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 1a0d_1_B DATA FIRST_RESID 1 DATA SEQUENCE PYFDNISTIA YEGPASKNPL AFKFYNPEEK VGDKTMEEHL RFSVAYWHTF DATA SEQUENCE TGDGSDPFGA GNMIRPWNKY SGMDLAKARV EAAFEFFEKL NIPFFCFHDV DATA SEQUENCE DIAPEGETLK ETYKNLDIIV DMIEEYMKTS KTKLLWNTAN LFTHPRFVHG DATA SEQUENCE AATSCNADVF AYAAAKVKKG LEIAKRLGAE NYVFWGGREG YETLLNTDMK DATA SEQUENCE LELDNLARFL HMAVDYAKEI GFDGQFLIEP KPKEPTKHQY DFDVATALAF DATA SEQUENCE LQTYGLKDYF KFNIEANHAT LAGHTFEHEL RVARIHGMLG SVDANQGDML DATA SEQUENCE LGWDTDEFPT DLYSTTLAMY EILKNGGLGR GGLNFDAKVR RGSFEPEDLF DATA SEQUENCE YAHIAGMDSF AVGLKVAHRL IEDRVFDEFI EERYKSYTEG IGREIVEGTA DATA SEQUENCE DFHKLEAHAL QLGEIQNQSG RQERLKTLLN QYLLEVC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.086 177.300 -0.357 0.000 1.155 1 P CA 0.000 62.980 63.100 -0.200 0.000 0.800 1 P CB 0.000 31.625 31.700 -0.124 0.000 0.726 2 Y N -1.080 119.198 120.300 -0.037 0.000 2.314 2 Y HA 0.364 4.914 4.550 0.000 0.000 0.294 2 Y C 0.755 176.396 175.900 -0.432 0.000 1.139 2 Y CA 0.498 58.447 58.100 -0.252 0.000 1.162 2 Y CB 0.050 38.304 38.460 -0.343 0.000 1.121 2 Y HN -0.133 nan 8.280 nan 0.000 0.529 3 F N 1.041 121.180 119.950 0.315 0.000 2.319 3 F HA 0.275 4.802 4.527 -0.000 0.000 0.356 3 F C 0.609 176.455 175.800 0.076 0.000 1.100 3 F CA -1.098 57.030 58.000 0.214 0.000 1.220 3 F CB 0.348 39.544 39.000 0.326 0.000 1.506 3 F HN 0.032 nan 8.300 nan 0.000 0.512 4 D N 0.460 120.936 120.400 0.125 0.000 2.183 4 D HA -0.138 4.502 4.640 0.001 0.000 0.205 4 D C 1.986 178.301 176.300 0.024 0.000 0.962 4 D CA 0.985 55.017 54.000 0.054 0.000 0.849 4 D CB 0.022 40.828 40.800 0.010 0.000 0.978 4 D HN 0.519 nan 8.370 nan 0.000 0.488 5 N N -0.112 118.601 118.700 0.022 0.000 2.069 5 N HA -0.140 4.601 4.740 0.001 0.000 0.191 5 N C 0.155 175.617 175.510 -0.080 0.000 1.031 5 N CA 0.516 53.552 53.050 -0.023 0.000 0.852 5 N CB 0.144 38.620 38.487 -0.017 0.000 1.018 5 N HN -0.071 nan 8.380 nan 0.000 0.423 6 I N 0.768 121.263 120.570 -0.126 0.000 2.471 6 I HA 0.025 4.196 4.170 0.001 0.000 0.286 6 I C 0.371 176.364 176.117 -0.208 0.000 1.079 6 I CA 0.399 61.510 61.300 -0.314 0.000 1.398 6 I CB 1.151 38.679 38.000 -0.786 0.000 1.403 6 I HN 0.032 nan 8.210 nan 0.000 0.530 7 S N 3.837 119.416 115.700 -0.200 0.000 2.690 7 S HA 0.376 4.846 4.470 0.001 0.000 0.291 7 S C 0.166 174.675 174.600 -0.150 0.000 1.138 7 S CA -0.627 57.500 58.200 -0.123 0.000 1.013 7 S CB 1.083 64.229 63.200 -0.089 0.000 1.053 7 S HN 0.723 nan 8.310 nan 0.000 0.539 8 T N 3.589 118.097 114.554 -0.077 0.000 2.849 8 T HA 0.082 4.433 4.350 0.001 0.000 0.289 8 T C 0.247 174.896 174.700 -0.086 0.000 1.010 8 T CA -0.260 61.807 62.100 -0.054 0.000 1.161 8 T CB -0.746 68.126 68.868 0.007 0.000 0.989 8 T HN 0.393 nan 8.240 nan 0.000 0.523 9 I N 4.785 125.285 120.570 -0.116 0.000 2.533 9 I HA 0.377 4.548 4.170 0.001 0.000 0.284 9 I C 0.863 176.921 176.117 -0.098 0.000 1.109 9 I CA -0.258 60.917 61.300 -0.208 0.000 1.412 9 I CB -0.226 37.548 38.000 -0.377 0.000 1.396 9 I HN 0.768 nan 8.210 nan 0.000 0.543 10 A N 6.808 129.570 122.820 -0.096 0.000 2.354 10 A HA 0.487 4.807 4.320 0.001 0.000 0.321 10 A C -1.047 176.637 177.584 0.167 0.000 1.125 10 A CA -0.613 51.474 52.037 0.083 0.000 0.799 10 A CB 0.990 20.015 19.000 0.043 0.000 1.293 10 A HN 0.566 nan 8.150 nan 0.000 0.452 11 Y N 0.792 121.230 120.300 0.228 0.000 2.480 11 Y HA 0.310 4.860 4.550 0.001 0.000 0.341 11 Y C 0.657 176.603 175.900 0.076 0.000 1.031 11 Y CA 0.399 58.633 58.100 0.222 0.000 1.295 11 Y CB 0.606 39.153 38.460 0.146 0.000 1.162 11 Y HN 0.795 nan 8.280 nan 0.000 0.523 12 E N 4.149 124.004 120.200 -0.574 0.000 2.526 12 E HA 0.297 4.648 4.350 0.001 0.000 0.208 12 E C 0.545 176.718 176.600 -0.713 0.000 0.997 12 E CA 0.287 56.353 56.400 -0.556 0.000 0.961 12 E CB 0.403 29.940 29.700 -0.271 0.000 1.030 12 E HN 1.010 nan 8.360 nan 0.000 0.483 13 G N 1.839 109.992 108.800 -1.077 0.000 2.730 13 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 13 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 13 G C -2.388 172.282 174.900 -0.384 0.000 1.343 13 G CA -0.762 43.980 45.100 -0.595 0.000 0.826 13 G HN -0.125 nan 8.290 nan 0.000 0.582 14 P HA 0.037 nan 4.420 nan 0.000 0.214 14 P C 1.285 178.472 177.300 -0.189 0.000 1.163 14 P CA 2.549 65.413 63.100 -0.393 0.000 0.889 14 P CB 0.115 31.671 31.700 -0.241 0.000 0.790 15 A N -0.554 122.187 122.820 -0.131 0.000 2.807 15 A HA 0.485 4.805 4.320 0.001 0.000 0.307 15 A C 0.083 177.604 177.584 -0.105 0.000 1.532 15 A CA 0.188 52.173 52.037 -0.086 0.000 1.215 15 A CB -0.700 18.266 19.000 -0.057 0.000 1.127 15 A HN 0.063 nan 8.150 nan 0.000 0.543 16 S N 1.002 116.639 115.700 -0.106 0.000 2.626 16 S HA 0.530 5.000 4.470 0.001 0.000 0.275 16 S C 0.381 174.933 174.600 -0.081 0.000 1.175 16 S CA 0.253 58.389 58.200 -0.106 0.000 0.982 16 S CB 0.978 64.089 63.200 -0.149 0.000 1.093 16 S HN 1.046 nan 8.310 nan 0.000 0.472 17 K N 2.995 123.355 120.400 -0.067 0.000 2.458 17 K HA 0.257 4.577 4.320 0.001 0.000 0.194 17 K C 0.382 176.946 176.600 -0.059 0.000 1.024 17 K CA 0.282 56.535 56.287 -0.056 0.000 1.108 17 K CB -0.693 31.779 32.500 -0.047 0.000 0.846 17 K HN 0.739 nan 8.250 nan 0.000 0.518 18 N N 1.811 120.471 118.700 -0.067 0.000 2.406 18 N HA 0.066 4.807 4.740 0.001 0.000 0.251 18 N C -1.785 173.691 175.510 -0.056 0.000 1.069 18 N CA -1.757 51.256 53.050 -0.063 0.000 0.947 18 N CB 1.482 39.924 38.487 -0.074 0.000 1.111 18 N HN 0.008 nan 8.380 nan 0.000 0.497 19 P HA -0.138 nan 4.420 nan 0.000 0.219 19 P C 0.505 177.843 177.300 0.062 0.000 1.146 19 P CA 1.046 64.120 63.100 -0.044 0.000 0.808 19 P CB 0.346 31.988 31.700 -0.097 0.000 0.779 20 L N -0.542 120.704 121.223 0.038 0.000 2.923 20 L HA 0.502 4.843 4.340 0.001 0.000 0.231 20 L C 0.446 177.219 176.870 -0.162 0.000 1.300 20 L CA -0.542 54.279 54.840 -0.032 0.000 1.184 20 L CB -0.196 41.809 42.059 -0.089 0.000 1.511 20 L HN -0.048 nan 8.230 nan 0.000 0.448 21 A N -0.534 122.183 122.820 -0.170 0.000 2.594 21 A HA 0.718 5.039 4.320 0.001 0.000 0.295 21 A C -1.194 176.288 177.584 -0.171 0.000 1.071 21 A CA -0.507 51.388 52.037 -0.237 0.000 0.685 21 A CB 0.937 19.849 19.000 -0.146 0.000 1.285 21 A HN 0.064 nan 8.150 nan 0.000 0.405 22 F N 1.079 121.103 119.950 0.123 0.000 2.467 22 F HA 0.405 4.933 4.527 0.002 0.000 0.362 22 F C 1.227 177.119 175.800 0.153 0.000 1.090 22 F CA -0.055 58.087 58.000 0.236 0.000 1.202 22 F CB 1.326 40.573 39.000 0.412 0.000 1.113 22 F HN 0.620 nan 8.300 nan 0.000 0.541 23 K N 1.750 122.324 120.400 0.290 0.000 2.284 23 K HA 0.170 4.490 4.320 0.001 0.000 0.198 23 K C 0.834 177.277 176.600 -0.261 0.000 1.048 23 K CA 0.922 57.144 56.287 -0.109 0.000 0.987 23 K CB 0.003 32.357 32.500 -0.244 0.000 0.800 23 K HN 0.537 nan 8.250 nan 0.000 0.486 24 F N -2.679 117.550 119.950 0.465 0.000 2.784 24 F HA 0.206 4.733 4.527 0.000 0.000 0.316 24 F C 0.040 175.987 175.800 0.246 0.000 1.026 24 F CA -0.796 57.419 58.000 0.359 0.000 1.188 24 F CB 0.193 39.339 39.000 0.244 0.000 0.999 24 F HN -0.208 nan 8.300 nan 0.000 0.605 25 Y N 3.269 123.750 120.300 0.301 0.000 2.539 25 Y HA 0.258 4.808 4.550 0.000 0.000 0.352 25 Y C -0.085 175.693 175.900 -0.202 0.000 1.004 25 Y CA -1.037 57.066 58.100 0.005 0.000 1.278 25 Y CB -0.187 38.176 38.460 -0.162 0.000 1.136 25 Y HN 0.067 nan 8.280 nan 0.000 0.528 26 N N 8.266 126.480 118.700 -0.810 0.000 2.626 26 N HA 0.250 4.990 4.740 0.001 0.000 0.242 26 N C -2.229 172.807 175.510 -0.789 0.000 1.005 26 N CA -2.097 50.377 53.050 -0.960 0.000 0.905 26 N CB 1.445 39.181 38.487 -1.253 0.000 1.128 26 N HN 0.340 nan 8.380 nan 0.000 0.512 27 P HA -0.249 nan 4.420 nan 0.000 0.220 27 P C 0.635 177.774 177.300 -0.267 0.000 1.155 27 P CA 1.501 64.256 63.100 -0.576 0.000 0.880 27 P CB 0.171 31.692 31.700 -0.298 0.000 0.790 28 E N -0.885 119.184 120.200 -0.217 0.000 2.498 28 E HA 0.028 4.378 4.350 0.001 0.000 0.203 28 E C 0.370 176.899 176.600 -0.117 0.000 1.013 28 E CA -0.113 56.213 56.400 -0.123 0.000 0.927 28 E CB -0.262 29.394 29.700 -0.073 0.000 1.012 28 E HN 0.302 nan 8.360 nan 0.000 0.482 29 E N 2.162 122.258 120.200 -0.174 0.000 2.384 29 E HA 0.037 4.388 4.350 0.001 0.000 0.266 29 E C -0.578 175.977 176.600 -0.075 0.000 1.012 29 E CA -0.076 56.245 56.400 -0.132 0.000 0.901 29 E CB 0.710 30.297 29.700 -0.189 0.000 0.967 29 E HN -0.017 nan 8.360 nan 0.000 0.435 30 K N 2.945 123.317 120.400 -0.047 0.000 2.234 30 K HA 0.270 4.590 4.320 0.001 0.000 0.282 30 K C -1.086 175.494 176.600 -0.033 0.000 1.039 30 K CA -0.547 55.725 56.287 -0.026 0.000 0.928 30 K CB 1.585 34.072 32.500 -0.022 0.000 1.039 30 K HN 0.286 nan 8.250 nan 0.000 0.470 31 V N 3.098 122.999 119.914 -0.022 0.000 2.340 31 V HA 0.320 4.440 4.120 0.001 0.000 0.277 31 V C 0.596 176.568 176.094 -0.203 0.000 1.017 31 V CA -0.072 62.124 62.300 -0.174 0.000 0.820 31 V CB 0.412 32.094 31.823 -0.235 0.000 1.028 31 V HN 1.179 nan 8.190 nan 0.000 0.436 32 G N 5.266 113.939 108.800 -0.212 0.000 2.509 32 G HA2 -0.250 3.711 3.960 0.001 0.000 0.259 32 G HA3 -0.250 3.711 3.960 0.001 0.000 0.259 32 G C 0.354 175.266 174.900 0.020 0.000 1.169 32 G CA 0.434 45.509 45.100 -0.041 0.000 0.953 32 G HN 0.835 nan 8.290 nan 0.000 0.563 33 D N 1.030 121.453 120.400 0.037 0.000 2.339 33 D HA 0.216 4.856 4.640 0.001 0.000 0.217 33 D C 0.801 177.066 176.300 -0.058 0.000 1.050 33 D CA 0.765 54.764 54.000 -0.002 0.000 0.856 33 D CB 0.246 41.048 40.800 0.003 0.000 0.922 33 D HN 0.602 nan 8.370 nan 0.000 0.518 34 K N 0.264 120.602 120.400 -0.103 0.000 2.385 34 K HA 0.377 4.698 4.320 0.001 0.000 0.248 34 K C -0.070 176.452 176.600 -0.130 0.000 0.955 34 K CA -0.669 55.467 56.287 -0.253 0.000 0.816 34 K CB 2.135 34.227 32.500 -0.681 0.000 1.250 34 K HN 0.056 nan 8.250 nan 0.000 0.434 35 T N -1.363 113.129 114.554 -0.102 0.000 2.828 35 T HA 0.155 4.505 4.350 0.001 0.000 0.290 35 T C 1.634 176.365 174.700 0.051 0.000 1.019 35 T CA -0.481 61.603 62.100 -0.027 0.000 1.031 35 T CB 0.563 69.400 68.868 -0.051 0.000 1.001 35 T HN 0.511 nan 8.240 nan 0.000 0.531 36 M N 0.145 119.778 119.600 0.056 0.000 2.144 36 M HA -0.141 4.339 4.480 0.001 0.000 0.260 36 M C 2.482 178.874 176.300 0.154 0.000 1.067 36 M CA 2.075 57.451 55.300 0.126 0.000 1.095 36 M CB -0.616 32.017 32.600 0.055 0.000 1.365 36 M HN 0.932 nan 8.290 nan 0.000 0.406 37 E N 0.764 121.015 120.200 0.085 0.000 2.077 37 E HA -0.202 4.148 4.350 0.001 0.000 0.193 37 E C 1.663 178.291 176.600 0.047 0.000 0.989 37 E CA 1.322 57.794 56.400 0.120 0.000 0.800 37 E CB 0.110 29.857 29.700 0.079 0.000 0.746 37 E HN 0.550 nan 8.360 nan 0.000 0.452 38 E N -0.881 119.317 120.200 -0.005 0.000 2.107 38 E HA -0.170 4.180 4.350 0.001 0.000 0.191 38 E C 1.987 178.545 176.600 -0.071 0.000 0.982 38 E CA 1.014 57.383 56.400 -0.051 0.000 0.809 38 E CB -0.129 29.494 29.700 -0.127 0.000 0.756 38 E HN 0.480 nan 8.360 nan 0.000 0.459 39 H N -0.130 118.916 119.070 -0.041 0.000 2.299 39 H HA -0.071 4.485 4.556 0.001 0.000 0.302 39 H C 1.753 177.007 175.328 -0.123 0.000 1.078 39 H CA 0.875 56.886 56.048 -0.061 0.000 1.323 39 H CB 0.273 30.005 29.762 -0.050 0.000 1.381 39 H HN 0.009 nan 8.280 nan 0.000 0.498 40 L N 0.264 121.435 121.223 -0.085 0.000 2.240 40 L HA 0.024 4.364 4.340 0.001 0.000 0.211 40 L C 0.605 177.182 176.870 -0.487 0.000 1.106 40 L CA 0.902 55.466 54.840 -0.459 0.000 0.793 40 L CB -0.528 40.915 42.059 -1.026 0.000 0.927 40 L HN 0.195 nan 8.230 nan 0.000 0.446 41 R N -0.519 119.858 120.500 -0.205 0.000 3.109 41 R HA -0.236 4.105 4.340 0.001 0.000 0.241 41 R C -0.579 175.773 176.300 0.088 0.000 0.882 41 R CA -0.044 56.093 56.100 0.062 0.000 0.604 41 R CB -2.038 28.287 30.300 0.041 0.000 1.040 41 R HN -0.024 nan 8.270 nan 0.000 0.480 42 F N 0.014 120.040 119.950 0.127 0.000 2.553 42 F HA 0.141 4.669 4.527 0.002 0.000 0.356 42 F C 1.291 177.196 175.800 0.175 0.000 1.142 42 F CA 0.216 58.254 58.000 0.063 0.000 1.322 42 F CB 1.093 40.161 39.000 0.115 0.000 1.126 42 F HN 0.136 nan 8.300 nan 0.000 0.599 43 S N 2.072 117.959 115.700 0.312 0.000 2.540 43 S HA 0.676 5.147 4.470 0.001 0.000 0.275 43 S C -1.398 173.329 174.600 0.211 0.000 1.123 43 S CA -0.769 57.553 58.200 0.204 0.000 0.907 43 S CB 1.389 64.593 63.200 0.008 0.000 1.081 43 S HN 0.773 nan 8.310 nan 0.000 0.476 44 V N 2.894 122.928 119.914 0.199 0.000 2.483 44 V HA 0.946 5.066 4.120 0.001 0.000 0.295 44 V C 0.154 176.246 176.094 -0.002 0.000 1.035 44 V CA -0.368 62.074 62.300 0.236 0.000 0.896 44 V CB 0.959 33.004 31.823 0.369 0.000 0.986 44 V HN 1.279 nan 8.190 nan 0.000 0.447 45 A N 4.600 127.248 122.820 -0.288 0.000 2.350 45 A HA 0.414 4.734 4.320 0.001 0.000 0.293 45 A C 0.377 177.589 177.584 -0.620 0.000 1.231 45 A CA -0.290 51.151 52.037 -0.993 0.000 0.883 45 A CB -0.272 17.739 19.000 -1.648 0.000 1.133 45 A HN 1.185 nan 8.150 nan 0.000 0.533 46 Y N 2.455 122.613 120.300 -0.237 0.000 2.128 46 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 46 Y C 1.928 177.926 175.900 0.163 0.000 1.154 46 Y CA 2.911 61.163 58.100 0.253 0.000 1.149 46 Y CB -0.382 38.401 38.460 0.540 0.000 0.976 46 Y HN 0.945 nan 8.280 nan 0.000 0.505 47 W N -0.747 120.788 121.300 0.392 0.000 2.311 47 W HA -0.295 4.366 4.660 0.001 0.000 0.326 47 W C 2.262 178.834 176.519 0.089 0.000 1.239 47 W CA 1.910 59.387 57.345 0.221 0.000 1.258 47 W CB -1.498 28.037 29.460 0.124 0.000 1.165 47 W HN -0.036 nan 8.180 nan 0.000 0.466 48 H N 0.268 119.327 119.070 -0.019 0.000 2.321 48 H HA -0.074 4.483 4.556 0.001 0.000 0.300 48 H C 2.198 177.440 175.328 -0.144 0.000 1.087 48 H CA 2.378 58.415 56.048 -0.018 0.000 1.319 48 H CB -1.074 28.618 29.762 -0.118 0.000 1.379 48 H HN 0.225 nan 8.280 nan 0.000 0.501 49 T N 0.495 114.870 114.554 -0.299 0.000 2.812 49 T HA -0.068 4.282 4.350 0.001 0.000 0.264 49 T C 1.406 175.584 174.700 -0.870 0.000 1.042 49 T CA 1.129 62.789 62.100 -0.734 0.000 1.140 49 T CB -0.142 67.952 68.868 -1.289 0.000 0.870 49 T HN 0.168 nan 8.240 nan 0.000 0.445 50 F N 0.673 120.489 119.950 -0.223 0.000 2.727 50 F HA 0.253 4.780 4.527 0.000 0.000 0.302 50 F C 2.390 178.193 175.800 0.005 0.000 1.107 50 F CA 0.177 57.987 58.000 -0.317 0.000 1.277 50 F CB -0.241 38.180 39.000 -0.965 0.000 1.079 50 F HN 0.174 nan 8.300 nan 0.000 0.594 51 T N -2.870 111.839 114.554 0.258 0.000 3.003 51 T HA 0.358 4.709 4.350 0.001 0.000 0.261 51 T C 1.167 176.036 174.700 0.282 0.000 1.003 51 T CA 0.186 62.471 62.100 0.307 0.000 0.917 51 T CB -0.327 68.736 68.868 0.326 0.000 1.084 51 T HN 0.069 nan 8.240 nan 0.000 0.522 52 G N 2.049 111.007 108.800 0.263 0.000 2.441 52 G HA2 0.394 4.354 3.960 0.001 0.000 0.243 52 G HA3 0.394 4.354 3.960 0.001 0.000 0.243 52 G C 0.288 175.314 174.900 0.210 0.000 1.281 52 G CA 0.058 45.311 45.100 0.255 0.000 0.854 52 G HN 0.471 nan 8.290 nan 0.000 0.560 53 D N -0.353 120.153 120.400 0.177 0.000 2.503 53 D HA 0.158 4.798 4.640 0.001 0.000 0.218 53 D C 1.482 177.847 176.300 0.110 0.000 1.183 53 D CA 0.452 54.531 54.000 0.132 0.000 0.827 53 D CB -0.141 40.727 40.800 0.114 0.000 1.034 53 D HN 1.041 nan 8.370 nan 0.000 0.510 54 G N 1.120 109.996 108.800 0.127 0.000 2.168 54 G HA2 -0.323 3.638 3.960 0.001 0.000 0.263 54 G HA3 -0.323 3.638 3.960 0.001 0.000 0.263 54 G C 0.507 175.463 174.900 0.094 0.000 0.977 54 G CA 0.664 45.833 45.100 0.116 0.000 0.659 54 G HN 0.809 nan 8.290 nan 0.000 0.533 55 S N -0.520 115.232 115.700 0.087 0.000 2.596 55 