.800 102 D HA -0.199 4.442 4.640 0.002 0.000 0.232 102 D C 0.485 176.742 176.300 -0.071 0.000 1.137 102 D CA 0.847 54.811 54.000 -0.060 0.000 0.718 102 D CB -0.900 39.868 40.800 -0.053 0.000 1.084 102 D HN 1.238 nan 8.370 nan 0.000 0.432 103 A N 1.238 124.010 122.820 -0.079 0.000 2.561 103 A HA 0.225 4.546 4.320 0.002 0.000 0.234 103 A C 0.624 178.179 177.584 -0.047 0.000 1.055 103 A CA 0.736 52.729 52.037 -0.073 0.000 0.756 103 A CB 0.352 19.313 19.000 -0.066 0.000 0.986 103 A HN 0.458 nan 8.150 nan 0.000 0.505 104 D N 1.702 122.078 120.400 -0.039 0.000 2.369 104 D HA 0.189 4.830 4.640 0.002 0.000 0.241 104 D C 0.743 177.035 176.300 -0.014 0.000 1.271 104 D CA -0.094 53.892 54.000 -0.023 0.000 0.942 104 D CB 0.206 40.997 40.800 -0.016 0.000 1.129 104 D HN 0.594 nan 8.370 nan 0.000 0.476 105 Q N -0.486 119.310 119.800 -0.006 0.000 2.230 105 Q HA 0.050 4.391 4.340 0.002 0.000 0.202 105 Q C 2.142 178.149 176.000 0.012 0.000 0.963 105 Q CA 1.242 57.045 55.803 0.001 0.000 0.866 105 Q CB -0.157 28.582 28.738 0.002 0.000 0.931 105 Q HN 0.713 nan 8.270 nan 0.000 0.452 106 G N 0.198 109.006 108.800 0.014 0.000 2.480 106 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 106 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 106 G C 1.393 176.315 174.900 0.038 0.000 1.200 106 G CA 1.405 46.521 45.100 0.027 0.000 0.782 106 G HN 0.276 nan 8.290 nan 0.000 0.554 107 T N 1.342 115.911 114.554 0.025 0.000 2.746 107 T HA -0.063 4.288 4.350 0.002 0.000 0.267 107 T C 2.414 177.128 174.700 0.023 0.000 1.039 107 T CA 1.095 63.209 62.100 0.022 0.000 1.142 107 T CB -0.166 68.694 68.868 -0.013 0.000 0.866 107 T HN 0.233 nan 8.240 nan 0.000 0.444 108 I N 0.540 121.118 120.570 0.013 0.000 2.179 108 I HA -0.148 4.023 4.170 0.002 0.000 0.242 108 I C 2.263 178.404 176.117 0.040 0.000 1.088 108 I CA 1.140 62.451 61.300 0.019 0.000 1.357 108 I CB -0.393 37.613 38.000 0.010 0.000 1.051 108 I HN 0.171 nan 8.210 nan 0.000 0.409 109 L N 0.354 121.603 121.223 0.043 0.000 1.989 109 L HA -0.266 4.075 4.340 0.002 0.000 0.211 109 L C 2.830 179.747 176.870 0.079 0.000 1.071 109 L CA 1.699 56.570 54.840 0.052 0.000 0.749 109 L CB -0.736 41.349 42.059 0.043 0.000 0.890 109 L HN 0.268 nan 8.230 nan 0.000 0.431 110 A N -0.205 122.676 122.820 0.102 0.000 1.873 110 A HA -0.242 4.079 4.320 0.002 0.000 0.218 110 A C 2.265 179.983 177.584 0.225 0.000 1.193 110 A CA 1.919 54.063 52.037 0.179 0.000 0.629 110 A CB -0.911 18.229 19.000 0.234 0.000 0.826 110 A HN 0.369 nan 8.150 nan 0.000 0.447 111 L N -0.853 120.458 121.223 0.147 0.000 2.017 111 L HA -0.167 4.174 4.340 0.002 0.000 0.208 111 L C 2.582 179.526 176.870 0.124 0.000 1.073 111 L CA 1.280 56.190 54.840 0.116 0.000 0.745 111 L CB -0.391 41.688 42.059 0.033 0.000 0.894 111 L HN 0.269 nan 8.230 nan 0.000 0.432 112 V N -0.278 119.693 119.914 0.095 0.000 2.427 112 V HA -0.184 3.937 4.120 0.002 0.000 0.248 112 V C 2.519 178.661 176.094 0.080 0.000 1.051 112 V CA 1.861 64.211 62.300 0.083 0.000 1.048 112 V CB -1.011 30.852 31.823 0.066 0.000 0.666 112 V HN 0.585 nan 8.190 nan 0.000 0.456 113 G N -0.262 108.588 108.800 0.083 0.000 2.433 113 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 113 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 113 G C 1.774 176.718 174.900 0.073 0.000 1.186 113 G CA 0.993 46.131 45.100 0.064 0.000 0.779 113 G HN 0.597 nan 8.290 nan 0.000 0.543 114 A N 0.448 123.346 122.820 0.130 0.000 1.972 114 A HA -0.081 4.241 4.320 0.002 0.000 0.219 114 A C 2.093 179.751 177.584 0.123 0.000 1.169 114 A CA 2.057 54.182 52.037 0.146 0.000 0.635 114 A CB -0.465 18.749 19.000 0.356 0.000 0.810 114 A HN 0.381 nan 8.150 nan 0.000 0.446 115 D N -0.266 120.209 120.400 0.125 0.000 2.084 115 D HA -0.107 4.534 4.640 0.002 0.000 0.194 115 D C 2.147 178.473 176.300 0.044 0.000 0.990 115 D CA 1.594 55.655 54.000 0.101 0.000 0.826 115 D CB -0.410 40.463 40.800 0.122 0.000 0.971 115 D HN 0.342 nan 8.370 nan 0.000 0.453 116 G N 1.106 109.925 108.800 0.032 0.000 2.469 116 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 116 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 116 G C 1.967 176.866 174.900 -0.002 0.000 1.150 116 G CA 0.787 45.887 45.100 0.000 0.000 0.763 116 G HN 0.348 nan 8.290 nan 0.000 0.561 117 I N 0.184 120.762 120.570 0.013 0.000 2.252 117 I HA -0.158 4.013 4.170 0.002 0.000 0.245 117 I C 2.784 178.905 176.117 0.007 0.000 1.102 117 I CA 1.265 62.570 61.300 0.008 0.000 1.385 117 I CB -0.198 37.808 38.000 0.010 0.000 1.064 117 I HN 0.225 nan 8.210 nan 0.000 0.414 118 M N 0.587 120.195 119.600 0.013 0.000 2.073 118 M HA -0.269 4.212 4.480 0.002 0.000 0.258 118 M C 2.163 178.455 176.300 -0.013 0.000 1.070 118 M CA 2.114 57.408 55.300 -0.010 0.000 1.103 118 M CB 0.004 32.603 32.600 -0.002 0.000 1.321 118 M HN 0.110 nan 8.290 nan 0.000 0.405 119 I N 0.007 120.582 120.570 0.009 0.000 2.333 119 I HA -0.062 4.109 4.170 0.002 0.000 0.246 119 I C 2.718 178.865 176.117 0.049 0.000 1.106 119 I CA 1.435 62.783 61.300 0.080 0.000 1.411 119 I CB -2.402 35.654 38.000 0.093 0.000 1.082 119 I HN 0.409 nan 8.210 nan 0.000 0.420 120 G N 1.223 110.013 108.800 -0.017 0.000 2.469 120 G HA2 -0.310 3.651 3.960 0.002 0.000 0.219 120 G HA3 -0.310 3.651 3.960 0.002 0.000 0.219 120 G C 1.694 176.513 174.900 -0.134 0.000 1.150 120 G CA 1.944 46.998 45.100 -0.077 0.000 0.763 120 G HN 0.483 nan 8.290 nan 0.000 0.561 121 T N -1.278 113.227 114.554 -0.081 0.000 2.904 121 T HA 0.113 4.464 4.350 0.002 0.000 0.267 121 T C 2.450 177.077 174.700 -0.122 0.000 1.059 121 T CA 1.452 63.502 62.100 -0.083 0.000 1.137 121 T CB -0.512 68.430 68.868 0.123 0.000 0.879 121 T HN 0.253 nan 8.240 nan 0.000 0.467 122 G N 1.679 110.426 108.800 -0.088 0.000 2.418 122 G HA2 -0.096 3.866 3.960 0.002 0.000 0.217 122 G HA3 -0.096 3.866 3.960 0.002 0.000 0.217 122 G C 1.440 176.213 174.900 -0.211 0.000 1.158 122 G CA 0.961 45.992 45.100 -0.115 0.000 0.771 122 G HN 0.476 nan 8.290 nan 0.000 0.545 123 L N 0.863 121.893 121.223 -0.323 0.000 1.994 123 L HA -0.022 4.319 4.340 0.002 0.000 0.208 123 L C 2.904 179.501 176.870 -0.455 0.000 1.071 123 L CA 1.563 56.010 54.840 -0.654 0.000 0.745 123 L CB -0.710 41.094 42.059 -0.425 0.000 0.892 123 L HN 0.074 nan 8.230 nan 0.000 0.431 124 V N 0.473 120.119 119.914 -0.446 0.000 2.287 124 V HA -0.277 3.844 4.120 0.002 0.000 0.248 124 V C 2.658 178.437 176.094 -0.525 0.000 1.053 124 V CA 1.958 63.895 62.300 -0.603 0.000 1.027 124 V CB -1.723 29.473 31.823 -1.045 0.000 0.646 124 V HN 0.674 nan 8.190 nan 0.000 0.447 125 G N -0.508 108.080 108.800 -0.352 0.000 2.469 125 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 125 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 125 G C 1.766 176.767 174.900 0.167 0.000 1.150 125 G CA 1.155 46.282 45.100 0.044 0.000 0.763 125 G HN 0.643 nan 8.290 nan 0.000 0.561 126 A N 0.331 123.242 122.820 0.152 0.000 1.940 126 A HA 0.122 4.443 4.320 0.002 0.000 0.219 126 A C 2.239 179.825 177.584 0.004 0.000 1.176 126 A CA 1.239 53.381 52.037 0.175 0.000 0.631 126 A CB -0.264 18.698 19.000 -0.064 0.000 0.814 126 A HN 0.378 nan 8.150 nan 0.000 0.446 127 L N -0.428 120.742 121.223 -0.089 0.000 2.607 127 L HA 0.089 4.431 4.340 0.002 0.000 0.228 127 L C 0.287 177.142 176.870 -0.025 0.000 1.123 127 L CA -0.269 54.536 54.840 -0.058 0.000 0.890 127 L CB -0.281 41.698 42.059 -0.134 0.000 1.103 127 L HN 0.111 nan 8.230 nan 0.000 0.468 128 T N 0.480 115.010 114.554 -0.041 0.000 2.918 128 T HA 0.098 4.449 4.350 0.002 0.000 0.302 128 T C 1.177 175.933 174.700 0.093 0.000 1.045 128 T CA 0.013 62.136 62.100 0.038 0.000 1.114 128 T CB 1.241 70.183 68.868 0.124 0.000 0.965 128 T HN 0.163 nan 8.240 nan 0.000 0.540 129 K N 1.160 121.658 120.400 0.163 0.000 2.358 129 K HA 0.195 4.516 4.320 0.002 0.000 0.197 129 K C -0.171 176.555 176.600 0.210 0.000 1.025 129 K CA 0.099 56.520 56.287 0.223 0.000 1.104 129 K CB 0.773 33.372 32.500 0.165 0.000 0.855 129 K HN 0.281 nan 8.250 nan 0.000 0.531 130 V N 2.630 122.638 119.914 0.157 0.000 2.318 130 V HA 0.015 4.136 4.120 0.002 0.000 0.271 130 V C 0.853 176.985 176.094 0.063 0.000 1.030 130 V CA -0.531 61.784 62.300 0.025 0.000 0.844 130 V CB 0.388 32.023 31.823 -0.312 0.000 1.015 130 V HN 0.207 nan 8.190 nan 0.000 0.460 131 Y N 5.191 125.505 120.300 0.023 0.000 2.029 131 Y HA -0.398 4.153 4.550 0.002 0.000 0.269 131 Y C 2.747 178.733 175.900 0.145 0.000 1.201 131 Y CA 2.714 60.850 58.100 0.060 0.000 1.115 131 Y CB -0.340 38.227 38.460 0.178 0.000 0.945 131 Y HN 0.720 nan 8.280 nan 0.000 0.497 132 S N -0.818 114.954 115.700 0.120 0.000 2.370 132 S HA -0.262 4.209 4.470 0.002 0.000 0.226 132 S C 1.935 176.682 174.600 0.245 0.000 1.033 132 S CA 1.551 59.834 58.200 0.138 0.000 1.011 132 S CB -1.254 61.983 63.200 0.062 0.000 0.852 132 S HN 0.518 nan 8.310 nan 0.000 0.457 133 Y N 2.390 122.764 120.300 0.124 0.000 2.274 133 Y HA 0.092 4.643 4.550 0.002 0.000 0.290 133 Y C 2.652 178.646 175.900 0.157 0.000 1.145 133 Y CA 0.422 58.580 58.100 0.098 0.000 1.203 133 Y CB -0.911 37.648 38.460 0.165 0.000 0.984 133 Y HN 0.303 nan 8.280 nan 0.000 0.533 134 R N -0.805 119.836 120.500 0.235 0.000 2.096 134 R HA -0.208 4.133 4.340 0.002 0.000 0.240 134 R C 2.058 178.411 176.300 0.089 0.000 1.139 134 R CA 2.084 58.242 56.100 0.096 0.000 0.952 134 R CB -0.801 29.275 30.300 -0.373 0.000 0.854 134 R HN 0.258 nan 8.270 nan 0.000 0.436 135 F N 0.015 120.070 119.950 0.174 0.000 2.234 135 F HA -0.141 4.388 4.527 0.002 0.000 0.299 135 F C 2.373 178.328 175.800 0.257 0.000 1.087 135 F CA 0.705 58.831 58.000 0.210 0.000 1.340 135 F CB -0.569 38.429 39.000 -0.002 0.000 1.031 135 F HN -0.203 nan 8.300 nan 0.000 0.500 136 V N -0.904 119.161 119.914 0.252 0.000 2.287 136 V HA -0.332 3.789 4.120 0.002 0.000 0.248 136 V C 2.028 178.085 176.094 -0.061 0.000 1.053 136 V CA 1.935 64.238 62.300 0.005 0.000 1.027 136 V CB -0.891 30.788 31.823 -0.239 0.000 0.646 136 V HN 0.438 nan 8.190 nan 0.000 0.447 137 W N -1.413 119.942 121.300 0.093 0.000 2.402 137 W HA -0.142 4.520 4.660 0.003 0.000 0.286 137 W C 2.426 178.926 176.519 -0.032 0.000 1.221 137 W CA 0.826 58.172 57.345 0.003 0.000 1.257 137 W CB -0.522 28.924 29.460 -0.024 0.000 1.120 137 W HN 0.374 nan 8.180 nan 0.000 0.551 138 W N 1.367 122.672 121.300 0.008 0.000 2.335 138 W HA -0.248 4.413 4.660 0.001 0.000 0.311 138 W C 2.374 178.872 176.519 -0.035 0.000 1.213 138 W CA 3.078 60.328 57.345 -0.159 0.000 1.274 138 W CB -0.698 28.714 29.460 -0.079 0.000 1.148 138 W HN -0.141 nan 8.180 nan 0.000 0.498 139 A N 0.371 123.288 122.820 0.160 0.000 1.877 139 A HA -0.186 4.135 4.320 0.002 0.000 0.216 139 A C 1.972 179.454 177.584 -0.170 0.000 1.186 139 A CA 2.083 54.069 52.037 -0.085 0.000 0.620 139 A CB -1.078 18.009 19.000 0.145 0.000 0.822 139 A HN 0.384 nan 8.150 nan 0.000 0.443 140 I N -0.542 119.981 120.570 -0.079 0.000 2.163 140 I HA -0.248 3.923 4.170 0.002 0.000 0.243 140 I C 2.842 178.910 176.117 -0.082 0.000 1.085 140 I CA 1.677 62.938 61.300 -0.066 0.000 1.347 140 I CB -0.202 37.789 38.000 -0.015 0.000 1.044 140 I HN 0.383 nan 8.210 nan 0.000 0.408 141 S N -0.395 115.244 115.700 -0.102 0.000 2.382 141 S HA -0.209 4.262 4.470 0.002 0.000 0.228 141 S C 2.109 176.577 174.600 -0.219 0.000 1.027 141 S CA 2.231 60.345 58.200 -0.143 0.000 0.991 141 S CB -0.360 62.728 63.200 -0.187 0.000 0.823 141 S HN 0.459 nan 8.310 nan 0.000 0.469 142 T N 1.879 116.199 114.554 -0.390 0.000 2.777 142 T HA 0.056 4.407 4.350 0.002 0.000 0.266 142 T C 2.085 176.672 174.700 -0.188 0.000 1.040 142 T CA 1.230 63.086 62.100 -0.407 0.000 1.141 142 T CB -0.706 67.711 68.868 -0.751 0.000 0.868 142 T HN 0.537 nan 8.240 nan 0.000 0.444 143 A N 1.524 124.253 122.820 -0.153 0.000 1.917 143 A HA 0.006 4.327 4.320 0.002 0.000 0.219 143 A C 2.614 180.205 177.584 0.012 0.000 1.182 143 A CA 2.070 54.070 52.037 -0.061 0.000 0.633 143 A CB -1.115 17.847 19.000 -0.064 0.000 0.819 143 A HN 0.523 nan 8.150 nan 0.000 0.448 144 A N -0.952 121.870 122.820 0.005 0.000 1.898 144 A HA -0.100 4.221 4.320 0.002 0.000 0.216 144 A C 2.271 179.942 177.584 0.144 0.000 1.181 144 A CA 1.801 53.886 52.037 0.080 0.000 0.620 144 A CB -0.529 18.494 19.000 0.039 0.000 0.819 144 A HN 0.603 nan 8.150 nan 0.000 0.442 145 M N -0.380 119.261 119.600 0.069 0.000 2.080 145 M HA -0.139 4.342 4.480 0.002 0.000 0.260 145 M C 1.894 178.273 176.300 0.132 0.000 1.068 145 M CA 1.733 57.096 55.300 0.105 0.000 1.109 145 M CB -0.305 32.325 32.600 0.050 0.000 