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 2rus_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQSSRYVNLA LKEEDLIAGG EHVLCAYIMK PKAGYGYVAT AAHFAAESST DATA SEQUENCE GTNXXXXXXX XXTRGVDALV YEVDEARELT KIAYPVALFD RNITDGKAMI DATA SEQUENCE ASFLTLTMGN NQGMGDVEYA KMHDFYVPEA YRALFDGPSV NISALWKVLG DATA SEQUENCE RPEVDGGLVV GTIIKPKLGL RPKPFAEACH AFWLGGDFIK NDEPQGNQPF DATA SEQUENCE APLRDTIALV ADAMRRAQDE TGEAKLFSAN ITADDPFEII ARGEYVLETF DATA SEQUENCE GENASHVALL VDGYVAGAAA ITTARRRFPD NFLHYHRAGH GAVTSPQSKR DATA SEQUENCE GYTAFVHCKM ARLQGASGIH TGTXXXXXXX XXXSDRAIAY MLTQDEAQGP DATA SEQUENCE FYRQSWGGMK ACTPIISGGM NALRMPGFFE NLGNANVILT AGGGAFGHID DATA SEQUENCE GPVAGARSLR QAWQAWRDGV PVLDYAREHK ELARAFESFP GDADQIYPGW DATA SEQUENCE RKALGV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.329 176.300 0.048 0.000 2.045 2 D CA 0.000 53.915 54.000 -0.141 0.000 0.868 2 D CB 0.000 40.644 40.800 -0.260 0.000 0.688 3 Q N 2.573 122.450 119.800 0.127 0.000 2.255 3 Q HA 0.260 4.602 4.340 0.002 0.000 0.280 3 Q C 0.163 176.319 176.000 0.260 0.000 1.068 3 Q CA 0.643 56.543 55.803 0.163 0.000 0.911 3 Q CB 1.251 30.057 28.738 0.114 0.000 1.157 3 Q HN -0.088 nan 8.270 nan 0.000 0.380 4 S N 2.197 117.983 115.700 0.143 0.000 2.393 4 S HA 0.292 4.764 4.470 0.002 0.000 0.255 4 S C 0.824 175.465 174.600 0.069 0.000 1.210 4 S CA 0.141 58.410 58.200 0.115 0.000 1.013 4 S CB 0.186 63.429 63.200 0.073 0.000 1.055 4 S HN 0.935 nan 8.310 nan 0.000 0.483 5 S N 0.548 116.269 115.700 0.035 0.000 1.825 5 S HA -0.372 4.100 4.470 0.002 0.000 0.220 5 S C 1.483 176.055 174.600 -0.047 0.000 0.934 5 S CA 1.865 60.064 58.200 -0.003 0.000 1.630 5 S CB -1.051 62.141 63.200 -0.013 0.000 2.171 5 S HN 0.669 nan 8.310 nan 0.000 0.545 6 R N 0.504 120.935 120.500 -0.115 0.000 2.066 6 R HA 0.129 4.471 4.340 0.002 0.000 0.224 6 R C 1.028 177.126 176.300 -0.336 0.000 1.122 6 R CA 1.304 57.223 56.100 -0.301 0.000 0.974 6 R CB -0.035 29.927 30.300 -0.564 0.000 0.871 6 R HN 0.610 nan 8.270 nan 0.000 0.435 7 Y N -0.214 120.100 120.300 0.023 0.000 2.683 7 Y HA 0.320 4.871 4.550 0.002 0.000 0.297 7 Y C -0.710 175.207 175.900 0.028 0.000 1.147 7 Y CA -0.350 57.765 58.100 0.024 0.000 1.274 7 Y CB 0.982 39.456 38.460 0.024 0.000 1.143 7 Y HN -0.229 nan 8.280 nan 0.000 0.527 8 V N 0.902 120.893 119.914 0.128 0.000 2.711 8 V HA 0.286 4.407 4.120 0.002 0.000 0.304 8 V C -0.658 175.480 176.094 0.074 0.000 1.097 8 V CA -1.178 61.183 62.300 0.102 0.000 0.906 8 V CB 2.197 34.074 31.823 0.090 0.000 1.015 8 V HN 0.393 nan 8.190 nan 0.000 0.427 9 N N 3.911 122.662 118.700 0.085 0.000 2.700 9 N HA 0.253 4.994 4.740 0.002 0.000 0.242 9 N C -1.333 174.233 175.510 0.093 0.000 1.541 9 N CA -0.581 52.511 53.050 0.071 0.000 0.764 9 N CB 0.646 39.165 38.487 0.055 0.000 