S HA 0.547 5.017 4.470 0.001 0.000 0.260 55 S C -0.143 174.497 174.600 0.066 0.000 1.336 55 S CA 0.319 58.557 58.200 0.063 0.000 0.993 55 S CB 2.330 65.561 63.200 0.051 0.000 0.923 55 S HN 0.649 nan 8.310 nan 0.000 0.567 56 D N -0.470 119.955 120.400 0.042 0.000 2.654 56 D HA 0.300 4.940 4.640 0.001 0.000 0.231 56 D C -2.481 173.805 176.300 -0.023 0.000 1.239 56 D CA -1.703 52.325 54.000 0.046 0.000 0.790 56 D CB 1.968 42.822 40.800 0.090 0.000 1.480 56 D HN 0.198 nan 8.370 nan 0.000 0.442 57 P HA 0.013 nan 4.420 nan 0.000 0.222 57 P C 0.359 177.281 177.300 -0.629 0.000 1.142 57 P CA 1.109 63.983 63.100 -0.377 0.000 0.788 57 P CB 0.032 31.434 31.700 -0.496 0.000 0.767 58 F N -2.574 117.340 119.950 -0.060 0.000 2.729 58 F HA 0.427 4.954 4.527 0.000 0.000 0.315 58 F C 1.197 176.980 175.800 -0.028 0.000 1.102 58 F CA -0.369 57.604 58.000 -0.045 0.000 1.204 58 F CB 0.511 39.480 39.000 -0.051 0.000 1.052 58 F HN -0.249 nan 8.300 nan 0.000 0.551 59 G N 0.247 109.108 108.800 0.102 0.000 2.571 59 G HA2 0.678 4.639 3.960 0.001 0.000 0.304 59 G HA3 0.678 4.639 3.960 0.001 0.000 0.304 59 G C -1.069 173.848 174.900 0.028 0.000 1.314 59 G CA -0.622 44.517 45.100 0.066 0.000 0.975 59 G HN 0.203 nan 8.290 nan 0.000 0.485 60 A N 0.207 123.036 122.820 0.015 0.000 2.296 60 A HA 0.765 5.085 4.320 0.001 0.000 0.264 60 A C 1.081 178.671 177.584 0.010 0.000 1.097 60 A CA 0.270 52.310 52.037 0.006 0.000 0.811 60 A CB 0.183 19.180 19.000 -0.004 0.000 1.072 60 A HN 1.666 nan 8.150 nan 0.000 0.495 61 G N 0.235 109.044 108.800 0.016 0.000 2.313 61 G HA2 0.309 4.269 3.960 0.001 0.000 0.250 61 G HA3 0.309 4.269 3.960 0.001 0.000 0.250 61 G C 0.449 175.347 174.900 -0.004 0.000 1.281 61 G CA 0.311 45.426 45.100 0.025 0.000 0.917 61 G HN 0.914 nan 8.290 nan 0.000 0.501 62 N N 1.752 120.449 118.700 -0.005 0.000 2.159 62 N HA 0.014 4.754 4.740 0.001 0.000 0.217 62 N C 0.508 175.993 175.510 -0.042 0.000 1.223 62 N CA -0.390 52.617 53.050 -0.072 0.000 0.896 62 N CB 0.163 38.571 38.487 -0.132 0.000 1.064 62 N HN 0.227 nan 8.380 nan 0.000 0.518 63 M N 1.581 121.205 119.600 0.041 0.000 2.248 63 M HA 0.191 4.672 4.480 0.001 0.000 0.345 63 M C 0.168 176.481 176.300 0.022 0.000 1.243 63 M CA -0.008 55.342 55.300 0.084 0.000 1.090 63 M CB 0.362 33.012 32.600 0.084 0.000 1.683 63 M HN 0.023 nan 8.290 nan 0.000 0.450 64 I N 4.149 124.752 120.570 0.055 0.000 2.307 64 I HA 0.305 4.475 4.170 0.001 0.000 0.289 64 I C 0.069 176.096 176.117 -0.149 0.000 1.021 64 I CA -0.246 61.042 61.300 -0.022 0.000 1.224 64 I CB 0.615 38.660 38.000 0.074 0.000 1.376 64 I HN 0.573 nan 8.210 nan 0.000 0.470 65 R N 7.309 127.609 120.500 -0.334 0.000 2.686 65 R HA 0.370 4.710 4.340 0.001 0.000 0.283 65 R C -1.744 174.136 176.300 -0.700 0.000 0.978 65 R CA -1.348 54.317 56.100 -0.726 0.000 0.897 65 R CB 2.071 31.604 30.300 -1.278 0.000 1.192 65 R HN 0.270 nan 8.270 nan 0.000 0.457 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 0.341 177.631 177.300 -0.015 0.000 1.148 66 P CA 1.355 64.331 63.100 -0.206 0.000 0.822 66 P CB 0.088 31.780 31.700 -0.014 0.000 0.784 67 W N 0.009 121.388 121.300 0.131 0.000 3.292 67 W HA 0.301 4.963 4.660 0.003 0.000 0.263 67 W C 1.153 177.758 176.519 0.142 0.000 1.318 67 W CA -0.386 57.094 57.345 0.224 0.000 1.663 67 W CB -2.259 27.260 29.460 0.099 0.000 1.114 67 W HN -0.126 nan 8.180 nan 0.000 0.706 68 N N 1.910 120.554 118.700 -0.094 0.000 2.381 68 N HA -0.195 4.545 4.740 0.001 0.000 0.182 68 N C 1.935 177.430 175.510 -0.025 0.000 1.025 68 N CA 1.499 54.526 53.050 -0.037 0.000 0.888 68 N CB -0.072 38.333 38.487 -0.137 0.000 0.965 68 N HN 0.363 nan 8.380 nan 0.000 0.438 69 K N 0.165 120.473 120.400 -0.154 0.000 2.209 69 K HA -0.133 4.188 4.320 0.001 0.000 0.204 69 K C -0.131 176.338 176.600 -0.218 0.000 1.048 69 K CA 0.817 56.952 56.287 -0.252 0.000 0.940 69 K CB -0.244 32.005 32.500 -0.419 0.000 0.729 69 K HN 0.153 nan 8.250 nan 0.000 0.451 70 Y N 1.868 122.236 120.300 0.114 0.000 2.300 70 Y HA 0.234 4.785 4.550 0.002 0.000 0.328 70 Y C 0.695 176.655 175.900 0.101 0.000 1.270 70 Y CA -0.761 57.404 58.100 0.110 0.000 1.352 70 Y CB 1.345 39.887 38.460 0.135 0.000 1.286 70 Y HN -0.067 nan 8.280 nan 0.000 0.536 71 S N -0.594 115.270 115.700 0.274 0.000 2.709 71 S HA 0.679 5.150 4.470 0.001 0.000 0.302 71 S C 0.424 175.107 174.600 0.139 0.000 1.127 71 S CA -0.550 57.752 58.200 0.170 0.000 0.905 71 S CB 1.459 64.731 63.200 0.120 0.000 1.151 71 S HN 1.189 nan 8.310 nan 0.000 0.510 72 G N 1.814 110.675 108.800 0.103 0.000 2.632 72 G HA2 -0.305 3.656 3.960 0.001 0.000 0.322 72 G HA3 -0.305 3.656 3.960 0.001 0.000 0.322 72 G C 0.861 175.796 174.900 0.060 0.000 1.326 72 G CA 0.861 46.007 45.100 0.076 0.000 0.986 72 G HN 0.564 nan 8.290 nan 0.000 0.541 73 M N 0.915 120.539 119.600 0.039 0.000 2.279 73 M HA -0.033 4.448 4.480 0.001 0.000 0.264 73 M C 2.104 178.393 176.300 -0.019 0.000 1.062 73 M CA 2.056 57.364 55.300 0.012 0.000 1.099 73 M CB -1.385 31.222 32.600 0.010 0.000 1.394 73 M HN 0.529 nan 8.290 nan 0.000 0.426 74 D N 0.303 120.695 120.400 -0.013 0.000 2.117 74 D HA -0.142 4.499 4.640 0.001 0.000 0.197 74 D C 2.044 178.247 176.300 -0.162 0.000 0.987 74 D CA 0.936 54.870 54.000 -0.110 0.000 0.829 74 D CB -0.333 40.442 40.800 -0.041 0.000 0.961 74 D HN 0.248 nan 8.370 nan 0.000 0.460 75 L N 1.160 122.401 121.223 0.030 0.000 2.046 75 L HA -0.059 4.282 4.340 0.001 0.000 0.208 75 L C 2.183 179.044 176.870 -0.016 0.000 1.077 75 L CA 1.633 56.535 54.840 0.103 0.000 0.747 75 L CB -0.827 41.349 42.059 0.195 0.000 0.896 75 L HN -0.040 nan 8.230 nan 0.000 0.432 76 A N -0.528 122.280 122.820 -0.020 0.000 1.877 76 A HA -0.230 4.090 4.320 0.001 0.000 0.216 76 A C 2.324 179.841 177.584 -0.110 0.000 1.186 76 A CA 2.009 54.019 52.037 -0.046 0.000 0.620 76 A CB -0.495 18.492 19.000 -0.023 0.000 0.822 76 A HN 0.512 nan 8.150 nan 0.000 0.443 77 K N -0.379 119.950 120.400 -0.118 0.000 2.025 77 K HA -0.032 4.288 4.320 0.001 0.000 0.207 77 K C 2.379 178.858 176.600 -0.202 0.000 1.049 77 K CA 1.050 57.254 56.287 -0.138 0.000 0.933 77 K CB -0.384 32.050 32.500 -0.110 0.000 0.714 77 K HN 0.423 nan 8.250 nan 0.000 0.438 78 A N 2.029 124.704 122.820 -0.241 0.000 1.892 78 A HA -0.225 4.096 4.320 0.001 0.000 0.218 78 A C 2.120 179.406 177.584 -0.497 0.000 1.188 78 A CA 1.574 53.464 52.037 -0.245 0.000 0.631 78 A CB -0.521 18.393 19.000 -0.143 0.000 0.822 78 A HN 0.241 nan 8.150 nan 0.000 0.447 79 R N -0.810 119.359 120.500 -0.552 0.000 2.096 79 R HA -0.089 4.252 4.340 0.001 0.000 0.235 79 R C 2.035 177.838 176.300 -0.828 0.000 1.127 79 R CA 1.425 56.993 56.100 -0.886 0.000 0.968 79 R CB -0.560 29.359 30.300 -0.634 0.000 0.861 79 R HN 0.434 nan 8.270 nan 0.000 0.440 80 V N 1.254 120.880 119.914 -0.480 0.000 2.307 80 V HA -0.233 3.887 4.120 0.001 0.000 0.245 80 V C 2.010 177.784 176.094 -0.533 0.000 1.045 80 V CA 1.826 63.871 62.300 -0.425 0.000 1.024 80 V CB -0.455 31.194 31.823 -0.290 0.000 0.651 80 V HN 0.349 nan 8.190 nan 0.000 0.449 81 E N 0.501 120.441 120.200 -0.434 0.000 2.038 81 E HA -0.246 4.104 4.350 0.001 0.000 0.195 81 E C 2.349 178.787 176.600 -0.269 0.000 1.000 81 E CA 1.483 57.750 56.400 -0.222 0.000 0.803 81 E CB -0.419 29.334 29.700 0.088 0.000 0.750 81 E HN 0.590 nan 8.360 nan 0.000 0.448 82 A N 1.544 123.976 122.820 -0.647 0.000 1.908 82 A HA -0.184 4.137 4.320 0.001 0.000 0.218 82 A C 2.415 179.587 177.584 -0.688 0.000 1.181 82 A CA 1.903 53.525 52.037 -0.692 0.000 0.627 82 A CB -0.829 17.461 19.000 -1.184 0.000 0.818 82 A HN 0.310 nan 8.150 nan 0.000 0.445 83 A N -0.977 121.020 122.820 -1.370 0.000 1.873 83 A HA -0.100 4.221 4.320 0.001 0.000 0.218 83 A C 1.975 178.503 177.584 -1.759 0.000 1.193 83 A CA 1.748 52.488 52.037 -2.162 0.000 0.629 83 A CB -0.908 16.775 19.000 -2.194 0.000 0.826 83 A HN 0.490 nan 8.150 nan 0.000 0.447 84 F N -0.148 119.201 119.950 -1.000 0.000 2.269 84 F HA -0.091 4.437 4.527 0.001 0.000 0.301 84 F C 2.348 178.054 175.800 -0.156 0.000 1.082 84 F CA 1.579 59.294 58.000 -0.475 0.000 1.360 84 F CB -0.168 38.717 39.000 -0.191 0.000 1.041 84 F HN 0.426 nan 8.300 nan 0.000 0.512 85 E N -0.115 120.122 120.200 0.061 0.000 2.047 85 E HA -0.256 4.094 4.350 0.001 0.000 0.191 85 E C 2.212 178.951 176.600 0.231 0.000 0.987 85 E CA 1.186 57.725 56.400 0.231 0.000 0.799 85 E CB -0.332 29.592 29.700 0.373 0.000 0.752 85 E HN 0.380 nan 8.360 nan 0.000 0.449 86 F N 0.507 120.435 119.950 -0.037 0.000 2.102 86 F HA -0.223 4.303 4.527 -0.000 0.000 0.298 86 F C 1.756 177.555 175.800 -0.002 0.000 1.105 86 F CA 1.389 59.318 58.000 -0.118 0.000 1.239 86 F CB -0.253 38.603 39.000 -0.240 0.000 0.991 86 F HN 0.044 nan 8.300 nan 0.000 0.474 87 F N 1.082 121.086 119.950 0.091 0.000 2.091 87 F HA -0.208 4.319 4.527 0.001 0.000 0.299 87 F C 2.610 178.413 175.800 0.006 0.000 1.103 87 F CA 1.577 59.571 58.000 -0.010 0.000 1.228 87 F CB -1.568 37.368 39.000 -0.106 0.000 0.984 87 F HN 0.181 nan 8.300 nan 0.000 0.477 88 E N 0.668 121.022 120.200 0.256 0.000 2.031 88 E HA -0.209 4.141 4.350 0.001 0.000 0.193 88 E C 2.099 178.774 176.600 0.125 0.000 0.994 88 E CA 1.474 57.988 56.400 0.191 0.000 0.800 88 E CB -0.093 29.724 29.700 0.195 0.000 0.752 88 E HN 0.331 nan 8.360 nan 0.000 0.447 89 K N -0.179 120.273 120.400 0.088 0.000 2.147 89 K HA -0.119 4.202 4.320 0.001 0.000 0.205 89 K C 1.907 178.517 176.600 0.017 0.000 1.049 89 K CA 0.607 56.919 56.287 0.043 0.000 0.936 89 K CB 0.026 32.554 32.500 0.047 0.000 0.722 89 K HN 0.202 nan 8.250 nan 0.000 0.446 90 L N 0.751 121.946 121.223 -0.048 0.000 2.477 90 L HA 0.087 4.427 4.340 0.001 0.000 0.220 90 L C 0.008 177.004 176.870 0.210 0.000 1.106 90 L CA 0.785 55.617 54.840 -0.013 0.000 0.851 90 L CB -0.784 41.045 42.059 -0.383 0.000 0.994 90 L HN 0.244 nan 8.230 nan 0.000 0.462 91 N N -0.005 118.801 118.700 0.177 0.000 2.816 91 N HA -0.223 4.517 4.740 0.001 0.000 0.247 91 N C -0.549 175.097 175.510 0.226 0.000 1.100 91 N CA 0.431 53.612 53.050 0.219 0.000 0.687 91 N CB -1.651 37.012 38.487 0.294 0.000 1.003 91 N HN 0.273 nan 8.380 nan 0.000 0.554 92 I N 0.442 121.118 120.570 0.176 0.000 2.365 92 I HA 0.262 4.432 4.170 0.001 0.000 0.291 92 I C -1.096 175.041 176.117 0.034 0.000 1.004 92 I CA -2.091 59.305 61.300 0.161 0.000 1.311 92 I CB 1.282 39.376 38.000 0.155 0.000 1.401 92 I HN -0.029 nan 8.210 nan 0.000 0.491 93 P HA 0.012 nan 4.420 nan 0.000 0.221 93 P C -0.455 176.474 177.300 -0.617 0.000 1.150 93 P CA 1.251 64.163 63.100 -0.312 0.000 0.800 93 P CB 0.231 31.748 31.700 -0.306 0.000 0.787 94 F N -1.910 118.047 119.950 0.011 0.000 2.664 94 F HA 0.543 5.071 4.527 0.001 0.000 0.317 94 F C -0.288 175.494 175.800 -0.030 0.000 1.108 94 F CA -1.101 56.904 58.000 0.007 0.000 0.957 94 F CB 1.250 40.238 39.000 -0.020 0.000 1.365 94 F HN -0.279 nan 8.300 nan 0.000 0.475 95 F N -0.998 118.894 119.950 -0.096 0.000 2.685 95 F HA 0.868 5.396 4.527 0.001 0.000 0.315 95 F C -1.597 174.106 175.800 -0.162 0.000 1.126 95 F CA -1.894 55.998 58.000 -0.180 0.000 0.950 95 F CB 0.869 39.686 39.000 -0.305 0.000 1.360 95 F HN 0.527 nan 8.300 nan 0.000 0.469 96 C N 1.342 120.436 119.300 -0.344 0.000 2.994 96 C HA 0.929 5.390 4.460 0.001 0.000 0.304 96 C C -1.147 173.839 174.990 -0.007 0.000 1.273 96 C CA -0.831 57.790 59.018 -0.662 0.000 1.537 96 C CB 1.255 28.200 27.740 -1.325 0.000 2.001 96 C HN 0.930 nan 8.230 nan 0.000 0.471 97 F N -0.828 119.085 119.950 -0.061 0.000 2.719 97 F HA 0.662 5.189 4.527 0.001 0.000 0.309 97 F C -1.020 174.788 175.800 0.014 0.000 1.138 97 F CA -0.935 57.190 58.000 0.208 0.000 0.943 97 F CB 0.520 39.540 39.000 0.034 0.000 1.304 97 F HN 0.586 nan 8.300 nan 0.000 0.445 98 H N 1.046 120.330 119.070 0.356 0.000 2.483 98 H HA 0.264 4.820 4.556 0.001 0.000 0.338 98 H C 0.430 175.939 175.328 0.302 0.000 1.152 98 H CA 0.236 56.375 56.048 0.152 0.000 1.264 98 H CB 1.158 30.919 29.762 -0.001 0.000 1.510 98 H HN 0.692 nan 8.280 nan 0.000 0.530 99 D N 1.370 121.971 120.400 0.336 0.000 2.149 99 D HA -0.215 4.425 4.640 0.001 0.000 0.194 99 D C 1.795 178.197 176.300 0.170 0.000 1.001 99 D CA 1.890 56.049 54.000 0.265 0.000 0.849 99 D CB -0.855 40.062 40.800 0.194 0.000 0.939 99 D HN 0.396 nan 8.370 nan 0.000 0.449 100 V N -2.006 117.994 119.914 0.142 0.000 3.141 100 V HA -0.078 4.043 4.120 0.001 0.000 0.265 100 V C 1.327 177.487 176.094 0.111 0.000 1.126 100 V CA 1.578 63.934 62.300 0.094 0.000 1.141 100 V CB -0.385 31.459 31.823 0.035 0.000 0.743 100 V HN -0.137 nan 8.190 nan 0.000 0.492 101 D N 1.609 122.109 120.400 0.168 0.000 2.162 101 D HA -0.001 4.639 4.640 0.001 0.000 0.203 101 D C 2.062 178.382 176.300 0.033 0.000 0.967 101 D CA 2.017 56.146 54.000 0.215 0.000 0.840 101 D CB 0.036 41.086 40.800 0.416 0.000 0.972 101 D HN 0.736 nan 8.370 nan 0.000 0.482 102 I N -2.366 118.095 120.570 -0.183 0.000 3.035 102 I HA 0.319 4.490 4.170 0.001 0.000 0.271 102 I C 0.720 176.753 176.117 -0.140 0.000 1.190 102 I CA 0.017 61.094 61.300 -0.371 0.000 1.472 102 I CB 0.288 37.867 38.000 -0.703 0.000 1.116 102 I HN -0.188 nan 8.210 nan 0.000 0.443 103 A N 2.126 124.917 122.820 -0.049 0.000 2.515 103 A HA 0.750 5.071 4.320 0.001 0.000 0.298 103 A C -2.813 174.795 177.584 0.040 0.000 1.059 103 A CA -1.402 50.633 52.037 -0.003 0.000 0.698 103 A CB 0.760 19.760 19.000 -0.000 0.000 1.289 103 A HN 0.063 nan 8.150 nan 0.000 0.404 104 P HA 0.188 nan 4.420 nan 0.000 0.276 104 P C -0.382 176.958 177.300 0.067 0.000 1.230 104 P CA 0.068 63.205 63.100 0.062 0.000 0.776 104 P CB 0.924 32.659 31.700 0.058 0.000 0.888 105 E N 1.307 121.553 120.200 0.077 0.000 2.398 105 E HA 0.364 4.714 4.350 0.001 0.000 0.263 105 E C 0.682 177.323 176.600 0.067 0.000 1.046 105 E CA -0.284 56.165 56.400 0.081 0.000 0.908 105 E CB 0.418 30.178 29.700 0.100 0.000 0.963 105 E HN 0.588 nan 8.360 nan 0.000 0.431 106 G N 1.636 110.469 108.800 0.056 0.000 2.557 106 G HA2 0.038 3.999 3.960 0.001 0.000 0.302 106 G HA3 0.038 3.999 3.960 0.001 0.000 0.302 106 G C 0.253 175.175 174.900 0.037 0.000 1.311 106 G CA -0.352 44.773 45.100 0.041 0.000 1.030 106 G HN 0.729 nan 8.290 nan 0.000 0.509 107 E N -1.548 118.668 120.200 0.027 0.000 2.216 107 E HA 0.033 4.384 4.350 0.001 0.000 0.192 107 E C 0.861 177.469 176.600 0.014 0.000 0.988 107 E CA 0.927 57.340 56.400 0.023 0.000 0.834 107 E CB 0.218 29.929 29.700 0.018 0.000 0.772 107 E HN 0.534 nan 8.360 nan 0.000 0.479 108 T N -2.609 111.949 114.554 0.005 0.000 2.906 108 T HA 0.200 4.550 4.350 0.001 0.000 0.295 108 T C 0.714 175.386 174.700 -0.048 0.000 1.075 108 T CA -0.844 61.252 62.100 -0.006 0.000 1.005 108 T CB 1.467 70.324 68.868 -0.018 0.000 1.136 108 T HN -0.044 nan 8.240 nan 0.000 0.498 109 L N 1.560 122.725 121.223 -0.097 0.000 2.043 109 L HA 0.032 4.373 4.340 0.001 0.000 0.212 109 L C 2.930 179.521 176.870 -0.465 0.000 1.075 109 L CA 2.876 57.516 54.840 -0.334 0.000 0.752 109 L CB -1.355 40.390 42.059 -0.523 0.000 0.891 109 L HN 0.999 nan 8.230 nan 0.000 0.432 110 K N -0.580 119.654 120.400 -0.277 0.000 2.063 110 K HA -0.210 4.110 4.320 0.001 0.000 0.208 110 K C 2.001 178.573 176.600 -0.047 0.000 1.048 110 K CA 1.881 58.077 56.287 -0.152 0.000 0.928 110 K CB -0.993 31.472 32.500 -0.058 0.000 0.713 110 K HN 0.667 nan 8.250 nan 0.000 0.442 111 E N -0.237 119.940 120.200 -0.038 0.000 2.031 111 E HA -0.132 4.218 4.350 0.001 0.000 0.193 111 E C 2.436 179.057 176.600 0.036 0.000 0.994 111 E CA 