1.342 145 M HN 0.427 nan 8.290 nan 0.000 0.405 146 L N -0.982 120.306 121.223 0.108 0.000 2.191 146 L HA -0.227 4.114 4.340 0.002 0.000 0.212 146 L C 2.470 179.467 176.870 0.211 0.000 1.103 146 L CA 1.176 56.096 54.840 0.133 0.000 0.769 146 L CB -0.883 41.225 42.059 0.082 0.000 0.908 146 L HN 0.425 nan 8.230 nan 0.000 0.438 147 Y N 0.487 120.849 120.300 0.104 0.000 2.263 147 Y HA -0.146 4.405 4.550 0.002 0.000 0.292 147 Y C 2.294 178.323 175.900 0.215 0.000 1.130 147 Y CA 1.157 59.356 58.100 0.165 0.000 1.179 147 Y CB -0.053 38.465 38.460 0.096 0.000 0.998 147 Y HN -0.020 nan 8.280 nan 0.000 0.532 148 I N -0.117 120.489 120.570 0.059 0.000 2.163 148 I HA -0.327 3.844 4.170 0.002 0.000 0.240 148 I C 2.314 178.362 176.117 -0.114 0.000 1.081 148 I CA 1.283 62.535 61.300 -0.080 0.000 1.353 148 I CB -0.416 37.615 38.000 0.052 0.000 1.054 148 I HN 0.247 nan 8.210 nan 0.000 0.407 149 L N -0.372 120.850 121.223 -0.002 0.000 2.081 149 L HA -0.283 4.058 4.340 0.002 0.000 0.212 149 L C 2.714 179.696 176.870 0.186 0.000 1.080 149 L CA 1.687 56.549 54.840 0.037 0.000 0.754 149 L CB -0.933 41.218 42.059 0.154 0.000 0.893 149 L HN 0.355 nan 8.230 nan 0.000 0.433 150 Y N 0.480 120.843 120.300 0.106 0.000 2.200 150 Y HA -0.191 4.360 4.550 0.002 0.000 0.290 150 Y C 2.377 178.369 175.900 0.153 0.000 1.137 150 Y CA 1.480 59.718 58.100 0.231 0.000 1.163 150 Y CB -0.450 38.085 38.460 0.126 0.000 0.988 150 Y HN -0.173 nan 8.280 nan 0.000 0.518 151 V N 1.033 120.739 119.914 -0.347 0.000 2.343 151 V HA -0.336 3.785 4.120 0.002 0.000 0.247 151 V C 2.586 178.492 176.094 -0.313 0.000 1.051 151 V CA 1.998 64.028 62.300 -0.451 0.000 1.036 151 V CB -0.838 30.740 31.823 -0.409 0.000 0.654 151 V HN 0.502 nan 8.190 nan 0.000 0.451 152 L N -1.532 119.518 121.223 -0.287 0.000 2.189 152 L HA -0.203 4.138 4.340 0.002 0.000 0.214 152 L C 2.287 178.903 176.870 -0.423 0.000 1.097 152 L CA 1.797 56.432 54.840 -0.341 0.000 0.764 152 L CB -0.488 41.262 42.059 -0.515 0.000 0.900 152 L HN 0.330 nan 8.230 nan 0.000 0.436 153 F N -2.135 117.634 119.950 -0.301 0.000 2.505 153 F HA 0.046 4.574 4.527 0.002 0.000 0.289 153 F C 1.648 176.956 175.800 -0.820 0.000 1.101 153 F CA 0.641 58.300 58.000 -0.570 0.000 1.446 153 F CB 0.015 38.563 39.000 -0.752 0.000 1.123 153 F HN -0.132 nan 8.300 nan 0.000 0.564 154 F N -0.581 119.247 119.950 -0.203 0.000 2.728 154 F HA 0.532 5.061 4.527 0.002 0.000 0.314 154 F C 1.021 176.672 175.800 -0.248 0.000 1.094 154 F CA 0.242 58.103 58.000 -0.232 0.000 1.217 154 F CB 0.270 39.077 39.000 -0.321 0.000 1.056 154 F HN -0.023 nan 8.300 nan 0.000 0.577 167 V N 1.902 121.801 119.914 -0.026 0.000 2.346 167 V HA -0.012 4.109 4.120 0.002 0.000 0.244 167 V C 2.377 178.472 176.094 0.001 0.000 1.037 167 V CA 2.134 64.414 62.300 -0.033 0.000 1.029 167 V CB -0.351 31.449 31.823 -0.039 0.000 0.663 167 V HN 0.508 nan 8.190 nan 0.000 0.454 168 A N -0.842 121.979 122.820 0.000 0.000 2.125 168 A HA -0.183 4.138 4.320 0.002 0.000 0.219 168 A C 2.476 180.103 177.584 0.072 0.000 1.156 168 A CA 1.949 54.011 52.037 0.042 0.000 0.671 168 A CB -0.453 18.551 19.000 0.005 0.000 0.794 168 A HN 0.497 nan 8.150 nan 0.000 0.459 169 S N -1.209 114.504 115.700 0.022 0.000 2.356 169 S HA -0.091 4.380 4.470 0.002 0.000 0.219 169 S C 2.076 176.658 174.600 -0.030 0.000 1.036 169 S CA 1.819 60.016 58.200 -0.004 0.000 0.965 169 S CB -0.547 62.642 63.200 -0.020 0.000 0.864 169 S HN 0.536 nan 8.310 nan 0.000 0.471 170 T N 2.017 116.545 114.554 -0.042 0.000 2.652 170 T HA -0.081 4.270 4.350 0.002 0.000 0.267 170 T C 1.387 176.026 174.700 -0.101 0.000 1.039 170 T CA 1.659 63.701 62.100 -0.097 0.000 1.153 170 T CB -0.712 68.077 68.868 -0.133 0.000 0.863 170 T HN 0.507 nan 8.240 nan 0.000 0.428 171 F N 2.322 122.174 119.950 -0.165 0.000 2.087 171 F HA -0.182 4.346 4.527 0.002 0.000 0.299 171 F C 2.181 177.884 175.800 -0.161 0.000 1.100 171 F CA 1.480 59.382 58.000 -0.162 0.000 1.226 171 F CB -0.245 38.674 39.000 -0.135 0.000 0.983 171 F HN -0.027 nan 8.300 nan 0.000 0.479 172 K N 0.057 120.321 120.400 -0.226 0.000 2.097 172 K HA -0.128 4.193 4.320 0.002 0.000 0.206 172 K C 2.044 178.453 176.600 -0.317 0.000 1.049 172 K CA 1.585 57.681 56.287 -0.319 0.000 0.933 172 K CB -0.558 31.884 32.500 -0.097 0.000 0.717 172 K HN 0.265 nan 8.250 nan 0.000 0.442 173 V N 2.135 121.908 119.914 -0.235 0.000 2.223 173 V HA -0.272 3.849 4.120 0.002 0.000 0.244 173 V C 2.416 178.353 176.094 -0.261 0.000 1.045 173 V CA 1.714 63.892 62.300 -0.204 0.000 1.000 173 V CB -0.625 31.096 31.823 -0.170 0.000 0.635 173 V HN 0.240 nan 8.190 nan 0.000 0.445 174 L N -0.230 120.788 121.223 -0.341 0.000 2.042 174 L HA -0.222 4.119 4.340 0.002 0.000 0.210 174 L C 2.791 179.479 176.870 -0.303 0.000 1.076 174 L CA 2.123 56.746 54.840 -0.361 0.000 0.749 174 L CB -0.735 41.009 42.059 -0.525 0.000 0.893 174 L HN 0.310 nan 8.230 nan 0.000 0.432 175 R N 0.465 120.626 120.500 -0.564 0.000 2.083 175 R HA -0.191 4.150 4.340 0.002 0.000 0.237 175 R C 2.142 178.189 176.300 -0.422 0.000 1.137 175 R CA 1.919 57.617 56.100 -0.671 0.000 0.951 175 R CB -0.179 29.446 30.300 -1.125 0.000 0.851 175 R HN 0.409 nan 8.270 nan 0.000 0.434 176 N N 0.279 118.803 118.700 -0.293 0.000 2.084 176 N HA -0.144 4.597 4.740 0.002 0.000 0.190 176 N C 1.876 177.341 175.510 -0.075 0.000 1.030 176 N CA 1.467 54.443 53.050 -0.123 0.000 0.849 176 N CB -0.494 37.947 38.487 -0.077 0.000 1.012 176 N HN 0.064 nan 8.380 nan 0.000 0.423 177 V N 1.324 121.194 119.914 -0.073 0.000 2.287 177 V HA -0.250 3.871 4.120 0.002 0.000 0.248 177 V C 2.241 178.368 176.094 0.056 0.000 1.053 177 V CA 1.965 64.276 62.300 0.020 0.000 1.027 177 V CB -1.029 30.825 31.823 0.053 0.000 0.646 177 V HN 0.374 nan 8.190 nan 0.000 0.447 178 T N -0.284 114.241 114.554 -0.049 0.000 2.684 178 T HA -0.188 4.163 4.350 0.002 0.000 0.267 178 T C 1.942 176.517 174.700 -0.208 0.000 1.036 178 T CA 1.726 63.669 62.100 -0.261 0.000 1.148 178 T CB -0.322 68.173 68.868 -0.622 0.000 0.863 178 T HN 0.256 nan 8.240 nan 0.000 0.436 179 V N 1.144 120.959 119.914 -0.165 0.000 2.255 179 V HA -0.169 3.952 4.120 0.002 0.000 0.247 179 V C 2.671 178.824 176.094 0.099 0.000 1.051 179 V CA 1.527 63.819 62.300 -0.013 0.000 1.018 179 V CB -0.618 31.253 31.823 0.082 0.000 0.641 179 V HN 0.318 nan 8.190 nan 0.000 0.445 180 V N -0.520 119.448 119.914 0.091 0.000 2.427 180 V HA -0.224 3.897 4.120 0.002 0.000 0.248 180 V C 2.175 178.372 176.094 0.172 0.000 1.051 180 V CA 1.891 64.260 62.300 0.114 0.000 1.048 180 V CB -0.429 31.443 31.823 0.082 0.000 0.666 180 V HN 0.434 nan 8.190 nan 0.000 0.456 181 L N -2.123 119.241 121.223 0.235 0.000 2.127 181 L HA -0.069 4.272 4.340 0.002 0.000 0.203 181 L C 2.421 179.598 176.870 0.512 0.000 1.080 181 L CA 1.243 56.287 54.840 0.340 0.000 0.768 181 L CB -0.493 41.793 42.059 0.379 0.000 0.924 181 L HN 0.384 nan 8.230 nan 0.000 0.444 182 W N 0.209 121.580 121.300 0.119 0.000 2.402 182 W HA -0.069 4.592 4.660 0.002 0.000 0.286 182 W C 2.739 179.339 176.519 0.135 0.000 1.221 182 W CA 0.565 57.943 57.345 0.056 0.000 1.257 182 W CB -0.988 28.413 29.460 -0.098 0.000 1.120 182 W HN 0.011 nan 8.180 nan 0.000 0.551 183 S N -0.053 115.850 115.700 0.338 0.000 2.474 183 S HA -0.020 4.451 4.470 0.002 0.000 0.235 183 S C 1.994 176.730 174.600 0.226 0.000 0.997 183 S CA 1.027 59.368 58.200 0.236 0.000 0.949 183 S CB -0.401 62.906 63.200 0.179 0.000 0.766 183 S HN 0.229 nan 8.310 nan 0.000 0.517 184 A N 0.191 123.152 122.820 0.235 0.000 1.970 184 A HA 0.056 4.377 4.320 0.002 0.000 0.216 184 A C 1.697 179.361 177.584 0.132 0.000 1.170 184 A CA 0.741 52.857 52.037 0.131 0.000 0.645 184 A CB -0.652 18.363 19.000 0.027 0.000 0.816 184 A HN 0.473 nan 8.150 nan 0.000 0.447 185 Y N 0.814 121.174 120.300 0.101 0.000 2.097 185 Y HA -0.133 4.418 4.550 0.002 0.000 0.282 185 Y C -0.047 176.052 175.900 0.332 0.000 1.152 185 Y CA 2.110 60.334 58.100 0.206 0.000 1.136 185 Y CB -1.493 36.983 38.460 0.026 0.000 0.975 185 Y HN 0.312 nan 8.280 nan 0.000 0.498 186 P HA -0.153 nan 4.420 nan 0.000 0.216 186 P C 1.796 179.523 177.300 0.713 0.000 1.150 186 P CA 1.739 65.165 63.100 0.544 0.000 0.837 186 P CB -0.086 31.765 31.700 0.253 0.000 0.786 187 V N 0.197 120.376 119.914 0.441 0.000 2.307 187 V HA -0.188 3.933 4.120 0.002 0.000 0.245 187 V C 2.821 179.059 