1.319 9 N HN 0.475 nan 8.380 nan 0.000 0.518 10 L N 2.363 123.631 121.223 0.076 0.000 2.530 10 L HA 0.295 4.637 4.340 0.002 0.000 0.273 10 L C 1.026 177.934 176.870 0.064 0.000 1.141 10 L CA 1.059 55.942 54.840 0.071 0.000 0.905 10 L CB 0.745 42.833 42.059 0.047 0.000 1.202 10 L HN 0.684 nan 8.230 nan 0.000 0.473 11 A N 3.647 126.510 122.820 0.072 0.000 2.742 11 A HA -0.037 4.285 4.320 0.002 0.000 0.213 11 A C 0.040 177.649 177.584 0.042 0.000 2.708 11 A CA -0.523 51.542 52.037 0.047 0.000 1.630 11 A CB -1.300 17.719 19.000 0.032 0.000 0.208 11 A HN 0.377 nan 8.150 nan 0.000 0.546 12 L N 2.097 123.357 121.223 0.061 0.000 2.313 12 L HA 0.292 4.634 4.340 0.002 0.000 0.282 12 L C 0.314 177.196 176.870 0.021 0.000 1.092 12 L CA -0.175 54.677 54.840 0.020 0.000 0.831 12 L CB 1.075 43.138 42.059 0.007 0.000 1.159 12 L HN 0.244 nan 8.230 nan 0.000 0.442 13 K N 2.771 123.161 120.400 -0.018 0.000 2.339 13 K HA -0.005 4.316 4.320 0.002 0.000 0.286 13 K C 0.920 177.468 176.600 -0.086 0.000 1.050 13 K CA -0.055 56.222 56.287 -0.016 0.000 0.956 13 K CB 1.065 33.554 32.500 -0.019 0.000 0.990 13 K HN 0.502 nan 8.250 nan 0.000 0.475 14 E N 2.445 122.606 120.200 -0.066 0.000 2.153 14 E HA -0.241 4.110 4.350 0.002 0.000 0.194 14 E C 0.531 177.049 176.600 -0.138 0.000 0.988 14 E CA 1.496 57.800 56.400 -0.160 0.000 0.811 14 E CB 0.362 30.091 29.700 0.047 0.000 0.746 14 E HN 0.499 nan 8.360 nan 0.000 0.466 15 E N 0.802 120.956 120.200 -0.076 0.000 2.150 15 E HA -0.142 4.209 4.350 0.002 0.000 0.193 15 E C 1.610 178.169 176.600 -0.069 0.000 0.985 15 E CA 1.008 57.368 56.400 -0.067 0.000 0.814 15 E CB -0.085 29.593 29.700 -0.037 0.000 0.752 15 E HN 0.288 nan 8.360 nan 0.000 0.466 16 D N 0.003 120.358 120.400 -0.075 0.000 2.117 16 D HA -0.099 4.542 4.640 0.002 0.000 0.198 16 D C 1.762 178.013 176.300 -0.082 0.000 0.982 16 D CA 0.699 54.661 54.000 -0.064 0.000 0.828 16 D CB 0.061 40.825 40.800 -0.061 0.000 0.967 16 D HN 0.087 nan 8.370 nan 0.000 0.464 17 L N 1.064 122.196 121.223 -0.152 0.000 2.012 17 L HA -0.142 4.199 4.340 0.002 0.000 0.210 17 L C 2.449 179.280 176.870 -0.065 0.000 1.073 17 L CA 1.209 55.934 54.840 -0.193 0.000 0.748 17 L CB -0.679 41.159 42.059 -0.369 0.000 0.891 17 L HN 0.053 nan 8.230 nan 0.000 0.431 18 I N -1.344 119.166 120.570 -0.100 0.000 2.202 18 I HA -0.284 3.888 4.170 0.002 0.000 0.242 18 I C 2.581 178.710 176.117 0.020 0.000 1.091 18 I CA 1.051 62.302 61.300 -0.083 0.000 1.368 18 I CB -0.594 37.242 38.000 -0.273 0.000 1.058 18 I HN 0.227 nan 8.210 nan 0.000 0.410 19 A N 0.854 123.669 122.820 -0.008 0.000 1.869 19 A HA -0.161 4.160 4.320 0.002 0.000 0.218 19 A C 1.857 179.468 177.584 0.044 0.000 1.203 19 A CA 1.934 53.980 52.037 0.016 0.000 0.638 19 A CB -1.481 17.519 19.000 -0.000 