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 2hp5_1_A DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFGLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.290 176.300 -0.016 0.000 1.140 19 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 19 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 20 G N 0.437 109.231 108.800 -0.010 0.000 2.548 20 G HA2 0.506 4.513 3.960 0.077 0.000 0.221 20 G HA3 0.506 4.513 3.960 0.077 0.000 0.221 20 G C -0.141 174.760 174.900 0.001 0.000 1.796 20 G CA 0.921 46.021 45.100 -0.001 0.000 0.889 20 G HN 0.917 nan 8.290 nan 0.000 0.599 21 S N -1.659 114.046 115.700 0.008 0.000 2.587 21 S HA 0.615 5.131 4.470 0.077 0.000 0.269 21 S C -1.199 173.413 174.600 0.020 0.000 1.154 21 S CA -0.731 57.475 58.200 0.011 0.000 0.824 21 S CB 1.720 64.926 63.200 0.010 0.000 1.118 21 S HN 0.746 nan 8.310 nan 0.000 0.462 22 I N 0.548 121.128 120.570 0.016 0.000 2.797 22 I HA 0.797 5.013 4.170 0.077 0.000 0.307 22 I C -1.361 174.759 176.117 0.005 0.000 1.033 22 I CA -0.305 61.008 61.300 0.022 0.000 1.071 22 I CB 2.270 40.287 38.000 0.028 0.000 1.255 22 I HN 0.864 nan 8.210 nan 0.000 0.445 23 T N 4.560 119.110 114.554 -0.007 0.000 3.143 23 T HA 0.215 4.612 4.350 0.077 0.000 0.312 23 T C -0.794 173.858 174.700 -0.080 0.000 0.986 23 T CA -0.519 61.558 62.100 -0.038 0.000 1.024 23 T CB 1.144 69.986 68.868 -0.042 0.000 1.030 23 T HN 0.572 nan 8.240 nan 0.000 0.448 24 E N 2.396 122.554 120.200 -0.070 0.000 2.452 24 E HA 0.052 4.448 4.350 0.077 0.000 0.261 24 E C -0.085 176.416 176.600 -0.165 0.000 0.987 24 E CA 0.235 56.577 56.400 -0.095 0.000 0.926 24 E CB 0.365 30.030 29.700 -0.058 0.000 0.934 24 E HN 0.488 nan 8.360 nan 0.000 0.452 25 N N 1.481 120.028 118.700 -0.256 0.000 2.640 25 N HA 0.015 4.801 4.740 0.077 0.000 0.262 25 N C 0.257 175.615 175.510 -0.253 0.000 1.174 25 N CA -0.146 52.700 53.050 -0.340 0.000 0.791 25 N CB 0.866 38.959 38.487 -0.658 0.000 1.279 25 N HN 0.342 nan 8.380 nan 0.000 0.535 26 T N -0.584 113.906 114.554 -0.106 0.000 2.897 26 T HA -0.194 4.202 4.350 0.077 0.000 0.271 26 T C 1.882 176.606 174.700 0.040 0.000 1.084 26 T CA 1.592 63.686 62.100 -0.010 0.000 1.123 26 T CB -0.326 68.543 68.868 0.002 0.000 0.865 26 T HN 0.377 nan 8.240 nan 0.000 0.496 27 S N 0.279 115.972 115.700 -0.012 0.000 2.400 27 S HA -0.199 4.317 4.470 0.077 0.000 0.234 27 S C 1.710 176.457 174.600 0.245 0.000 1.049 27 S CA 1.521 59.763 58.200 0.070 0.000 1.039 27 S CB -0.880 62.337 63.200 0.027 0.000 0.856 27 S HN 0.748 nan 8.310 nan 0.000 0.465 28 W N 1.901 123.267 121.300 0.109 0.000 2.467 28 W HA 0.235 4.942 4.660 0.079 0.000 0.275 28 W C 2.192 178.820 176.519 0.182 0.000 1.239 28 W CA -0.013 57.405 57.345 0.120 0.000 1.266 28 W CB -1.760 27.813 29.460 0.189 0.000 1.112 28 W HN 0.355 nan 8.180 nan 0.000 0.576 29 N N 1.082 120.063 118.700 0.467 0.000 2.322 29 N HA -0.217 4.569 4.740 0.077 0.000 0.189 29 N C 1.693 177.380 175.510 0.294 0.000 1.012 29 N CA 1.396 54.718 53.050 0.453 0.000 0.880 29 N CB -0.445 38.195 38.487 0.255 0.000 0.967 29 N HN 0.262 nan 8.380 nan 0.000 0.439 30 K N 1.098 121.610 120.400 0.187 0.000 2.015 30 K HA -0.213 4.154 4.320 0.077 0.000 0.220 30 K C 1.217 177.839 176.600 0.036 0.000 1.055 30 K CA 1.624 57.966 56.287 0.092 0.000 0.951 30 K CB -0.039 32.499 32.500 0.064 0.000 0.725 30 K HN 0.205 nan 8.250 nan 0.000 0.449 31 E N -0.416 119.746 120.200 -0.064 0.000 2.265 31 E HA -0.159 4.238 4.350 0.077 0.000 0.196 31 E C 2.030 178.516 176.600 -0.189 0.000 0.996 31 E CA 0.956 57.238 56.400 -0.196 0.000 0.832 31 E CB -0.161 29.316 29.700 -0.373 0.000 0.756 31 E HN 0.348 nan 8.360 nan 0.000 0.491 32 F N 1.168 121.144 119.950 0.044 0.000 2.118 32 F HA -0.058 4.515 4.527 0.076 0.000 0.293 32 F C 2.779 178.596 175.800 0.029 0.000 1.102 32 F CA 0.775 58.804 58.000 0.048 0.000 1.247 32 F CB -0.780 38.262 39.000 0.070 0.000 1.017 32 F HN -0.122 nan 8.300 nan 0.000 0.475 33 S N -0.103 115.732 115.700 0.225 0.000 2.374 33 S HA -0.242 4.274 4.470 0.077 0.000 0.227 33 S C 2.353 176.996 174.600 0.072 0.000 1.037 33 S CA 1.147 59.419 58.200 0.121 0.000 1.024 33 S CB -0.735 62.523 63.200 0.096 0.000 0.861 33 S HN 0.352 nan 8.310 nan 0.000 0.456 34 A N 1.067 123.915 122.820 0.046 0.000 1.958 34 A HA -0.165 4.202 4.320 0.077 0.000 0.221 34 A C 1.749 179.336 177.584 0.006 0.000 1.178 34 A CA 1.676 53.717 52.037 0.006 0.000 0.642 34 A CB -0.275 18.706 19.000 -0.032 0.000 0.816 34 A HN 0.512 nan 8.150 nan 0.000 0.453 35 E N -2.137 118.077 120.200 0.024 0.000 2.583 35 E HA 0.408 4.804 4.350 0.077 0.000 0.213 35 E C 0.593 177.223 176.600 0.051 0.000 0.989 35 E CA 0.504 56.918 56.400 0.023 0.000 0.991 35 E CB 0.225 29.930 29.700 0.007 0.000 1.040 35 E HN 0.895 nan 8.360 nan 0.000 0.481 36 A N 0.689 123.550 122.820 0.068 0.000 2.832 36 A HA -0.184 4.182 4.320 0.077 0.000 0.280 36 A C 0.394 178.027 177.584 0.082 0.000 1.464 36 A CA 0.700 52.777 52.037 0.066 0.000 0.804 36 A CB -2.236 16.788 19.000 0.039 0.000 1.020 36 A HN 0.093 nan 8.150 nan 0.000 0.563 37 V N 1.658 121.660 119.914 0.146 0.000 2.383 37 V HA 0.261 4.427 4.120 0.077 0.000 0.275 37 V C 0.289 176.438 176.094 0.092 0.000 1.036 37 V CA -0.736 61.661 62.300 0.162 0.000 0.889 37 V CB 1.361 33.353 31.823 0.281 0.000 0.985 37 V HN 0.525 nan 8.190 nan 0.000 0.459 38 N N 4.758 123.447 118.700 -0.017 0.000 2.448 38 N HA 0.465 5.251 4.740 0.077 0.000 0.250 38 N C 0.250 175.617 175.510 -0.239 0.000 1.136 38 N CA 0.224 53.197 53.050 -0.127 0.000 0.953 38 N CB 1.661 40.098 38.487 -0.083 0.000 1.251 38 N HN 0.895 nan 8.380 nan 0.000 0.502 39 G N -0.556 107.958 108.800 -0.477 0.000 2.866 39 G HA2 0.633 4.640 3.960 0.077 0.000 0.289 39 G HA3 0.633 4.640 3.960 0.077 0.000 0.289 39 G C -1.493 172.984 174.900 -0.705 0.000 1.396 39 G CA -0.451 44.289 45.100 -0.600 0.000 0.848 39 G HN 0.297 nan 8.290 nan 0.000 0.515 40 V N -0.507 119.081 119.914 -0.543 0.000 2.888 40 V HA 0.787 4.954 4.120 0.077 0.000 0.309 40 V C -1.972 174.192 176.094 0.116 0.000 1.114 40 V CA -0.929 61.253 62.300 -0.196 0.000 0.940 40 V CB 1.803 33.581 31.823 -0.075 0.000 1.021 40 V HN 0.739 nan 8.190 nan 0.000 0.426 41 F N 5.651 125.785 119.950 0.307 0.000 2.482 41 F HA 0.798 5.369 4.527 0.075 0.000 0.331 41 F C -0.328 175.752 175.800 0.468 0.000 1.115 41 F CA -0.556 57.746 58.000 0.502 0.000 0.955 41 F CB 1.997 41.361 39.000 0.607 0.000 1.136 41 F HN 0.394 nan 8.300 nan 0.000 0.452 42 V N 6.286 126.214 119.914 0.024 0.000 2.630 42 V HA 0.602 4.768 4.120 0.077 0.000 0.305 42 V C -1.062 174.879 176.094 -0.254 0.000 1.046 42 V CA -0.795 61.524 62.300 0.032 0.000 0.934 42 V CB 1.686 33.566 31.823 0.096 0.000 1.003 42 V HN 0.615 nan 8.190 nan 0.000 0.451 43 L N 3.949 125.227 121.223 0.092 0.000 2.455 43 L HA 0.783 5.169 4.340 0.077 0.000 0.264 43 L C -1.191 175.842 176.870 0.273 0.000 0.968 43 L CA -0.075 54.875 54.840 0.184 0.000 0.827 43 L CB 1.828 44.131 42.059 0.407 0.000 1.317 43 L HN 0.827 nan 8.230 nan 0.000 0.407 44 c N 3.627 122.410 118.600 0.306 0.000 2.505 44 c HA 0.421 5.037 4.570 0.077 0.000 0.342 44 c C -0.224 174.036 174.090 0.284 0.000 1.121 44 c CA -1.312 55.180 56.329 0.272 0.000 1.306 44 c CB 1.435 44.078 42.510 0.222 0.000 1.897 44 c HN 0.803 nan 8.230 nan 0.000 0.446 45 K N 1.714 122.253 120.400 0.232 0.000 2.349 45 K HA 0.146 4.512 4.320 0.077 0.000 0.289 45 K C 1.237 177.828 176.600 -0.016 0.000 1.064 45 K CA 0.097 56.417 56.287 0.056 0.000 0.947 45 K CB 0.759 33.344 32.500 0.141 0.000 1.007 45 K HN 0.805 nan 8.250 nan 0.000 0.478 46 S N 2.337 117.962 115.700 -0.125 0.000 2.383 46 S HA -0.144 4.372 4.470 0.077 0.000 0.227 46 S C 1.811 176.378 174.600 -0.055 0.000 1.026 46 S CA 1.982 60.157 58.200 -0.041 0.000 0.981 46 S CB -0.083 63.056 63.200 -0.101 0.000 0.818 46 S HN 0.789 nan 8.310 nan 0.000 0.472 47 S N 0.144 115.791 115.700 -0.088 0.000 2.387 47 S HA -0.012 4.505 4.470 0.077 0.000 0.226 47 S C 2.049 176.638 174.600 -0.019 0.000 1.026 47 S CA 1.464 59.635 58.200 -0.048 0.000 0.972 47 S CB -0.966 62.204 63.200 -0.051 0.000 0.814 47 S HN 0.470 nan 8.310 nan 0.000 0.477 48 S N 1.064 116.759 115.700 -0.008 0.000 2.453 48 S HA 0.066 4.582 4.470 0.077 0.000 0.231 48 S C 0.766 175.376 174.600 0.016 0.000 1.005 48 S CA 0.825 59.036 58.200 0.017 0.000 0.949 48 S CB -0.797 62.430 63.200 0.045 0.000 0.774 48 S HN 0.605 nan 8.310 nan 0.000 0.510 49 K N 0.879 121.285 120.400 0.010 0.000 3.096 49 K HA -0.146 4.220 4.320 0.077 0.000 0.266 49 K C -0.900 175.710 176.600 0.016 0.000 1.043 49 K CA 0.679 56.968 56.287 0.004 0.000 0.758 49 K CB -1.816 30.680 