176.094 0.240 0.000 1.045 187 V CA 1.730 64.225 62.300 0.325 0.000 1.024 187 V CB -1.252 30.686 31.823 0.190 0.000 0.651 187 V HN -0.063 nan 8.190 nan 0.000 0.449 188 V N -1.275 118.713 119.914 0.123 0.000 2.332 188 V HA -0.306 3.815 4.120 0.002 0.000 0.248 188 V C 2.004 178.205 176.094 0.178 0.000 1.055 188 V CA 2.428 64.696 62.300 -0.053 0.000 1.038 188 V CB -0.763 30.722 31.823 -0.563 0.000 0.651 188 V HN 0.768 nan 8.190 nan 0.000 0.450 189 W N 0.106 121.582 121.300 0.292 0.000 2.358 189 W HA -0.192 4.469 4.660 0.001 0.000 0.303 189 W C 2.237 178.896 176.519 0.235 0.000 1.208 189 W CA 1.623 59.231 57.345 0.438 0.000 1.274 189 W CB -0.181 29.657 29.460 0.630 0.000 1.138 189 W HN 0.202 nan 8.180 nan 0.000 0.515 190 L N 1.745 123.319 121.223 0.584 0.000 1.989 190 L HA -0.212 4.130 4.340 0.002 0.000 0.211 190 L C 2.325 179.270 176.870 0.126 0.000 1.071 190 L CA 2.500 57.463 54.840 0.204 0.000 0.749 190 L CB -1.335 40.710 42.059 -0.023 0.000 0.890 190 L HN 0.313 nan 8.230 nan 0.000 0.431 191 I N -2.855 117.781 120.570 0.110 0.000 3.226 191 I HA 0.228 4.399 4.170 0.002 0.000 0.277 191 I C 1.216 177.365 176.117 0.053 0.000 1.243 191 I CA 0.574 61.914 61.300 0.067 0.000 1.459 191 I CB -1.592 36.434 38.000 0.044 0.000 1.093 191 I HN 0.212 nan 8.210 nan 0.000 0.453 192 G N 1.322 110.149 108.800 0.046 0.000 2.588 192 G HA2 0.154 4.116 3.960 0.002 0.000 0.278 192 G HA3 0.154 4.116 3.960 0.002 0.000 0.278 192 G C 1.026 175.931 174.900 0.008 0.000 1.307 192 G CA 0.385 45.500 45.100 0.025 0.000 1.016 192 G HN 0.382 nan 8.290 nan 0.000 0.503 193 S N -1.196 114.525 115.700 0.034 0.000 2.465 193 S HA -0.116 4.356 4.470 0.002 0.000 0.241 193 S C 1.676 176.274 174.600 -0.002 0.000 1.000 193 S CA 1.940 60.170 58.200 0.051 0.000 0.964 193 S CB -0.209 63.041 63.200 0.084 0.000 0.763 193 S HN 0.573 nan 8.310 nan 0.000 0.512 194 E N 1.269 121.348 120.200 -0.201 0.000 2.216 194 E HA 0.250 4.601 4.350 0.002 0.000 0.192 194 E C 1.684 177.752 176.600 -0.887 0.000 0.988 194 E CA 0.841 56.892 56.400 -0.581 0.000 0.834 194 E CB -0.507 28.521 29.700 -1.120 0.000 0.772 194 E HN 0.630 nan 8.360 nan 0.000 0.479 195 G N -0.027 108.412 108.800 -0.602 0.000 3.374 195 G HA2 0.342 4.303 3.960 0.002 0.000 0.200 195 G HA3 0.342 4.303 3.960 0.002 0.000 0.200 195 G C 1.045 176.028 174.900 0.137 0.000 1.801 195 G CA 0.093 44.947 45.100 -0.411 0.000 0.842 195 G HN 0.214 nan 8.290 nan 0.000 0.688 196 A N -0.814 122.208 122.820 0.336 0.000 2.206 196 A HA 0.419 4.740 4.320 0.002 0.000 0.211 196 A C 1.900 179.648 177.584 0.273 0.000 1.158 196 A CA 1.528 53.816 52.037 0.418 0.000 0.761 196 A CB -0.772 18.360 19.000 0.219 0.000 0.801 196 A HN 2.184 nan 8.150 nan 0.000 0.473 197 G N -0.657 108.249 108.800 0.175 0.000 2.221 197 G HA2 -0.281 3.680 3.960 0.002 0.000 0.265 197 G HA3 -0.281 3.680 3.960 0.002 0.000 0.265 197 G C 0.642 175.591 174.900 0.083 0.000 1.041 197 G CA 0.555 45.727 45.100 0.121 0.000 0.807 197 G HN 0.465 nan 8.290 nan 0.000 0.502 198 I N -1.070 119.543 120.570 0.072 0.000 2.353 198 I HA 0.022 4.193 4.170 0.002 0.000 0.248 198 I C 1.255 177.392 176.117 0.033 0.000 1.119 198 I CA 0.972 62.300 61.300 0.046 0.000 1.417 198 I CB -0.008 38.015 38.000 0.038 0.000 1.078 198 I HN 0.135 nan 8.210 nan 0.000 0.421 199 V N 2.680 122.612 119.914 0.031 0.000 2.459 199 V HA 0.321 4.442 4.120 0.002 0.000 0.295 199 V C -2.118 173.996 176.094 0.033 0.000 1.029 199 V CA -1.718 60.594 62.300 0.020 0.000 0.874 199 V CB 1.529 33.351 31.823 -0.002 0.000 0.985 199 V HN -0.002 nan 8.190 nan 0.000 0.438 200 P HA 0.087 nan 4.420 nan 0.000 0.272 200 P C 0.823 178.168 177.300 0.075 0.000 1.230 200 P CA -0.347 62.787 63.100 0.056 0.000 0.788 200 P CB 1.028 32.763 31.700 0.059 0.000 0.949 201 L N 2.840 124.123 121.223 0.099 0.000 2.021 201 L HA -0.277 4.064 4.340 0.002 0.000 0.215 201 L C 2.120 179.089 176.870 0.165 0.000 1.074 201 L CA 2.581 57.508 54.840 0.145 0.000 0.760 201 L CB -1.982 40.177 42.059 0.166 0.000 0.889 201 L HN 0.431 nan 8.230 nan 0.000 0.433 202 N N -0.559 118.241 118.700 0.168 0.000 2.091 202 N HA -0.238 4.503 4.740 0.002 0.000 0.193 202 N C 1.628 177.242 175.510 0.172 