1.725 58.131 56.400 0.010 0.000 0.800 111 E CB -0.305 29.401 29.700 0.010 0.000 0.752 111 E HN 0.588 nan 8.360 nan 0.000 0.447 112 T N 0.833 115.394 114.554 0.011 0.000 2.653 112 T HA -0.217 4.133 4.350 0.001 0.000 0.268 112 T C 1.668 176.477 174.700 0.182 0.000 1.035 112 T CA 1.475 63.615 62.100 0.067 0.000 1.154 112 T CB -0.445 68.445 68.868 0.037 0.000 0.862 112 T HN 0.185 nan 8.240 nan 0.000 0.441 113 Y N 1.898 122.204 120.300 0.011 0.000 2.165 113 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 113 Y C 2.875 178.783 175.900 0.013 0.000 1.155 113 Y CA 0.792 58.896 58.100 0.007 0.000 1.164 113 Y CB -1.369 37.087 38.460 -0.006 0.000 0.978 113 Y HN 0.351 nan 8.280 nan 0.000 0.513 114 K N 0.827 121.334 120.400 0.179 0.000 2.002 114 K HA -0.190 4.130 4.320 0.001 0.000 0.209 114 K C 1.818 178.464 176.600 0.076 0.000 1.048 114 K CA 1.757 58.106 56.287 0.102 0.000 0.930 114 K CB -1.319 31.225 32.500 0.073 0.000 0.714 114 K HN 0.591 nan 8.250 nan 0.000 0.438 115 N N 0.135 118.880 118.700 0.074 0.000 2.104 115 N HA -0.129 4.611 4.740 0.001 0.000 0.190 115 N C 1.848 177.386 175.510 0.047 0.000 1.024 115 N CA 1.330 54.412 53.050 0.053 0.000 0.853 115 N CB -0.145 38.375 38.487 0.054 0.000 1.008 115 N HN 0.207 nan 8.380 nan 0.000 0.424 116 L N 2.222 123.487 121.223 0.071 0.000 1.976 116 L HA -0.168 4.172 4.340 0.001 0.000 0.209 116 L C 1.692 178.581 176.870 0.031 0.000 1.071 116 L CA 1.822 56.695 54.840 0.055 0.000 0.746 116 L CB -0.760 41.356 42.059 0.095 0.000 0.890 116 L HN 0.061 nan 8.230 nan 0.000 0.432 117 D N -0.497 119.926 120.400 0.037 0.000 2.116 117 D HA -0.233 4.407 4.640 0.001 0.000 0.193 117 D C 2.350 178.663 176.300 0.023 0.000 0.998 117 D CA 1.737 55.751 54.000 0.023 0.000 0.836 117 D CB -0.212 40.602 40.800 0.023 0.000 0.951 117 D HN 0.382 nan 8.370 nan 0.000 0.449 118 I N 0.869 121.453 120.570 0.024 0.000 2.091 118 I HA -0.279 3.892 4.170 0.001 0.000 0.239 118 I C 2.343 178.467 176.117 0.010 0.000 1.061 118 I CA 0.800 62.111 61.300 0.018 0.000 1.317 118 I CB -0.175 37.836 38.000 0.018 0.000 1.031 118 I HN 0.011 nan 8.210 nan 0.000 0.401 119 I N 0.212 120.779 120.570 -0.004 0.000 2.286 119 I HA -0.209 3.961 4.170 0.001 0.000 0.248 119 I C 2.635 178.738 176.117 -0.023 0.000 1.115 119 I CA 1.436 62.718 61.300 -0.030 0.000 1.392 119 I CB -0.991 36.968 38.000 -0.068 0.000 1.065 119 I HN 0.092 nan 8.210 nan 0.000 0.418 120 V N 1.097 121.007 119.914 -0.008 0.000 2.407 120 V HA -0.271 3.850 4.120 0.001 0.000 0.248 120 V C 2.208 178.335 176.094 0.055 0.000 1.055 120 V CA 1.787 64.103 62.300 0.026 0.000 1.049 120 V CB -0.677 31.173 31.823 0.045 0.000 0.662 120 V HN 0.331 nan 8.190 nan 0.000 0.455 121 D N -0.499 119.926 120.400 0.042 0.000 2.104 121 D HA -0.237 4.404 4.640 0.001 0.000 0.194 121 D C 2.054 178.392 176.300 0.063 0.000 0.994 121 D CA 1.744 55.772 54.000 0.047 0.000 0.830 121 D CB -0.272 40.547 40.800 0.033 0.000 0.959 121 D HN 0.398 nan 8.370 nan 0.000 0.452 122 M N 0.058 119.696 119.600 0.064 0.000 2.117 122 M HA -0.130 4.351 4.480 0.001 0.000 0.262 122 M C 2.061 178.461 176.300 0.166 0.000 1.065 122 M CA 1.251 56.618 55.300 0.112 0.000 1.114 122 M CB 0.038 32.680 32.600 0.069 0.000 1.361 122 M HN -0.058 nan 8.290 nan 0.000 0.408 123 I N -0.154 120.480 120.570 0.108 0.000 2.202 123 I HA -0.299 3.871 4.170 0.001 0.000 0.242 123 I C 2.424 178.660 176.117 0.198 0.000 1.091 123 I CA 1.599 63.004 61.300 0.174 0.000 1.368 123 I CB -0.623 37.501 38.000 0.206 0.000 1.058 123 I HN 0.449 nan 8.210 nan 0.000 0.410 124 E N 1.286 121.583 120.200 0.162 0.000 2.058 124 E HA -0.277 4.073 4.350 0.001 0.000 0.194 124 E C 1.393 178.046 176.600 0.088 0.000 0.997 124 E CA 1.108 57.593 56.400 0.142 0.000 0.801 124 E CB 0.012 29.776 29.700 0.107 0.000 0.746 124 E HN 0.329 nan 8.360 nan 0.000 0.450 125 E N -1.185 119.048 120.200 0.055 0.000 2.028 125 E HA -0.009 4.341 4.350 0.001 0.000 0.275 125 E C -0.974 175.552 176.600 -0.124 0.000 1.171 125 E CA -0.068 56.314 56.400 -0.030 0.000 1.186 125 E CB 0.175 29.849 29.700 -0.042 0.000 1.256 125 E HN 0.351 nan 8.360 nan 0.000 0.474 126 Y N 0.278 120.428 120.300 -0.251 0.000 2.580 126 Y HA -0.011 4.540 4.550 0.001 0.000 0.299 126 Y C 1.709 177.323 175.900 -0.476 0.000 0.980 126 Y CA -0.094 57.681 58.100 -0.542 0.000 0.956 126 Y CB -0.011 37.820 38.460 -1.049 0.000 1.397 126 Y HN 0.244 nan 8.280 nan 0.000 0.560 127 M N 0.485 120.058 119.600 -0.046 0.000 2.213 127 M HA -0.213 4.267 4.480 0.001 0.000 0.263 127 M C 1.720 178.071 176.300 0.085 0.000 1.062 127 M CA 1.630 57.026 55.300 0.161 0.000 1.105 127 M CB -0.566 32.189 32.600 0.258 0.000 1.385 127 M HN 0.181 nan 8.290 nan 0.000 0.417 128 K N 0.432 120.844 120.400 0.019 0.000 2.113 128 K HA -0.159 4.161 4.320 0.001 0.000 0.208 128 K C 1.570 178.162 176.600 -0.013 0.000 1.047 128 K CA 1.946 58.231 56.287 -0.003 0.000 0.928 128 K CB -0.118 32.355 32.500 -0.044 0.000 0.716 128 K HN 0.493 nan 8.250 nan 0.000 0.446 129 T N -3.449 111.081 114.554 -0.040 0.000 3.132 129 T HA 0.233 4.583 4.350 0.001 0.000 0.274 129 T C 0.141 174.863 174.700 0.037 0.000 1.011 129 T CA -0.644 61.440 62.100 -0.026 0.000 0.899 129 T CB 0.797 69.612 68.868 -0.088 0.000 1.089 129 T HN -0.147 nan 8.240 nan 0.000 0.543 130 S N 0.863 116.617 115.700 0.090 0.000 2.566 130 S HA 0.457 4.927 4.470 0.001 0.000 0.298 130 S C 0.956 175.644 174.600 0.148 0.000 1.083 130 S CA -0.929 57.378 58.200 0.179 0.000 0.978 130 S CB 1.768 65.190 63.200 0.370 0.000 1.073 130 S HN 0.524 nan 8.310 nan 0.000 0.491 131 K N 0.661 121.135 120.400 0.123 0.000 2.296 131 K HA 0.080 4.401 4.320 0.001 0.000 0.200 131 K C 0.288 176.894 176.600 0.011 0.000 1.048 131 K CA 0.642 56.961 56.287 0.054 0.000 0.966 131 K CB -0.455 32.066 32.500 0.035 0.000 0.754 131 K HN 0.419 nan 8.250 nan 0.000 0.466 132 T N 2.320 116.916 114.554 0.069 0.000 2.916 132 T HA 0.148 4.498 4.350 0.001 0.000 0.303 132 T C -0.362 174.407 174.700 0.114 0.000 1.025 132 T CA -0.076 62.013 62.100 -0.018 0.000 1.142 132 T CB 0.897 69.686 68.868 -0.132 0.000 0.947 132 T HN 0.187 nan 8.240 nan 0.000 0.544 133 K N 1.310 121.749 120.400 0.066 0.000 2.400 133 K HA 0.511 4.832 4.320 0.001 0.000 0.246 133 K C -1.077 175.789 176.600 0.444 0.000 0.995 133 K CA -1.178 55.270 56.287 0.267 0.000 0.840 133 K CB 1.900 34.480 32.500 0.133 0.000 1.293 133 K HN 0.261 nan 8.250 nan 0.000 0.445 134 L N 3.104 124.524 121.223 0.328 0.000 2.369 134 L HA 0.062 4.402 4.340 0.001 0.000 0.279 134 L C 0.627 177.541 176.870 0.073 0.000 1.108 134 L CA 0.034 54.848 54.840 -0.042 0.000 0.852 134 L CB 0.401 42.429 42.059 -0.050 0.000 1.169 134 L HN 0.690 nan 8.230 nan 0.000 0.452 135 L N 7.045 128.229 121.223 -0.065 0.000 2.007 135 L HA 0.181 4.522 4.340 0.001 0.000 0.205 135 L C 0.020 176.859 176.870 -0.051 0.000 1.073 135 L CA 1.410 56.134 54.840 -0.193 0.000 0.744 135 L CB -0.248 41.544 42.059 -0.445 0.000 0.898 135 L HN 0.737 nan 8.230 nan 0.000 0.435 136 W N -0.294 120.879 121.300 -0.211 0.000 3.248 136 W HA 0.347 5.008 4.660 0.001 0.000 0.311 136 W C -1.312 174.935 176.519 -0.454 0.000 1.258 136 W CA -0.962 56.243 57.345 -0.233 0.000 1.191 136 W CB 0.060 29.414 29.460 -0.176 0.000 1.389 136 W HN 0.226 nan 8.180 nan 0.000 0.561 137 N N 0.694 119.327 118.700 -0.112 0.000 2.653 137 N HA 0.733 5.473 4.740 0.001 0.000 0.294 137 N C -1.426 173.866 175.510 -0.364 0.000 1.305 137 N CA -0.301 52.440 53.050 -0.515 0.000 0.827 137 N CB 2.421 40.337 38.487 -0.951 0.000 1.415 137 N HN 0.538 nan 8.380 nan 0.000 0.546 138 T N -2.192 112.109 114.554 -0.422 0.000 2.786 138 T HA 0.626 4.976 4.350 0.001 0.000 0.316 138 T C -1.938 172.647 174.700 -0.192 0.000 1.503 138 T CA -0.598 61.145 62.100 -0.594 0.000 1.019 138 T CB 1.013 69.566 68.868 -0.526 0.000 1.415 138 T HN 0.829 nan 8.240 nan 0.000 0.496 139 A N 2.337 125.082 122.820 -0.125 0.000 2.276 139 A HA 0.629 4.949 4.320 0.001 0.000 0.316 139 A C -0.044 177.557 177.584 0.029 0.000 1.229 139 A CA -0.608 51.452 52.037 0.039 0.000 0.851 139 A CB 0.053 19.114 19.000 0.101 0.000 1.165 139 A HN 0.849 nan 8.150 nan 0.000 0.513 140 N N 2.573 121.253 118.700 -0.033 0.000 2.415 140 N HA 0.314 5.054 4.740 0.001 0.000 0.250 140 N C -0.298 174.891 175.510 -0.534 0.000 1.127 140 N CA -0.170 52.661 53.050 -0.364 0.000 0.945 140 N CB -0.049 38.122 38.487 -0.528 0.000 1.196 140 N HN 0.598 nan 8.380 nan 0.000 0.499 141 L N 4.600 125.502 121.223 -0.534 0.000 3.073 141 L HA 0.278 4.619 4.340 0.001 0.000 0.242 141 L C -0.299 176.084 176.870 -0.811 0.000 1.317 141 L CA -0.251 53.983 54.840 -1.009 0.000 1.081 141 L CB -0.614 40.990 42.059 -0.758 0.000 1.456 141 L HN 0.657 nan 8.230 nan 0.000 0.525 142 F N -5.154 114.574 119.950 -0.369 0.000 2.839 142 F HA 0.194 4.721 4.527 0.000 0.000 0.355 142 F C 1.725 177.554 175.800 0.048 0.000 0.904 142 F CA -0.215 57.699 58.000 -0.143 0.000 1.098 142 F CB -0.224 38.674 39.000 -0.170 0.000 0.982 142 F HN -0.236 nan 8.300 nan 0.000 0.600 143 T N -0.608 113.828 114.554 -0.197 0.000 2.857 143 T HA -0.094 4.256 4.350 0.001 0.000 0.266 143 T C 0.446 175.197 174.700 0.086 0.000 1.048 143 T CA 1.425 63.519 62.100 -0.010 0.000 1.139 143 T CB -0.591 68.186 68.868 -0.152 0.000 0.874 143 T HN 0.335 nan 8.240 nan 0.000 0.455 144 H N 1.549 120.684 119.070 0.108 0.000 2.732 144 H HA 0.152 4.709 4.556 0.001 0.000 0.351 144 H C -1.808 173.506 175.328 -0.024 0.000 1.090 144 H CA -1.651 54.419 56.048 0.036 0.000 1.431 144 H CB 1.134 30.889 29.762 -0.013 0.000 1.447 144 H HN -0.134 nan 8.280 nan 0.000 0.582 145 P HA -0.177 nan 4.420 nan 0.000 0.221 145 P C 1.127 178.338 177.300 -0.149 0.000 1.145 145 P CA 1.294 64.248 63.100 -0.243 0.000 0.795 145 P CB 0.069 31.563 31.700 -0.343 0.000 0.775 146 R N -0.687 119.774 120.500 -0.065 0.000 2.148 146 R HA -0.049 4.292 4.340 0.001 0.000 0.227 146 R C 0.806 176.867 176.300 -0.397 0.000 1.103 146 R CA 1.254 57.169 56.100 -0.308 0.000 0.983 146 R CB -0.717 29.224 30.300 -0.599 0.000 0.874 146 R HN 0.112 nan 8.270 nan 0.000 0.451 147 F N 0.416 120.354 119.950 -0.020 0.000 2.664 147 F HA 0.158 4.685 4.527 0.001 0.000 0.301 147 F C 1.668 177.423 175.800 -0.076 0.000 1.126 147 F CA -0.508 57.469 58.000 -0.039 0.000 1.373 147 F CB 0.293 39.278 39.000 -0.024 0.000 1.042 147 F HN -0.151 nan 8.300 nan 0.000 0.535 148 V N 0.308 120.197 119.914 -0.042 0.000 2.453 148 V HA -0.278 3.842 4.120 0.001 0.000 0.252 148 V C 1.795 177.755 176.094 -0.223 0.000 1.068 148 V CA 2.149 64.334 62.300 -0.193 0.000 1.070 148 V CB -0.348 31.250 31.823 -0.374 0.000 0.664 148 V HN 0.401 nan 8.190 nan 0.000 0.461 149 H N -0.348 118.753 119.070 0.053 0.000 2.505 149 H HA 0.538 5.095 4.556 0.001 0.000 0.286 149 H C 0.798 176.159 175.328 0.055 0.000 1.072 149 H CA 0.687 56.763 56.048 0.046 0.000 1.141 149 H CB 0.134 29.922 29.762 0.043 0.000 1.550 149 H HN 0.590 nan 8.280 nan 0.000 0.547 150 G N -0.333 108.550 108.800 0.138 0.000 2.434 150 G HA2 0.098 4.058 3.960 0.001 0.000 0.671 150 G HA3 0.098 4.058 3.960 0.001 0.000 0.671 150 G C 0.018 175.010 174.900 0.153 0.000 1.280 150 G CA -0.127 45.022 45.100 0.081 0.000 0.975 150 G HN 0.431 nan 8.290 nan 0.000 0.510 151 A N -1.173 121.657 122.820 0.017 0.000 2.084 151 A HA 0.869 5.189 4.320 0.001 0.000 0.211 151 A C 2.501 179.999 177.584 -0.142 0.000 2.280 151 A CA 1.923 53.968 52.037 0.015 0.000 1.128 151 A CB -0.831 17.976 19.000 -0.321 0.000 1.248 151 A HN 2.426 nan 8.150 nan 0.000 0.624 152 A N -0.104 122.416 122.820 -0.499 0.000 2.066 152 A HA 0.089 4.409 4.320 0.001 0.000 0.218 152 A C 1.940 179.538 177.584 0.024 0.000 1.157 152 A CA 2.165 53.862 52.037 -0.567 0.000 0.670 152 A CB -0.983 17.345 19.000 -1.121 0.000 0.804 152 A HN 0.862 nan 8.150 nan 0.000 0.453 153 T N -2.884 111.674 114.554 0.006 0.000 3.122 153 T HA 0.261 4.612 4.350 0.001 0.000 0.250 153 T C 0.718 175.509 174.700 0.152 0.000 1.067 153 T CA 0.455 62.629 62.100 0.124 0.000 0.966 153 T CB -0.338 68.635 68.868 0.175 0.000 1.002 153 T HN 0.193 nan 8.240 nan 0.000 0.542 154 S N 0.597 116.394 115.700 0.162 0.000 2.572 154 S HA 0.159 4.629 4.470 0.001 0.000 0.279 154 S C 1.672 176.365 174.600 0.156 0.000 1.341 154 S CA -0.367 57.942 58.200 0.182 0.000 1.043 154 S CB 0.136 63.458 63.200 0.203 0.000 0.887 154 S HN 0.666 nan 8.310 nan 0.000 0.516 155 C N 2.900 122.268 119.300 0.113 0.000 2.576 155 C HA 0.348 4.809 4.460 0.001 0.000 0.267 155 C C 0.864 175.890 174.990 0.060 0.000 1.364 155 C CA -0.758 58.292 59.018 0.054 0.000 1.723 155 C CB -2.316 25.410 27.740 -0.024 0.000 1.778 155 C HN 0.851 nan 8.230 nan 0.000 0.572 156 N N 0.514 119.275 118.700 0.101 0.000 2.501 156 N HA 0.519 5.259 4.740 0.001 0.000 0.245 156 N C 1.087 176.670 175.510 0.122 0.000 0.974 156 N CA 0.180 53.284 53.050 0.091 0.000 0.941 156 N CB 1.121 39.664 38.487 0.094 0.000 1.122 156 N HN 0.283 nan 8.380 nan 0.000 0.507 157 A N 3.068 125.941 122.820 0.090 0.000 2.024 157 A HA -0.176 4.144 4.320 0.001 0.000 0.220 157 A C 1.566 179.250 177.584 0.165 0.000 1.164 157 A CA 1.337 53.435 52.037 0.102 0.000 0.643 157 A CB -0.206 18.803 19.000 0.016 0.000 0.806 157 A HN 0.750 nan 8.150 nan 0.000 0.451 158 D N -0.299 120.177 120.400 0.127 0.000 2.144 158 D HA -0.097 4.544 4.640 0.001 0.000 0.199 158 D C 2.006 178.418 176.300 0.187 0.000 0.984 158 D CA 1.364 55.446 54.000 0.136 0.000 0.834 158 D CB -0.315 40.533 40.800 0.079 0.000 0.955 158 D HN 0.247 nan 8.370 nan 0.000 0.465 159 V N 0.746 120.755 119.914 0.159 0.000 2.427 159 V HA -0.203 3.917 4.120 0.001 0.000 0.248 159 V C 2.110 178.393 176.094 0.314 0.000 1.051 159 V CA 0.999 63.394 62.300 0.157 0.000 1.048 159 V CB -0.534 31.343 31.823 0.090 0.000 0.666 159 V HN 0.079 nan 8.190 nan 0.000 0.456 160 F N 1.591 121.642 119.950 0.167 0.000 2.095 160 F HA -0.184 4.343 4.527 0.001 0.000 0.298 160 F C 2.316 178.280 175.800 0.274 0.000 1.104 160 F CA 1.515 59.634 58.000 0.199 0.000 1.232 160 F CB -0.568 38.527 39.000 0.158 0.000 0.987 160 F HN 0.083 nan 8.300 nan 0.000 0.475 161 A N -0.643 122.487 122.820 0.517 0.000 1.883 161 A HA -0.278 4.042 4.320 0.001 0.000 0.217 161 A C 2.144 179.883 177.584 0.259 0.000 1.186 161 A CA 1.846 54.097 52.037 0.357 0.000 0.624 161 A CB -1.735 17.409 19.000 0.240 0.000 0.822 161 A HN 0.569 nan 8.150 nan 0.000 0.444 162 Y N 0.339 120.730 120.300 0.152 0.000 2.128 162 Y HA -0.154 4.396 4.550 0.001 0.000 0.284 162 Y C 2.798 178.820 175.900 0.203 0.000 1.154 162 Y CA 1.417 59.582 58.100 0.109 0.000 1.149 162 Y CB -0.455 38.009 38.460 0.007 0.000 0.976 162 Y HN 0.333 nan 8.280 nan 0.000 0.505 163 A N -0.027 123.087 122.820 0.490 0.000 1.902 163 A HA -0.171 4.150 4.320 0.001 0.000 0.217 163 A C 2.418 180.235 177.584 0.389 0.000 1.181 163 A CA 1.930 54.225 52.037 0.431 0.000 0.623 163 A CB -1.481 17.649 19.000 0.215 0.000 0.818 163 A HN 0.541 nan 8.150 nan 0.000 0.443 164 A N -0.153 122.880 122.820 0.355 0.000 1.908 164 A HA 0.103 4.423 4.320 0.001 0.000 0.218 164 A C 2.503 180.080 177.584 -0.011 0.000 1.181 164 A CA 2.276 54.367 52.037 0.091 0.000 0.627 164 A CB -1.006 18.026 19.000 0.054 0.000 0.818 164 A HN 1.080 nan 8.150 nan 0.000 0.445 165 A N -0.436 122.390 122.820 0.010 0.000 1.873 165 A HA -0.140 4.180 4.320 0.001 0.000 0.215 165 A C 2.118 179.724 177.584 0.036 0.000 1.186 165 A CA 1.735 53.752 52.037 -0.033 0.000 0.616 165 A CB -0.415 18.507 19.000 -0.130 0.000 0.823 165 A HN 0.508 nan 8.150 nan 0.000 0.442 166 K N -0.488 