32.500 -0.007 0.000 1.260 49 K HN 0.587 nan 8.250 nan 0.000 0.481 50 S N -1.572 114.153 115.700 0.040 0.000 2.550 50 S HA 0.719 5.236 4.470 0.077 0.000 0.270 50 S C -0.213 174.440 174.600 0.088 0.000 1.145 50 S CA -0.994 57.237 58.200 0.052 0.000 0.852 50 S CB 2.200 65.430 63.200 0.050 0.000 1.119 50 S HN 0.225 nan 8.310 nan 0.000 0.465 51 c N 1.060 119.710 118.600 0.083 0.000 2.630 51 c HA 1.059 5.676 4.570 0.077 0.000 0.346 51 c C 0.263 174.421 174.090 0.113 0.000 1.245 51 c CA -0.217 56.183 56.329 0.118 0.000 1.804 51 c CB 1.157 43.724 42.510 0.095 0.000 2.279 51 c HN 1.293 nan 8.230 nan 0.000 0.498 52 A N 0.705 123.623 122.820 0.163 0.000 2.488 52 A HA 0.785 5.152 4.320 0.077 0.000 0.295 52 A C -0.706 176.955 177.584 0.129 0.000 1.045 52 A CA -0.135 51.950 52.037 0.079 0.000 0.703 52 A CB 1.652 20.684 19.000 0.053 0.000 1.271 52 A HN 0.845 nan 8.150 nan 0.000 0.400 53 T N -0.095 114.434 114.554 -0.041 0.000 2.838 53 T HA 0.450 4.846 4.350 0.077 0.000 0.292 53 T C 0.654 175.342 174.700 -0.019 0.000 1.113 53 T CA 0.071 62.249 62.100 0.130 0.000 1.008 53 T CB 1.123 70.080 68.868 0.149 0.000 1.259 53 T HN 0.840 nan 8.240 nan 0.000 0.520 54 N N 0.820 119.653 118.700 0.221 0.000 2.392 54 N HA 0.110 4.896 4.740 0.077 0.000 0.177 54 N C -0.480 175.058 175.510 0.047 0.000 1.066 54 N CA 0.288 53.428 53.050 0.150 0.000 0.895 54 N CB 0.379 39.086 38.487 0.367 0.000 0.988 54 N HN 0.503 nan 8.380 nan 0.000 0.457 55 D N -0.145 120.279 120.400 0.040 0.000 2.365 55 D HA 0.272 4.958 4.640 0.077 0.000 0.235 55 D C 0.714 177.021 176.300 0.013 0.000 1.368 55 D CA -0.417 53.584 54.000 0.002 0.000 1.001 55 D CB 1.038 41.815 40.800 -0.038 0.000 1.364 55 D HN -0.133 nan 8.370 nan 0.000 0.577 56 L N 1.870 123.095 121.223 0.004 0.000 2.079 56 L HA -0.122 4.265 4.340 0.077 0.000 0.210 56 L C 2.349 179.221 176.870 0.004 0.000 1.081 56 L CA 1.551 56.395 54.840 0.007 0.000 0.752 56 L CB -0.276 41.781 42.059 -0.003 0.000 0.896 56 L HN 0.490 nan 8.230 nan 0.000 0.433 57 A N 0.046 122.862 122.820 -0.006 0.000 1.845 57 A HA -0.265 4.102 4.320 0.077 0.000 0.215 57 A C 2.416 179.993 177.584 -0.011 0.000 1.195 57 A CA 1.887 53.917 52.037 -0.013 0.000 0.616 57 A CB -0.596 18.394 19.000 -0.017 0.000 0.832 57 A HN 0.326 nan 8.150 nan 0.000 0.443 58 R N -0.610 119.888 120.500 -0.003 0.000 2.189 58 R HA 0.001 4.387 4.340 0.077 0.000 0.218 58 R C 2.218 178.551 176.300 0.055 0.000 1.074 58 R CA 1.045 57.158 56.100 0.021 0.000 0.991 58 R CB -0.321 29.982 30.300 0.005 0.000 0.883 58 R HN 0.482 nan 8.270 nan 0.000 0.457 59 A N -0.189 122.661 122.820 0.051 0.000 1.902 59 A HA -0.111 4.256 4.320 0.077 0.000 0.217 59 A C 1.999 179.631 177.584 0.079 0.000 1.181 59 A CA 1.857 53.944 52.037 0.084 0.000 0.623 59 A CB -0.262 18.785 19.000 0.078 0.000 0.818 59 A HN 0.339 nan 8.150 nan 0.000 0.443 60 S N -1.023 114.697 115.700 0.033 0.000 2.558 60 S HA 0.107 4.623 4.470 0.077 0.000 0.217 60 S C 0.821 175.402 174.600 -0.032 0.000 0.975 60 S CA -0.115 58.090 58.200 0.008 0.000 0.912 60 S CB -0.030 63.166 63.200 -0.007 0.000 0.776 60 S HN 0.526 nan 8.310 nan 0.000 0.526 61 K N 2.647 123.008 120.400 -0.066 0.000 2.339 61 K HA 0.087 4.454 4.320 0.077 0.000 0.286 61 K C -0.565 175.840 176.600 -0.326 0.000 1.050 61 K CA 0.122 56.281 56.287 -0.214 0.000 0.956 61 K CB 0.391 32.724 32.500 -0.278 0.000 0.990 61 K HN 0.276 nan 8.250 nan 0.000 0.475 62 E N 3.304 123.324 120.200 -0.299 0.000 2.229 62 E HA 0.122 4.519 4.350 0.077 0.000 0.283 62 E C -1.064 175.390 176.600 -0.244 0.000 1.030 62 E CA -0.250 56.051 56.400 -0.164 0.000 0.836 62 E CB 0.693 30.340 29.700 -0.088 0.000 1.068 62 E HN 0.359 nan 8.360 nan 0.000 0.401 63 Y N 0.830 121.266 120.300 0.227 0.000 2.630 63 Y HA 0.305 4.901 4.550 0.077 0.000 0.337 63 Y C 0.229 176.310 175.900 0.301 0.000 1.051 63 Y CA -1.117 57.137 58.100 0.257 0.000 1.121 63 Y CB 0.922 39.554 38.460 0.287 0.000 1.299 63 Y HN 0.352 nan 8.280 nan 0.000 0.498 64 L N 4.731 126.236 121.223 0.469 0.000 2.534 64 L HA 0.028 4.415 4.340 0.077 0.000 0.271 64 L C -1.311 175.831 176.870 0.454 0.000 1.178 64 L CA -1.082 53.961 54.840 0.338 0.000 0.907 64 L CB 0.566 42.774 42.059 0.248 0.000 1.164 64 L HN 0.501 nan 8.230 nan 0.000 0.482 65 P HA -0.225 nan 4.420 nan 0.000 0.218 65 P C 0.917 178.314 177.300 0.160 0.000 1.148 65 P CA 1.438 64.573 63.100 0.058 0.000 0.822 65 P CB 0.196 31.985 31.700 0.148 0.000 0.784 66 A N -0.119 122.836 122.820 0.225 0.000 5.483 66 A HA -0.296 4.070 4.320 0.077 0.000 0.309 66 A C 1.921 179.633 177.584 0.213 0.000 1.898 66 A CA 2.247 54.420 52.037 0.227 0.000 0.716 66 A CB -2.393 16.795 19.000 0.313 0.000 1.309 66 A HN 0.233 nan 8.150 nan 0.000 0.380 67 S N 0.361 116.192 115.700 0.219 0.000 2.515 67 S HA 0.035 4.552 4.470 0.077 0.000 0.231 67 S C 1.739 176.399 174.600 0.101 0.000 0.987 67 S CA 1.765 60.051 58.200 0.144 0.000 0.936 67 S CB -0.611 62.688 63.200 0.164 0.000 0.766 67 S HN 1.370 nan 8.310 nan 0.000 0.528 68 T N -0.415 114.217 114.554 0.129 0.000 3.007 68 T HA -0.011 4.386 4.350 0.077 0.000 0.270 68 T C 1.329 176.075 174.700 0.077 0.000 1.107 68 T CA 0.443 62.584 62.100 0.069 0.000 1.118 68 T CB -0.550 68.276 68.868 -0.070 0.000 0.889 68 T HN 0.386 nan 8.240 nan 0.000 0.506 69 F N 2.129 122.050 119.950 -0.048 0.000 2.546 69 F HA 0.230 4.806 4.527 0.082 0.000 0.298 69 F C 1.960 177.647 175.800 -0.188 0.000 1.120 69 F CA 0.182 58.116 58.000 -0.110 0.000 1.456 69 F CB -0.255 38.727 39.000 -0.030 0.000 1.088 69 F HN 0.021 nan 8.300 nan 0.000 0.572 70 K N 0.368 120.577 120.400 -0.319 0.000 2.147 70 K HA -0.159 4.207 4.320 0.077 0.000 0.205 70 K C 2.016 178.386 176.600 -0.384 0.000 1.049 70 K CA 1.727 57.628 56.287 -0.642 0.000 0.936 70 K CB -0.228 31.654 32.500 -1.029 0.000 0.722 70 K HN 0.341 nan 8.250 nan 0.000 0.446 71 I N 1.575 122.017 120.570 -0.213 0.000 2.069 71 I HA -0.280 3.936 4.170 0.077 0.000 0.237 71 I C -0.837 175.255 176.117 -0.042 0.000 1.053 71 I CA 1.485 62.769 61.300 -0.027 0.000 1.311 71 I CB -1.555 36.541 38.000 0.160 0.000 1.030 71 I HN 0.115 nan 8.210 nan 0.000 0.398 72 P HA -0.196 nan 4.420 nan 0.000 0.215 72 P C 1.168 178.307 177.300 -0.268 0.000 1.157 72 P CA 1.862 64.816 63.100 -0.244 0.000 0.874 72 P CB -0.312 30.843 31.700 -0.908 0.000 0.790 73 N N 0.088 118.475 118.700 -0.522 0.000 2.149 73 N HA -0.145 4.641 4.740 0.077 0.000 0.188 73 N C 1.760 177.288 175.510 0.030 0.000 1.019 73 N CA 1.648 54.549 53.050 -0.248 0.000 0.857 73 N CB -0.912 37.492 38.487 -0.139 0.000 0.997 73 N HN 0.011 nan 8.380 nan 0.000 0.426 74 A N 0.705 123.624 122.820 0.165 0.000 1.883 74 A HA -0.105 4.261 4.320 0.077 0.000 0.217 74 A C 2.366 179.976 177.584 0.043 0.000 1.186 74 A CA 1.374 53.513 52.037 0.170 0.000 0.624 74 A CB -0.758 18.376 19.000 0.223 0.000 0.822 74 A HN 0.370 nan 8.150 nan 0.000 0.444 75 I N -0.369 120.221 120.570 0.034 0.000 2.252 75 I HA -0.233 3.983 4.170 0.077 0.000 0.245 75 I C 2.258 178.339 176.117 -0.060 0.000 1.102 75 I CA 1.297 62.608 61.300 0.018 0.000 1.385 75 I CB -0.446 37.591 38.000 0.061 0.000 1.064 75 I HN 0.283 nan 8.210 nan 0.000 0.414 76 I N 1.129 121.634 120.570 -0.108 0.000 2.226 76 I HA -0.203 4.014 4.170 0.077 0.000 0.245 76 I C 2.723 178.669 176.117 -0.286 0.000 1.100 76 I CA 1.654 62.727 61.300 -0.379 0.000 1.374 76 I CB -1.014 36.801 38.000 -0.308 0.000 1.057 76 I HN 0.257 nan 8.210 nan 0.000 0.413 77 G N 1.111 109.827 108.800 -0.139 0.000 2.418 77 G HA2 -0.169 3.837 3.960 0.077 0.000 0.217 77 G HA3 -0.169 3.837 3.960 0.077 0.000 0.217 77 G C 1.728 176.584 174.900 -0.072 0.000 1.158 77 G CA 0.570 45.618 45.100 -0.088 0.000 0.771 77 G HN 0.255 nan 8.290 nan 0.000 0.545 78 L N -0.151 121.031 121.223 -0.067 0.000 2.023 78 L HA -0.004 4.382 4.340 0.077 0.000 0.205 78 L C 2.971 179.800 176.870 -0.068 0.000 1.073 78 L CA 0.909 55.718 54.840 -0.051 0.000 0.745 78 L CB -0.365 41.674 42.059 -0.034 0.000 0.900 78 L HN 0.087 nan 8.230 nan 0.000 0.435 79 E N 0.148 120.278 120.200 -0.116 0.000 2.086 79 E HA -0.235 4.161 4.350 0.077 0.000 0.200 79 E C 2.126 178.685 176.600 -0.069 0.000 1.012 79 E CA 2.154 58.487 56.400 -0.111 0.000 0.812 79 E CB -0.503 29.033 29.700 -0.274 0.000 0.743 79 E HN 0.571 nan 8.360 nan 0.000 0.453 80 T N -3.122 111.362 114.554 -0.117 0.000 3.118 80 T HA 0.197 4.593 4.350 0.077 0.000 0.260 80 T C 1.529 176.225 174.700 -0.007 0.000 1.139 80 T CA 0.939 63.020 62.100 -0.030 0.000 1.085 80 T CB 0.149 68.995 68.868 -0.037 0.000 0.934 80 T HN 0.295 nan 8.240 nan 0.000 0.518 81 G N 0.379 109.167 108.800 -0.020 0.000 2.179 81 G HA2 -0.333 3.674 3.960 0.077 