0.000 1.021 202 N CA 2.423 55.609 53.050 0.226 0.000 0.862 202 N CB -0.193 38.424 38.487 0.216 0.000 1.018 202 N HN 0.487 nan 8.380 nan 0.000 0.429 203 I N 0.509 121.121 120.570 0.069 0.000 2.480 203 I HA -0.080 4.091 4.170 0.002 0.000 0.251 203 I C 1.606 177.665 176.117 -0.097 0.000 1.124 203 I CA 1.077 62.346 61.300 -0.050 0.000 1.444 203 I CB -1.560 36.415 38.000 -0.041 0.000 1.098 203 I HN 0.379 nan 8.210 nan 0.000 0.428 204 D N 0.384 120.771 120.400 -0.022 0.000 2.224 204 D HA -0.153 4.488 4.640 0.002 0.000 0.205 204 D C 1.778 178.100 176.300 0.036 0.000 0.965 204 D CA 1.334 55.298 54.000 -0.060 0.000 0.852 204 D CB -0.547 40.265 40.800 0.021 0.000 0.947 204 D HN 0.122 nan 8.370 nan 0.000 0.494 205 T N 0.353 114.976 114.554 0.116 0.000 2.788 205 T HA -0.114 4.237 4.350 0.002 0.000 0.268 205 T C 1.678 176.400 174.700 0.037 0.000 1.044 205 T CA 1.139 63.332 62.100 0.156 0.000 1.139 205 T CB -0.387 68.583 68.868 0.171 0.000 0.867 205 T HN 0.152 nan 8.240 nan 0.000 0.454 206 L N 1.362 122.431 121.223 -0.258 0.000 2.017 206 L HA 0.019 4.360 4.340 0.002 0.000 0.208 206 L C 2.127 178.779 176.870 -0.363 0.000 1.073 206 L CA 1.630 56.084 54.840 -0.643 0.000 0.745 206 L CB -0.918 40.407 42.059 -1.224 0.000 0.894 206 L HN 0.247 nan 8.230 nan 0.000 0.432 207 L N -1.664 119.369 121.223 -0.316 0.000 2.042 207 L HA -0.235 4.106 4.340 0.002 0.000 0.210 207 L C 2.532 179.248 176.870 -0.258 0.000 1.076 207 L CA 1.369 56.020 54.840 -0.316 0.000 0.749 207 L CB -0.888 40.930 42.059 -0.402 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N -0.592 119.302 119.950 -0.093 0.000 2.186 208 F HA -0.217 4.311 4.527 0.002 0.000 0.299 208 F C 2.601 178.454 175.800 0.088 0.000 1.090 208 F CA 1.216 59.198 58.000 -0.030 0.000 1.307 208 F CB -0.500 38.575 39.000 0.124 0.000 1.019 208 F HN 0.047 nan 8.300 nan 0.000 0.489 209 M N -0.234 119.538 119.600 0.287 0.000 2.086 209 M HA -0.168 4.313 4.480 0.002 0.000 0.261 209 M C 2.085 178.437 176.300 0.087 0.000 1.067 209 M CA 1.654 57.100 55.300 0.243 0.000 1.116 209 M CB -0.569 32.136 32.600 0.174 0.000 1.348 209 M HN 0.022 nan 8.290 nan 0.000 0.407 210 V N 1.024 120.933 119.914 -0.009 0.000 2.427 210 V HA -0.271 3.850 4.120 0.002 0.000 0.248 210 V C 2.501 178.598 176.094 0.004 0.000 1.051 210 V CA 1.322 63.599 62.300 -0.038 0.000 1.048 210 V CB -0.665 31.092 31.823 -0.109 0.000 0.666 210 V HN 0.466 nan 8.190 nan 0.000 0.456 211 L N -0.426 120.787 121.223 -0.016 0.000 2.005 211 L HA -0.146 4.195 4.340 0.002 0.000 0.207 211 L C 2.408 179.391 176.870 0.189 0.000 1.072 211 L CA 1.617 56.466 54.840 0.015 0.000 0.744 211 L CB -0.797 41.087 42.059 -0.292 0.000 0.895 211 L HN 0.273 nan 8.230 nan 0.000 0.433 212 D N -0.130 120.434 120.400 0.274 0.000 2.104 212 D HA -0.166 4.475 4.640 0.002 0.000 0.194 212 D C 2.325 178.753 176.300 0.213 0.000 0.994 212 D CA 1.284 55.489 54.000 0.342 0.000 0.830 212 D CB -0.313 40.780 40.800 0.488 0.000 0.959 212 D HN 0.097 nan 8.370 nan 0.000 0.452 213 V N 0.840 120.829 119.914 0.125 0.000 2.407 213 V HA -0.200 3.921 4.120 0.002 0.000 0.248 213 V C 2.416 178.584 176.094 0.124 0.000 1.055 213 V CA 1.701 64.050 62.300 0.081 0.000 1.049 213 V CB -0.439 31.393 31.823 0.015 0.000 0.662 213 V HN 0.139 nan 8.190 nan 0.000 0.455 214 S N 0.608 116.387 115.700 0.132 0.000 2.371 214 S HA -0.031 4.440 4.470 0.002 0.000 0.224 214 S C 2.197 176.935 174.600 0.230 0.000 1.029 214 S CA 1.142 59.434 58.200 0.153 0.000 0.978 214 S CB -0.439 62.834 63.200 0.123 0.000 0.833 214 S HN 0.621 nan 8.310 nan 0.000 0.466 215 A N 1.424 124.392 122.820 0.247 0.000 2.067 215 A HA -0.054 4.267 4.320 0.002 0.000 0.219 215 A C 1.944 179.673 177.584 0.241 0.000 1.158 215 A CA 1.262 53.465 52.037 0.277 0.000 0.661 215 A CB -0.168 18.979 19.000 0.244 0.000 0.801 215 A HN 0.485 nan 8.150 nan 0.000 0.452 216 K N -1.621 118.927 120.400 0.246 0.000 2.309 216 K HA 0.189 4.510 4.320 0.002 0.000 0.210 216 K C 1.723 178.553 176.600 0.384 0.000 1.114 216 K CA 0.742 57.188 56.287 0.266 0.000 0.912 216 K CB -0.127 32.509 32.500 0.226 0.000 1.198 216 K HN 0.130 nan 8.250 nan 0.000 0.471 217 V N 1.561 121.654 119.914 0.299 0.000 