119.957 120.400 0.075 0.000 2.211 166 K HA -0.022 4.299 4.320 0.001 0.000 0.203 166 K C 1.728 178.393 176.600 0.109 0.000 1.050 166 K CA 1.166 57.537 56.287 0.140 0.000 0.945 166 K CB -0.160 32.462 32.500 0.203 0.000 0.732 166 K HN 0.329 nan 8.250 nan 0.000 0.451 167 V N 1.326 121.295 119.914 0.093 0.000 2.591 167 V HA -0.168 3.953 4.120 0.001 0.000 0.249 167 V C 2.248 178.273 176.094 -0.115 0.000 1.053 167 V CA 1.312 63.642 62.300 0.050 0.000 1.068 167 V CB -0.207 31.688 31.823 0.120 0.000 0.689 167 V HN 0.281 nan 8.190 nan 0.000 0.462 168 K N 0.648 120.948 120.400 -0.168 0.000 2.002 168 K HA -0.271 4.050 4.320 0.001 0.000 0.209 168 K C 2.271 178.772 176.600 -0.164 0.000 1.048 168 K CA 1.917 58.022 56.287 -0.304 0.000 0.930 168 K CB -0.119 32.108 32.500 -0.456 0.000 0.714 168 K HN 0.214 nan 8.250 nan 0.000 0.438 169 K N 0.362 120.679 120.400 -0.139 0.000 2.103 169 K HA -0.082 4.238 4.320 0.001 0.000 0.207 169 K C 1.905 178.445 176.600 -0.100 0.000 1.048 169 K CA 1.827 58.006 56.287 -0.181 0.000 0.930 169 K CB -0.872 31.477 32.500 -0.252 0.000 0.716 169 K HN 0.344 nan 8.250 nan 0.000 0.444 170 G N 0.780 109.549 108.800 -0.050 0.000 2.446 170 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 170 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 170 G C 1.504 176.290 174.900 -0.190 0.000 1.168 170 G CA 1.153 46.253 45.100 -0.000 0.000 0.771 170 G HN 0.319 nan 8.290 nan 0.000 0.551 171 L N 0.063 121.038 121.223 -0.413 0.000 2.141 171 L HA -0.029 4.311 4.340 0.001 0.000 0.209 171 L C 2.876 179.533 176.870 -0.355 0.000 1.094 171 L CA 1.111 55.598 54.840 -0.588 0.000 0.763 171 L CB -0.381 41.432 42.059 -0.409 0.000 0.908 171 L HN 0.304 nan 8.230 nan 0.000 0.437 172 E N 0.399 120.515 120.200 -0.141 0.000 2.072 172 E HA -0.203 4.148 4.350 0.001 0.000 0.191 172 E C 2.268 178.824 176.600 -0.074 0.000 0.985 172 E CA 1.188 57.541 56.400 -0.078 0.000 0.801 172 E CB -0.104 29.574 29.700 -0.037 0.000 0.750 172 E HN 0.470 nan 8.360 nan 0.000 0.452 173 I N 1.208 121.742 120.570 -0.059 0.000 2.286 173 I HA -0.262 3.908 4.170 0.001 0.000 0.248 173 I C 2.529 178.659 176.117 0.021 0.000 1.115 173 I CA 0.856 62.168 61.300 0.020 0.000 1.392 173 I CB -0.305 37.749 38.000 0.091 0.000 1.065 173 I HN 0.087 nan 8.210 nan 0.000 0.418 174 A N 1.152 123.912 122.820 -0.099 0.000 1.858 174 A HA -0.291 4.030 4.320 0.001 0.000 0.216 174 A C 2.297 179.893 177.584 0.019 0.000 1.190 174 A CA 2.276 54.240 52.037 -0.121 0.000 0.617 174 A CB -0.556 18.142 19.000 -0.504 0.000 0.827 174 A HN 0.319 nan 8.150 nan 0.000 0.443 175 K N 0.214 120.569 120.400 -0.074 0.000 2.063 175 K HA -0.187 4.133 4.320 0.001 0.000 0.208 175 K C 2.182 178.864 176.600 0.135 0.000 1.048 175 K CA 2.077 58.462 56.287 0.162 0.000 0.928 175 K CB -0.348 32.197 32.500 0.074 0.000 0.713 175 K HN 0.443 nan 8.250 nan 0.000 0.442 176 R N 0.026 120.574 120.500 0.080 0.000 2.073 176 R HA -0.011 4.329 4.340 0.001 0.000 0.234 176 R C 1.782 178.155 176.300 0.121 0.000 1.134 176 R CA 1.694 57.845 56.100 0.086 0.000 0.952 176 R CB -0.204 30.134 30.300 0.063 0.000 0.850 176 R HN 0.300 nan 8.270 nan 0.000 0.433 177 L N -0.001 121.313 121.223 0.152 0.000 2.592 177 L HA 0.277 4.617 4.340 0.001 0.000 0.227 177 L C 0.773 177.763 176.870 0.199 0.000 1.127 177 L CA 0.312 55.267 54.840 0.192 0.000 0.884 177 L CB 0.337 42.545 42.059 0.248 0.000 1.065 177 L HN 0.593 nan 8.230 nan 0.000 0.457 178 G N 1.320 110.240 108.800 0.200 0.000 2.272 178 G HA2 -0.249 3.712 3.960 0.001 0.000 0.280 178 G HA3 -0.249 3.712 3.960 0.001 0.000 0.280 178 G C 0.393 175.433 174.900 0.234 0.000 1.067 178 G CA 0.112 45.339 45.100 0.212 0.000 0.902 178 G HN 0.506 nan 8.290 nan 0.000 0.500 179 A N -0.405 122.584 122.820 0.283 0.000 2.498 179 A HA 0.535 4.855 4.320 0.001 0.000 0.239 179 A C 1.330 179.090 177.584 0.294 0.000 1.068 179 A CA 0.786 52.984 52.037 0.268 0.000 0.766 179 A CB 0.347 19.510 19.000 0.273 0.000 1.003 179 A HN 0.480 nan 8.150 nan 0.000 0.497 180 E N 1.119 121.436 120.200 0.194 0.000 2.216 180 E HA -0.027 4.323 4.350 0.001 0.000 0.192 180 E C 0.003 176.682 176.600 0.133 0.000 0.988 180 E CA 0.701 57.166 56.400 0.109 0.000 0.834 180 E CB 0.094 29.822 29.700 0.046 0.000 0.772 180 E HN 0.745 nan 8.360 nan 0.000 0.479 181 N N -0.693 118.169 118.700 0.270 0.000 2.647 181 N HA 0.235 4.975 4.740 0.001 0.000 0.266 181 N C -1.590 174.182 175.510 0.438 0.000 1.373 181 N CA -0.545 52.686 53.050 0.302 0.000 0.807 181 N CB 1.899 40.493 38.487 0.179 0.000 1.513 181 N HN -0.099 nan 8.380 nan 0.000 0.505 182 Y N 0.700 121.121 120.300 0.202 0.000 2.354 182 Y HA 0.420 4.970 4.550 0.001 0.000 0.330 182 Y C -1.320 174.375 175.900 -0.341 0.000 1.011 182 Y CA -0.548 57.514 58.100 -0.064 0.000 1.099 182 Y CB 1.160 39.557 38.460 -0.105 0.000 1.179 182 Y HN 0.208 nan 8.280 nan 0.000 0.442 183 V N 7.058 126.349 119.914 -1.038 0.000 2.472 183 V HA 0.398 4.519 4.120 0.001 0.000 0.290 183 V C -0.882 174.668 176.094 -0.907 0.000 1.037 183 V CA -0.512 61.225 62.300 -0.938 0.000 0.908 183 V CB 1.180 32.124 31.823 -1.465 0.000 0.985 183 V HN 0.608 nan 8.190 nan 0.000 0.454 184 F N 3.497 123.280 119.950 -0.277 0.000 2.444 184 F HA 0.482 5.010 4.527 0.001 0.000 0.342 184 F C -0.521 175.284 175.800 0.008 0.000 1.121 184 F CA -0.414 57.525 58.000 -0.102 0.000 0.997 184 F CB 1.517 40.522 39.000 0.008 0.000 1.130 184 F HN 0.567 nan 8.300 nan 0.000 0.454 185 W N 3.830 125.135 121.300 0.009 0.000 2.554 185 W HA 0.602 5.263 4.660 0.001 0.000 0.324 185 W C -0.013 176.465 176.519 -0.068 0.000 1.018 185 W CA -1.764 55.550 57.345 -0.052 0.000 1.243 185 W CB 1.822 31.221 29.460 -0.101 0.000 1.345 185 W HN 0.598 nan 8.180 nan 0.000 0.441 186 G N 3.761 112.145 108.800 -0.694 0.000 3.316 186 G HA2 0.285 4.246 3.960 0.001 0.000 0.255 186 G HA3 0.285 4.246 3.960 0.001 0.000 0.255 186 G C 1.005 175.214 174.900 -1.152 0.000 0.880 186 G CA 0.143 44.809 45.100 -0.724 0.000 1.956 186 G HN 0.873 nan 8.290 nan 0.000 0.634 187 G N 1.507 109.272 108.800 -1.725 0.000 2.469 187 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 187 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 187 G C 1.683 176.101 174.900 -0.804 0.000 1.150 187 G CA 0.279 44.267 45.100 -1.854 0.000 0.763 187 G HN 0.458 nan 8.290 nan 0.000 0.561 188 R N 0.517 120.717 120.500 -0.500 0.000 2.432 188 R HA 0.135 4.475 4.340 0.001 0.000 0.260 188 R C -0.122 176.006 176.300 -0.286 0.000 0.935 188 R CA -0.035 55.893 56.100 -0.286 0.000 1.080 188 R CB 0.480 30.713 30.300 -0.111 0.000 1.155 188 R HN 0.346 nan 8.270 nan 0.000 0.531 189 E N 1.553 121.523 120.200 -0.384 0.000 1.892 189 E HA 0.335 4.685 4.350 0.001 0.000 0.271 189 E C 0.451 176.727 176.600 -0.539 0.000 1.146 189 E CA -0.107 56.115 56.400 -0.297 0.000 1.096 189 E CB 0.816 30.365 29.700 -0.253 0.000 1.155 189 E HN 0.331 nan 8.360 nan 0.000 0.458 190 G N 1.419 109.787 108.800 -0.720 0.000 2.562 190 G HA2 0.366 4.326 3.960 0.001 0.000 0.190 190 G HA3 0.366 4.326 3.960 0.001 0.000 0.190 190 G C -1.659 172.881 174.900 -0.600 0.000 1.196 190 G CA -0.513 43.842 45.100 -1.242 0.000 0.986 190 G HN 0.289 nan 8.290 nan 0.000 0.512 191 Y N -1.421 118.676 120.300 -0.338 0.000 2.597 191 Y HA 0.828 5.379 4.550 0.001 0.000 0.340 191 Y C 0.420 176.288 175.900 -0.052 0.000 1.097 191 Y CA -0.728 57.303 58.100 -0.114 0.000 1.037 191 Y CB 1.745 40.193 38.460 -0.020 0.000 1.305 191 Y HN 0.637 nan 8.280 nan 0.000 0.463 192 E N 0.305 120.674 120.200 0.281 0.000 2.340 192 E HA 0.151 4.501 4.350 0.001 0.000 0.198 192 E C -0.488 176.278 176.600 0.278 0.000 0.961 192 E CA 0.713 57.227 56.400 0.191 0.000 0.905 192 E CB 0.635 30.402 29.700 0.112 0.000 0.884 192 E HN 0.730 nan 8.360 nan 0.000 0.491 193 T N -0.729 113.991 114.554 0.277 0.000 3.097 193 T HA 0.225 4.576 4.350 0.001 0.000 0.332 193 T C 0.406 175.003 174.700 -0.172 0.000 1.269 193 T CA -0.630 61.525 62.100 0.092 0.000 1.076 193 T CB 1.160 70.052 68.868 0.041 0.000 1.209 193 T HN 0.083 nan 8.240 nan 0.000 0.474 194 L N 3.648 124.611 121.223 -0.432 0.000 2.201 194 L HA -0.011 4.330 4.340 0.001 0.000 0.212 194 L C 2.089 178.821 176.870 -0.230 0.000 1.105 194 L CA 0.632 55.160 54.840 -0.520 0.000 0.775 194 L CB -0.263 41.493 42.059 -0.504 0.000 0.913 194 L HN 0.614 nan 8.230 nan 0.000 0.440 195 L N 0.420 121.558 121.223 -0.140 0.000 2.137 195 L HA -0.258 4.082 4.340 0.001 0.000 0.213 195 L C 1.820 178.649 176.870 -0.068 0.000 1.085 195 L CA 2.021 56.812 54.840 -0.082 0.000 0.760 195 L CB -0.874 41.155 42.059 -0.049 0.000 0.893 195 L HN 0.588 nan 8.230 nan 0.000 0.434 196 N N -3.695 114.965 118.700 -0.066 0.000 2.235 196 N HA 0.052 4.792 4.740 0.001 0.000 0.231 196 N C -0.252 175.227 175.510 -0.052 0.000 1.177 196 N CA -0.138 52.879 53.050 -0.054 0.000 0.874 196 N CB 0.399 38.857 38.487 -0.049 0.000 1.097 196 N HN 0.030 nan 8.380 nan 0.000 0.518 197 T N 0.822 115.337 114.554 -0.065 0.000 2.771 197 T HA 0.088 4.439 4.350 0.001 0.000 0.281 197 T C -1.130 173.558 174.700 -0.020 0.000 0.982 197 T CA -0.373 61.708 62.100 -0.032 0.000 0.978 197 T CB 1.771 70.607 68.868 -0.054 0.000 0.930 197 T HN 0.065 nan 8.240 nan 0.000 0.447 198 D N 3.724 124.131 120.400 0.013 0.000 2.500 198 D HA 0.160 4.801 4.640 0.001 0.000 0.219 198 D C 1.094 177.422 176.300 0.045 0.000 1.137 198 D CA -0.373 53.636 54.000 0.015 0.000 0.946 198 D CB 0.509 41.317 40.800 0.012 0.000 1.022 198 D HN 0.506 nan 8.370 nan 0.000 0.518 199 M N 3.624 123.251 119.600 0.044 0.000 2.086 199 M HA -0.212 4.268 4.480 0.001 0.000 0.261 199 M C 1.877 178.180 176.300 0.005 0.000 1.067 199 M CA 1.641 56.977 55.300 0.060 0.000 1.116 199 M CB 0.139 32.777 32.600 0.063 0.000 1.348 199 M HN 0.216 nan 8.290 nan 0.000 0.407 200 K N 0.259 120.671 120.400 0.020 0.000 2.097 200 K HA -0.208 4.113 4.320 0.001 0.000 0.206 200 K C 1.742 178.374 176.600 0.053 0.000 1.049 200 K CA 1.719 58.030 56.287 0.041 0.000 0.933 200 K CB -0.671 31.853 32.500 0.039 0.000 0.717 200 K HN 0.370 nan 8.250 nan 0.000 0.442 201 L N 1.761 123.008 121.223 0.040 0.000 1.994 201 L HA -0.103 4.237 4.340 0.001 0.000 0.208 201 L C 1.971 178.871 176.870 0.050 0.000 1.071 201 L CA 1.838 56.704 54.840 0.042 0.000 0.745 201 L CB -0.584 41.494 42.059 0.031 0.000 0.892 201 L HN 0.326 nan 8.230 nan 0.000 0.431 202 E N -0.423 119.810 120.200 0.054 0.000 2.070 202 E HA -0.265 4.085 4.350 0.001 0.000 0.197 202 E C 2.262 178.860 176.600 -0.002 0.000 1.004 202 E CA 1.788 58.231 56.400 0.073 0.000 0.805 202 E CB -0.365 29.435 29.700 0.167 0.000 0.744 202 E HN 0.526 nan 8.360 nan 0.000 0.451 203 L N 1.018 122.190 121.223 -0.085 0.000 2.056 203 L HA -0.186 4.154 4.340 0.001 0.000 0.207 203 L C 2.107 178.975 176.870 -0.003 0.000 1.078 203 L CA 0.894 55.705 54.840 -0.048 0.000 0.749 203 L CB -0.366 41.715 42.059 0.038 0.000 0.901 203 L HN 0.038 nan 8.230 nan 0.000 0.433 204 D N 0.251 120.675 120.400 0.041 0.000 2.123 204 D HA -0.191 4.449 4.640 0.001 0.000 0.196 204 D C 1.918 178.213 176.300 -0.008 0.000 0.992 204 D CA 1.354 55.360 54.000 0.011 0.000 0.833 204 D CB -0.284 40.573 40.800 0.096 0.000 0.954 204 D HN 0.374 nan 8.370 nan 0.000 0.455 205 N N -0.387 118.357 118.700 0.072 0.000 2.216 205 N HA -0.104 4.637 4.740 0.001 0.000 0.183 205 N C 1.669 177.367 175.510 0.312 0.000 1.017 205 N CA 0.040 53.211 53.050 0.202 0.000 0.861 205 N CB 0.053 38.671 38.487 0.217 0.000 0.986 205 N HN 0.009 nan 8.380 nan 0.000 0.428 206 L N 1.479 122.791 121.223 0.147 0.000 2.046 206 L HA -0.065 4.276 4.340 0.001 0.000 0.208 206 L C 2.139 179.127 176.870 0.196 0.000 1.077 206 L CA 1.412 56.306 54.840 0.091 0.000 0.747 206 L CB -0.836 41.178 42.059 -0.075 0.000 0.896 206 L HN 0.069 nan 8.230 nan 0.000 0.432 207 A N -0.703 122.177 122.820 0.099 0.000 1.898 207 A HA -0.177 4.143 4.320 0.001 0.000 0.216 207 A C 2.436 180.121 177.584 0.168 0.000 1.181 207 A CA 1.482 53.491 52.037 -0.046 0.000 0.620 207 A CB -0.475 18.000 19.000 -0.875 0.000 0.819 207 A HN 0.464 nan 8.150 nan 0.000 0.442 208 R N -2.022 118.598 120.500 0.200 0.000 2.081 208 R HA -0.109 4.232 4.340 0.001 0.000 0.235 208 R C 1.983 178.521 176.300 0.397 0.000 1.131 208 R CA 1.569 57.839 56.100 0.283 0.000 0.960 208 R CB -0.479 29.962 30.300 0.235 0.000 0.856 208 R HN 0.582 nan 8.270 nan 0.000 0.436 209 F N 1.540 121.667 119.950 0.296 0.000 2.046 209 F HA -0.206 4.321 4.527 0.001 0.000 0.297 209 F C 1.989 177.827 175.800 0.064 0.000 1.123 209 F CA 1.577 59.655 58.000 0.130 0.000 1.199 209 F CB -0.272 38.649 39.000 -0.131 0.000 0.972 209 F HN -0.095 nan 8.300 nan 0.000 0.474 210 L N -0.809 120.545 121.223 0.219 0.000 2.127 210 L HA -0.273 4.067 4.340 0.001 0.000 0.211 210 L C 2.602 179.520 176.870 0.080 0.000 1.089 210 L CA 1.202 56.081 54.840 0.065 0.000 0.757 210 L CB -1.047 41.011 42.059 -0.002 0.000 0.899 210 L HN 0.276 nan 8.230 nan 0.000 0.434 211 H N -0.167 118.964 119.070 0.101 0.000 2.321 211 H HA -0.115 4.441 4.556 0.001 0.000 0.300 211 H C 2.404 177.743 175.328 0.019 0.000 1.087 211 H CA 1.633 57.710 56.048 0.049 0.000 1.319 211 H CB -0.024 29.767 29.762 0.050 0.000 1.379 211 H HN 0.341 nan 8.280 nan 0.000 0.501 212 M N -0.268 119.416 119.600 0.140 0.000 2.149 212 M HA -0.145 4.335 4.480 0.001 0.000 0.261 212 M C 2.714 179.037 176.300 0.038 0.000 1.064 212 M CA 1.364 56.699 55.300 0.058 0.000 1.102 212 M CB -0.194 32.406 32.600 0.001 0.000 1.369 212 M HN 0.218 nan 8.290 nan 0.000 0.408 213 A N 0.313 123.141 122.820 0.013 0.000 1.855 213 A HA -0.123 4.198 4.320 0.001 0.000 0.215 213 A C 2.212 179.996 177.584 0.333 0.000 1.191 213 A CA 1.868 54.000 52.037 0.158 0.000 0.613 213 A CB -1.236 17.885 19.000 0.202 0.000 0.829 213 A HN 0.437 nan 8.150 nan 0.000 0.442 214 V N -1.611 118.454 119.914 0.252 0.000 2.720 214 V HA -0.188 3.933 4.120 0.001 0.000 0.256 214 V C 1.598 177.622 176.094 -0.117 0.000 1.082 214 V CA 2.617 64.874 62.300 -0.072 0.000 1.101 214 V CB -0.774 30.766 31.823 -0.473 0.000 0.693 214 V HN 0.403 nan 8.190 nan 0.000 0.479 215 D N -0.613 119.780 120.400 -0.011 0.000 2.123 215 D HA -0.105 4.535 4.640 0.001 0.000 0.200 215 D C 1.906 178.241 176.300 0.059 0.000 0.976 215 D CA 1.778 55.785 54.000 0.013 0.000 0.831 215 D CB -0.304 40.530 40.800 0.056 0.000 0.974 215 D HN 0.627 nan 8.370 nan 0.000 0.469 216 Y N 1.750 122.043 120.300 -0.012 0.000 2.200 216 Y HA -0.109 4.441 4.550 0.001 0.000 0.290 216 Y C 2.225 178.124 175.900 -0.002 0.000 1.137 216 Y CA 1.303 59.395 58.100 -0.014 0.000 1.163 216 Y CB -0.454 37.988 38.460 -0.031 0.000 0.988 216 Y HN -0.065 nan 8.280 nan 0.000 0.518 217 A N 0.173 123.019 122.820 0.043 0.000 1.940 217 A HA -0.241 4.080 4.320 0.001 0.000 0.219 217 A C 2.247 179.779 177.584 -0.086 0.000 1.176 217 A CA 2.127 54.170 52.037 0.010 0.000 0.631 217 A CB -0.542 18.487 19.000 0.047 0.000 0.814 217 A HN 0.516 nan 8.150 nan 0.000 0.446 218 K N -0.859 119.475 120.400 -0.111 0.000 2.062 218 K HA -0.113 4.207 4.320 0.001 0.000 0.205 218 K C 2.169 178.698 176.600 -0.118 0.000 1.051 218 K CA 1.209 57.433 56.287 -0.105 0.000 0.941 218 K CB -0.144 32.306 32.500 -0.084 0.000 0.719 218 K HN 0.662 nan 8.250 nan 0.000 0.440 219 E N 1.356 121.465 120.200 -0.151 0.000 2.058 219 E HA -0.211 4.139 4.350 0.001 0.000 0.194 219 E C 1.899 178.363 176.600 -0.226 0.000 0.997 219 E CA 1.572 57.870 56.400 -0.170 0.000 0.801 219 E CB -0.075 29.523 29.700 -0.170 0.000 0.746 219 E HN 0.427 nan 8.360 nan 0.000 0.450 220 I N -2.979 117.368 120.570 -0.372 0.000 3.564 220 I HA 0.249 4.420 4.170 0.001 0.000 0.294 220 I C 1.024 177.063 176.117 -0.130 0.000 1.289 220 I CA 0.674 61.798 61.300 -0.292 0.000 1.325 220 I CB -0.055 37.690 38.000 -0.425 0.000 1.039 220 I HN 0.169 nan 8.210 nan 0.000 0.474 221 G N 1.755 110.496 108.800 -0.099 0.000 2.324 221 G HA2 -0.333 3.628 3.960 0.001 0.000 0.292 221 G HA3 -0.333 3.628 3.960 0.001 0.000 0.292 221 G C 0.211 175.128 174.900 0.028 0.000 1.079 221 G CA 0.385 45.458 45.100 -0.045 0.000 1.026 221 G HN 0.494 nan 8.290 nan 0.000 0.506 222 F N 1.818 121.692 119.950 -0.126 0.000 2.039 222 F HA 0.057 4.584 4.527 0.001 0.000 0.294 222 F C 1.889 177.650 175.800 -0.065 0.000 1.130 222 F CA 2.588 60.537 58.000 -0.084 0.000 1.189 222 F CB -0.216 38.742 39.000 -0.069 0.000 0.983 222 F HN 0.876 nan 8.300 nan 0.000 0.471 223 D N -0.921 119.213 120.400 -0.444 0.000 3.041 223 D HA -0.127 4.513 4.640 0.001 0.000 0.220 223 D C -0.022 175.825 176.300 -0.756 0.000 1.157 223 D CA 1.005 54.707 54.000 -0.497 0.000 0.876 223 D CB -2.012 38.626 40.800 -0.270 0.000 1.107 223 D HN 0.625 nan 8.370 nan 0.000 0.422 224 G N -0.996 106.886 108.800 -1.531 0.000 2.488 224 G HA2 0.494 4.455 3.960 0.001 0.000 0.318 224 G HA3 0.494 4.455 3.960 0.001 0.000 0.318 224 G C -0.633 174.048 174.900 -0.365 0.000 1.188 224 G CA -0.548 43.941 45.100 -1.017 0.000 0.944 224 G HN 0.298 nan 8.290 nan 0.000 0.495 225 Q N -0.017 119.743 119.800 -0.066 0.000 2.295 225 Q HA 0.334 4.675 4.340 0.001 0.000 0.259 225 Q C -0.921 175.258 176.000 0.297 0.000 0.976 225 Q CA -0.416 55.414 55.803 0.046 0.000 0.923 225 Q CB 0.275 29.024 28.738 0.017 0.000 1.185 225 Q HN 0.204 nan 8.270 nan 0.000 0.410 226 F N 4.406 124.359 119.950 0.004 0.000 2.495 226 F HA 0.298 4.825 4.527 0.001 0.000 0.365 226 F C -0.011 175.868 175.800 0.132 0.000 1.090 226 F CA -0.499 57.542 58.000 0.069 0.000 1.235 226 F CB 0.244 39.038 39.000 -0.344 0.000 1.119 226 F HN 0.475 nan 8.300 nan 0.000 0.562 227 L N 5.139 126.591 121.223 0.381 0.000 2.401 227 L HA 0.551 4.891 4.340 0.001 0.000 0.266 227 L C -0.677 176.416 176.870 0.371 0.000 0.991 227 L CA -0.666 54.331 54.840 0.260 0.000 0.818 227 L CB 2.635 44.669 42.059 -0.043 0.000 1.321 227 L HN 0.365 nan 8.230 nan 0.000 0.413 228 I N 1.944 122.728 120.570 0.358 0.000 2.433 228 I HA 0.275 4.446 4.170 0.001 0.000 0.292 228 I C -0.280 176.032 176.117 0.325 0.000 1.001 228 I CA -0.387 61.111 61.300 0.331 0.000 1.119 228 I CB 2.234 40.398 38.000 0.274 0.000 1.289 228 I HN 0.629 nan 8.210 nan 0.000 0.438 229 E N 8.870 129.217 120.200 0.244 0.000 2.063 229 E HA 0.359 4.709 4.350 0.001 0.000 0.265 229 E C -2.407 174.376 176.600 0.305 0.000 0.919 229 E CA -1.985 54.559 56.400 0.239 0.000 0.756 229 E CB 1.187 30.974 29.700 0.146 0.000 1.120 229 E HN 0.241 nan 8.360 nan 0.000 0.414 230 P HA 0.129 nan 4.420 nan 0.000 0.274 230 P C -1.082 176.273 177.300 0.091 0.000 1.237 230 P CA -0.254 62.897 63.100 0.087 0.000 0.793 230 P CB 1.077 32.748 31.700 -0.049 0.000 0.977 231 K N 2.029 122.380 120.400 -0.081 0.000 2.569 231 K HA 0.311 4.631 4.320 0.001 0.000 0.259 231 K C -2.473 173.876 176.600 -0.419 0.000 0.932 231 K CA -1.520 54.579 56.287 -0.313 0.000 0.833 231 K CB 2.108 34.374 32.500 -0.390 0.000 1.340 231 K HN -0.006 nan 8.250 nan 0.000 0.429 232 P HA -0.132 nan 4.420 nan 0.000 0.217 232 P C -0.799 176.225 177.300 -0.460 0.000 1.151 232 P CA 1.046 63.562 63.100 -0.975 0.000 0.828 232 P CB 0.119 31.105 31.700 -1.191 0.000 0.788 233 K N -2.272 117.925 120.400 -0.339 0.000 2.770 233 K HA 0.306 4.626 4.320 0.001 0.000 0.289 233 K C -1.357 175.148 176.600 -0.158 0.000 1.051 233 K CA -0.873 55.279 56.287 -0.226 0.000 0.814 233 K CB 0.679 33.104 32.500 -0.125 0.000 1.512 233 K HN -0.112 nan 8.250 nan 0.000 0.368 234 E N 0.272 120.410 120.200 -0.104 0.000 7.199 234 E HA -0.101 4.249 4.350 0.001 0.000 0.263 234 E C -2.197 174.390 176.600 -0.022 0.000 1.009 234 E CA 0.012 56.389 56.400 -0.039 0.000 1.473 234 E CB -0.219 29.489 29.700 0.013 0.000 0.927 234 E HN 0.498 nan 8.360 nan 0.000 0.276 235 P HA -0.094 nan 4.420 nan 0.000 0.217 235 P C 0.256 177.501 177.300 -0.091 0.000 1.151 235 P CA 1.585 64.651 63.100 -0.057 0.000 0.828 235 P CB -0.049 31.620 31.700 -0.053 0.000 0.788 236 T N -1.839 112.618 114.554 -0.162 0.000 2.903 236 T HA 0.022 4.373 4.350 0.001 0.000 0.314 236 T C 1.187 175.790 174.700 -0.162 0.000 1.078 236 T CA -0.420 61.567 62.100 -0.189 0.000 1.114 236 T CB 0.981 69.656 68.868 -0.322 0.000 0.987 236 T HN 0.047 nan 8.240 nan 0.000 0.548 237 K N 0.463 120.781 120.400 -0.137 0.000 2.097 237 K HA -0.129 4.192 4.320 0.001 0.000 0.205 237 K C 0.388 176.896 176.600 -0.152 0.000 1.050 237 K CA 1.079 57.315 56.287 -0.086 0.000 0.938 237 K CB -0.007 32.501 32.500 0.013 0.000 0.718 237 K HN 0.882 nan 8.250 nan 0.000 0.442 238 H N -0.128 118.626 119.070 -0.527 0.000 2.934 238 H HA 0.229 4.785 4.556 0.001 0.000 0.340 238 H C -1.758 173.229 175.328 -0.567 0.000 1.008 238 H CA -0.704 55.020 56.048 -0.540 0.000 1.317 238 H CB 1.450 30.674 29.762 -0.898 0.000 1.670 238 H HN 0.038 nan 8.280 nan 0.000 0.516 239 Q N 4.169 123.476 119.800 -0.823 0.000 2.241 239 Q HA 0.152 4.492 4.340 0.001 0.000 0.254 239 Q C 0.042 175.640 176.000 -0.669 0.000 0.917 239 Q CA -0.713 54.671 55.803 -0.697 0.000 0.919 239 Q CB 0.842 29.281 28.738 -0.499 0.000 1.237 239 Q HN 0.749 nan 8.270 nan 0.000 0.434 240 Y N 1.504 121.610 120.300 -0.324 0.000 2.128 240 Y HA -0.203 4.348 4.550 0.001 0.000 0.284 240 Y C 0.439 176.258 175.900 -0.135 0.000 1.154 240 Y CA 1.394 59.401 58.100 -0.156 0.000 1.149 240 Y CB -0.147 38.212 38.460 -0.168 0.000 0.976 240 Y HN 0.657 nan 8.280 nan 0.000 0.505 241 D N -0.203 120.165 120.400 -0.053 0.000 2.688 241 D HA 0.030 4.671 4.640 0.001 0.000 0.228 241 D C 0.960 177.253 176.300 -0.012 0.000 1.116 241 D CA -0.094 53.884 54.000 -0.036 0.000 1.023 241 D CB -0.994 39.761 40.800 -0.075 0.000 1.100 241 D HN 0.137 nan 8.370 nan 0.000 0.487 242 F N 0.809 120.678 119.950 -0.135 0.000 2.161 242 F HA -0.110 4.417 4.527 0.001 0.000 0.300 242 F C 0.430 176.201 175.800 -0.049 0.000 1.089 242 F CA 1.160 59.077 58.000 -0.139 0.000 1.282 242 F CB 0.384 39.347 39.000 -0.062 0.000 1.010 242 F HN 0.037 nan 8.300 nan 0.000 0.485 243 D N -2.645 117.867 120.400 0.186 0.000 2.579 243 D HA 0.243 4.884 4.640 0.001 0.000 0.257 243 D C 0.769 177.012 176.300 -0.096 0.000 1.176 243 D CA -0.346 53.736 54.000 0.136 0.000 0.914 243 D CB 2.062 43.046 40.800 0.307 0.000 1.431 243 D HN -0.216 nan 8.370 nan 0.000 0.454 244 V N 0.864 120.654 119.914 -0.207 0.000 2.295 244 V HA -0.202 3.918 4.120 0.001 0.000 0.246 244 V C 2.170 178.030 176.094 -0.391 0.000 1.049 244 V CA 2.605 64.543 62.300 -0.603 0.000 1.024 244 V CB -0.588 30.984 31.823 -0.420 0.000 0.648 244 V HN 0.717 nan 8.190 nan 0.000 0.447 245 A N -0.524 122.217 122.820 -0.131 0.000 1.902 245 A HA -0.225 4.096 4.320 0.001 0.000 0.217 245 A C 2.388 179.990 177.584 0.031 0.000 1.181 245 A CA 2.534 54.547 52.037 -0.040 0.000 0.623 245 A CB -1.015 17.998 19.000 0.022 0.000 0.818 245 A HN 0.518 nan 8.150 nan 0.000 0.443 246 T N 0.414 115.018 114.554 0.083 0.000 2.708 246 T HA -0.035 4.315 4.350 0.001 0.000 0.266 246 T C 2.220 177.010 174.700 0.150 0.000 1.037 246 T CA 1.652 63.832 62.100 0.133 0.000 1.146 246 T CB -0.489 68.499 68.868 0.201 0.000 0.865 246 T HN 0.598 nan 8.240 nan 0.000 0.435 247 A N 1.342 124.221 122.820 0.098 0.000 1.933 247 A HA -0.010 4.311 4.320 0.001 0.000 0.218 247 A C 2.243 180.034 177.584 0.345 0.000 1.175 247 A CA 1.252 53.403 52.037 0.189 0.000 0.628 247 A CB -0.812 18.261 19.000 0.122 0.000 0.814 247 A HN 0.398 nan 8.150 nan 0.000 0.444 248 L N -0.018 121.377 121.223 0.286 0.000 2.012 248 L HA -0.123 4.218 4.340 0.001 0.000 0.210 248 L C 2.663 179.646 176.870 0.188 0.000 1.073 248 L CA 2.325 57.335 54.840 0.284 0.000 0.748 248 L CB -0.976 41.151 42.059 0.114 0.000 0.891 248 L HN 0.355 nan 8.230 nan 0.000 0.431 249 A N -0.817 122.097 122.820 0.156 0.000 1.892 249 A HA -0.309 4.011 4.320 0.001 0.000 0.218 249 A C 2.306 179.990 177.584 0.167 0.000 1.188 249 A CA 2.122 54.237 52.037 0.130 0.000 0.631 249 A CB -1.314 17.758 19.000 0.120 0.000 0.822 249 A HN 0.598 nan 8.150 nan 0.000 0.447 250 F N 0.628 120.644 119.950 0.110 0.000 2.069 250 F HA -0.164 4.364 4.527 0.001 0.000 0.298 250 F C 1.928 177.857 175.800 0.215 0.000 1.113 250 F CA 1.973 60.075 58.000 0.171 0.000 1.214 250 F CB -0.391 38.691 39.000 0.137 0.000 0.978 250 F HN 0.146 nan 8.300 nan 0.000 0.474 251 L N 0.008 121.335 121.223 0.174 0.000 2.079 251 L HA -0.256 4.084 4.340 0.001 0.000 0.210 251 L C 2.513 179.390 176.870 0.012 0.000 1.081 251 L CA 1.558 56.428 54.840 0.050 0.000 0.752 251 L CB -0.890 41.262 42.059 0.156 0.000 0.896 251 L HN 0.299 nan 8.230 nan 0.000 0.433 252 Q N -0.781 119.035 119.800 0.027 0.000 2.079 252 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 252 Q C 2.231 178.186 176.000 -0.074 0.000 0.974 252 Q CA 1.860 57.663 55.803 0.001 0.000 0.840 252 Q CB -0.224 28.525 28.738 0.019 0.000 0.898 252 Q HN 0.452 nan 8.270 nan 0.000 0.430 253 T N 0.116 114.573 114.554 -0.161 0.000 2.759 253 T HA -0.164 4.187 4.350 0.001 0.000 0.269 253 T C 0.771 175.166 174.700 -0.508 0.000 1.042 253 T CA 1.329 63.208 62.100 -0.369 0.000 1.140 253 T CB -0.188 68.363 68.868 -0.529 0.000 0.864 253 T HN 0.321 nan 8.240 nan 0.000 0.455 254 Y N 0.124 120.290 120.300 -0.224 0.000 2.524 254 Y HA 0.436 4.986 4.550 0.001 0.000 0.266 254 Y C 1.660 177.585 175.900 0.041 0.000 1.180 254 Y CA -0.539 57.478 58.100 -0.137 0.000 1.244 254 Y CB -0.024 38.258 38.460 -0.298 0.000 1.125 254 Y HN 0.257 nan 8.280 nan 0.000 0.524 255 G N 1.061 109.934 108.800 0.122 0.000 2.249 255 G HA2 -0.303 3.658 3.960 0.001 0.000 0.273 255 G HA3 -0.303 3.658 3.960 0.001 0.000 0.273 255 G C 0.523 175.585 174.900 0.271 0.000 1.036 255 G CA 0.679 45.884 45.100 0.175 0.000 0.824 255 G HN 0.514 nan 8.290 nan 0.000 0.504 256 L N -0.810 120.544 121.223 0.218 0.000 2.640 256 L HA 0.267 4.607 4.340 0.001 0.000 0.230 256 L C 2.468 179.569 176.870 0.385 0.000 1.123 256 L CA 0.468 55.508 54.840 0.334 0.000 0.900 256 L CB 0.083 42.245 42.059 0.171 0.000 1.146 256 L HN 0.282 nan 8.230 nan 0.000 0.484 257 K N 0.734 121.242 120.400 0.180 0.000 2.103 257 K HA -0.200 4.121 4.320 0.001 0.000 0.207 257 K C 0.976 177.587 176.600 0.019 0.000 1.048 257 K CA 1.554 57.906 56.287 0.109 0.000 0.930 257 K CB 0.139 32.672 32.500 0.055 0.000 0.716 257 K HN 0.328 nan 8.250 nan 0.000 0.444 258 D N -0.496 119.803 120.400 -0.168 0.000 2.312 258 D HA -0.109 4.531 4.640 0.001 0.000 0.211 258 D C 1.160 177.200 176.300 -0.433 0.000 0.964 258 D CA 0.862 54.648 54.000 -0.356 0.000 0.877 258 D CB 0.012 40.505 40.800 -0.511 0.000 0.924 258 D HN 0.356 nan 8.370 nan 0.000 0.515 259 Y N -0.974 119.314 120.300 -0.019 0.000 2.500 259 Y HA 0.189 4.740 4.550 0.001 0.000 0.270 259 Y C 0.550 176.226 175.900 -0.374 0.000 1.134 259 Y CA -0.030 57.932 58.100 -0.229 0.000 1.293 259 Y CB 0.082 38.361 38.460 -0.301 0.000 1.063 259 Y HN -0.210 nan 8.280 nan 0.000 0.534 260 F N -0.108 119.892 119.950 0.083 0.000 2.579 260 F HA 0.592 5.120 4.527 0.001 0.000 0.324 260 F C 0.071 175.770 175.800 -0.169 0.000 1.058 260 F CA -1.294 56.725 58.000 0.032 0.000 0.944 260 F CB 1.795 40.809 39.000 0.022 0.000 1.245 260 F HN -0.412 nan 8.300 nan 0.000 0.477 261 K N 0.487 120.889 120.400 0.003 0.000 2.439 261 K HA 0.629 4.950 4.320 0.001 0.000 0.260 261 K C -1.782 174.665 176.600 -0.255 0.000 1.032 261 K CA -0.880 55.277 56.287 -0.217 0.000 0.882 261 K CB 2.107 34.574 32.500 -0.054 0.000 1.420 261 K HN 0.282 nan 8.250 nan 0.000 0.455 262 F N 0.791 120.820 119.950 0.132 0.000 2.458 262 F HA 0.329 4.857 4.527 0.001 0.000 0.330 262 F C 0.502 176.342 175.800 0.066 0.000 1.082 262 F CA -0.855 57.210 58.000 0.107 0.000 0.995 262 F CB 1.140 40.198 39.000 0.097 0.000 1.170 262 F HN 0.302 nan 8.300 nan 0.000 0.478 263 N N 3.789 122.645 118.700 0.260 0.000 2.469 263 N HA 0.294 5.034 4.740 0.001 0.000 0.253 263 N C -1.461 174.138 175.510 0.148 0.000 0.970 263 N CA -0.311 52.807 53.050 0.113 0.000 0.940 263 N CB 0.573 39.017 38.487 -0.072 0.000 1.128 263 N HN 0.337 nan 8.380 nan 0.000 0.503 264 I N 2.318 122.990 120.570 0.172 0.000 2.331 264 I HA 0.261 4.432 4.170 0.001 0.000 0.292 264 I C 0.456 176.669 176.117 0.161 0.000 0.998 264 I CA -0.399 61.019 61.300 0.196 0.000 1.267 264 I CB 1.080 39.245 38.000 0.276 0.000 1.386 264 I HN 0.557 nan 8.210 nan 0.000 0.476 265 E N 4.286 124.486 120.200 0.000 0.000 2.158 265 E HA 0.551 4.901 4.350 0.001 0.000 0.271 265 E C 0.555 176.938 176.600 -0.361 0.000 0.911 265 E CA -0.495 55.749 56.400 -0.261 0.000 0.767 265 E CB 2.050 31.360 29.700 -0.650 0.000 1.120 265 E HN 0.708 nan 8.360 nan 0.000 0.405 266 A N 4.647 127.011 122.820 -0.761 0.000 1.869 266 A HA -0.311 4.009 4.320 0.001 0.000 0.218 266 A C 1.869 179.214 177.584 -0.399 0.000 1.203 266 A CA 2.317 53.739 52.037 -1.025 0.000 0.638 266 A CB -0.945 17.282 19.000 -1.288 0.000 0.831 266 A HN 0.943 nan 8.150 nan 0.000 0.450 267 N N -1.678 116.828 118.700 -0.323 0.000 2.192 267 N HA -0.230 4.511 4.740 0.001 0.000 0.188 267 N C 1.637 177.139 175.510 -0.014 0.000 1.013 267 N CA 1.454 54.411 53.050 -0.155 0.000 0.863 267 N CB -0.241 38.169 38.487 -0.127 0.000 0.990 267 N HN 0.795 nan 8.380 nan 0.000 0.430 268 H N -1.115 117.864 119.070 -0.152 0.000 2.395 268 H HA 0.019 4.575 4.556 0.001 0.000 0.299 268 H C 2.108 177.367 175.328 -0.116 0.000 1.070 268 H CA 0.647 56.616 56.048 -0.131 0.000 1.356 268 H CB 0.113 29.809 29.762 -0.109 0.000 1.401 268 H HN 0.323 nan 8.280 nan 0.000 0.524 269 A N 0.859 123.725 122.820 0.077 0.000 1.873 269 A HA -0.193 4.127 4.320 0.001 0.000 0.215 269 A C 2.587 180.188 177.584 0.028 0.000 1.186 269 A CA 1.990 54.097 52.037 0.116 0.000 0.616 269 A CB -1.023 18.117 19.000 0.235 0.000 0.823 269 A HN 0.547 nan 8.150 nan 0.000 0.442 270 T N -2.121 112.429 114.554 -0.007 0.000 2.788 270 T HA -0.108 4.243 4.350 0.001 0.000 0.268 270 T C 1.718 176.355 174.700 -0.106 0.000 1.044 270 T CA 1.565 63.637 62.100 -0.046 0.000 1.139 270 T CB -0.414 68.422 68.868 -0.054 0.000 0.867 270 T HN 0.102 nan 8.240 nan 0.000 0.454 271 L N 1.306 122.459 121.223 -0.116 0.000 2.201 271 L HA 0.344 4.685 4.340 0.001 0.000 0.212 271 L C 2.758 179.481 176.870 -0.245 0.000 1.105 271 L CA 1.401 56.150 54.840 -0.153 0.000 0.775 271 L CB -0.814 41.164 42.059 -0.135 0.000 0.913 271 L HN 0.460 nan 8.230 nan 0.000 0.440 272 A N -1.385 121.235 122.820 -0.334 0.000 2.238 272 A HA 0.389 4.709 4.320 0.001 0.000 0.208 272 A C 1.626 178.891 177.584 -0.533 0.000 1.177 272 A CA 0.610 52.335 52.037 -0.520 0.000 0.804 272 A CB -0.728 17.930 19.000 -0.571 0.000 0.823 272 A HN 0.606 nan 8.150 nan 0.000 0.482 273 G N -0.889 107.688 108.800 -0.371 0.000 2.137 273 G HA2 -0.184 3.776 3.960 0.001 0.000 0.237 273 G HA3 -0.184 3.776 3.960 0.001 0.000 0.237 273 G C -0.101 174.622 174.900 -0.295 0.000 1.002 273 G CA 0.300 45.228 45.100 -0.287 0.000 0.702 273 G HN 0.690 nan 8.290 nan 0.000 0.515 274 H N -0.104 118.939 119.070 -0.046 0.000 2.710 274 H HA 0.707 5.263 4.556 0.001 0.000 0.361 274 H C 0.745 176.085 175.328 0.021 0.000 1.175 274 H CA 0.132 56.137 56.048 -0.073 0.000 1.206 274 H CB 1.217 30.958 29.762 -0.034 0.000 1.750 274 H HN 0.397 nan 8.280 nan 0.000 0.553 275 T N -1.451 