0.000 0.260 81 G HA3 -0.333 3.674 3.960 0.077 0.000 0.260 81 G C 0.930 175.823 174.900 -0.012 0.000 0.977 81 G CA 0.246 45.339 45.100 -0.011 0.000 0.641 81 G HN 0.493 nan 8.290 nan 0.000 0.533 82 V N 0.903 120.810 119.914 -0.012 0.000 2.233 82 V HA -0.048 4.118 4.120 0.077 0.000 0.247 82 V C 1.849 177.947 176.094 0.006 0.000 1.050 82 V CA 2.138 64.438 62.300 -0.001 0.000 1.010 82 V CB -0.339 31.482 31.823 -0.003 0.000 0.637 82 V HN 0.506 nan 8.190 nan 0.000 0.444 83 I N 0.744 121.319 120.570 0.009 0.000 2.396 83 I HA 0.089 4.305 4.170 0.077 0.000 0.289 83 I C 1.395 177.492 176.117 -0.033 0.000 1.056 83 I CA 0.306 61.612 61.300 0.011 0.000 1.365 83 I CB 0.716 38.754 38.000 0.063 0.000 1.407 83 I HN 0.100 nan 8.210 nan 0.000 0.509 84 K N 5.397 125.759 120.400 -0.064 0.000 2.057 84 K HA -0.131 4.235 4.320 0.077 0.000 0.206 84 K C 0.157 176.720 176.600 -0.062 0.000 1.050 84 K CA 1.585 57.837 56.287 -0.058 0.000 0.935 84 K CB 0.196 32.657 32.500 -0.064 0.000 0.715 84 K HN 0.936 nan 8.250 nan 0.000 0.439 85 N N -2.450 116.197 118.700 -0.088 0.000 3.413 85 N HA -0.107 4.679 4.740 0.077 0.000 0.273 85 N C -0.095 175.317 175.510 -0.162 0.000 1.458 85 N CA -0.405 52.573 53.050 -0.120 0.000 0.860 85 N CB 0.296 38.702 38.487 -0.135 0.000 1.556 85 N HN -0.071 nan 8.380 nan 0.000 0.475 86 E N -0.123 119.920 120.200 -0.262 0.000 2.265 86 E HA -0.212 4.184 4.350 0.077 0.000 0.196 86 E C -0.154 176.320 176.600 -0.209 0.000 0.996 86 E CA 1.557 57.813 56.400 -0.240 0.000 0.832 86 E CB -0.612 28.932 29.700 -0.260 0.000 0.756 86 E HN 0.809 nan 8.360 nan 0.000 0.491 87 H N 0.638 119.686 119.070 -0.037 0.000 2.567 87 H HA 0.186 4.785 4.556 0.072 0.000 0.294 87 H C 0.258 175.519 175.328 -0.111 0.000 1.050 87 H CA -0.331 55.685 56.048 -0.052 0.000 1.168 87 H CB -0.000 29.739 29.762 -0.037 0.000 1.422 87 H HN 0.168 nan 8.280 nan 0.000 0.562 88 Q N 1.523 121.246 119.800 -0.128 0.000 2.314 88 Q HA 0.242 4.629 4.340 0.077 0.000 0.258 88 Q C -0.908 174.819 176.000 -0.456 0.000 0.954 88 Q CA -0.447 55.165 55.803 -0.319 0.000 0.890 88 Q CB 0.879 29.337 28.738 -0.467 0.000 1.210 88 Q HN 0.141 nan 8.270 nan 0.000 0.410 89 V N 5.579 125.253 119.914 -0.399 0.000 2.398 89 V HA 0.339 4.505 4.120 0.077 0.000 0.286 89 V C -0.805 175.055 176.094 -0.391 0.000 1.026 89 V CA -0.576 61.548 62.300 -0.293 0.000 0.868 89 V CB 0.791 32.562 31.823 -0.086 0.000 0.982 89 V HN 0.693 nan 8.190 nan 0.000 0.443 90 F N 3.882 123.843 119.950 0.019 0.000 2.368 90 F HA 0.413 4.983 4.527 0.071 0.000 0.362 90 F C 0.857 176.697 175.800 0.067 0.000 1.137 90 F CA -0.554 57.455 58.000 0.014 0.000 1.161 90 F CB 0.431 39.416 39.000 -0.025 0.000 1.265 90 F HN 0.292 nan 8.300 nan 0.000 0.530 91 K N 2.555 123.063 120.400 0.181 0.000 2.322 91 K HA 0.021 4.387 4.320 0.077 0.000 0.283 91 K C -0.581 176.167 176.600 0.247 0.000 1.042 91 K CA -0.574 55.819 56.287 0.176 0.000 0.958 91 K CB 0.874 33.428 32.500 0.090 0.000 0.984 91 K HN 0.615 nan 8.250 nan 0.000 0.473 92 W N 5.332 126.682 121.300 0.083 0.000 2.345 92 W HA 0.039 4.746 4.660 0.078 0.000 0.308 92 W C 0.392 176.948 176.519 0.062 0.000 1.273 92 W CA -0.708 56.686 57.345 0.081 0.000 1.243 92 W CB 0.361 29.876 29.460 0.093 0.000 1.260 92 W HN 0.672 nan 8.180 nan 0.000 0.509 93 D N 2.801 123.054 120.400 -0.245 0.000 2.312 93 D HA 0.035 4.721 4.640 0.077 0.000 0.211 93 D C 1.778 177.693 176.300 -0.642 0.000 0.964 93 D CA 1.125 54.927 54.000 -0.329 0.000 0.877 93 D CB -0.338 40.382 40.800 -0.133 0.000 0.924 93 D HN 0.743 nan 8.370 nan 0.000 0.515 94 G N -0.517 107.427 108.800 -1.425 0.000 2.195 94 G HA2 -0.254 3.753 3.960 0.077 0.000 0.224 94 G HA3 -0.254 3.753 3.960 0.077 0.000 0.224 94 G C 0.149 174.772 174.900 -0.461 0.000 0.990 94 G CA -0.079 44.222 45.100 -1.332 0.000 0.639 94 G HN 0.331 nan 8.290 nan 0.000 0.514 95 K N 1.954 122.240 120.400 -0.189 0.000 2.350 95 K HA 0.315 4.682 4.320 0.077 0.000 0.279 95 K C -2.158 174.659 176.600 0.362 0.000 1.027 95 K CA -1.192 55.154 56.287 0.099 0.000 0.969 95 K CB 1.055 33.614 32.500 0.097 0.000 0.954 95 K HN 0.219 nan 8.250 nan 0.000 0.474 96 P HA 0.083 nan 4.420 nan 0.000 0.268 96 P C -0.471 176.987 177.300 0.264 0.000 1.205 96 P CA 0.231 63.500 63.100 0.282 0.000 0.771 96 P CB 0.747 32.548 31.700 0.169 0.000 0.858 97 R N 1.074 121.713 120.500 0.231 0.000 2.919 97 R HA 0.584 4.970 4.340 0.077 0.000 0.260 97 R C 1.276 177.646 176.300 0.117 0.000 1.067 97 R CA -0.855 55.383 56.100 0.230 0.000 1.003 97 R CB 1.278 31.764 30.300 0.310 0.000 1.192 97 R HN 0.370 nan 8.270 nan 0.000 0.488 98 A N 1.323 124.223 122.820 0.133 0.000 1.969 98 A HA 0.045 4.411 4.320 0.077 0.000 0.218 98 A C 0.664 178.096 177.584 -0.254 0.000 1.169 98 A CA 1.140 53.164 52.037 -0.022 0.000 0.635 98 A CB 0.008 19.039 19.000 0.052 0.000 0.810 98 A HN 0.467 nan 8.150 nan 0.000 0.445 99 M N -1.297 117.984 119.600 -0.531 0.000 2.311 99 M HA 0.289 4.815 4.480 0.077 0.000 0.325 99 M C 0.296 176.307 176.300 -0.481 0.000 1.061 99 M CA -0.603 54.263 55.300 -0.723 0.000 0.957 99 M CB 2.112 33.806 32.600 -1.511 0.000 1.646 99 M HN -0.068 nan 8.290 nan 0.000 0.434 100 K N 1.418 121.627 120.400 -0.318 0.000 2.089 100 K HA -0.236 4.131 4.320 0.077 0.000 0.210 100 K C 1.921 178.381 176.600 -0.234 0.000 1.048 100 K CA 2.145 58.296 56.287 -0.226 0.000 0.926 100 K CB -0.162 32.242 32.500 -0.160 0.000 0.714 100 K HN 0.731 nan 8.250 nan 0.000 0.448 101 Q N -1.020 118.624 119.800 -0.261 0.000 2.291 101 Q HA -0.167 4.219 4.340 0.077 0.000 0.206 101 Q C 0.964 176.976 176.000 0.020 0.000 0.976 101 Q CA 1.253 56.974 55.803 -0.137 0.000 0.875 101 Q CB -0.285 28.385 28.738 -0.113 0.000 0.927 101 Q HN 0.345 nan 8.270 nan 0.000 0.450 102 W N 1.565 122.781 121.300 -0.140 0.000 3.003 102 W HA 0.217 4.922 4.660 0.075 0.000 0.257 102 W C 0.079 176.368 176.519 -0.384 0.000 1.308 102 W CA -0.354 56.894 57.345 -0.161 0.000 1.529 102 W CB 0.019 29.430 29.460 -0.082 0.000 1.115 102 W HN 0.199 nan 8.180 nan 0.000 0.659 103 E N 1.934 121.887 120.200 -0.412 0.000 1.979 103 E HA 0.216 4.613 4.350 0.077 0.000 0.285 103 E C 0.282 176.183 176.600 -1.164 0.000 1.188 103 E CA 0.021 55.665 56.400 -1.260 0.000 1.214 103 E CB -0.239 28.820 29.700 -1.068 0.000 1.210 103 E HN 0.177 nan 8.360 nan 0.000 0.477 104 R N -0.142 119.964 120.500 -0.656 0.000 2.765 104 R HA 0.254 4.641 4.340 0.077 0.000 0.277 104 R C -1.519 174.858 176.300 0.130 0.000 1.028 104 R CA -1.059 54.977 56.100 -0.107 0.000 0.860 104 R CB 0.516 30.779 30.300 -0.062 0.000 1.270 104 R HN -0.130 nan 8.270 nan 0.000 0.484 105 D N 1.027 121.558 120.400 0.219 0.000 2.382 105 D HA 0.348 5.034 4.640 0.077 0.000 0.240 105 D C -0.215 176.189 176.300 0.173 0.000 1.146 105 D CA 0.327 54.456 54.000 0.214 0.000 0.897 105 D CB 0.842 41.748 40.800 0.176 0.000 1.197 105 D HN 0.299 nan 8.370 nan 0.000 0.432 106 L N 0.670 122.021 121.223 0.215 0.000 2.409 106 L HA 0.345 4.731 4.340 0.077 0.000 0.262 106 L C 0.739 177.790 176.870 0.303 0.000 0.992 106 L CA -0.774 54.207 54.840 0.235 0.000 0.817 106 L CB 2.267 44.463 42.059 0.229 0.000 1.350 106 L HN 0.410 nan 8.230 nan 0.000 0.411 107 T N -1.724 112.978 114.554 0.247 0.000 2.852 107 T HA 0.278 4.675 4.350 0.077 0.000 0.281 107 T C 0.793 175.725 174.700 0.386 0.000 0.993 107 T CA -0.639 61.605 62.100 0.240 0.000 0.933 107 T CB 1.069 70.028 68.868 0.152 0.000 1.187 107 T HN 0.384 nan 8.240 nan 0.000 0.559 108 L N 0.524 121.965 121.223 0.363 0.000 1.976 108 L HA 0.096 4.482 4.340 0.077 0.000 0.209 108 L C 2.939 179.953 176.870 0.240 0.000 1.071 108 L CA 1.794 56.853 54.840 0.365 0.000 0.746 108 L CB -1.185 41.035 42.059 0.268 0.000 0.890 108 L HN 0.836 nan 8.230 nan 0.000 0.432 109 R N -0.737 119.871 120.500 0.180 0.000 2.113 109 R HA -0.195 4.192 4.340 0.077 0.000 0.244 109 R C 2.143 178.530 176.300 0.145 0.000 1.142 109 R CA 1.738 57.923 56.100 0.142 0.000 0.953 109 R CB -0.916 29.449 30.300 0.108 0.000 0.860 109 R HN 0.575 nan 8.270 nan 0.000 0.438 110 G N -0.162 108.731 108.800 0.155 0.000 2.491 110 G HA2 -0.316 3.690 3.960 0.077 0.000 0.218 110 G HA3 -0.316 3.690 3.960 0.077 0.000 0.218 110 G C 1.488 176.480 174.900 0.153 0.000 1.180 110 G CA 0.934 46.122 45.100 0.148 0.000 0.774 110 G HN 0.517 nan 8.290 nan 0.000 0.562 111 A N -0.031 122.887 122.820 0.164 0.000 2.067 111 A HA 0.206 4.573 4.320 0.077 0.000 0.219 111 A C 2.335 180.043 177.584 0.207 0.000 1.158 111 A CA 1.004 53.125 52.037 0.139 0.000 0.661 111 A CB -0.208 18.777 19.000 -0.025 0.000 0.801 111 A HN 0.420 nan 8.150 nan 0.000 0.452 112 I N -1.250 119.434 120.570 0.190 0.000 2.585 112 I HA -0.130 4.087 4.170 0.077 0.000 0.254 112 I C 2.531 178.690 176.117 0.070 0.000 1.129 112 I CA 0.503 61.842 61.300 0.064 0.000 1.455 112 I CB -0.161 37.889 38.000 0.082 0.000 1.111 112 I HN 0.234 nan 8.210 nan 0.000 0.433 113 Q N 0.570 120.436 119.800 0.109 0.000 2.016 113 Q HA -0.126 4.260 4.340 0.077 0.000 0.200 113 Q C 2.373 178.458 176.000 0.143 0.000 0.978 113 Q CA 1.904 57.776 55.803 0.115 0.000 0.833 113 Q CB -0.738 28.062 28.738 0.104 0.000 0.895 113 Q HN 0.536 nan 8.270 nan 0.000 0.427 114 V N -1.710 118.311 119.914 0.177 0.000 3.510 114 V HA 0.092 4.258 4.120 0.077 0.000 0.270 114 V C 0.895 177.229 176.094 0.400 0.000 1.201 114 V CA 0.823 63.287 62.300 0.273 0.000 1.166 114 V CB -0.382 31.645 31.823 0.340 0.000 0.825 114 V HN 0.350 nan 8.190 nan 0.000 0.484 115 S N 0.157 115.990 115.700 0.221 0.000 3.797 115 S HA -0.188 4.328 4.470 0.077 0.000 0.374 115 S C 0.477 175.064 174.600 -0.022 0.000 0.970 115 S CA 0.360 58.643 58.200 0.138 0.000 1.177 115 S CB -1.703 61.639 63.200 0.236 0.000 0.891 115 S HN 2.238 nan 8.310 nan 0.000 0.491 116 A N 1.928 124.561 122.820 -0.311 0.000 2.545 116 A HA 0.497 4.864 4.320 0.077 0.000 0.297 116 A C 1.457 178.550 177.584 -0.818 0.000 1.340 116 A CA 0.280 51.645 52.037 -1.121 0.000 1.016 116 A CB 0.132 18.736 19.000 -0.660 0.000 1.122 116 A HN 0.917 nan 8.150 nan 0.000 0.537 117 V N 4.620 123.853 119.914 -1.134 0.000 2.252 117 V HA -0.185 3.981 4.120 0.077 0.000 0.249 117 V C 0.068 175.978 176.094 -0.307 0.000 1.056 117 V CA 2.747 64.742 62.300 -0.509 0.000 1.022 117 V CB -1.238 30.382 31.823 -0.338 0.000 0.641 117 V HN 0.772 nan 8.190 nan 0.000 0.445 118 P HA -0.072 nan 4.420 nan 0.000 0.218 118 P C 1.859 179.088 177.300 -0.119 0.000 1.149 118 P CA 1.252 64.268 63.100 -0.140 0.000 0.817 118 P CB -0.007 31.664 31.700 -0.049 0.000 0.785 119 V N -0.872 118.923 119.914 -0.197 0.000 2.307 119 V HA -0.189 3.978 4.120 0.077 0.000 0.245 119 V C 2.452 178.339 176.094 -0.346 0.000 1.045 119 V CA 1.749 63.885 62.300 -0.272 0.000 1.024 119 V CB -1.398 30.182 31.823 -0.404 0.000 0.651 119 V HN -0.072 nan 8.190 nan 0.000 0.449 120 F N -0.069 119.713 119.950 -0.279 0.000 2.259 120 F HA -0.114 4.455 4.527 0.071 0.000 0.298 120 F C 2.606 178.365 175.800 -0.067 0.000 1.088 120 F CA 1.308 59.201 58.000 -0.178 0.000 1.358 120 F CB -0.294 38.619 39.000 -0.145 0.000 1.040 120 F HN 0.118 nan 8.300 nan 0.000 0.505 121 Q N -0.211 119.635 119.800 0.076 0.000 2.084 121 Q HA -0.298 4.089 4.340 0.077 0.000 0.202 121 Q C 2.182 178.191 176.000 0.014 0.000 0.978 121 Q CA 1.786 57.613 55.803 0.040 0.000 0.844 121 Q CB -0.268 28.466 28.738 -0.006 0.000 0.898 121 Q HN 0.368 nan 8.270 nan 0.000 0.426 122 Q N 1.061 120.849 119.800 -0.021 0.000 2.084 122 Q HA -0.162 4.224 4.340 0.077 0.000 0.202 122 Q C 1.684 177.675 176.000 -0.016 0.000 0.978 122 Q CA 1.611 57.403 55.803 -0.018 0.000 0.844 122 Q CB -0.234 28.491 28.738 -0.021 0.000 0.898 122 Q HN 0.449 nan 8.270 nan 0.000 0.426 123 I N 0.457 120.987 120.570 -0.066 0.000 2.252 123 I HA -0.215 4.002 4.170 0.077 0.000 0.245 123 I C 2.384 178.522 176.117 0.035 0.000 1.102 123 I CA 0.904 62.169 61.300 -0.059 0.000 1.385 123 I CB -0.731 37.146 38.000 -0.205 0.000 1.064 123 I HN 0.323 nan 8.210 nan 0.000 0.414 124 A N 1.231 124.119 122.820 0.114 0.000 1.917 124 A HA -0.235 4.131 4.320 0.077 0.000 0.219 124 A C 2.433 180.113 177.584 0.159 0.000 1.182 124 A CA 1.792 53.968 52.037 0.230 0.000 0.633 124 A CB -0.622 18.594 19.000 0.359 0.000 0.819 124 A HN 0.372 nan 8.150 nan 0.000 0.448 125 R N -0.678 119.872 120.500 0.084 0.000 2.119 125 R HA -0.035 4.351 4.340 0.077 0.000 0.222 125 R C 1.902 178.232 176.300 0.050 0.000 1.088 125 R CA 1.239 57.372 56.100 0.055 0.000 0.984 125 R CB -0.214 30.101 30.300 0.024 0.000 0.884 125 R HN 0.660 nan 8.270 nan 0.000 0.447 126 E N 0.318 120.543 120.200 0.043 0.000 2.285 126 E HA -0.071 4.325 4.350 0.077 0.000 0.194 126 E C 1.911 178.536 176.600 0.042 0.000 0.997 126 E CA 0.621 57.042 56.400 0.035 0.000 0.845 126 E CB 0.244 29.959 29.700 0.025 0.000 0.782 126 E HN 0.081 nan 8.360 nan 0.000 0.491 127 V N 0.525 120.472 119.914 0.055 0.000 2.379 127 V HA -0.046 4.120 4.120 0.077 0.000 0.245 127 V C 1.075 177.218 176.094 0.082 0.000 1.044 127 V CA 1.303 63.640 62.300 0.061 0.000 1.036 127 V CB -0.632 31.228 31.823 0.061 0.000 0.664 127 V HN 0.487 nan 8.190 nan 0.000 0.453 128 G N -0.452 108.407 108.800 0.099 0.000 2.705 128 G HA2 -0.174 3.832 3.960 0.077 0.000 0.686 128 G HA3 -0.174 3.832 3.960 0.077 0.000 0.686 128 G C 0.181 175.156 174.900 0.125 0.000 1.285 128 G CA 0.101 45.259 45.100 0.096 0.000 0.800 128 G HN 0.238 nan 8.290 nan 0.000 0.611 129 E N -0.330 119.942 120.200 0.121 0.000 2.085 129 E HA -0.134 4.263 4.350 0.077 0.000 0.194 129 E C 2.741 179.392 176.600 0.084 0.000 0.994 129 E CA 1.627 58.108 56.400 0.136 0.000 0.801 129 E CB -0.065 29.700 29.700 0.108 0.000 0.743 129 E HN 0.434 nan 8.360 nan 0.000 0.453 130 V N 0.868 120.817 119.914 0.058 0.000 2.233 130 V HA -0.288 3.878 4.120 0.077 0.000 0.247 130 V C 2.256 178.365 176.094 0.024 0.000 1.050 130 V CA 2.053 64.371 62.300 0.031 0.000 1.010 130 V CB -0.353 31.484 31.823 0.023 0.000 0.637 130 V HN 0.175 nan 8.190 nan 0.000 0.444 131 R N -1.316 119.217 120.500 0.056 0.000 2.189 131 R HA -0.040 4.346 4.340 0.077 0.000 0.218 131 R C 2.080 178.452 176.300 0.121 0.000 1.074 131 R CA 1.080 57.238 56.100 0.096 0.000 0.991 131 R CB -0.340 30.053 30.300 0.156 0.000 0.883 131 R HN 0.364 nan 8.270 nan 0.000 0.457 132 M N 0.417 120.060 119.600 0.072 0.000 2.175 132 M HA -0.126 4.400 4.480 0.077 0.000 0.264 132 M C 1.914 178.176 176.300 -0.063 0.000 1.063 132 M CA 1.662 56.967 55.300 0.008 0.000 1.119 132 M CB 0.031 32.646 32.600 0.026 0.000 1.377 132 M HN -0.003 nan 8.290 nan 0.000 0.415 133 Q N -0.133 119.643 119.800 -0.041 0.000 2.084 133 Q HA -0.227 4.159 4.340 0.077 0.000 0.202 133 Q C 2.146 178.079 176.000 -0.112 0.000 0.978 133 Q CA 1.613 57.376 55.803 -0.067 0.000 0.844 133 Q CB -0.398 28.318 28.738 -0.036 0.000 0.898 133 Q HN 0.598 nan 8.270 nan 0.000 0.426 134 K N -0.097 120.227 120.400 -0.125 0.000 1.978 134 K HA -0.204 4.163 4.320 0.077 0.000 0.214 134 K C 2.033 178.405 176.600 -0.380 0.000 1.049 134 K CA 1.695 57.834 56.287 -0.247 0.000 0.939 134 K CB -0.259 32.058 32.500 -0.306 0.000 0.721 134 K HN 0.105 nan 8.250 nan 0.000 0.441 135 Y N 1.035 121.131 120.300 -0.339 0.000 2.242 135 Y HA -0.112 4.486 4.550 0.080 0.000 0.291 135 Y C 2.098 177.401 175.900 -0.996 0.000 1.137 135 Y CA 0.951 58.615 58.100 -0.727 0.000 1.181 135 Y CB -0.092 37.902 38.460 -0.777 0.000 0.989 135 Y HN 0.068 nan 8.280 nan 0.000 0.527 136 L N -0.087 120.877 121.223 -0.432 0.000 2.201 136 L HA -0.213 4.173 4.340 0.077 0.000 0.212 136 L C 2.355 179.155 176.870 -0.118 0.000 1.105 136 L CA 1.416 56.096 54.840 -0.267 0.000 0.775 136 L CB -0.383 41.593 42.059 -0.138 0.000 0.913 136 L HN 0.160 nan 8.230 nan 0.000 0.440 137 K N 0.816 121.134 120.400 -0.135 0.000 2.103 137 K HA -0.136 4.230 4.320 0.077 0.000 0.204 137 K C 1.968 178.558 176.600 -0.016 0.000 1.052 137 K CA 1.327 57.575 56.287 -0.064 0.000 0.945 137 K CB 0.098 32.549 32.500 -0.082 0.000 0.722 137 K HN 0.084 nan 8.250 nan 0.000 0.443 138 K N -0.804 119.564 120.400 -0.054 0.000 2.296 138 K HA 0.006 4.373 4.320 0.077 0.000 0.200 138 K C 0.995 177.836 176.600 0.403 0.000 1.048 138 K CA 0.538 56.886 56.287 0.101 0.000 0.966 138 K CB 0.097 32.627 32.500 0.050 0.000 0.754 138 K HN 0.111 nan 8.250 nan 0.000 0.466 139 F N 0.831 120.854 119.950 0.122 0.000 2.776 139 F HA 0.154 4.730 4.527 0.082 0.000 0.300 139 F C 0.722 176.632 175.800 0.183 0.000 1.116 139 F CA -0.503 57.625 58.000 0.214 0.000 1.375 139 F CB -0.468 38.702 39.000 0.284 0.000 1.109 139 F HN -0.206 nan 8.300 nan 0.000 0.585 140 S N -0.135 115.727 115.700 0.269 0.000 3.581 140 S HA -0.304 4.212 4.470 0.077 0.000 0.354 140 S C -0.046 174.626 174.600 0.119 0.000 1.059 140 S CA 0.174 58.461 58.200 0.144 0.000 1.060 140 S CB -2.678 60.584 63.200 0.103 0.000 0.908 140 S HN 0.461 nan 8.310 nan 0.000 0.475 141 Y N 2.533 122.831 120.300 -0.003 0.000 2.531 141 Y HA 0.428 5.024 4.550 0.076 0.000 0.347 141 Y C 1.216 177.059 175.900 -0.095 0.000 1.024 141 Y CA 1.300 59.317 58.100 -0.137 0.000 1.306 141 Y CB -0.130 38.184 38.460 -0.242 0.000 1.149 141 Y HN 0.655 nan 8.280 nan 0.000 0.527 142 G N 4.983 113.566 108.800 -0.362 0.000 2.598 142 G HA2 -0.428 3.578 3.960 0.077 0.000 0.269 142 G HA3 -0.428 3.578 3.960 0.077 0.000 0.269 142 G C 0.670 175.515 174.900 -0.092 0.000 1.289 142 G CA 0.251 