2.323 217 V HA -0.132 3.989 4.120 0.002 0.000 0.244 217 V C 2.350 178.641 176.094 0.329 0.000 1.041 217 V CA 2.320 64.796 62.300 0.293 0.000 1.025 217 V CB -1.000 30.869 31.823 0.077 0.000 0.656 217 V HN 0.546 nan 8.190 nan 0.000 0.451 218 G N -0.654 108.289 108.800 0.238 0.000 2.446 218 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 218 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 218 G C 1.594 176.634 174.900 0.234 0.000 1.168 218 G CA 1.117 46.335 45.100 0.197 0.000 0.771 218 G HN 0.456 nan 8.290 nan 0.000 0.551 219 F N 2.366 122.397 119.950 0.134 0.000 2.095 219 F HA -0.011 4.517 4.527 0.002 0.000 0.298 219 F C 2.621 178.463 175.800 0.071 0.000 1.104 219 F CA 1.783 59.838 58.000 0.092 0.000 1.232 219 F CB -0.473 38.595 39.000 0.113 0.000 0.987 219 F HN 0.126 nan 8.300 nan 0.000 0.475 220 G N 0.549 109.590 108.800 0.403 0.000 2.440 220 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 220 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 220 G C 1.748 176.653 174.900 0.008 0.000 1.154 220 G CA 1.185 46.361 45.100 0.126 0.000 0.767 220 G HN 0.436 nan 8.290 nan 0.000 0.552 221 L N 0.063 121.455 121.223 0.281 0.000 2.017 221 L HA -0.011 4.330 4.340 0.002 0.000 0.208 221 L C 2.856 179.738 176.870 0.021 0.000 1.073 221 L CA 0.657 55.630 54.840 0.222 0.000 0.745 221 L CB -0.373 41.824 42.059 0.231 0.000 0.894 221 L HN 0.174 nan 8.230 nan 0.000 0.432 222 I N -0.447 120.088 120.570 -0.058 0.000 2.127 222 I HA -0.339 3.832 4.170 0.002 0.000 0.241 222 I C 2.541 178.524 176.117 -0.223 0.000 1.075 222 I CA 1.328 62.542 61.300 -0.143 0.000 1.334 222 I CB -0.223 37.651 38.000 -0.210 0.000 1.040 222 I HN 0.245 nan 8.210 nan 0.000 0.405 223 L N 0.677 121.697 121.223 -0.338 0.000 2.017 223 L HA -0.197 4.144 4.340 0.002 0.000 0.208 223 L C 2.201 178.846 176.870 -0.376 0.000 1.073 223 L CA 1.925 56.523 54.840 -0.405 0.000 0.745 223 L CB -0.541 41.245 42.059 -0.456 0.000 0.894 223 L HN 0.149 nan 8.230 nan 0.000 0.432 224 L N -0.996 120.016 121.223 -0.352 0.000 2.313 224 L HA -0.057 4.284 4.340 0.002 0.000 0.214 224 L C 2.267 179.042 176.870 -0.157 0.000 1.119 224 L CA 0.581 55.184 54.840 -0.395 0.000 0.809 224 L CB -0.400 41.357 42.059 -0.503 0.000 0.933 224 L HN 0.269 nan 8.230 nan 0.000 0.449 225 R N -0.644 119.816 120.500 -0.066 0.000 2.313 225 R HA 0.057 4.398 4.340 0.002 0.000 0.199 225 R C 0.708 176.998 176.300 -0.016 0.000 0.958 225 R CA -0.089 56.020 56.100 0.015 0.000 1.047 225 R CB 0.266 30.596 30.300 0.050 0.000 0.955 225 R HN 0.049 nan 8.270 nan 0.000 0.481 226 S N 0.128 115.776 115.700 -0.087 0.000 2.525 226 S HA 0.225 4.696 4.470 0.002 0.000 0.290 226 S C 0.702 175.271 174.600 -0.051 0.000 1.152 226 S CA -0.765 57.382 58.200 -0.088 0.000 1.072 226 S CB 1.842 64.945 63.200 -0.163 0.000 1.027 226 S HN 0.122 nan 8.310 nan 0.000 0.500 227 R N 3.395 123.904 120.500 0.014 0.000 2.323 227 R HA 0.282 4.623 4.340 0.002 0.000 0.198 227 R C 1.800 178.132 176.300 0.053 0.000 0.988 227 R CA 1.285 57.452 56.100 0.111 0.000 1.041 227 R CB -0.729 29.623 30.300 0.086 0.000 0.926 227 R HN 0.705 nan 8.270 nan 0.000 0.476 228 A N 0.952 123.729 122.820 -0.071 0.000 2.019 228 A HA -0.108 4.213 4.320 0.002 0.000 0.219 228 A C 1.933 179.391 177.584 -0.210 0.000 1.164 228 A CA 1.404 53.370 52.037 -0.119 0.000 0.644 228 A CB -0.753 18.147 19.000 -0.167 0.000 0.805 228 A HN 0.585 nan 8.150 nan 0.000 0.449 229 I N -4.937 115.414 120.570 -0.365 0.000 3.001 229 I HA 0.157 4.328 4.170 0.002 0.000 0.268 229 I C 0.272 176.277 176.117 -0.186 0.000 1.267 229 I CA 0.268 61.209 61.300 -0.598 0.000 1.472 229 I CB -0.190 37.353 38.000 -0.763 0.000 1.089 229 I HN 0.039 nan 8.210 nan 0.000 0.468 230 F N 1.780 121.732 119.950 0.004 0.000 2.432 230 F HA 0.707 5.235 4.527 0.002 0.000 0.329 230 F C 1.316 177.151 175.800 0.059 0.000 1.076 230 F CA -0.605 57.432 58.000 0.062 0.000 1.018 230 F CB 1.136 40.157 39.000 0.035 0.000 1.201 230 F HN -0.084 nan 8.300 nan 0.000 0.489 231 G N 0.000 109.002 108.800 0.337 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 231 G CA 0.000 45.212 45.100 0.186 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925