113.227 114.554 0.207 0.000 2.913 275 T HA 0.068 4.418 4.350 0.001 0.000 0.287 275 T C 1.250 176.142 174.700 0.321 0.000 1.008 275 T CA -0.606 61.618 62.100 0.207 0.000 1.067 275 T CB 0.692 69.652 68.868 0.154 0.000 0.996 275 T HN 0.352 nan 8.240 nan 0.000 0.513 276 F N 2.277 122.292 119.950 0.108 0.000 2.087 276 F HA -0.113 4.415 4.527 0.001 0.000 0.299 276 F C 2.021 177.891 175.800 0.116 0.000 1.100 276 F CA 1.863 59.928 58.000 0.108 0.000 1.226 276 F CB -1.066 37.991 39.000 0.094 0.000 0.983 276 F HN 0.821 nan 8.300 nan 0.000 0.479 277 E N -1.195 119.066 120.200 0.103 0.000 2.058 277 E HA -0.303 4.048 4.350 0.001 0.000 0.194 277 E C 2.060 178.669 176.600 0.016 0.000 0.997 277 E CA 1.728 58.105 56.400 -0.039 0.000 0.801 277 E CB -0.774 28.922 29.700 -0.005 0.000 0.746 277 E HN 0.671 nan 8.360 nan 0.000 0.450 278 H N 1.036 120.121 119.070 0.025 0.000 2.289 278 H HA -0.141 4.415 4.556 0.001 0.000 0.296 278 H C 1.904 177.228 175.328 -0.006 0.000 1.091 278 H CA 2.005 58.056 56.048 0.006 0.000 1.274 278 H CB 0.159 29.930 29.762 0.014 0.000 1.364 278 H HN 0.036 nan 8.280 nan 0.000 0.490 279 E N 0.382 120.661 120.200 0.132 0.000 2.077 279 E HA -0.145 4.205 4.350 0.001 0.000 0.193 279 E C 2.592 179.193 176.600 0.001 0.000 0.989 279 E CA 1.110 57.556 56.400 0.077 0.000 0.800 279 E CB -0.209 29.619 29.700 0.214 0.000 0.746 279 E HN 0.563 nan 8.360 nan 0.000 0.452 280 L N 0.258 121.469 121.223 -0.019 0.000 2.017 280 L HA -0.172 4.168 4.340 0.001 0.000 0.208 280 L C 2.726 179.573 176.870 -0.039 0.000 1.073 280 L CA 1.124 55.936 54.840 -0.047 0.000 0.745 280 L CB -0.439 41.521 42.059 -0.164 0.000 0.894 280 L HN 0.048 nan 8.230 nan 0.000 0.432 281 R N 0.324 120.774 120.500 -0.083 0.000 2.083 281 R HA -0.153 4.187 4.340 0.001 0.000 0.237 281 R C 2.082 178.337 176.300 -0.075 0.000 1.137 281 R CA 1.855 57.905 56.100 -0.084 0.000 0.951 281 R CB -0.829 29.392 30.300 -0.132 0.000 0.851 281 R HN 0.116 nan 8.270 nan 0.000 0.434 282 V N 0.804 120.631 119.914 -0.144 0.000 2.295 282 V HA -0.223 3.897 4.120 0.001 0.000 0.246 282 V C 2.410 178.597 176.094 0.155 0.000 1.049 282 V CA 1.982 64.260 62.300 -0.035 0.000 1.024 282 V CB -1.093 30.637 31.823 -0.154 0.000 0.648 282 V HN 0.576 nan 8.190 nan 0.000 0.447 283 A N 0.116 123.003 122.820 0.113 0.000 1.865 283 A HA -0.293 4.027 4.320 0.001 0.000 0.217 283 A C 2.425 180.130 177.584 0.201 0.000 1.191 283 A CA 2.294 54.471 52.037 0.232 0.000 0.623 283 A CB -0.676 18.469 19.000 0.241 0.000 0.826 283 A HN 0.474 nan 8.150 nan 0.000 0.444 284 R N 0.318 120.883 120.500 0.109 0.000 2.094 284 R HA -0.174 4.167 4.340 0.001 0.000 0.239 284 R C 2.080 178.407 176.300 0.045 0.000 1.137 284 R CA 2.144 58.281 56.100 0.063 0.000 0.943 284 R CB -0.608 29.706 30.300 0.023 0.000 0.850 284 R HN 0.737 nan 8.270 nan 0.000 0.433 285 I N -2.175 118.408 120.570 0.022 0.000 3.176 285 I HA -0.092 4.079 4.170 0.001 0.000 0.275 285 I C 0.447 176.473 176.117 -0.151 0.000 1.298 285 I CA 1.336 62.590 61.300 -0.075 0.000 1.445 285 I CB -0.243 37.676 38.000 -0.135 0.000 1.075 285 I HN 0.167 nan 8.210 nan 0.000 0.482 286 H N 1.344 120.429 119.070 0.025 0.000 2.594 286 H HA 0.380 4.937 4.556 0.001 0.000 0.279 286 H C 1.467 176.812 175.328 0.030 0.000 1.042 286 H CA 0.404 56.476 56.048 0.039 0.000 1.177 286 H CB 0.705 30.520 29.762 0.088 0.000 1.524 286 H HN 0.477 nan 8.280 nan 0.000 0.537 287 G N 1.290 110.152 108.800 0.104 0.000 2.249 287 G HA2 -0.332 3.628 3.960 0.001 0.000 0.273 287 G HA3 -0.332 3.628 3.960 0.001 0.000 0.273 287 G C 0.500 175.436 174.900 0.060 0.000 1.036 287 G CA 0.702 45.836 45.100 0.057 0.000 0.824 287 G HN 0.447 nan 8.290 nan 0.000 0.504 288 M N -0.738 118.926 119.600 0.107 0.000 2.705 288 M HA 0.307 4.787 4.480 0.001 0.000 0.387 288 M C 0.305 176.684 176.300 0.132 0.000 1.204 288 M CA -0.466 54.872 55.300 0.063 0.000 0.905 288 M CB 0.891 33.496 32.600 0.009 0.000 1.394 288 M HN 0.141 nan 8.290 nan 0.000 0.515 289 L N 1.135 122.431 121.223 0.122 0.000 2.356 289 L HA 0.448 4.788 4.340 0.001 0.000 0.282 289 L C 0.954 177.872 176.870 0.080 0.000 1.132 289 L CA 0.349 55.264 54.840 0.125 0.000 0.923 289 L CB 0.154 42.264 42.059 0.085 0.000 1.278 289 L HN 0.246 nan 8.230 nan 0.000 0.436 290 G N 2.417 111.272 108.800 0.091 0.000 2.408 290 G HA2 0.128 4.088 3.960 0.001 0.000 0.213 290 G HA3 0.128 4.088 3.960 0.001 0.000 0.213 290 G C 0.410 175.337 174.900 0.046 0.000 1.177 290 G CA 0.769 45.900 45.100 0.051 0.000 0.802 290 G HN 0.624 nan 8.290 nan 0.000 0.533 291 S N -2.443 113.297 115.700 0.068 0.000 2.611 291 S HA 0.541 5.012 4.470 0.001 0.000 0.268 291 S C -1.995 172.663 174.600 0.096 0.000 1.156 291 S CA -0.519 57.720 58.200 0.066 0.000 0.817 291 S CB 1.510 64.758 63.200 0.082 0.000 1.122 291 S HN 0.292 nan 8.310 nan 0.000 0.466 292 V N 2.383 122.352 119.914 0.091 0.000 2.656 292 V HA 0.521 4.641 4.120 0.001 0.000 0.307 292 V C -1.349 174.791 176.094 0.077 0.000 1.051 292 V CA -0.755 61.615 62.300 0.116 0.000 0.893 292 V CB 2.059 33.953 31.823 0.118 0.000 0.999 292 V HN 0.860 nan 8.190 nan 0.000 0.426 293 D N 3.595 124.036 120.400 0.068 0.000 2.443 293 D HA 0.518 5.158 4.640 0.001 0.000 0.221 293 D C 0.193 176.433 176.300 -0.100 0.000 1.097 293 D CA 0.029 54.025 54.000 -0.007 0.000 0.865 293 D CB 1.627 42.411 40.800 -0.026 0.000 1.034 293 D HN 0.733 nan 8.370 nan 0.000 0.511 294 A N 4.075 126.782 122.820 -0.187 0.000 2.671 294 A HA 0.345 4.666 4.320 0.001 0.000 0.306 294 A C 0.586 178.129 177.584 -0.069 0.000 1.473 294 A CA -0.384 51.561 52.037 -0.152 0.000 1.155 294 A CB -0.480 18.218 19.000 -0.502 0.000 1.123 294 A HN 0.704 nan 8.150 nan 0.000 0.545 295 N N 1.190 119.812 118.700 -0.129 0.000 3.455 295 N HA 0.679 5.419 4.740 0.001 0.000 0.358 295 N C -0.718 174.713 175.510 -0.133 0.000 1.580 295 N CA -0.841 52.123 53.050 -0.143 0.000 0.692 295 N CB 1.070 39.420 38.487 -0.227 0.000 1.978 295 N HN 0.465 nan 8.380 nan 0.000 0.651 296 Q N -0.399 119.316 119.800 -0.141 0.000 2.468 296 Q HA 0.390 4.730 4.340 0.001 0.000 0.263 296 Q C -1.825 174.110 176.000 -0.107 0.000 0.979 296 Q CA -0.803 54.934 55.803 -0.109 0.000 0.932 296 Q CB 1.853 30.578 28.738 -0.022 0.000 1.462 296 Q HN 0.823 nan 8.270 nan 0.000 0.403 297 G N 1.188 109.920 108.800 -0.113 0.000 2.887 297 G HA2 0.462 4.422 3.960 0.001 0.000 0.277 297 G HA3 0.462 4.422 3.960 0.001 0.000 0.277 297 G C -1.326 173.503 174.900 -0.117 0.000 1.346 297 G CA -0.257 44.769 45.100 -0.123 0.000 1.058 297 G HN 0.570 nan 8.290 nan 0.000 0.535 298 D N -0.355 119.944 120.400 -0.168 0.000 2.278 298 D HA 0.312 4.953 4.640 0.001 0.000 0.245 298 D C 1.082 177.272 176.300 -0.183 0.000 1.052 298 D CA -0.521 53.382 54.000 -0.162 0.000 0.834 298 D CB 1.749 42.427 40.800 -0.203 0.000 1.194 298 D HN 0.174 nan 8.370 nan 0.000 0.481 299 M N 2.897 122.421 119.600 -0.128 0.000 2.595 299 M HA -0.003 4.478 4.480 0.001 0.000 0.248 299 M C 0.838 177.060 176.300 -0.129 0.000 1.119 299 M CA 0.219 55.449 55.300 -0.118 0.000 1.079 299 M CB 0.463 33.017 32.600 -0.075 0.000 1.472 299 M HN 0.302 nan 8.290 nan 0.000 0.501 300 L N 0.006 121.141 121.223 -0.147 0.000 2.607 300 L HA 0.239 4.580 4.340 0.001 0.000 0.228 300 L C -0.148 176.590 176.870 -0.220 0.000 1.123 300 L CA 0.509 55.267 54.840 -0.137 0.000 0.890 300 L CB -0.387 41.615 42.059 -0.096 0.000 1.103 300 L HN 0.165 nan 8.230 nan 0.000 0.468 301 L N -0.915 120.085 121.223 -0.371 0.000 2.356 301 L HA 0.526 4.867 4.340 0.001 0.000 0.277 301 L C 1.107 177.590 176.870 -0.645 0.000 0.996 301 L CA -0.060 54.336 54.840 -0.740 0.000 0.822 301 L CB 1.528 42.894 42.059 -1.156 0.000 1.256 301 L HN -0.031 nan 8.230 nan 0.000 0.413 302 G N 2.061 110.616 108.800 -0.407 0.000 3.496 302 G HA2 0.262 4.222 3.960 0.001 0.000 0.273 302 G HA3 0.262 4.222 3.960 0.001 0.000 0.273 302 G C -0.598 174.357 174.900 0.092 0.000 1.279 302 G CA -0.115 44.929 45.100 -0.093 0.000 1.041 302 G HN 0.631 nan 8.290 nan 0.000 0.539 303 W N -1.295 120.003 121.300 -0.004 0.000 3.032 303 W HA 0.677 5.337 4.660 -0.000 0.000 0.341 303 W C -1.368 175.151 176.519 -0.002 0.000 1.202 303 W CA -1.962 55.382 57.345 -0.002 0.000 1.132 303 W CB 0.702 30.173 29.460 0.018 0.000 1.465 303 W HN -0.167 nan 8.180 nan 0.000 0.576 304 D N 0.901 121.453 120.400 0.252 0.000 2.417 304 D HA 0.187 4.828 4.640 0.001 0.000 0.250 304 D C 1.266 177.686 176.300 0.200 0.000 1.166 304 D CA 0.842 54.929 54.000 0.144 0.000 0.881 304 D CB 1.508 42.396 40.800 0.146 0.000 1.164 304 D HN 0.548 nan 8.370 nan 0.000 0.467 305 T N -1.459 113.121 114.554 0.043 0.000 2.990 305 T HA 0.027 4.378 4.350 0.001 0.000 0.250 305 T C 0.247 174.945 174.700 -0.004 0.000 1.041 305 T CA -0.315 61.821 62.100 0.061 0.000 1.010 305 T CB 0.177 69.024 68.868 -0.035 0.000 1.003 305 T HN 0.322 nan 8.240 nan 0.000 0.499 306 D N 1.945 122.308 120.400 -0.061 0.000 2.689 306 D HA -0.117 4.523 4.640 0.001 0.000 0.237 306 D C -0.169 176.000 176.300 -0.219 0.000 1.148 306 D CA 0.733 54.642 54.000 -0.153 0.000 0.656 306 D CB -1.292 39.401 40.800 -0.180 0.000 1.050 306 D HN 0.694 nan 8.370 nan 0.000 0.426 307 E N -0.953 119.162 120.200 -0.142 0.000 2.374 307 E HA 0.297 4.648 4.350 0.001 0.000 0.260 307 E C 0.573 177.082 176.600 -0.151 0.000 1.101 307 E CA -0.510 55.839 56.400 -0.086 0.000 0.907 307 E CB 0.519 30.214 29.700 -0.008 0.000 1.014 307 E HN 0.006 nan 8.360 nan 0.000 0.427 308 F N 1.924 121.844 119.950 -0.050 0.000 2.471 308 F HA 0.140 4.668 4.527 0.002 0.000 0.353 308 F C -1.753 174.071 175.800 0.040 0.000 1.113 308 F CA -1.878 56.103 58.000 -0.031 0.000 1.262 308 F CB 0.312 39.233 39.000 -0.132 0.000 1.146 308 F HN 0.173 nan 8.300 nan 0.000 0.578 309 P HA 0.071 nan 4.420 nan 0.000 0.269 309 P C 0.252 177.672 177.300 0.200 0.000 1.263 309 P CA 0.278 63.539 63.100 0.268 0.000 0.813 309 P CB 0.422 32.433 31.700 0.519 0.000 0.868 310 T N -1.605 113.017 114.554 0.114 0.000 2.955 310 T HA 0.052 4.403 4.350 0.001 0.000 0.251 310 T C 0.600 175.312 174.700 0.019 0.000 1.002 310 T CA -0.039 62.102 62.100 0.067 0.000 0.970 310 T CB -0.279 68.626 68.868 0.062 0.000 1.091 310 T HN 0.218 nan 8.240 nan 0.000 0.495 311 D N 1.942 122.358 120.400 0.028 0.000 2.363 311 D HA 0.077 4.717 4.640 0.001 0.000 0.263 311 D C 1.045 177.326 176.300 -0.030 0.000 1.258 311 D CA -0.038 53.976 54.000 0.024 0.000 0.907 311 D CB 0.649 41.492 40.800 0.070 0.000 1.107 311 D HN 0.302 nan 8.370 nan 0.000 0.495 312 L N 3.988 125.147 121.223 -0.108 0.000 2.291 312 L HA -0.185 4.155 4.340 0.001 0.000 0.214 312 L C 1.680 178.448 176.870 -0.170 0.000 1.120 312 L CA 0.507 55.230 54.840 -0.195 0.000 0.799 312 L CB -0.317 41.575 42.059 -0.278 0.000 0.925 312 L HN 0.514 nan 8.230 nan 0.000 0.446 313 Y N -0.397 119.887 120.300 -0.027 0.000 2.200 313 Y HA -0.203 4.347 4.550 0.001 0.000 0.290 313 Y C 2.972 178.867 175.900 -0.008 0.000 1.137 313 Y CA 1.375 59.470 58.100 -0.009 0.000 1.163 313 Y CB -0.601 37.859 38.460 0.002 0.000 0.988 313 Y HN 0.055 nan 8.280 nan 0.000 0.518 314 S N -0.626 115.172 115.700 0.162 0.000 2.348 314 S HA -0.216 4.254 4.470 0.001 0.000 0.221 314 S C 2.282 176.912 174.600 0.050 0.000 1.033 314 S CA 2.056 60.343 58.200 0.145 0.000 1.010 314 S CB -0.729 62.577 63.200 0.175 0.000 0.891 314 S HN 0.722 nan 8.310 nan 0.000 0.442 315 T N -0.096 114.368 114.554 -0.151 0.000 2.684 315 T HA -0.134 4.217 4.350 0.001 0.000 0.267 315 T C 1.864 176.436 174.700 -0.213 0.000 1.036 315 T CA 1.975 63.773 62.100 -0.503 0.000 1.148 315 T CB -1.304 67.043 68.868 -0.868 0.000 0.863 315 T HN 0.331 nan 8.240 nan 0.000 0.436 316 T N 2.483 116.982 114.554 -0.092 0.000 2.652 316 T HA -0.007 4.343 4.350 0.001 0.000 0.267 316 T C 1.829 176.584 174.700 0.091 0.000 1.039 316 T CA 1.198 63.310 62.100 0.020 0.000 1.153 316 T CB -0.517 68.379 68.868 0.046 0.000 0.863 316 T HN 0.106 nan 8.240 nan 0.000 0.428 317 L N 0.993 122.263 121.223 0.079 0.000 2.131 317 L HA 0.077 4.417 4.340 0.001 0.000 0.210 317 L C 2.721 179.621 176.870 0.049 0.000 1.092 317 L CA 1.338 56.217 54.840 0.064 0.000 0.759 317 L CB -1.556 40.527 42.059 0.040 0.000 0.903 317 L HN 0.266 nan 8.230 nan 0.000 0.435 318 A N -1.473 121.350 122.820 0.005 0.000 1.872 318 A HA -0.156 4.164 4.320 0.001 0.000 0.214 318 A C 2.190 179.796 177.584 0.037 0.000 1.187 318 A CA 1.329 53.302 52.037 -0.106 0.000 0.614 318 A CB -0.351 18.579 19.000 -0.116 0.000 0.826 318 A HN 0.258 nan 8.150 nan 0.000 0.442 319 M N -1.642 118.034 119.600 0.127 0.000 2.202 319 M HA -0.133 4.347 4.480 0.001 0.000 0.262 319 M C 2.055 178.432 176.300 0.128 0.000 1.063 319 M CA 1.259 56.646 55.300 0.145 0.000 1.097 319 M CB -1.451 31.236 32.600 0.146 0.000 1.382 319 M HN 0.637 nan 8.290 nan 0.000 0.413 320 Y N 1.698 122.017 120.300 0.031 0.000 2.165 320 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 320 Y C 2.241 178.151 175.900 0.018 0.000 1.155 320 Y CA 1.740 59.864 58.100 0.040 0.000 1.164 320 Y CB 0.023 38.525 38.460 0.070 0.000 0.978 320 Y HN 0.224 nan 8.280 nan 0.000 0.513 321 E N 0.258 120.583 120.200 0.208 0.000 2.072 321 E HA -0.169 4.182 4.350 0.001 0.000 0.191 321 E C 2.356 178.965 176.600 0.015 0.000 0.985 321 E CA 1.556 58.013 56.400 0.094 0.000 0.801 321 E CB -0.407 29.305 29.700 0.021 0.000 0.750 321 E HN 0.598 nan 8.360 nan 0.000 0.452 322 I N 0.934 121.513 120.570 0.015 0.000 2.226 322 I HA -0.253 3.917 4.170 0.001 0.000 0.245 322 I C 2.476 178.595 176.117 0.004 0.000 1.100 322 I CA 0.843 62.150 61.300 0.012 0.000 1.374 322 I CB -0.291 37.730 38.000 0.034 0.000 1.057 322 I HN 0.033 nan 8.210 nan 0.000 0.413 323 L N 0.449 121.662 121.223 -0.017 0.000 2.083 323 L HA -0.194 4.146 4.340 0.001 0.000 0.209 323 L C 2.509 179.338 176.870 -0.069 0.000 1.083 323 L CA 1.384 56.205 54.840 -0.032 0.000 0.752 323 L CB -0.575 41.444 42.059 -0.067 0.000 0.899 323 L HN 0.195 nan 8.230 nan 0.000 0.433 324 K N -0.016 120.309 120.400 -0.126 0.000 2.283 324 K HA -0.161 4.160 4.320 0.001 0.000 0.202 324 K C 1.510 178.078 176.600 -0.053 0.000 1.048 324 K CA 1.057 57.273 56.287 -0.118 0.000 0.948 324 K CB -0.211 32.201 32.500 -0.147 0.000 0.742 324 K HN 0.223 nan 8.250 nan 0.000 0.458 325 N N 0.016 118.699 118.700 -0.029 0.000 2.467 325 N HA -0.063 4.678 4.740 0.001 0.000 0.184 325 N C 0.600 176.106 175.510 -0.007 0.000 1.106 325 N CA 0.949 53.992 53.050 -0.011 0.000 0.892 325 N CB 0.409 38.897 38.487 0.002 0.000 0.969 325 N HN 0.241 nan 8.380 nan 0.000 0.454 326 G N -1.470 107.326 108.800 -0.006 0.000 2.132 326 G HA2 0.043 4.004 3.960 0.001 0.000 0.228 326 G HA3 0.043 4.004 3.960 0.001 0.000 0.228 326 G C 0.537 175.449 174.900 0.020 0.000 1.000 326 G CA 0.132 45.235 45.100 0.005 0.000 0.693 326 G HN 1.001 nan 8.290 nan 0.000 0.515 327 G N -1.772 107.045 108.800 0.030 0.000 2.631 327 G HA2 0.056 4.016 3.960 0.001 0.000 0.504 327 G HA3 0.056 4.016 3.960 0.001 0.000 0.504 327 G C 0.597 175.509 174.900 0.020 0.000 1.306 327 G CA -0.079 45.048 45.100 0.045 0.000 0.897 327 G HN 1.098 nan 8.290 nan 0.000 0.520 328 L N 1.802 123.032 121.223 0.011 0.000 2.478 328 L HA 0.298 4.639 4.340 0.001 0.000 0.223 328 L C 2.701 179.561 176.870 -0.016 0.000 1.140 328 L CA 1.602 56.438 54.840 -0.008 0.000 0.842 328 L CB -0.889 41.151 42.059 -0.033 0.000 0.953 328 L HN 2.003 nan 8.230 nan 0.000 0.452 329 G N 0.733 109.525 108.800 -0.014 0.000 2.815 329 G HA2 -0.491 3.469 3.960 0.001 0.000 0.326 329 G HA3 -0.491 3.469 3.960 0.001 0.000 0.326 329 