45.211 45.100 -0.234 0.000 0.926 142 G HN 1.005 nan 8.290 nan 0.000 0.567 143 N N 0.600 119.261 118.700 -0.065 0.000 2.571 143 N HA -0.054 4.732 4.740 0.077 0.000 0.189 143 N C 1.359 176.855 175.510 -0.023 0.000 1.154 143 N CA 1.590 54.617 53.050 -0.038 0.000 0.907 143 N CB -0.178 38.290 38.487 -0.033 0.000 0.977 143 N HN 1.058 nan 8.380 nan 0.000 0.449 144 Q N -2.023 117.768 119.800 -0.015 0.000 2.284 144 Q HA -0.293 4.093 4.340 0.077 0.000 0.205 144 Q C -0.695 175.291 176.000 -0.022 0.000 0.682 144 Q CA 1.388 57.185 55.803 -0.009 0.000 1.401 144 Q CB -2.049 26.682 28.738 -0.012 0.000 1.643 144 Q HN 0.718 nan 8.270 nan 0.000 0.717 145 N N 1.225 119.916 118.700 -0.016 0.000 2.401 145 N HA 0.286 5.072 4.740 0.077 0.000 0.255 145 N C 0.457 175.973 175.510 0.010 0.000 1.110 145 N CA 0.060 53.108 53.050 -0.004 0.000 0.949 145 N CB 0.466 38.953 38.487 -0.001 0.000 1.110 145 N HN 0.398 nan 8.380 nan 0.000 0.490 146 I N 0.474 121.064 120.570 0.033 0.000 4.018 146 I HA 0.315 4.531 4.170 0.077 0.000 0.337 146 I C 0.407 176.631 176.117 0.178 0.000 1.327 146 I CA -0.686 60.686 61.300 0.121 0.000 1.100 146 I CB -0.259 37.800 38.000 0.099 0.000 1.025 146 I HN 0.368 nan 8.210 nan 0.000 0.396 147 S N 0.818 116.571 115.700 0.089 0.000 2.592 147 S HA 0.549 5.065 4.470 0.077 0.000 0.256 147 S C 1.245 175.871 174.600 0.044 0.000 1.369 147 S CA 0.220 58.457 58.200 0.061 0.000 0.984 147 S CB 0.694 63.914 63.200 0.034 0.000 0.919 147 S HN 0.938 nan 8.310 nan 0.000 0.576 148 G N 0.581 109.393 108.800 0.020 0.000 4.677 148 G HA2 0.064 4.070 3.960 0.077 0.000 0.215 148 G HA3 0.064 4.070 3.960 0.077 0.000 0.215 148 G C 0.285 175.170 174.900 -0.026 0.000 1.506 148 G CA 0.098 45.196 45.100 -0.003 0.000 1.016 148 G HN 1.938 nan 8.290 nan 0.000 0.653 149 G N -0.735 108.028 108.800 -0.061 0.000 2.683 149 G HA2 0.663 4.670 3.960 0.077 0.000 0.299 149 G HA3 0.663 4.670 3.960 0.077 0.000 0.299 149 G C 0.691 175.466 174.900 -0.209 0.000 1.432 149 G CA 0.270 45.300 45.100 -0.117 0.000 0.978 149 G HN 1.310 nan 8.290 nan 0.000 0.513 150 I N 1.449 121.934 120.570 -0.141 0.000 2.285 150 I HA -0.242 3.975 4.170 0.077 0.000 0.254 150 I C 1.375 177.268 176.117 -0.373 0.000 1.093 150 I CA 2.699 63.925 61.300 -0.124 0.000 1.368 150 I CB 0.333 38.305 38.000 -0.046 0.000 1.054 150 I HN 0.560 nan 8.210 nan 0.000 0.435 151 D N -0.864 119.178 120.400 -0.598 0.000 2.563 151 D HA -0.022 4.665 4.640 0.077 0.000 0.256 151 D C 1.177 176.977 176.300 -0.833 0.000 1.400 151 D CA 0.178 53.682 54.000 -0.827 0.000 0.800 151 D CB -0.567 40.072 40.800 -0.269 0.000 1.145 151 D HN 0.608 nan 8.370 nan 0.000 0.501 152 K N 0.832 120.772 120.400 -0.766 0.000 2.367 152 K HA 0.065 4.431 4.320 0.077 0.000 0.194 152 K C 1.268 177.686 176.600 -0.303 0.000 1.027 152 K CA -0.173 55.878 56.287 -0.394 0.000 1.075 152 K CB -0.636 31.736 32.500 -0.213 0.000 0.845 152 K HN -0.042 nan 8.250 nan 0.000 0.529 153 F N 1.758 121.618 119.950 -0.150 0.000 2.271 153 F HA -0.002 4.571 4.527 0.077 0.000 0.302 153 F C 1.849 177.425 175.800 -0.374 0.000 1.063 153 F CA 0.819 58.671 58.000 -0.246 0.000 1.362 153 F CB -1.608 37.219 39.000 -0.287 0.000 1.060 153 F HN 0.066 nan 8.300 nan 0.000 0.521 154 G N 1.057 109.833 108.800 -0.040 0.000 2.425 154 G HA2 -0.006 4.001 3.960 0.077 0.000 0.213 154 G HA3 -0.006 4.001 3.960 0.077 0.000 0.213 154 G C 1.642 176.552 174.900 0.017 0.000 1.201 154 G CA 0.869 45.883 45.100 -0.143 0.000 0.799 154 G HN 0.420 nan 8.290 nan 0.000 0.534 155 L N -1.023 120.218 121.223 0.029 0.000 2.127 155 L HA 0.288 4.674 4.340 0.077 0.000 0.203 155 L C 1.504 178.390 176.870 0.026 0.000 1.080 155 L CA 0.831 55.698 54.840 0.044 0.000 0.768 155 L CB 0.203 42.283 42.059 0.035 0.000 0.924 155 L HN 0.033 nan 8.230 nan 0.000 0.444 156 E N -0.135 120.067 120.200 0.003 0.000 3.918 156 E HA 0.244 4.640 4.350 0.077 0.000 0.183 156 E C 0.043 176.640 176.600 -0.006 0.000 1.021 156 E CA 0.044 56.445 56.400 0.003 0.000 1.431 156 E CB 1.113 30.809 29.700 -0.007 0.000 1.140 156 E HN 0.278 nan 8.360 nan 0.000 0.435 157 G N 0.016 108.816 108.800 -0.000 0.000 3.134 157 G HA2 0.121 4.128 3.960 0.077 0.000 0.158 157 G HA3 0.121 4.128 3.960 0.077 0.000 0.158 157 G C 0.730 175.645 174.900 0.025 0.000 1.334 157 G CA 0.126 45.228 45.100 0.002 0.000 1.001 157 G HN -0.027 nan 8.290 nan 0.000 0.600 158 Q N -1.188 118.635 119.800 0.039 0.000 2.378 158 Q HA 0.202 4.588 4.340 0.077 0.000 0.229 158 Q C 0.453 176.469 176.000 0.027 0.000 0.882 158 Q CA -0.420 55.403 55.803 0.033 0.000 0.936 158 Q CB 0.672 29.429 28.738 0.032 0.000 1.092 158 Q HN 0.266 nan 8.270 nan 0.000 0.535 159 L N 2.194 123.432 121.223 0.024 0.000 2.499 159 L HA 0.040 4.426 4.340 0.077 0.000 0.273 159 L C -0.402 176.472 176.870 0.006 0.000 1.195 159 L CA 0.816 55.648 54.840 -0.014 0.000 0.882 159 L CB 0.250 42.245 42.059 -0.106 0.000 1.133 159 L HN -0.082 nan 8.230 nan 0.000 0.483 160 R N 5.028 125.530 120.500 0.003 0.000 2.725 160 R HA 0.713 5.099 4.340 0.077 0.000 0.277 160 R C -1.446 174.834 176.300 -0.033 0.000 0.987 160 R CA -0.728 55.388 56.100 0.026 0.000 0.901 160 R CB 2.103 32.423 30.300 0.033 0.000 1.207 160 R HN 0.688 nan 8.270 nan 0.000 0.463 161 I N 0.740 121.303 120.570 -0.011 0.000 2.752 161 I HA 0.356 4.573 4.170 0.077 0.000 0.295 161 I C -0.624 175.535 176.117 0.069 0.000 1.219 161 I CA -0.412 60.813 61.300 -0.125 0.000 1.030 161 I CB 2.284 40.003 38.000 -0.469 0.000 1.259 161 I HN 0.735 nan 8.210 nan 0.000 0.423 162 S N 4.745 120.464 115.700 0.032 0.000 2.624 162 S HA 0.501 5.017 4.470 0.077 0.000 0.263 162 S C 1.144 175.917 174.600 0.289 0.000 1.287 162 S CA 0.452 58.749 58.200 0.162 0.000 0.990 162 S CB 1.698 64.928 63.200 0.051 0.000 0.950 162 S HN 0.814 nan 8.310 nan 0.000 0.561 163 A N 1.929 124.997 122.820 0.413 0.000 1.855 163 A HA 0.036 4.403 4.320 0.077 0.000 0.215 163 A C 2.287 179.988 177.584 0.196 0.000 1.191 163 A CA 1.716 54.011 52.037 0.431 0.000 0.613 163 A CB -1.491 17.739 19.000 0.383 0.000 0.829 163 A HN 0.875 nan 8.150 nan 0.000 0.442 164 V N 0.964 120.955 119.914 0.129 0.000 2.370 164 V HA -0.362 3.804 4.120 0.077 0.000 0.252 164 V C 2.337 178.445 176.094 0.024 0.000 1.068 164 V CA 2.452 64.790 62.300 0.064 0.000 1.061 164 V CB -1.275 30.573 31.823 0.041 0.000 0.656 164 V HN 0.777 nan 8.190 nan 0.000 0.455 165 N N -0.967 117.735 118.700 0.003 0.000 2.142 165 N HA -0.194 4.593 4.740 0.077 0.000 0.186 165 N C 2.017 177.500 175.510 -0.045 0.000 1.023 165 N CA 0.863 53.883 53.050 -0.050 0.000 0.852 165 N CB 0.013 38.426 38.487 -0.123 0.000 0.998 165 N HN 0.474 nan 8.380 nan 0.000 0.424 166 Q N 0.613 120.374 119.800 -0.064 0.000 1.967 166 Q HA -0.184 4.203 4.340 0.077 0.000 0.210 166 Q C 2.275 178.322 176.000 0.078 0.000 1.005 166 Q CA 1.467 57.265 55.803 -0.008 0.000 0.862 166 Q CB -0.894 27.820 28.738 -0.040 0.000 0.939 166 Q HN 0.294 nan 8.270 nan 0.000 0.417 167 V N 1.154 121.091 119.914 0.039 0.000 2.278 167 V HA -0.317 3.849 4.120 0.077 0.000 0.251 167 V C 2.362 178.360 176.094 -0.160 0.000 1.062 167 V CA 2.354 64.639 62.300 -0.025 0.000 1.038 167 V CB -0.576 31.257 31.823 0.017 0.000 0.646 167 V HN 0.412 nan 8.190 nan 0.000 0.447 168 E N -0.651 119.492 120.200 -0.095 0.000 2.033 168 E HA -0.279 4.117 4.350 0.077 0.000 0.199 168 E C 1.945 178.473 176.600 -0.119 0.000 1.011 168 E CA 2.118 58.446 56.400 -0.121 0.000 0.815 168 E CB -0.398 29.279 29.700 -0.039 0.000 0.755 168 E HN 0.546 nan 8.360 nan 0.000 0.451 169 F N 0.813 120.676 119.950 -0.144 0.000 2.065 169 F HA -0.213 4.364 4.527 0.083 0.000 0.298 169 F C 1.819 177.514 175.800 -0.175 0.000 1.112 169 F CA 1.630 59.571 58.000 -0.098 0.000 1.212 169 F CB -0.396 38.627 39.000 0.038 0.000 0.975 169 F HN 0.033 nan 8.300 nan 0.000 0.476 170 L N 0.010 121.060 121.223 -0.289 0.000 2.131 170 L HA -0.197 4.189 4.340 0.077 0.000 0.210 170 L C 2.521 178.979 176.870 -0.687 0.000 1.092 170 L CA 1.682 56.285 54.840 -0.395 0.000 0.759 170 L CB -0.814 41.243 42.059 -0.004 0.000 0.903 170 L HN 0.298 nan 8.230 nan 0.000 0.435 171 E N 0.022 119.672 120.200 -0.917 0.000 2.051 171 E HA -0.201 4.196 4.350 0.077 0.000 0.192 171 E C 2.205 178.430 176.600 -0.626 0.000 0.991 171 E CA 1.503 57.172 56.400 -1.219 0.000 0.799 171 E CB 0.127 29.177 29.700 -1.084 0.000 0.748 171 E HN 0.366 nan 8.360 nan 0.000 0.449 172 S N 0.600 116.004 115.700 -0.494 0.000 2.423 172 S HA -0.132 4.384 4.470 0.077 0.000 0.231 172 S C 1.704 176.056 174.600 -0.414 0.000 1.014 172 S CA 0.599 58.577 58.200 -0.370 0.000 0.965 172 S CB -0.144 62.880 63.200 -0.293 0.000 0.785 172 S HN 0.231 nan 