0.000 0.831 19 A HN 0.459 nan 8.150 nan 0.000 0.450 20 G N -0.101 108.727 108.800 0.045 0.000 2.977 20 G HA2 0.441 4.403 3.960 0.002 0.000 0.306 20 G HA3 0.441 4.403 3.960 0.002 0.000 0.306 20 G C 0.520 175.493 174.900 0.122 0.000 0.885 20 G CA 0.162 45.307 45.100 0.074 0.000 1.649 20 G HN 0.781 nan 8.290 nan 0.000 0.514 21 G N 1.672 110.551 108.800 0.131 0.000 2.764 21 G HA2 0.301 4.262 3.960 0.002 0.000 0.278 21 G HA3 0.301 4.262 3.960 0.002 0.000 0.278 21 G C 0.641 175.635 174.900 0.157 0.000 0.686 21 G CA -0.100 45.103 45.100 0.172 0.000 2.105 21 G HN 0.800 nan 8.290 nan 0.000 0.562 22 E N 0.239 120.560 120.200 0.202 0.000 2.846 22 E HA 0.119 4.470 4.350 0.002 0.000 0.211 22 E C -0.549 176.105 176.600 0.090 0.000 0.975 22 E CA -0.526 55.958 56.400 0.140 0.000 1.211 22 E CB 0.394 30.158 29.700 0.107 0.000 1.052 22 E HN 0.554 nan 8.360 nan 0.000 0.487 23 H N 0.265 119.413 119.070 0.130 0.000 2.856 23 H HA 0.312 4.870 4.556 0.002 0.000 0.355 23 H C -0.939 174.513 175.328 0.207 0.000 1.079 23 H CA -1.028 55.123 56.048 0.171 0.000 1.240 23 H CB 2.525 32.370 29.762 0.139 0.000 1.701 23 H HN -0.099 nan 8.280 nan 0.000 0.527 24 V N 4.005 124.134 119.914 0.358 0.000 2.607 24 V HA 0.110 4.231 4.120 0.002 0.000 0.289 24 V C -0.201 176.150 176.094 0.429 0.000 1.053 24 V CA -0.352 62.121 62.300 0.288 0.000 0.996 24 V CB 1.133 33.011 31.823 0.092 0.000 0.995 24 V HN 0.369 nan 8.190 nan 0.000 0.476 25 L N 4.486 125.900 121.223 0.317 0.000 2.362 25 L HA 0.657 4.998 4.340 0.002 0.000 0.271 25 L C -0.524 176.472 176.870 0.211 0.000 1.002 25 L CA 0.036 55.031 54.840 0.258 0.000 0.818 25 L CB 1.843 43.950 42.059 0.080 0.000 1.298 25 L HN 0.692 nan 8.230 nan 0.000 0.420 26 C N 1.925 121.463 119.300 0.396 0.000 2.609 26 C HA 0.897 5.358 4.460 0.002 0.000 0.313 26 C C -0.135 174.959 174.990 0.173 0.000 1.175 26 C CA -1.129 58.051 59.018 0.270 0.000 1.434 26 C CB 1.255 29.154 27.740 0.264 0.000 2.005 26 C HN 0.875 nan 8.230 nan 0.000 0.471 27 A N 2.779 125.605 122.820 0.011 0.000 2.311 27 A HA 0.843 5.164 4.320 0.002 0.000 0.306 27 A C -1.370 176.091 177.584 -0.205 0.000 1.189 27 A CA -0.269 51.677 52.037 -0.152 0.000 0.791 27 A CB 0.442 19.172 19.000 -0.451 0.000 1.172 27 A HN 0.817 nan 8.150 nan 0.000 0.481 28 Y N 1.469 121.779 120.300 0.016 0.000 2.598 28 Y HA 0.605 5.156 4.550 0.002 0.000 0.340 28 Y C 0.180 176.147 175.900 0.112 0.000 1.038 28 Y CA -1.290 56.883 58.100 0.121 0.000 1.100 28 Y CB 1.617 40.058 38.460 -0.032 0.000 1.281 28 Y HN 0.396 nan 8.280 nan 0.000 0.488 29 I N 3.645 124.472 120.570 0.428 0.000 2.388 29 I HA 0.244 4.415 4.170 0.002 0.000 0.281 29 I C -0.582 175.754 176.117 0.366 0.000 1.046 29 I CA -0.475 61.018 61.300 0.322 0.000 1.187 29 I CB 0.471 38.639 38.000 0.280 0.000 1.351 29 I