G C 1.066 175.948 174.900 -0.030 0.000 1.191 329 G CA 1.002 46.090 45.100 -0.019 0.000 0.965 329 G HN 0.303 nan 8.290 nan 0.000 0.564 330 R N 1.586 122.066 120.500 -0.034 0.000 2.223 330 R HA 0.386 4.726 4.340 0.001 0.000 0.198 330 R C 1.894 178.145 176.300 -0.081 0.000 0.984 330 R CA 1.451 57.523 56.100 -0.045 0.000 1.018 330 R CB -0.421 29.860 30.300 -0.031 0.000 0.945 330 R HN 0.783 nan 8.270 nan 0.000 0.479 331 G N -1.374 107.389 108.800 -0.062 0.000 2.510 331 G HA2 0.534 4.495 3.960 0.001 0.000 0.280 331 G HA3 0.534 4.495 3.960 0.001 0.000 0.280 331 G C -0.351 174.459 174.900 -0.150 0.000 1.386 331 G CA -0.141 44.922 45.100 -0.062 0.000 1.047 331 G HN 0.351 nan 8.290 nan 0.000 0.527 332 G N -2.238 106.488 108.800 -0.124 0.000 2.682 332 G HA2 0.465 4.425 3.960 0.001 0.000 0.303 332 G HA3 0.465 4.425 3.960 0.001 0.000 0.303 332 G C -1.451 173.368 174.900 -0.135 0.000 1.341 332 G CA -0.905 44.088 45.100 -0.178 0.000 0.784 332 G HN 0.593 nan 8.290 nan 0.000 0.497 333 L N 2.306 123.416 121.223 -0.189 0.000 2.353 333 L HA 0.322 4.662 4.340 0.001 0.000 0.269 333 L C 0.461 177.108 176.870 -0.372 0.000 1.085 333 L CA -0.547 54.108 54.840 -0.308 0.000 0.938 333 L CB 0.557 42.344 42.059 -0.453 0.000 1.312 333 L HN 0.506 nan 8.230 nan 0.000 0.429 334 N N 2.536 121.088 118.700 -0.246 0.000 2.430 334 N HA 0.098 4.838 4.740 0.001 0.000 0.265 334 N C -0.635 174.694 175.510 -0.302 0.000 1.100 334 N CA -0.541 52.383 53.050 -0.209 0.000 0.961 334 N CB 0.621 39.071 38.487 -0.061 0.000 1.075 334 N HN 0.207 nan 8.380 nan 0.000 0.478 335 F N 2.437 122.340 119.950 -0.079 0.000 2.651 335 F HA 0.045 4.573 4.527 0.002 0.000 0.347 335 F C 1.187 176.836 175.800 -0.250 0.000 1.284 335 F CA -0.401 57.490 58.000 -0.181 0.000 1.175 335 F CB -0.149 38.761 39.000 -0.150 0.000 1.542 335 F HN 0.414 nan 8.300 nan 0.000 0.661 336 D N 2.665 123.033 120.400 -0.053 0.000 2.934 336 D HA 0.294 4.935 4.640 0.001 0.000 0.237 336 D C -0.019 176.243 176.300 -0.064 0.000 1.158 336 D CA 0.177 54.226 54.000 0.082 0.000 0.971 336 D CB -0.153 40.782 40.800 0.225 0.000 1.123 336 D HN 0.407 nan 8.370 nan 0.000 0.467 337 A N 1.203 123.793 122.820 -0.383 0.000 2.387 337 A HA 0.754 5.074 4.320 0.001 0.000 0.298 337 A C -0.469 176.607 177.584 -0.847 0.000 1.165 337 A CA -0.771 50.750 52.037 -0.859 0.000 0.814 337 A CB 1.817 19.733 19.000 -1.807 0.000 1.357 337 A HN 0.214 nan 8.150 nan 0.000 0.443 338 K N 0.358 120.357 120.400 -0.669 0.000 2.523 338 K HA 0.526 4.846 4.320 0.001 0.000 0.257 338 K C -0.797 175.864 176.600 0.102 0.000 0.932 338 K CA -0.533 55.580 56.287 -0.291 0.000 0.812 338 K CB 1.915 34.046 32.500 -0.614 0.000 1.326 338 K HN 1.115 nan 8.250 nan 0.000 0.433 339 V N 1.572 121.616 119.914 0.217 0.000 2.843 339 V HA 0.378 4.499 4.120 0.001 0.000 0.305 339 V C 0.245 176.410 176.094 0.117 0.000 1.065 339 V CA -0.574 61.833 62.300 0.178 0.000 1.116 339 V CB 0.396 32.275 31.823 0.092 0.000 0.968 339 V HN 0.733 nan 8.190 nan 0.000 0.487 340 R N 2.628 123.193 120.500 0.109 0.000 2.679 340 R HA 0.138 4.478 4.340 0.001 0.000 0.268 340 R C 1.444 177.819 176.300 0.125 0.000 1.044 340 R CA 0.195 56.358 56.100 0.104 0.000 1.105 340 R CB -0.305 30.049 30.300 0.090 0.000 0.989 340 R HN 0.891 nan 8.270 nan 0.000 0.447 341 R N 1.284 121.868 120.500 0.140 0.000 2.159 341 R HA -0.117 4.224 4.340 0.001 0.000 0.237 341 R C 1.768 178.223 176.300 0.257 0.000 1.131 341 R CA 1.812 58.016 56.100 0.173 0.000 0.982 341 R CB -0.348 30.039 30.300 0.144 0.000 0.868 341 R HN 0.815 nan 8.270 nan 0.000 0.453 342 G N -1.222 107.703 108.800 0.208 0.000 2.572 342 G HA2 -0.097 3.863 3.960 0.001 0.000 0.216 342 G HA3 -0.097 3.863 3.960 0.001 0.000 0.216 342 G C 0.301 175.244 174.900 0.072 0.000 1.133 342 G CA 0.191 45.430 45.100 0.232 0.000 0.791 342 G HN 0.209 nan 8.290 nan 0.000 0.538 343 S N 1.182 116.900 115.700 0.030 0.000 3.700 343 S HA 0.276 4.747 4.470 0.001 0.000 0.192 343 S C 0.456 175.014 174.600 -0.070 0.000 1.430 343 S CA -0.738 57.399 58.200 -0.105 0.000 0.999 343 S CB -0.352 62.838 63.200 -0.016 0.000 1.411 343 S HN 0.466 nan 8.310 nan 0.000 0.491 344 F N -0.106 119.870 119.950 0.043 0.000 2.765 344 F HA 0.434 4.959 4.527 -0.002 0.000 0.302 344 F C 0.464 176.275 175.800 0.018 0.000 1.111 344 F CA -0.940 57.077 58.000 0.029 0.000 1.359 344 F CB -0.457 38.557 39.000 0.023 0.000 1.097 344 F HN 0.176 nan 8.300 nan 0.000 0.577 345 E N 1.925 122.041 120.200 -0.141 0.000 2.349 345 E HA 0.132 4.482 4.350 0.001 0.000 0.262 345 E C -1.716 174.897 176.600 0.022 0.000 1.088 345 E CA -1.858 54.526 56.400 -0.026 0.000 0.899 345 E CB 0.671 30.306 29.700 -0.108 0.000 1.044 345 E HN -0.060 nan 8.360 nan 0.000 0.420 346 P HA -0.163 nan 4.420 nan 0.000 0.216 346 P C 0.435 177.841 177.300 0.177 0.000 1.150 346 P CA 1.205 64.400 63.100 0.158 0.000 0.837 346 P CB 0.256 32.088 31.700 0.221 0.000 0.786 347 E N -0.655 119.585 120.200 0.068 0.000 2.338 347 E HA -0.142 4.208 4.350 0.001 0.000 0.197 347 E C 1.500 177.914 176.600 -0.310 0.000 1.007 347 E CA 0.805 57.142 56.400 -0.104 0.000 0.849 347 E CB -0.839 28.690 29.700 -0.284 0.000 0.774 347 E HN 0.331 nan 8.360 nan 0.000 0.506 348 D N 0.070 120.398 120.400 -0.121 0.000 2.264 348 D HA -0.086 4.554 4.640 0.001 0.000 0.208 348 D C 1.766 178.010 176.300 -0.093 0.000 0.966 348 D CA 0.540 54.510 54.000 -0.050 0.000 0.864 348 D CB 0.064 40.860 40.800 -0.007 0.000 0.933 348 D HN 0.253 nan 8.370 nan 0.000 0.499 349 L N -0.284 120.881 121.223 -0.098 0.000 2.083 349 L HA -0.164 4.177 4.340 0.001 0.000 0.209 349 L C 2.219 178.976 176.870 -0.187 0.000 1.083 349 L CA 0.896 55.635 54.840 -0.169 0.000 0.752 349 L CB -0.299 41.573 42.059 -0.313 0.000 0.899 349 L HN -0.030 nan 8.230 nan 0.000 0.433 350 F N -1.695 118.170 119.950 -0.142 0.000 2.149 350 F HA -0.152 4.376 4.527 0.001 0.000 0.294 350 F C 2.368 178.057 175.800 -0.185 0.000 1.095 350 F CA 0.949 58.811 58.000 -0.229 0.000 1.276 350 F CB -0.718 38.054 39.000 -0.381 0.000 1.023 350 F HN -0.097 nan 8.300 nan 0.000 0.480 351 Y N 0.488 120.804 120.300 0.026 0.000 2.114 351 Y HA -0.252 4.297 4.550 -0.001 0.000 0.282 351 Y C 2.552 178.322 175.900 -0.216 0.000 1.165 351 Y CA 0.576 58.629 58.100 -0.079 0.000 1.148 351 Y CB -1.590 36.825 38.460 -0.076 0.000 0.972 351 Y HN 0.039 nan 8.280 nan 0.000 0.504 352 A N -0.298 122.381 122.820 -0.235 0.000 1.865 352 A HA -0.258 4.063 4.320 0.001 0.000 0.217 352 A C 1.932 178.878 177.584 -1.062 0.000 1.191 352 A CA 2.197 53.745 52.037 -0.816 0.000 0.623 352 A CB -1.172 17.033 19.000 -1.326 0.000 0.826 352 A HN 0.558 nan 8.150 nan 0.000 0.444 353 H N -0.471 118.097 119.070 -0.837 0.000 2.387 353 H HA 0.017 4.573 4.556 0.000 0.000 0.299 353 H C 1.912 177.008 175.328 -0.386 0.000 1.090 353 H CA 1.670 57.315 56.048 -0.670 0.000 1.332 353 H CB -0.220 29.291 29.762 -0.419 0.000 1.386 353 H HN 0.469 nan 8.280 nan 0.000 0.516 354 I N 0.039 120.589 120.570 -0.033 0.000 2.179 354 I HA -0.297 3.873 4.170 0.001 0.000 0.242 354 I C 2.644 178.829 176.117 0.114 0.000 1.088 354 I CA 1.000 62.398 61.300 0.164 0.000 1.357 354 I CB -0.423 37.644 38.000 0.113 0.000 1.051 354 I HN 0.320 nan 8.210 nan 0.000 0.409 355 A N 1.032 123.851 122.820 -0.001 0.000 1.892 355 A HA -0.200 4.121 4.320 0.001 0.000 0.218 355 A C 2.434 180.054 177.584 0.061 0.000 1.188 355 A CA 2.241 54.295 52.037 0.029 0.000 0.631 355 A CB -1.533 17.451 19.000 -0.026 0.000 0.822 355 A HN 0.483 nan 8.150 nan 0.000 0.447 356 G N -1.064 107.709 108.800 -0.044 0.000 2.408 356 G HA2 -0.149 3.811 3.960 0.001 0.000 0.217 356 G HA3 -0.149 3.811 3.960 0.001 0.000 0.217 356 G C 1.649 176.680 174.900 0.218 0.000 1.150 356 G CA 1.133 46.305 45.100 0.121 0.000 0.776 356 G HN 0.478 nan 8.290 nan 0.000 0.542 357 M N 0.404 119.942 119.600 -0.104 0.000 2.132 357 M HA 0.015 4.495 4.480 0.001 0.000 0.263 357 M C 2.062 178.497 176.300 0.225 0.000 1.065 357 M CA 1.234 56.429 55.300 -0.174 0.000 1.122 357 M CB -0.190 32.106 32.600 -0.507 0.000 1.365 357 M HN 0.011 nan 8.290 nan 0.000 0.411 358 D N 0.105 120.682 120.400 0.296 0.000 2.117 358 D HA -0.090 4.550 4.640 0.001 0.000 0.197 358 D C 2.125 178.597 176.300 0.287 0.000 0.987 358 D CA 1.247 55.493 54.000 0.411 0.000 0.829 358 D CB -0.143 40.947 40.800 0.483 0.000 0.961 358 D HN 0.181 nan 8.370 nan 0.000 0.460 359 S N -0.262 115.568 115.700 0.217 0.000 2.382 359 S HA -0.115 4.355 4.470 0.001 0.000 0.228 359 S C 1.757 176.387 174.600 0.050 0.000 1.027 359 S CA 0.598 58.849 58.200 0.085 0.000 0.991 359 S CB -0.269 62.978 63.200 0.078 0.000 0.823 359 S HN 0.224 nan 8.310 nan 0.000 0.469 360 F N 1.587 121.685 119.950 0.248 0.000 2.293 360 F HA 0.118 4.645 4.527 0.000 0.000 0.297 360 F C 2.388 178.328 175.800 0.234 0.000 1.089 360 F CA 0.487 58.655 58.000 0.280 0.000 1.377 360 F CB -0.544 38.725 39.000 0.449 0.000 1.051 360 F HN 0.152 nan 8.300 nan 0.000 0.511 361 A N -0.136 122.944 122.820 0.432 0.000 1.858 361 A HA -0.156 4.164 4.320 0.001 0.000 0.216 361 A C 2.345 180.041 177.584 0.186 0.000 1.190 361 A CA 2.063 54.310 52.037 0.350 0.000 0.617 361 A CB -1.245 18.034 19.000 0.464 0.000 0.827 361 A HN 0.137 nan 8.150 nan 0.000 0.443 362 V N 0.054 120.015 119.914 0.078 0.000 2.287 362 V HA -0.227 3.894 4.120 0.001 0.000 0.248 362 V C 2.846 178.915 176.094 -0.041 0.000 1.053 362 V CA 2.116 64.362 62.300 -0.089 0.000 1.027 362 V CB -1.587 30.041 31.823 -0.326 0.000 0.646 362 V HN 0.634 nan 8.190 nan 0.000 0.447 363 G N -0.196 108.574 108.800 -0.049 0.000 2.440 363 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 363 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 363 G C 1.589 176.514 174.900 0.040 0.000 1.154 363 G CA 1.277 46.350 45.100 -0.045 0.000 0.767 363 G HN 0.460 nan 8.290 nan 0.000 0.552 364 L N 1.441 122.711 121.223 0.077 0.000 2.017 364 L HA 0.098 4.439 4.340 0.001 0.000 0.208 364 L C 3.189 180.081 176.870 0.036 0.000 1.073 364 L CA 3.090 57.957 54.840 0.045 0.000 0.745 364 L CB -0.947 41.125 42.059 0.022 0.000 0.894 364 L HN 0.298 nan 8.230 nan 0.000 0.432 365 K N -0.551 119.880 120.400 0.052 0.000 1.991 365 K HA -0.165 4.155 4.320 0.001 0.000 0.212 365 K C 2.282 178.955 176.600 0.122 0.000 1.049 365 K CA 2.396 58.727 56.287 0.074 0.000 0.932 365 K CB -1.973 30.574 32.500 0.078 0.000 0.717 365 K HN 0.411 nan 8.250 nan 0.000 0.441 366 V N 0.199 120.172 119.914 0.099 0.000 2.453 366 V HA 0.068 4.188 4.120 0.001 0.000 0.247 366 V C 2.578 178.770 176.094 0.164 0.000 1.048 366 V CA 2.138 64.520 62.300 0.138 0.000 1.049 366 V CB -0.626 31.261 31.823 0.107 0.000 0.672 366 V HN 0.644 nan 8.190 nan 0.000 0.457 367 A N -0.542 122.369 122.820 0.152 0.000 1.940 367 A HA -0.296 4.025 4.320 0.001 0.000 0.219 367 A C 2.287 179.956 177.584 0.142 0.000 1.176 367 A CA 1.967 54.125 52.037 0.202 0.000 0.631 367 A CB -1.140 17.972 19.000 0.188 0.000 0.814 367 A HN 0.851 nan 8.150 nan 0.000 0.446 368 H N -0.450 118.632 119.070 0.019 0.000 2.353 368 H HA -0.046 4.510 4.556 0.001 0.000 0.300 368 H C 2.249 177.591 175.328 0.023 0.000 1.090 368 H CA 1.543 57.579 56.048 -0.020 0.000 1.327 368 H CB -0.053 29.678 29.762 -0.051 0.000 1.383 368 H HN 0.370 nan 8.280 nan 0.000 0.508 369 R N 0.296 120.815 120.500 0.032 0.000 2.081 369 R HA -0.091 4.249 4.340 0.001 0.000 0.235 369 R C 2.798 179.109 176.300 0.019 0.000 1.131 369 R CA 0.883 57.016 56.100 0.055 0.000 0.960 369 R CB -0.410 30.041 30.300 0.251 0.000 0.856 369 R HN 0.346 nan 8.270 nan 0.000 0.436 370 L N 0.557 121.764 121.223 -0.027 0.000 2.043 370 L HA -0.234 4.107 4.340 0.001 0.000 0.212 370 L C 2.443 179.225 176.870 -0.146 0.000 1.075 370 L CA 1.421 56.103 54.840 -0.263 0.000 0.752 370 L CB -0.401 41.571 42.059 -0.145 0.000 0.891 370 L HN 0.191 nan 8.230 nan 0.000 0.432 371 I N -0.288 120.222 120.570 -0.101 0.000 2.233 371 I HA -0.258 3.912 4.170 0.001 0.000 0.243 371 I C 2.654 178.667 176.117 -0.173 0.000 1.093 371 I CA 1.545 62.745 61.300 -0.168 0.000 1.380 371 I CB -0.417 37.407 38.000 -0.293 0.000 1.067 371 I HN 0.390 nan 8.210 nan 0.000 0.413 372 E N 0.956 121.006 120.200 -0.250 0.000 2.150 372 E HA -0.235 4.115 4.350 0.001 0.000 0.193 372 E C 1.049 177.595 176.600 -0.091 0.000 0.985 372 E CA 1.382 57.665 56.400 -0.194 0.000 0.814 372 E CB -0.209 29.322 29.700 -0.281 0.000 0.752 372 E HN 0.363 nan 8.360 nan 0.000 0.466 373 D N 0.877 121.237 120.400 -0.066 0.000 2.349 373 D HA 0.022 4.662 4.640 0.001 0.000 0.224 373 D C -0.014 176.256 176.300 -0.049 0.000 1.029 373 D CA 0.200 54.190 54.000 -0.018 0.000 0.879 373 D CB -0.049 40.794 40.800 0.072 0.000 0.906 373 D HN 0.178 nan 8.370 nan 0.000 0.528 374 R N -0.606 119.855 120.500 -0.066 0.000 3.502 374 R HA -0.171 4.169 4.340 0.001 0.000 0.266 374 R C 1.127 177.390 176.300 -0.062 0.000 1.077 374 R CA -0.100 55.981 56.100 -0.033 0.000 0.718 374 R CB -2.420 27.882 30.300 0.005 0.000 1.120 374 R HN 0.138 nan 8.270 nan 0.000 0.457 375 V N -0.452 119.324 119.914 -0.229 0.000 2.252 375 V HA -0.286 3.835 4.120 0.001 0.000 0.249 375 V C 1.959 177.922 176.094 -0.217 0.000 1.056 375 V CA 2.559 64.625 62.300 -0.390 0.000 1.022 375 V CB -0.451 30.818 31.823 -0.923 0.000 0.641 375 V HN 0.279 nan 8.190 nan 0.000 0.445 376 F N -0.206 119.762 119.950 0.030 0.000 2.317 376 F HA 0.089 4.616 4.527 0.001 0.000 0.293 376 F C 2.251 178.140 175.800 0.149 0.000 1.085 376 F CA 0.393 58.447 58.000 0.090 0.000 1.390 376 F CB -0.982 38.035 39.000 0.027 0.000 1.077 376 F HN 0.143 nan 8.300 nan 0.000 0.517 377 D N 0.510 121.084 120.400 0.290 0.000 2.123 377 D HA -0.190 4.451 4.640 0.001 0.000 0.196 377 D C 2.104 178.497 176.300 0.155 0.000 0.992 377 D CA 1.333 55.449 54.000 0.192 0.000 0.833 377 D CB -0.304 40.572 40.800 0.127 0.000 0.954 377 D HN 0.200 nan 8.370 nan 0.000 0.455 378 E N 0.092 120.379 120.200 0.146 0.000 2.065 378 E HA -0.207 4.144 4.350 0.001 0.000 0.201 378 E C 1.877 178.600 176.600 0.206 0.000 1.016 378 E CA 0.933 57.417 56.400 0.141 0.000 0.818 378 E CB -0.522 29.250 29.700 0.119 0.000 0.749 378 E HN 0.243 nan 8.360 nan 0.000 0.453 379 F N 0.513 120.522 119.950 0.099 0.000 2.113 379 F HA -0.047 4.480 4.527 0.001 0.000 0.297 379 F C 2.070 177.954 175.800 0.140 0.000 1.103 379 F CA 1.369 59.434 58.000 0.108 0.000 1.248 379 F CB -0.467 38.604 39.000 0.118 0.000 0.999 379 F HN 0.063 nan 8.300 nan 0.000 0.475 380 I N 0.183 120.779 120.570 0.043 0.000 2.208 380 I HA -0.317 3.853 4.170 0.001 0.000 0.245 380 I C 2.535 178.699 176.117 0.079 0.000 1.097 380 I CA 1.919 63.233 61.300 0.022 0.000 1.363 380 I CB -0.675 37.386 38.000 0.103 0.000 1.051 380 I HN 0.272 nan 8.210 nan 0.000 0.413 381 E N 0.896 121.131 120.200 0.059 0.000 2.085 381 E HA -0.295 4.056 4.350 0.001 0.000 0.194 381 E C 2.146 178.780 176.600 0.056 0.000 0.994 381 E CA 1.450 57.886 56.400 0.059 0.000 0.801 381 E CB -0.016 29.717 29.700 0.055 0.000 0.743 381 E HN 0.441 nan 8.360 nan 0.000 0.453 382 E N 0.692 120.903 120.200 0.018 0.000 2.072 382 E HA -0.203 4.148 4.350 0.001 0.000 0.190 382 E C 2.241 178.805 176.600 -0.060 0.000 0.982 382 E CA 1.126 57.529 56.400 0.004 0.000 0.803 382 E CB -0.100 29.633 29.700 0.054 0.000 0.755 382 E HN 0.271 nan 8.360 nan 0.000 0.453 383 R N -0.884 119.483 120.500 -0.221 0.000 2.280 383 R HA -0.091 4.249 4.340 0.001 0.000 0.207 383 R C 0.762 176.925 176.300 -0.229 0.000 1.043 383 R CA 0.922 56.838 56.100 -0.307 0.000 1.006 383 R CB -0.292 29.618 30.300 -0.649 0.000 0.885 383 R HN 