8.310 nan 0.000 0.495 173 L N 0.643 121.531 121.223 -0.557 0.000 2.049 173 L HA 0.068 4.455 4.340 0.077 0.000 0.203 173 L C 1.949 178.579 176.870 -0.399 0.000 1.074 173 L CA 1.647 56.176 54.840 -0.519 0.000 0.749 173 L CB -1.109 40.590 42.059 -0.600 0.000 0.907 173 L HN 0.350 nan 8.230 nan 0.000 0.439 174 Y N 0.143 120.046 120.300 -0.661 0.000 2.114 174 Y HA -0.250 4.349 4.550 0.082 0.000 0.282 174 Y C 1.910 177.616 175.900 -0.323 0.000 1.165 174 Y CA 2.136 59.881 58.100 -0.591 0.000 1.148 174 Y CB -0.201 37.842 38.460 -0.696 0.000 0.972 174 Y HN 0.213 nan 8.280 nan 0.000 0.504 175 L N 0.963 122.146 121.223 -0.066 0.000 2.612 175 L HA 0.005 4.391 4.340 0.077 0.000 0.230 175 L C 0.186 176.966 176.870 -0.149 0.000 1.140 175 L CA 0.342 55.141 54.840 -0.068 0.000 0.896 175 L CB -0.553 41.498 42.059 -0.014 0.000 1.065 175 L HN 0.319 nan 8.230 nan 0.000 0.447 176 N N 0.735 119.315 118.700 -0.201 0.000 2.735 176 N HA -0.214 4.572 4.740 0.077 0.000 0.248 176 N C 0.578 176.001 175.510 -0.145 0.000 1.083 176 N CA 0.808 53.752 53.050 -0.177 0.000 0.703 176 N CB -0.907 37.492 38.487 -0.145 0.000 1.005 176 N HN 0.510 nan 8.380 nan 0.000 0.550 177 K N 0.028 120.329 120.400 -0.165 0.000 2.374 177 K HA 0.236 4.603 4.320 0.077 0.000 0.196 177 K C 0.984 177.514 176.600 -0.117 0.000 1.023 177 K CA 0.062 56.274 56.287 -0.124 0.000 1.103 177 K CB 0.499 32.925 32.500 -0.124 0.000 0.848 177 K HN 0.220 nan 8.250 nan 0.000 0.528 178 L N 0.656 121.776 121.223 -0.172 0.000 2.475 178 L HA 0.063 4.449 4.340 0.077 0.000 0.253 178 L C 0.739 177.594 176.870 -0.025 0.000 1.198 178 L CA -0.118 54.615 54.840 -0.179 0.000 0.814 178 L CB 0.916 42.699 42.059 -0.459 0.000 1.134 178 L HN -0.070 nan 8.230 nan 0.000 0.478 179 S N 1.303 117.083 115.700 0.133 0.000 3.456 179 S HA 0.428 4.944 4.470 0.077 0.000 0.229 179 S C -0.040 174.747 174.600 0.311 0.000 1.416 179 S CA -0.288 58.045 58.200 0.223 0.000 1.197 179 S CB -0.527 62.835 63.200 0.269 0.000 1.201 179 S HN 0.570 nan 8.310 nan 0.000 0.479 180 A N 1.426 124.343 122.820 0.161 0.000 2.520 180 A HA 0.705 5.071 4.320 0.077 0.000 0.298 180 A C 0.183 177.792 177.584 0.040 0.000 1.051 180 A CA -0.877 51.248 52.037 0.147 0.000 0.690 180 A CB 0.859 19.933 19.000 0.123 0.000 1.281 180 A HN 0.455 nan 8.150 nan 0.000 0.402 181 S N 1.482 117.207 115.700 0.041 0.000 2.554 181 S HA 0.018 4.535 4.470 0.077 0.000 0.290 181 S C 1.068 175.654 174.600 -0.024 0.000 1.309 181 S CA 0.729 58.934 58.200 0.008 0.000 1.047 181 S CB 0.595 63.801 63.200 0.010 0.000 0.828 181 S HN 0.838 nan 8.310 nan 0.000 0.509 182 K N 1.614 121.994 120.400 -0.034 0.000 2.057 182 K HA -0.203 4.163 4.320 0.077 0.000 0.207 182 K C 2.334 178.904 176.600 -0.050 0.000 1.049 182 K CA 1.889 58.144 56.287 -0.053 0.000 0.931 182 K CB -0.368 32.102 32.500 -0.051 0.000 0.714 182 K HN 0.959 nan 8.250 nan 0.000 0.440 183 E N 0.217 120.396 120.200 -0.036 0.000 2.077 183 E HA -0.226 4.170 4.350 0.077 0.000 0.193 183 E C 1.533 178.111 176.600 -0.036 0.000 0.989 183 E CA 1.348 57.727 56.400 -0.034 0.000 0.800 183 E CB -0.284 29.400 29.700 -0.027 0.000 0.746 183 E HN 0.210 nan 8.360 nan 0.000 0.452 184 N N 0.941 119.621 118.700 -0.034 0.000 2.166 184 N HA -0.147 4.639 4.740 0.077 0.000 0.186 184 N C 1.894 177.381 175.510 -0.040 0.000 1.019 184 N CA 1.405 54.435 53.050 -0.033 0.000 0.856 184 N CB -0.254 38.217 38.487 -0.028 0.000 0.993 184 N HN 0.402 nan 8.380 nan 0.000 0.426 185 Q N 0.154 119.918 119.800 -0.060 0.000 2.124 185 Q HA -0.019 4.367 4.340 0.077 0.000 0.202 185 Q C 2.053 178.016 176.000 -0.060 0.000 0.977 185 Q CA 0.835 56.585 55.803 -0.088 0.000 0.850 185 Q CB -0.063 28.597 28.738 -0.129 0.000 0.901 185 Q HN 0.368 nan 8.270 nan 0.000 0.429 186 L N -0.076 121.118 121.223 -0.049 0.000 2.131 186 L HA -0.140 4.247 4.340 0.077 0.000 0.206 186 L C 2.218 179.090 176.870 0.004 0.000 1.087 186 L CA 0.633 55.456 54.840 -0.028 0.000 0.767 186 L CB -0.280 41.759 42.059 -0.034 0.000 0.917 186 L HN 0.179 nan 8.230 nan 0.000 0.441 187 I N -0.665 119.902 120.570 -0.006 0.000 2.091 187 I HA -0.327 3.889 4.170 0.077 0.000 0.239 187 I C 2.393 178.533 176.117 0.038 0.000 1.061 187 I CA 1.507 62.809 61.300 0.003 0.000 1.317 187 I CB -0.406 37.582 38.000 -0.020 0.000 1.031 187 I HN -0.004 nan 8.210 nan 0.000 0.401 188 V N 0.405 120.343 119.914 0.039 0.000 2.515 188 V HA -0.264 3.903 4.120 0.077 0.000 0.250 188 V C 2.391 178.547 176.094 0.104 0.000 1.058 188 V CA 1.657 63.999 62.300 0.070 0.000 1.064 188 V CB -0.751 31.105 31.823 0.055 0.000 0.675 188 V HN 0.367 nan 8.190 nan 0.000 0.461 189 K N 0.128 120.591 120.400 0.105 0.000 2.063 189 K HA -0.276 4.091 4.320 0.077 0.000 0.208 189 K C 2.243 178.981 176.600 0.230 0.000 1.048 189 K CA 2.055 58.449 56.287 0.178 0.000 0.928 189 K CB -0.116 32.460 32.500 0.126 0.000 0.713 189 K HN 0.671 nan 8.250 nan 0.000 0.442 190 E N 0.720 121.014 120.200 0.157 0.000 2.072 190 E HA -0.140 4.256 4.350 0.077 0.000 0.191 190 E C 1.793 178.455 176.600 0.103 0.000 0.985 190 E CA 1.106 57.588 56.400 0.137 0.000 0.801 190 E CB -0.116 29.638 29.700 0.089 0.000 0.750 190 E HN 0.255 nan 8.360 nan 0.000 0.452 191 A N 0.699 123.579 122.820 0.101 0.000 2.084 191 A HA -0.136 4.231 4.320 0.077 0.000 0.221 191 A C 2.076 179.711 177.584 0.085 0.000 1.161 191 A CA 1.298 53.393 52.037 0.098 0.000 0.653 191 A CB -0.533 18.536 19.000 0.116 0.000 0.802 191 A HN 0.391 nan 8.150 nan 0.000 0.457 192 L N -0.474 120.806 121.223 0.094 0.000 2.529 192 L HA 0.076 4.462 4.340 0.077 0.000 0.223 192 L C 0.224 177.059 176.870 -0.058 0.000 1.113 192 L CA -0.360 54.510 54.840 0.050 0.000 0.861 192 L CB 0.141 42.232 42.059 0.054 0.000 1.012 192 L HN 0.049 nan 8.230 nan 0.000 0.461 193 V N 1.163 121.006 119.914 -0.117 0.000 2.539 193 V HA -0.112 4.054 4.120 0.077 0.000 0.300 193 V C 1.482 177.486 176.094 -0.150 0.000 1.019 193 V CA 1.396 63.501 62.300 -0.325 0.000 1.160 193 V CB 0.420 32.096 31.823 -0.245 0.000 0.901 193 V HN 0.522 nan 8.190 nan 0.000 0.481 194 T N 0.629 115.102 114.554 -0.134 0.000 2.955 194 T HA 0.257 4.654 4.350 0.077 0.000 0.251 194 T C 0.323 175.034 174.700 0.019 0.000 1.002 194 T CA 0.014 62.112 62.100 -0.003 0.000 0.970 194 T CB 0.527 69.455 68.868 0.100 0.000 1.091 194 T HN 0.640 nan 8.240 nan 0.000 0.495 195 E N 0.226 120.424 120.200 -0.003 0.000 2.311 195 E HA 0.606 5.003 4.350 0.077 0.000 0.281 195 E C -1.981 174.597 176.600 -0.038 0.000 0.905 195 E CA -0.855 55.560 56.400 0.025 0.000 0.778 195 E CB 2.080 31.860 29.700 0.133 0.000 1.240 195 E HN 0.364 nan 8.360 nan 0.000 0.410 196 A N 2.695 125.455 122.820 -0.100 0.000 2.343 196 A HA 0.909 5.275 4.320 0.077 0.000 0.316 196 A C -1.068 176.345 177.584 -0.284 0.000 1.104 196 A CA -0.012 51.914 52.037 -0.186 0.000 0.768 196 A CB 1.596 20.520 19.000 -0.126 0.000 1.213 196 A HN 0.624 nan 8.150 nan 0.000 0.456 197 A N 2.754 125.279 122.820 -0.493 0.000 2.485 197 A HA 0.891 5.257 4.320 0.077 0.000 0.292 197 A C -2.316 175.072 177.584 -0.326 0.000 1.147 197 A CA -1.524 50.218 52.037 -0.492 0.000 0.750 197 A CB 0.520 18.972 19.000 -0.912 0.000 1.331 197 A HN 0.450 nan 8.150 nan 0.000 0.419 198 P HA -0.073 nan 4.420 nan 0.000 0.216 198 P C 0.518 177.776 177.300 -0.070 0.000 1.153 198 P CA 1.536 64.576 63.100 -0.100 0.000 0.848 198 P CB 0.194 31.860 31.700 -0.055 0.000 0.787 199 E N -1.699 118.465 120.200 -0.060 0.000 2.371 199 E HA 0.015 4.411 4.350 0.077 0.000 0.194 199 E C 0.313 177.018 176.600 0.174 0.000 1.012 199 E CA 0.503 56.946 56.400 0.071 0.000 0.860 199 E CB -0.497 29.292 29.700 0.149 0.000 0.811 199 E HN 0.494 nan 8.360 nan 0.000 0.502 200 Y N -2.296 118.031 120.300 0.045 0.000 2.656 200 Y HA 0.634 5.232 4.550 0.079 0.000 0.334 200 Y C -1.668 174.260 175.900 0.047 0.000 1.179 200 Y CA -1.931 56.205 58.100 0.061 0.000 1.050 200 Y CB 0.745 39.245 38.460 0.067 0.000 1.308 200 Y HN -0.142 nan 8.280 nan 0.000 0.456 201 L N 1.673 123.061 121.223 0.275 0.000 2.371 201 L HA 0.911 5.297 4.340 0.077 0.000 0.262 201 L C -1.659 175.323 176.870 0.187 0.000 1.006 201 L CA -0.894 54.028 54.840 0.136 0.000 0.818 201 L CB 2.485 44.598 42.059 0.090 0.000 1.354 201 L HN 0.693 nan 8.230 nan 0.000 0.415 202 V N 3.194 123.092 119.914 -0.027 0.000 2.638 202 V HA 0.556 4.722 4.120 0.077 0.000 0.306 202 V C -0.996 174.821 176.094 -0.460 0.000 1.052 202 V CA -0.625 61.629 62.300 -0.077 0.000 0.885 202 V CB 1.706 33.597 31.823 0.114 0.000 0.999 202 V HN 0.702 nan 8.190 nan 0.000 0.424 203 H N 2.854 121.594 119.070 -0.551 0.000 2.609 203 H HA 0.771 5.337 4.556 0.018 0.000 0.344 203 H C -0.447 174.508 175.328 -0.623 0.000 1.040 203 H CA -0.345 55.247 56.048 -0.760 0.000 1.216 203 H CB 2.356 31.108 29.762 -1.683 0.000 1.529 203 H HN 0.791 nan 8.280 nan 0.000 0.519 204 S N 2.352 117.912 115.700 -0.233 0.000 2.615 204 S HA 0.575 5.091 4.470 0.077 0.000 0.269 204 S C -1.191 173.421 174.600 0.020 0.000 1.161 204 S CA -1.085 57.007 58.200 -0.180 0.000 0.817 204 S CB 3.292 66.393 63.200 -0.165 0.000 1.131 204 S HN 0.479 nan 8.310 nan 0.000 0.467 205 K N 0.783 121.232 120.400 0.082 0.000 2.435 205 K HA 0.727 5.093 4.320 0.077 0.000 0.251 205 K C -0.532 176.312 176.600 0.406 0.000 0.954 205 K CA -0.107 56.303 56.287 0.205 0.000 0.820 205 K CB 2.050 34.626 32.500 0.127 0.000 1.292 205 K HN 1.017 nan 8.250 nan 0.000 0.436 206 T N -0.765 114.040 114.554 0.418 0.000 2.934 206 T HA 0.834 5.231 4.350 0.077 0.000 0.283 206 T C 0.176 175.114 174.700 0.396 0.000 1.005 206 T CA -0.620 61.769 62.100 0.481 0.000 1.041 206 T CB 1.473 70.549 68.868 0.345 0.000 1.042 206 T HN 0.576 nan 8.240 nan 0.000 0.505 207 G N 0.438 109.534 108.800 0.494 0.000 2.620 207 G HA2 0.644 4.651 3.960 0.077 0.000 0.301 207 G HA3 0.644 4.651 3.960 0.077 0.000 0.301 207 G C -2.033 173.218 174.900 0.584 0.000 1.347 207 G CA -0.778 44.621 45.100 0.498 0.000 0.971 207 G HN 0.745 nan 8.290 nan 0.000 0.488 208 F N 1.831 121.955 119.950 0.290 0.000 2.881 208 F HA 0.393 4.966 4.527 0.076 0.000 0.348 208 F C 0.820 176.731 175.800 0.184 0.000 1.240 208 F CA -1.080 57.050 58.000 0.215 0.000 1.130 208 F CB 1.587 40.686 39.000 0.165 0.000 1.417 208 F HN 0.524 nan 8.300 nan 0.000 0.585 209 S N 3.007 118.647 115.700 -0.100 0.000 2.478 209 S HA 0.651 5.167 4.470 0.077 0.000 0.222 209 S C 0.863 175.221 174.600 -0.403 0.000 1.008 209 S CA 0.517 58.626 58.200 -0.152 0.000 0.928 209 S CB -0.042 63.169 63.200 0.018 0.000 0.781 209 S HN 1.878 nan 8.310 nan 0.000 0.518 210 G N -0.328 107.945 108.800 -0.878 0.000 2.346 210 G HA2 0.323 4.329 3.960 0.077 0.000 0.294 210 G HA3 0.323 4.329 3.960 0.077 0.000 0.294 210 G C -1.067 173.639 174.900 -0.323 0.000 1.294 210 G CA -0.259 44.434 45.100 -0.679 0.000 0.962 210 G HN 0.848 nan 8.290 nan 0.000 0.508 211 V N -0.799 119.075 119.914 -0.067 0.000 3.204 211 V HA 0.983 5.149 4.120 0.077 0.000 0.308 211 V C 1.273 177.398 176.094 0.052 0.000 1.324 211 V CA 1.211 63.572 62.300 0.102 0.000 1.042 211 V CB 1.281 33.228 31.823 0.207 0.000 1.167 211 V HN 3.100 nan 8.190 nan 0.000 0.478 212 G N 0.355 109.192 108.800 0.061 0.000 2.888 212 G HA2 -0.091 3.915 3.960 0.077 0.000 0.441 212 G HA3 -0.091 3.915 3.960 0.077 0.000 0.441 212 G C 0.250 175.169 174.900 0.033 0.000 1.461 212 G CA 0.742 45.865 45.100 0.039 0.000 0.897 212 G HN 1.854 nan 8.290 nan 0.000 0.547 213 T N -3.635 110.934 114.554 0.026 0.000 3.463 213 T HA 0.498 4.894 4.350 0.077 0.000 0.203 213 T C 0.798 175.510 174.700 0.019 0.000 0.955 213 T CA 0.878 62.992 62.100 0.023 0.000 1.230 213 T CB 0.002 68.883 68.868 0.022 0.000 1.392 213 T HN 1.641 nan 8.240 nan 0.000 0.361 214 E N 1.647 121.856 120.200 0.017 0.000 2.252 214 E HA -0.220 4.176 4.350 0.077 0.000 0.218 214 E C 0.316 176.924 176.600 0.015 0.000 1.253 214 E CA 0.231 56.639 56.400 0.014 0.000 0.705 214 E CB -1.842 27.865 29.700 0.013 0.000 1.172 214 E HN 0.565 nan 8.360 nan 0.000 0.369 215 S N -2.191 113.518 115.700 0.015 0.000 1.356 215 S HA -0.207 4.309 4.470 0.077 0.000 0.247 215 S C 0.168 174.780 174.600 0.021 0.000 0.644 215 S CA 1.420 59.630 58.200 0.016 0.000 1.137 215 S CB -0.536 62.673 63.200 0.015 0.000 1.260 215 S HN 0.492 nan 8.310 nan 0.000 0.500 216 N N 3.610 122.324 118.700 0.023 0.000 2.439 216 N HA 0.441 5.227 4.740 0.077 0.000 0.249 216 N C -2.670 172.859 175.510 0.031 0.000 1.003 216 N CA -0.949 52.119 53.050 0.030 0.000 0.942 216 N CB 1.018 39.524 38.487 0.032 0.000 1.115 216 N HN 0.408 nan 8.380 nan 0.000 0.505 217 P HA 0.244 nan 4.420 nan 0.000 0.282 217 P C 0.423 177.742 177.300 0.033 0.000 1.259 217 P CA -0.337 62.782 63.100 0.031 0.000 0.826 217 P CB 1.015 32.728 31.700 0.023 0.000 1.064 218 G N -0.210 108.615 108.800 0.042 0.000 2.616 218 G HA2 0.438 4.444 3.960 0.077 0.000 0.268 218 G HA3 0.438 4.444 3.960 0.077 0.000 0.268 218 G C -0.841 174.073 174.900 0.023 0.000 1.213 218 G CA -0.417 44.709 45.100 0.044 0.000 0.926 218 G HN 0.467 nan 8.290 nan 0.000 0.523 219 V N -0.759 119.172 119.914 0.029 0.000 2.864 219 V HA 0.831 4.997 4.120 0.077 0.000 0.314 219 V C -0.345 175.815 176.094 0.110 0.000 1.073 219 V CA -0.263 61.981 62.300 -0.094 0.000 0.956 219 V CB 1.882 33.561 31.823 -0.240 0.000 1.023 219 V HN 1.375 nan 8.190 nan 0.000 0.435 220 A N 4.941 127.749 122.820 -0.020 0.000 2.402 220 A HA 0.751 5.117 4.320 0.077 0.000 0.291 220 A C -1.640 176.026 177.584 0.136 0.000 1.051 220 A CA -0.513 51.648 52.037 0.206 0.000 0.716 220 A CB 0.812 19.919 19.000 0.178 0.000 1.223 220 A HN 0.833 nan 8.150 nan 0.000 0.425 221 W N 0.699 122.221 121.300 0.370 0.000 2.578 221 W HA 0.702 5.409 4.660 0.078 0.000 0.353 221 W C -0.552 176.328 176.519 0.601 0.000 1.088 221 W CA 0.110 57.733 57.345 0.462 0.000 1.235 221 W CB 1.557 31.233 29.460 0.360 0.000 1.362 221 W HN 0.692 nan 8.180 nan 0.000 0.592 222 W N 3.550 125.313 121.300 0.772 0.000 2.934 222 W HA 0.521 5.226 4.660 0.075 0.000 0.333 222 W C -1.675 175.246 176.519 0.670 0.000 1.035 222 W CA -1.600 56.091 57.345 0.576 0.000 1.256 222 W CB 0.885 30.569 29.460 0.372 0.000 1.306 222 W HN 0.228 nan 8.180 nan 0.000 0.430 223 V N 4.798 124.826 119.914 0.189 0.000 2.531 223 V HA 1.081 5.247 4.120 0.077 0.000 0.301 223 V C -0.168 175.561 176.094 -0.608 0.000 1.034 223 V CA -0.008 62.206 62.300 -0.143 0.000 0.865 223 V CB 0.952 32.805 31.823 0.049 0.000 0.995 223 V HN 0.977 nan 8.190 nan 0.000 0.424 224 G N 3.729 111.668 108.800 -1.435 0.000 2.554 224 G HA2 0.717 4.723 3.960 0.077 0.000 0.306 224 G HA3 0.717 4.723 3.960 0.077 0.000 0.306 224 G C -1.859 172.419 174.900 -1.035 0.000 1.320 224 G CA -0.184 44.246 45.100 -1.117 0.000 0.800 224 G HN 1.870 nan 8.290 nan 0.000 0.481 225 W N -1.125 119.924 121.300 -0.417 0.000 3.062 225 W HA 0.796 5.497 4.660 0.068 0.000 0.336 225 W C -1.716 174.849 176.519 0.077 0.000 1.224 225 W CA -1.456 55.778 57.345 -0.186 0.000 1.159 225 W CB 1.494 30.724 29.460 -0.383 0.000 1.454 225 W HN 0.465 nan 8.180 nan 0.000 0.569 226 V N 1.961 122.048 119.914 0.289 0.000 2.531 226 V HA 0.312 4.478 4.120 0.077 0.000 0.301 226 V C -0.726 175.531 176.094 0.272 0.000 1.034 226 V CA -0.995 61.458 62.300 0.256 0.000 0.865 226 V CB 1.654 33.617 31.823 0.233 0.000 0.995 226 V HN 0.630 nan 8.190 nan 0.000 0.424 227 E N 4.121 124.504 120.200 0.305 0.000 2.035 227 E HA 0.367 4.763 4.350 0.077 0.000 0.271 227 E C -0.623 176.136 176.600 0.265 0.000 0.953 227 E CA -0.536 56.029 56.400 0.274 0.000 0.777 227 E CB 1.256 31.158 29.700 0.338 0.000 1.104 227 E HN 0.261 nan 8.360 nan 0.000 0.408 228 K N 4.341 124.875 120.400 0.223 0.000 2.394 228 K HA 0.136 4.503 4.320 0.077 0.000 0.260 228 K C 0.051 176.751 176.600 0.165 0.000 0.967 228 K CA -0.143 56.283 56.287 0.233 0.000 0.855 228 K CB 0.685 33.337 32.500 0.254 0.000 1.101 228 K HN 0.564 nan 8.250 nan 0.000 0.433 229 E N 0.353 120.640 120.200 0.146 0.000 3.304 229 E HA -0.339 4.058 4.350 0.077 0.000 0.365 229 E C 0.606 177.256 176.600 0.083 0.000 1.512 229 E CA 1.809 58.271 56.400 0.103 0.000 1.642 229 E CB -1.039 28.716 29.700 0.093 0.000 1.738 229 E HN 0.643 nan 8.360 nan 0.000 0.483 230 T N 0.455 115.045 114.554 0.060 0.000 3.088 230 T HA -0.011 4.386 4.350 0.077 0.000 0.259 230 T C 0.525 175.228 174.700 0.006 0.000 1.122 230 T CA 1.448 63.572 62.100 0.040 0.000 1.095 230 T CB 0.047 68.934 68.868 0.031 0.000 0.930 230 T HN 0.231 nan 8.240 nan 0.000 0.508 231 E N 0.345 120.534 120.200 -0.019 0.000 2.267 231 E HA 0.561 4.957 4.350 0.077 0.000 0.258 231 E C -1.216 175.252 176.600 -0.221 0.000 1.074 231 E CA -0.704 55.601 56.400 -0.159 0.000 0.915 231 E CB 1.771 31.345 29.700 -0.210 0.000 1.186 231 E HN 0.025 nan 8.360 nan 0.000 0.439 232 V N 2.622 122.240 119.914 -0.493 0.000 2.789 232 V HA 0.442 4.609 4.120 0.077 0.000 0.300 232 V C -2.114 173.515 176.094 -0.775 0.000 1.184 232 V CA -0.518 61.474 62.300 -0.515 0.000 0.930 232 V CB 0.994 32.486 31.823 -0.552 0.000 1.041 232 V HN 0.659 nan 8.190 nan 0.000 0.430 233 Y N 6.419 126.572 120.300 -0.245 0.000 2.334 233 Y HA 0.680 5.274 4.550 0.074 0.000 0.336 233 Y C -0.141 175.680 175.900 -0.131 0.000 0.960 233 Y CA -0.763 57.269 58.100 -0.114 0.000 1.164 233 Y CB 1.503 39.994 38.460 0.053 0.000 1.155 233 Y HN 0.612 nan 8.280 nan 0.000 0.478 234 F N 4.822 124.884 119.950 0.185 0.000 2.396 234 F HA 0.464 5.036 4.527 0.076 0.000 0.343 234 F C -0.161 175.735 175.800 0.161 0.000 1.104 234 F CA -0.915 57.155 58.000 0.116 0.000 1.161 234 F CB 0.487 39.454 39.000 -0.055 0.000 1.146 234 F HN 0.322 nan 8.300 nan 0.000 0.522 235 F N 0.724 120.779 119.950 0.176 0.000 2.588 235 F HA 0.931 5.502 4.527 0.074 0.000 0.310 235 F C -1.101 174.721 175.800 0.036 0.000 1.082 235 F CA -1.600 56.359 58.000 -0.068 0.000 0.929 235 F CB 1.153 40.018 39.000 -0.225 0.000 1.254 235 F HN 0.564 nan 8.300 nan 0.000 0.455 236 A N 3.035 125.946 122.820 0.153 0.000 2.386 236 A HA 0.855 5.222 4.320 0.077 0.000 0.311 236 A C -2.202 175.724 177.584 0.569 0.000 1.068 236 A CA -0.658 51.598 52.037 0.365 0.000 0.743 236 A CB 1.443 20.648 19.000 0.340 0.000 1.258 236 A HN 1.048 nan 8.150 nan 0.000 0.429 237 F N 2.508 122.843 119.950 0.642 0.000 2.581 237 F HA 0.660 5.234 4.527 0.078 0.000 0.311 237 F C -0.880 175.087 175.800 0.278 0.000 1.113 237 F CA -0.725 57.627 58.000 0.585 0.000 0.935 237 F CB 1.942 41.438 39.000 0.828 0.000 1.232 237 F HN 0.805 nan 8.300 nan 0.000 0.445 238 N N 4.970 123.228 118.700 -0.736 0.000 2.525 238 N HA 0.781 5.568 4.740 0.077 0.000 0.270 238 N C -1.537 173.330 175.510 -1.072 0.000 1.321 238 N CA -0.840 51.593 53.050 -1.029 0.000 0.797 238 N CB 2.139 39.620 38.487 -1.676 0.000 1.529 238 N HN 0.795 nan 8.380 nan 0.000 0.491 239 M N -1.921 117.277 119.600 -0.671 0.000 2.622 239 M HA 0.607 5.134 4.480 0.077 0.000 0.276 239 M C -1.952 174.158 176.300 -0.316 0.000 1.265 239 M CA -0.874 54.181 55.300 -0.408 0.000 0.850 239 M CB 2.075 34.632 32.600 -0.073 0.000 1.720 239 M HN 0.168 nan 8.290 nan 0.000 0.465 240 D N 2.194 122.469 120.400 -0.208 0.000 2.249 240 D HA 0.578 5.265 4.640 0.077 0.000 0.246 240 D C -1.246 175.035 176.300 -0.032 0.000 1.114 240 D CA 0.073 53.995 54.000 -0.130 0.000 0.854 240 D CB 1.975 42.717 40.800 -0.097 0.000 1.132 240 D HN 0.706 nan 8.370 nan 0.000 0.461 241 I N 1.339 121.919 120.570 0.016 0.000 2.418 241 I HA 0.224 4.441 4.170 0.077 0.000 0.287 241 I C -0.464 175.706 176.117 0.087 0.000 1.008 241 I CA -0.535 60.810 61.300 0.074 0.000 1.104 241 I CB 1.261 39.350 38.000 0.148 0.000 1.264 241 I HN 0.179 nan 8.210 nan 0.000 0.438 242 D N 4.458 124.896 120.400 0.065 0.000 2.498 242 D HA 0.079 4.765 4.640 0.077 0.000 0.223 242 D C 0.077 176.413 176.300 0.061 0.000 1.125 242 D CA -0.088 53.947 54.000 0.059 0.000 0.835 242 D CB 0.169 40.991 40.800 0.037 0.000 1.086 242 D HN 0.419 nan 8.370 nan 0.000 0.510 243 N N 0.905 119.639 118.700 0.057 0.000 2.354 243 N HA 0.076 4.863 4.740 0.077 0.000 0.287 243 N C -0.070 175.467 175.510 0.045 0.000 1.016 243 N CA -0.185 52.892 53.050 0.045 0.000 0.871 243 N CB 1.808 40.309 38.487 0.023 0.000 1.299 243 N HN -0.181 nan 8.380 nan 0.000 0.482 244 E N 0.920 121.155 120.200 0.058 0.000 2.267 244 E HA -0.185 4.212 4.350 0.077 0.000 0.197 244 E C 1.645 178.222 176.600 -0.038 0.000 0.998 244 E CA 1.692 58.121 56.400 0.047 0.000 0.830 244 E CB 0.177 29.922 29.700 0.075 0.000 0.751 244 E HN 0.747 nan 8.360 nan 0.000 0.491 245 S N 0.637 116.318 115.700 -0.031 0.000 2.425 245 S HA -0.020 4.496 4.470 0.077 0.000 0.225 245 S C 1.550 176.107 174.600 -0.073 0.000 1.024 245 S CA 0.312 58.481 58.200 -0.052 0.000 0.951 245 S CB 0.067 63.247 63.200 -0.034 0.000 0.796 245 S HN 0.040 nan 8.310 nan 0.000 0.498 246 K N 1.077 121.442 120.400 -0.059 0.000 2.589 246 K HA 0.182 4.549 4.320 0.077 0.000 0.192 246 K C 1.419 177.966 176.600 -0.089 0.000 1.029 246 K CA -0.016 56.237 56.287 -0.057 0.000 1.031 246 K CB -0.426 32.062 32.500 -0.019 0.000 0.821 246 K HN 0.310 nan 8.250 nan 0.000 0.502 247 L N 2.313 123.447 121.223 -0.150 0.000 1.989 247 L HA -0.106 4.280 4.340 0.077 0.000 0.211 247 L C -1.081 175.664 176.870 -0.208 0.000 1.071 247 L CA 1.860 56.558 54.840 -0.236 0.000 0.749 247 L CB -1.149 40.682 42.059 -0.381 0.000 0.890 247 L HN 0.052 nan 8.230 nan 0.000 0.431 248 P HA -0.157 nan 4.420 nan 0.000 0.222 248 P C 1.860 179.006 177.300 -0.257 0.000 1.142 248 P CA 1.225 64.189 63.100 -0.226 0.000 0.788 248 P CB -0.123 31.464 31.700 -0.189 0.000 0.767 249 L N -0.537 120.569 121.223 -0.195 0.000 2.456 249 L HA -0.097 4.289 4.340 0.077 0.000 0.224 249 L C 2.691 179.402 176.870 -0.265 0.000 1.148 249 L CA 0.818 55.541 54.840 -0.195 0.000 0.825 249 L CB -0.604 41.404 42.059 -0.086 0.000 0.937 249 L HN 0.062 nan 8.230 nan 0.000 0.450 250 R N 0.124 120.477 120.500 -0.245 0.000 2.092 250 R HA -0.174 4.213 4.340 0.077 0.000 0.231 250 R C 1.956 177.856 176.300 -0.665 0.000 1.119 250 R CA 1.255 57.146 56.100 -0.348 0.000 0.970 250 R CB -0.166 30.127 30.300 -0.012 0.000 0.864 250 R HN 0.151 nan 8.270 nan 0.000 0.440 251 K N 1.015 120.994 120.400 -0.700 0.000 2.044 251 K HA -0.013 4.353 4.320 0.077 0.000 0.204 251 K C 2.412 178.541 176.600 -0.786 0.000 1.045 251 K CA 1.607 57.236 56.287 -1.096 0.000 0.951 251 K CB 0.062 31.973 32.500 -0.982 0.000 0.738 251 K HN 0.306 nan 8.250 nan 0.000 0.443 252 S N 0.536 115.910 115.700 -0.544 0.000 2.368 252 S HA -0.103 4.413 4.470 0.077 0.000 0.224 252 S C 2.064 176.405 174.600 -0.431 0.000 1.029 252 S CA 0.940 58.888 58.200 -0.420 0.000 0.988 252 S CB -0.505 62.508 63.200 -0.312 0.000 0.838 252 S HN 0.201 nan 8.310 nan 0.000 0.462 253 I N 2.582 122.867 120.570 -0.474 0.000 2.113 253 I HA -0.063 4.153 4.170 0.077 0.000 0.238 253 I C -0.723 175.000 176.117 -0.657 0.000 1.070 253 I CA 1.147 62.136 61.300 -0.518 0.000 1.332 253 I CB -1.191 36.543 38.000 -0.443 0.000 1.044 253 I HN 0.267 nan 8.210 nan 0.000 0.402 254 P HA -0.144 nan 4.420 nan 0.000 0.216 254 P C 1.560 178.437 177.300 -0.705 0.000 1.150 254 P CA 1.594 64.095 63.100 -0.998 0.000 0.843 254 P CB -0.146 31.309 31.700 -0.407 0.000 0.787 255 T N -0.211 114.085 114.554 -0.430 0.000 2.595 255 T HA -0.175 4.221 4.350 0.077 0.000 0.264 255 T C 1.705 176.176 174.700 -0.381 0.000 1.058 255 T CA 1.335 63.235 62.100 -0.333 0.000 1.166 255 T CB -0.723 67.980 68.868 -0.275 0.000 0.863 255 T HN 0.177 nan 8.240 nan 0.000 0.415 256 K N 0.290 120.459 120.400 -0.384 0.000 2.189 256 K HA -0.127 4.240 4.320 0.077 0.000 0.207 256 K C 2.172 178.535 176.600 -0.395 0.000 1.046 256 K CA 1.323 57.402 56.287 -0.346 0.000 0.928 256 K CB -0.381 31.921 32.500 -0.330 0.000 0.720 256 K HN 0.394 nan 8.250 nan 0.000 0.458 257 I N 0.153 120.390 120.570 -0.556 0.000 2.277 257 I HA -0.236 3.980 4.170 0.077 0.000 0.243 257 I C 2.325 178.108 176.117 -0.557 0.000 1.094 257 I CA 0.893 61.782 61.300 -0.685 0.000 1.393 257 I CB -0.110 37.238 38.000 -1.087 0.000 1.078 257 I HN 0.156 nan 8.210 nan 0.000 0.417 258 M N 0.096 119.395 119.600 -0.501 0.000 2.117 258 M HA -0.222 4.305 4.480 0.077 0.000 0.262 258 M C 2.143 178.262 176.300 -0.303 0.000 1.065 258 M CA 1.814 56.894 55.300 -0.366 0.000 1.114 258 M CB -0.503 31.899 32.600 -0.330 0.000 1.361 258 M HN 0.193 nan 8.290 nan 0.000 0.408 259 E N 0.286 120.316 120.200 -0.283 0.000 2.058 259 E HA -0.182 4.214 4.350 0.077 0.000 0.194 259 E C 2.148 178.643 176.600 -0.176 0.000 0.997 259 E CA 1.857 58.127 56.400 -0.216 0.000 0.801 259 E CB -0.124 29.456 29.700 -0.199 0.000 0.746 259 E HN 0.574 nan 8.360 nan 0.000 0.450 260 S N 1.247 116.834 115.700 -0.189 0.000 2.356 260 S HA -0.157 4.359 4.470 0.077 0.000 0.223 260 S C 1.770 176.316 174.600 -0.090 0.000 1.032 260 S CA 0.864 58.987 58.200 -0.128 0.000 1.005 260 S CB -0.212 62.911 63.200 -0.128 0.000 0.867 260 S HN 0.138 nan 8.310 nan 0.000 0.449 261 E N 1.307 121.436 120.200 -0.118 0.000 2.409 261 E HA 0.076 4.472 4.350 0.077 0.000 0.198 261 E C 1.421 177.965 176.600 -0.094 0.000 1.024 261 E CA 0.736 57.098 56.400 -0.063 0.000 0.861 261 E CB -0.509 29.152 29.700 -0.064 0.000 0.788 261 E HN 0.839 nan 8.360 nan 0.000 0.521 262 G N 0.729 109.453 108.800 -0.127 0.000 2.134 262 G HA2 -0.252 3.754 3.960 0.077 0.000 0.209 262 G HA3 -0.252 3.754 3.960 0.077 0.000 0.209 262 G C 0.837 175.654 174.900 -0.139 0.000 0.993 262 G CA 0.336 45.373 45.100 -0.104 0.000 0.669 262 G HN 0.266 nan 8.290 nan 0.000 0.519 263 I N 0.321 120.752 120.570 -0.231 0.000 2.201 263 I HA 0.222 4.438 4.170 0.077 0.000 0.233 263 I C 1.894 177.873 176.117 -0.230 0.000 1.067 263 I CA 1.508 62.645 61.300 -0.273 0.000 1.354 263 I CB -0.217 37.522 38.000 -0.436 0.000 1.108 263 I HN 0.492 nan 8.210 nan 0.000 0.411 264 I N 0.000 120.397 120.570 -0.288 0.000 2.984 264 I HA 0.000 4.216 4.170 0.077 0.000 0.288 264 I CA 0.000 61.098 61.300 -0.336 0.000 1.566 264 I CB 0.000 37.681 38.000 -0.531 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494