0.204 nan 8.270 nan 0.000 0.467 384 Y N 1.869 122.126 120.300 -0.072 0.000 2.555 384 Y HA 0.198 4.748 4.550 0.001 0.000 0.259 384 Y C 1.484 177.446 175.900 0.102 0.000 1.179 384 Y CA -0.320 57.814 58.100 0.056 0.000 1.230 384 Y CB 0.691 39.172 38.460 0.034 0.000 1.146 384 Y HN 0.122 nan 8.280 nan 0.000 0.526 385 K N -0.882 119.603 120.400 0.142 0.000 2.504 385 K HA -0.066 4.254 4.320 0.001 0.000 0.195 385 K C 1.309 177.935 176.600 0.043 0.000 1.036 385 K CA 1.285 57.629 56.287 0.095 0.000 0.984 385 K CB -0.254 32.277 32.500 0.050 0.000 0.788 385 K HN 0.110 nan 8.250 nan 0.000 0.488 386 S N 0.755 116.442 115.700 -0.022 0.000 2.419 386 S HA -0.150 4.321 4.470 0.001 0.000 0.235 386 S C 0.998 175.450 174.600 -0.247 0.000 1.019 386 S CA 0.822 58.916 58.200 -0.177 0.000 0.982 386 S CB -0.515 62.490 63.200 -0.326 0.000 0.789 386 S HN 0.423 nan 8.310 nan 0.000 0.490 387 Y N 1.680 122.000 120.300 0.033 0.000 2.502 387 Y HA 0.192 4.742 4.550 0.001 0.000 0.295 387 Y C 2.223 178.132 175.900 0.015 0.000 1.193 387 Y CA 0.177 58.294 58.100 0.028 0.000 1.295 387 Y CB -0.448 38.044 38.460 0.054 0.000 1.059 387 Y HN 0.193 nan 8.280 nan 0.000 0.514 388 T N -0.657 113.955 114.554 0.097 0.000 3.040 388 T HA 0.040 4.390 4.350 0.001 0.000 0.252 388 T C 0.552 175.267 174.700 0.025 0.000 1.064 388 T CA 0.384 62.521 62.100 0.061 0.000 1.110 388 T CB 0.162 69.061 68.868 0.052 0.000 0.921 388 T HN 0.415 nan 8.240 nan 0.000 0.480 389 E N -0.435 119.764 120.200 -0.002 0.000 2.431 389 E HA 0.603 4.954 4.350 0.001 0.000 0.268 389 E C 0.787 177.360 176.600 -0.044 0.000 0.953 389 E CA -0.838 55.552 56.400 -0.017 0.000 0.810 389 E CB 0.834 30.525 29.700 -0.015 0.000 1.369 389 E HN 0.062 nan 8.360 nan 0.000 0.440 390 G N 1.016 109.791 108.800 -0.042 0.000 2.660 390 G HA2 -0.402 3.558 3.960 0.001 0.000 0.338 390 G HA3 -0.402 3.558 3.960 0.001 0.000 0.338 390 G C 0.836 175.676 174.900 -0.100 0.000 1.336 390 G CA 0.984 46.045 45.100 -0.065 0.000 0.990 390 G HN 0.658 nan 8.290 nan 0.000 0.537 391 I N 1.820 122.279 120.570 -0.185 0.000 2.208 391 I HA 0.018 4.189 4.170 0.001 0.000 0.245 391 I C 2.922 178.941 176.117 -0.163 0.000 1.097 391 I CA 2.827 63.978 61.300 -0.248 0.000 1.363 391 I CB -0.952 36.705 38.000 -0.571 0.000 1.051 391 I HN 0.675 nan 8.210 nan 0.000 0.413 392 G N -0.002 108.680 108.800 -0.197 0.000 2.446 392 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 392 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 392 G C 1.940 176.859 174.900 0.032 0.000 1.168 392 G CA 0.772 45.758 45.100 -0.191 0.000 0.771 392 G HN 0.335 nan 8.290 nan 0.000 0.551 393 R N 0.514 121.018 120.500 0.007 0.000 2.120 393 R HA -0.056 4.284 4.340 0.001 0.000 0.234 393 R C 2.485 178.808 176.300 0.039 0.000 1.123 393 R CA 1.376 57.503 56.100 0.045 0.000 0.975 393 R CB -0.240 30.072 30.300 0.020 0.000 0.866 393 R HN 0.518 nan 8.270 nan 0.000 0.446 394 E N 0.243 120.450 120.200 0.011 0.000 2.051 394 E HA -0.197 4.153 4.350 0.001 0.000 0.192 394 E C 2.106 178.731 176.600 0.041 0.000 0.991 394 E CA 1.318 57.727 56.400 0.014 0.000 0.799 394 E CB -0.177 29.517 29.700 -0.010 0.000 0.748 394 E HN 0.368 nan 8.360 nan 0.000 0.449 395 I N 0.911 121.520 120.570 0.064 0.000 2.151 395 I HA -0.298 3.872 4.170 0.001 0.000 0.243 395 I C 2.453 178.629 176.117 0.098 0.000 1.080 395 I CA 1.065 62.429 61.300 0.106 0.000 1.339 395 I CB -0.334 37.783 38.000 0.194 0.000 1.039 395 I HN -0.015 nan 8.210 nan 0.000 0.409 396 V N 0.401 120.384 119.914 0.114 0.000 2.323 396 V HA -0.191 3.929 4.120 0.001 0.000 0.244 396 V C 2.364 178.479 176.094 0.036 0.000 1.041 396 V CA 1.602 63.943 62.300 0.069 0.000 1.025 396 V CB -0.632 31.240 31.823 0.081 0.000 0.656 396 V HN 0.389 nan 8.190 nan 0.000 0.451 397 E N 0.428 120.649 120.200 0.035 0.000 2.333 397 E HA -0.069 4.282 4.350 0.001 0.000 0.198 397 E C 1.746 178.356 176.600 0.017 0.000 1.007 397 E CA 0.966 57.378 56.400 0.020 0.000 0.845 397 E CB -0.441 29.270 29.700 0.017 0.000 0.766 397 E HN 0.720 nan 8.360 nan 0.000 0.507 398 G N 1.313 110.127 108.800 0.024 0.000 2.204 398 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 398 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 398 G C 0.626 175.538 174.900 0.020 0.000 1.062 398 G CA 0.762 45.874 45.100 0.020 0.000 0.798 398 G HN 0.320 nan 8.290 nan 0.000 0.496 399 T N -1.647 112.921 114.554 0.025 0.000 3.182 399 T HA 0.700 5.051 4.350 0.001 0.000 0.277 399 T C 0.921 175.641 174.700 0.033 0.000 1.013 399 T CA 1.437 63.551 62.100 0.023 0.000 0.900 399 T CB -0.222 68.656 68.868 0.017 0.000 1.098 399 T HN 1.553 nan 8.240 nan 0.000 0.543 400 A N 1.446 124.292 122.820 0.044 0.000 2.337 400 A HA 0.796 5.116 4.320 0.001 0.000 0.331 400 A C -0.752 176.883 177.584 0.084 0.000 1.137 400 A CA -0.741 51.333 52.037 0.062 0.000 0.807 400 A CB 1.238 20.274 19.000 0.061 0.000 1.250 400 A HN 0.638 nan 8.150 nan 0.000 0.468 401 D N -0.867 119.606 120.400 0.121 0.000 2.652 401 D HA 0.453 5.094 4.640 0.001 0.000 0.285 401 D C 0.003 176.459 176.300 0.260 0.000 1.173 401 D CA -0.598 53.489 54.000 0.145 0.000 0.981 401 D CB 0.015 40.889 40.800 0.123 0.000 1.440 401 D HN 0.109 nan 8.370 nan 0.000 0.485 402 F N 0.177 120.094 119.950 -0.055 0.000 2.250 402 F HA -0.140 4.388 4.527 0.001 0.000 0.301 402 F C 2.196 177.932 175.800 -0.107 0.000 1.077 402 F CA 1.181 59.117 58.000 -0.108 0.000 1.348 402 F CB -0.720 38.168 39.000 -0.186 0.000 1.040 402 F HN 0.437 nan 8.300 nan 0.000 0.509 403 H N 0.224 119.418 119.070 0.208 0.000 2.299 403 H HA -0.094 4.463 4.556 0.001 0.000 0.302 403 H C 2.180 177.560 175.328 0.087 0.000 1.078 403 H CA 1.570 57.687 56.048 0.116 0.000 1.323 403 H CB -0.337 29.476 29.762 0.085 0.000 1.381 403 H HN 0.234 nan 8.280 nan 0.000 0.498 404 K N 0.522 121.054 120.400 0.220 0.000 2.057 404 K HA -0.063 4.258 4.320 0.001 0.000 0.207 404 K C 2.506 179.179 176.600 0.122 0.000 1.049 404 K CA 0.813 57.183 56.287 0.138 0.000 0.931 404 K CB -0.097 32.464 32.500 0.100 0.000 0.714 404 K HN 0.109 nan 8.250 nan 0.000 0.440 405 L N 1.062 122.352 121.223 0.112 0.000 2.046 405 L HA -0.197 4.143 4.340 0.001 0.000 0.208 405 L C 2.706 179.620 176.870 0.073 0.000 1.077 405 L CA 1.355 56.247 54.840 0.087 0.000 0.747 405 L CB -0.432 41.665 42.059 0.064 0.000 0.896 405 L HN 0.313 nan 8.230 nan 0.000 0.432 406 E N 0.490 120.710 120.200 0.032 0.000 2.047 406 E HA -0.241 4.110 4.350 0.001 0.000 0.191 406 E C 2.251 178.876 176.600 0.042 0.000 0.987 406 E CA 1.159 57.561 56.400 0.003 0.000 0.799 406 E CB 0.000 29.692 29.700 -0.013 0.000 0.752 406 E HN 0.432 nan 8.360 nan 0.000 0.449 407 A N 1.367 124.235 122.820 0.081 0.000 1.917 407 A HA -0.268 4.053 4.320 0.001 0.000 0.219 407 A C 2.191 179.823 177.584 0.080 0.000 1.182 407 A CA 1.909 53.992 52.037 0.077 0.000 0.633 407 A CB -1.073 17.982 19.000 0.093 0.000 0.819 407 A HN 0.546 nan 8.150 nan 0.000 0.448 408 H N -0.385 118.689 119.070 0.006 0.000 2.299 408 H HA -0.049 4.508 4.556 0.001 0.000 0.302 408 H C 2.335 177.653 175.328 -0.016 0.000 1.078 408 H CA 1.536 57.581 56.048 -0.005 0.000 1.323 408 H CB -0.123 29.635 29.762 -0.007 0.000 1.381 408 H HN 0.429 nan 8.280 nan 0.000 0.498 409 A N 1.156 123.960 122.820 -0.026 0.000 2.024 409 A HA -0.117 4.204 4.320 0.001 0.000 0.220 409 A C 2.692 180.213 177.584 -0.106 0.000 1.164 409 A CA 1.096 53.078 52.037 -0.091 0.000 0.643 409 A CB -0.778 18.200 19.000 -0.037 0.000 0.806 409 A HN 0.441 nan 8.150 nan 0.000 0.451 410 L N -0.444 120.737 121.223 -0.070 0.000 2.141 410 L HA -0.208 4.133 4.340 0.001 0.000 0.209 410 L C 2.704 179.530 176.870 -0.072 0.000 1.094 410 L CA 1.563 56.369 54.840 -0.056 0.000 0.763 410 L CB -0.334 41.710 42.059 -0.025 0.000 0.908 410 L HN 0.745 nan 8.230 nan 0.000 0.437 411 Q N -0.814 118.923 119.800 -0.105 0.000 2.360 411 Q HA 0.061 4.402 4.340 0.001 0.000 0.202 411 Q C 0.155 176.071 176.000 -0.140 0.000 0.915 411 Q CA -0.139 55.602 55.803 -0.104 0.000 0.943 411 Q CB 0.296 28.979 28.738 -0.092 0.000 1.064 411 Q HN 0.189 nan 8.270 nan 0.000 0.511 412 L N 1.768 122.888 121.223 -0.172 0.000 2.326 412 L HA 0.447 4.788 4.340 0.001 0.000 0.278 412 L C 0.847 177.658 176.870 -0.098 0.000 1.092 412 L CA 0.249 54.988 54.840 -0.167 0.000 0.810 412 L CB 1.266 43.204 42.059 -0.201 0.000 1.153 412 L HN 0.249 nan 8.230 nan 0.000 0.439 413 G N 2.036 110.790 108.800 -0.078 0.000 3.086 413 G HA2 0.411 4.372 3.960 0.001 0.000 0.159 413 G HA3 0.411 4.372 3.960 0.001 0.000 0.159 413 G C -0.321 174.552 174.900 -0.046 0.000 1.654 413 G CA 0.353 45.421 45.100 -0.053 0.000 1.078 413 G HN 0.711 nan 8.290 nan 0.000 0.558 414 E N -0.512 119.667 120.200 -0.035 0.000 2.289 414 E HA 0.528 4.878 4.350 0.001 0.000 0.278 414 E C -0.051 176.530 176.600 -0.030 0.000 1.032 414 E CA -0.603 55.780 56.400 -0.029 0.000 0.854 414 E CB 0.527 30.214 29.700 -0.021 0.000 1.046 414 E HN 0.409 nan 8.360 nan 0.000 0.409 415 I N 2.134 122.686 120.570 -0.029 0.000 2.474 415 I HA 0.146 4.316 4.170 0.001 0.000 0.287 415 I C 0.555 176.660 176.117 -0.020 0.000 1.048 415 I CA -0.142 61.142 61.300 -0.027 0.000 1.383 415 I CB 1.313 39.297 38.000 -0.026 0.000 1.412 415 I HN 0.628 nan 8.210 nan 0.000 0.531 416 Q N 5.414 125.203 119.800 -0.019 0.000 2.316 416 Q HA 0.435 4.776 4.340 0.001 0.000 0.264 416 Q C -1.213 174.778 176.000 -0.015 0.000 0.987 416 Q CA -0.590 55.205 55.803 -0.014 0.000 0.852 416 Q CB 2.009 30.741 28.738 -0.010 0.000 1.287 416 Q HN 0.578 nan 8.270 nan 0.000 0.448 417 N N 0.870 119.563 118.700 -0.011 0.000 2.457 417 N HA 0.421 5.161 4.740 0.001 0.000 0.290 417 N C -1.097 174.415 175.510 0.002 0.000 1.232 417 N CA -0.752 52.291 53.050 -0.013 0.000 0.852 417 N CB 1.502 39.980 38.487 -0.015 0.000 1.313 417 N HN 0.346 nan 8.380 nan 0.000 0.522 418 Q N -0.244 119.562 119.800 0.011 0.000 2.359 418 Q HA 0.462 4.802 4.340 0.001 0.000 0.275 418 Q C -0.801 175.240 176.000 0.068 0.000 1.082 418 Q CA -0.796 55.034 55.803 0.044 0.000 0.849 418 Q CB 1.762 30.542 28.738 0.070 0.000 1.377 418 Q HN 0.393 nan 8.270 nan 0.000 0.452 419 S N -0.481 115.271 115.700 0.086 0.000 2.563 419 S HA 0.118 4.588 4.470 0.001 0.000 0.284 419 S C 1.096 175.806 174.600 0.183 0.000 1.331 419 S CA 0.347 58.600 58.200 0.090 0.000 1.047 419 S CB 0.254 63.484 63.200 0.050 0.000 0.859 419 S HN 0.778 nan 8.310 nan 0.000 0.514 420 G N 2.222 111.107 108.800 0.142 0.000 2.572 420 G HA2 -0.008 3.952 3.960 0.001 0.000 0.216 420 G HA3 -0.008 3.952 3.960 0.001 0.000 0.216 420 G C 0.478 175.487 174.900 0.183 0.000 1.133 420 G CA -0.192 45.040 45.100 0.219 0.000 0.791 420 G HN 0.760 nan 8.290 nan 0.000 0.538 421 R N -0.545 119.966 120.500 0.019 0.000 3.531 421 R HA -0.203 4.137 4.340 0.001 0.000 0.280 421 R C 1.448 177.688 176.300 -0.101 0.000 1.130 421 R CA 1.018 57.035 56.100 -0.137 0.000 0.757 421 R CB -2.116 27.890 30.300 -0.490 0.000 1.218 421 R HN 0.680 nan 8.270 nan 0.000 0.454 422 Q N 0.858 120.638 119.800 -0.034 0.000 2.061 422 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 422 Q C 1.096 177.070 176.000 -0.043 0.000 0.984 422 Q CA 2.195 57.977 55.803 -0.035 0.000 0.846 422 Q CB 0.122 28.846 28.738 -0.023 0.000 0.902 422 Q HN 0.455 nan 8.270 nan 0.000 0.421 423 E N -0.088 120.089 120.200 -0.038 0.000 2.110 423 E HA -0.143 4.207 4.350 0.001 0.000 0.193 423 E C 1.989 178.574 176.600 -0.025 0.000 0.988 423 E CA 0.821 57.203 56.400 -0.029 0.000 0.804 423 E CB -0.069 29.617 29.700 -0.024 0.000 0.745 423 E HN 0.197 nan 8.360 nan 0.000 0.458 424 R N 0.034 120.507 120.500 -0.045 0.000 2.070 424 R HA -0.115 4.225 4.340 0.001 0.000 0.233 424 R C 2.043 178.334 176.300 -0.014 0.000 1.137 424 R CA 1.032 57.104 56.100 -0.048 0.000 0.945 424 R CB -0.512 29.722 30.300 -0.109 0.000 0.845 424 R HN 0.185 nan 8.270 nan 0.000 0.430 425 L N 1.162 122.374 121.223 -0.018 0.000 2.042 425 L HA -0.189 4.151 4.340 0.001 0.000 0.210 425 L C 2.292 179.241 176.870 0.131 0.000 1.076 425 L CA 1.778 56.675 54.840 0.096 0.000 0.749 425 L CB -0.724 41.355 42.059 0.033 0.000 0.893 425 L HN 0.013 nan 8.230 nan 0.000 0.432 426 K N -1.266 119.157 120.400 0.037 0.000 2.057 426 K HA -0.099 4.222 4.320 0.001 0.000 0.206 426 K C 2.038 178.682 176.600 0.072 0.000 1.050 426 K CA 1.535 57.840 56.287 0.030 0.000 0.935 426 K CB -0.319 32.165 32.500 -0.027 0.000 0.715 426 K HN 0.262 nan 8.250 nan 0.000 0.439 427 T N 1.145 115.733 114.554 0.057 0.000 2.746 427 T HA -0.116 4.234 4.350 0.001 0.000 0.267 427 T C 1.456 176.218 174.700 0.103 0.000 1.039 427 T CA 0.919 63.060 62.100 0.068 0.000 1.142 427 T CB -0.164 68.728 68.868 0.041 0.000 0.866 427 T HN -0.009 nan 8.240 nan 0.000 0.444 428 L N 0.939 122.225 121.223 0.104 0.000 2.012 428 L HA 0.007 4.348 4.340 0.001 0.000 0.210 428 L C 2.311 179.280 176.870 0.165 0.000 1.073 428 L CA 1.352 56.264 54.840 0.120 0.000 0.748 428 L CB -1.370 40.714 42.059 0.042 0.000 0.891 428 L HN 0.221 nan 8.230 nan 0.000 0.431 429 L N -0.264 121.067 121.223 0.180 0.000 2.043 429 L HA -0.275 4.065 4.340 0.001 0.000 0.212 429 L C 2.170 179.187 176.870 0.245 0.000 1.075 429 L CA 1.946 56.922 54.840 0.227 0.000 0.752 429 L CB -0.820 41.411 42.059 0.286 0.000 0.891 429 L HN 0.419 nan 8.230 nan 0.000 0.432 430 N N -1.273 117.565 118.700 0.229 0.000 2.142 430 N HA -0.261 4.479 4.740 0.001 0.000 0.186 430 N C 1.777 177.374 175.510 0.145 0.000 1.023 430 N CA 1.217 54.387 53.050 0.201 0.000 0.852 430 N CB -0.141 38.451 38.487 0.174 0.000 0.998 430 N HN 0.589 nan 8.380 nan 0.000 0.424 431 Q N 0.446 120.341 119.800 0.159 0.000 2.061 431 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 431 Q C 1.438 177.493 176.000 0.090 0.000 0.984 431 Q CA 1.537 57.408 55.803 0.114 0.000 0.846 431 Q CB -0.178 28.637 28.738 0.129 0.000 0.902 431 Q HN 0.417 nan 8.270 nan 0.000 0.421 432 Y N 0.158 120.461 120.300 0.004 0.000 2.274 432 Y HA -0.202 4.349 4.550 0.001 0.000 0.290 432 Y C 2.171 178.065 175.900 -0.010 0.000 1.145 432 Y CA 0.820 58.915 58.100 -0.007 0.000 1.203 432 Y CB -0.249 38.198 38.460 -0.022 0.000 0.984 432 Y HN 0.249 nan 8.280 nan 0.000 0.533 433 L N -0.370 120.929 121.223 0.127 0.000 1.994 433 L HA -0.199 4.141 4.340 0.001 0.000 0.208 433 L C 1.870 178.725 176.870 -0.025 0.000 1.071 433 L CA 1.772 56.617 54.840 0.007 0.000 0.745 433 L CB -1.177 40.843 42.059 -0.065 0.000 0.892 433 L HN 0.187 nan 8.230 nan 0.000 0.431 434 L N -0.194 121.025 121.223 -0.008 0.000 2.456 434 L HA -0.084 4.257 4.340 0.001 0.000 0.224 434 L C 1.991 178.847 176.870 -0.023 0.000 1.148 434 L CA 1.010 55.840 54.840 -0.016 0.000 0.825 434 L CB -1.093 40.966 42.059 -0.000 0.000 0.937 434 L HN 0.376 nan 8.230 nan 0.000 0.450 435 E N -1.053 119.116 120.200 -0.050 0.000 2.359 435 E HA -0.000 4.350 4.350 0.001 0.000 0.187 435 E C 1.865 178.443 176.600 -0.036 0.000 1.081 435 E CA -0.236 56.118 56.400 -0.076 0.000 0.929 435 E CB 0.334 29.919 29.700 -0.191 0.000 1.086 435 E HN 0.146 nan 8.360 nan 0.000 0.462 436 V N 1.072 120.983 119.914 -0.003 0.000 2.626 436 V HA -0.223 3.898 4.120 0.001 0.000 0.252 436 V C 1.380 177.530 176.094 0.094 0.000 1.067 436 V CA 0.821 63.142 62.300 0.036 0.000 1.081 436 V CB -0.568 31.254 31.823 -0.003 0.000 0.686 436 V HN 0.514 nan 8.190 nan 0.000 0.468 437 C N 0.000 119.352 119.300 0.087 0.000 2.653 437 C HA 0.000 4.460 4.460 0.001 0.000 0.325 437 C CA 0.000 59.076 59.018 0.097 0.000 1.963 437 C CB 0.000 27.778 27.740 0.063 0.000 2.134 437 C HN 0.000 nan 8.230 nan 0.000 0.568