HN 0.552 nan 8.210 nan 0.000 0.472 30 M N 6.552 126.306 119.600 0.257 0.000 2.436 30 M HA 0.399 4.881 4.480 0.002 0.000 0.331 30 M C -1.160 175.194 176.300 0.089 0.000 1.135 30 M CA -0.492 54.881 55.300 0.122 0.000 0.987 30 M CB 2.352 34.819 32.600 -0.222 0.000 1.687 30 M HN 0.452 nan 8.290 nan 0.000 0.445 31 K N 6.110 126.422 120.400 -0.146 0.000 2.450 31 K HA 0.562 4.884 4.320 0.002 0.000 0.257 31 K C -2.756 173.655 176.600 -0.316 0.000 0.953 31 K CA -1.572 54.551 56.287 -0.273 0.000 0.844 31 K CB 1.787 33.856 32.500 -0.719 0.000 1.103 31 K HN 0.325 nan 8.250 nan 0.000 0.429 32 P HA -0.002 nan 4.420 nan 0.000 0.266 32 P C 0.194 177.423 177.300 -0.119 0.000 1.195 32 P CA -0.138 62.848 63.100 -0.191 0.000 0.768 32 P CB 0.912 32.553 31.700 -0.099 0.000 0.838 33 K N 3.729 124.040 120.400 -0.147 0.000 1.977 33 K HA -0.089 4.233 4.320 0.002 0.000 0.231 33 K C 0.068 176.711 176.600 0.072 0.000 1.040 33 K CA 2.396 58.640 56.287 -0.072 0.000 1.029 33 K CB -0.553 31.863 32.500 -0.141 0.000 0.737 33 K HN 0.609 nan 8.250 nan 0.000 0.446 34 A N -2.678 120.296 122.820 0.256 0.000 1.819 34 A HA 0.497 4.818 4.320 0.002 0.000 0.279 34 A C 0.207 177.869 177.584 0.131 0.000 1.037 34 A CA -0.053 52.079 52.037 0.158 0.000 0.917 34 A CB 0.131 19.190 19.000 0.097 0.000 1.193 34 A HN 0.829 nan 8.150 nan 0.000 0.343 35 G N 0.245 109.076 108.800 0.052 0.000 2.284 35 G HA2 -0.129 3.832 3.960 0.002 0.000 0.201 35 G HA3 -0.129 3.832 3.960 0.002 0.000 0.201 35 G C 0.079 174.849 174.900 -0.217 0.000 0.998 35 G CA 0.224 45.249 45.100 -0.126 0.000 0.651 35 G HN 1.121 nan 8.290 nan 0.000 0.489 36 Y N 1.076 121.372 120.300 -0.006 0.000 2.298 36 Y HA 0.518 5.070 4.550 0.002 0.000 0.329 36 Y C 1.325 177.226 175.900 0.002 0.000 1.293 36 Y CA 0.318 58.413 58.100 -0.008 0.000 1.388 36 Y CB 0.936 39.384 38.460 -0.019 0.000 1.309 36 Y HN 0.260 nan 8.280 nan 0.000 0.544 37 G N 0.047 108.942 108.800 0.159 0.000 2.332 37 G HA2 0.129 4.091 3.960 0.002 0.000 0.310 37 G HA3 0.129 4.091 3.960 0.002 0.000 0.310 37 G C -0.088 174.872 174.900 0.100 0.000 1.123 37 G CA -0.385 44.784 45.100 0.115 0.000 0.873 37 G HN 0.853 nan 8.290 nan 0.000 0.460 38 Y N 2.591 122.917 120.300 0.043 0.000 2.081 38 Y HA -0.225 4.327 4.550 0.002 0.000 0.280 38 Y C 2.635 178.542 175.900 0.012 0.000 1.163 38 Y CA 2.416 60.526 58.100 0.018 0.000 1.135 38 Y CB 0.057 38.517 38.460 0.001 0.000 0.970 38 Y HN 0.326 nan 8.280 nan 0.000 0.498 39 V N -0.054 119.990 119.914 0.217 0.000 2.871 39 V HA -0.113 4.009 4.120 0.002 0.000 0.256 39 V C 2.132 178.269 176.094 0.072 0.000 1.082 39 V CA 1.406 63.793 62.300 0.145 0.000 1.105 39 V CB -0.709 31.201 31.823 0.145 0.000 0.713 39 V HN 0.548 nan 8.190 nan 0.000 0.473 40 A N -0.464 122.394 122.820 0.064 0.000 1.872 40 A HA -0.147 4.174 4.320 0.002 0.000 0.214 40 A C 2.297 179.921 177.584 0.068 0.000 1.187 40 A CA 2.285 54.362 52.037 0.066 0.000 0.614 40 A CB -0.938 18.106 19.000 0.074 0.000 0.826 40 A HN 0.518 nan 8.150 nan 0.000 0.442 41 T N 0.154 114.720 114.554 0.020 0.000 2.951 41 T HA 0.117 4.469 4.350 0.002 0.000 0.268 41 T C 1.994 176.658 174.700 -0.061 0.000 1.073 41 T CA 1.195 63.287 62.100 -0.015 0.000 1.134 41 T CB -0.195 68.583 68.868 -0.151 0.000 0.884 41 T HN 0.540 nan 8.240 nan 0.000 0.479 42 A N 0.985 123.739 122.820 -0.109 0.000 2.021 42 A HA 0.515 4.836 4.320 0.002 0.000 0.216 42 A C 2.527 180.105 177.584 -0.011 0.000 1.163 42 A CA 1.087 53.050 52.037 -0.124 0.000 0.676 42 A CB -0.667 18.263 19.000 -0.116 0.000 0.818 42 A HN 0.464 nan 8.150 nan 0.000 0.453 43 A N -1.200 121.651 122.820 0.051 0.000 1.929 43 A HA -0.126 4.196 4.320 0.002 0.000 0.216 43 A C 2.041 179.666 177.584 0.068 0.000 1.176 43 A CA 1.532 53.633 52.037 0.107 0.000 0.628 43 A CB -0.873 18.215 19.000 0.146 0.000 0.816 43 A HN 0.760 nan 8.150 nan 0.000 0.444 44 H N -2.426 116.617 119.070 -0.044 0.000 2.395 44 H HA -0.081 4.476 4.556 0.002 0.000 0.299 44 H C 1.946 177.214 175.328 -0.099 0.000 1.070 44 H CA 1.394 57.390 56.048 -0.088 0.000 1.356 44 H CB -0.119 29.607 29.762 -0.059 0.000 1.401 44 H HN 0.540 nan 8.280 nan 0.000 0.524 45 F N 0.971 120.758 119.950 -0.273 0.000 2.163 45 F HA -0.093 4.436 4.527 0.003 0.000 0.297 45 F C 2.632 178.263 175.800 -0.283 0.000 1.094 45 F CA 1.086 58.880 58.000 -0.343 0.000 1.290 45 F CB -0.241 38.551 39.000 -0.346 0.000 1.017 45 F HN 0.213 nan 8.300 nan 0.000 0.483 46 A N 0.671 123.511 122.820 0.034 0.000 1.883 46 A HA -0.209 4.113 4.320 0.002 0.000 0.217 46 A C 2.356 179.760 177.584 -0.301 0.000 1.186 46 A CA 1.955 53.940 52.037 -0.086 0.000 0.624 46 A CB -1.579 17.384 19.000 -0.061 0.000 0.822 46 A HN 0.524 nan 8.150 nan 0.000 0.444 47 A N -0.575 121.913 122.820 -0.554 0.000 1.883 47 A HA -0.180 4.141 4.320 0.002 0.000 0.217 47 A C 1.900 179.262 177.584 -0.371 0.000 1.186 47 A CA 1.756 53.316 52.037 -0.795 0.000 0.624 47 A CB -0.454 18.163 19.000 -0.638 0.000 0.822 47 A HN 0.471 nan 8.150 nan 0.000 0.444 48 E N 0.115 120.144 120.200 -0.285 0.000 2.418 48 E HA -0.010 4.341 4.350 0.002 0.000 0.197 48 E C 1.468 177.934 176.600 -0.224 0.000 1.026 48 E CA 0.864 57.112 56.400 -0.254 0.000 0.862 48 E CB -0.070 29.422 29.700 -0.347 0.000 0.799 48 E HN 0.536 nan 8.360 nan 0.000 0.518 49 S N -0.159 115.437 115.700 -0.174 0.000 2.540 49 S HA 0.069 4.540 4.470 0.002 0.000 0.218 49 S C 1.270 175.889 174.600 0.033 0.000 0.977 49 S CA 0.185 58.360 58.200 -0.042 0.000 0.918 49 S CB 0.456 63.753 63.200 0.162 0.000 0.806 49 S HN 0.266 nan 8.310 nan 0.000 0.496 50 S N 1.273 116.947 115.700 -0.043 0.000 3.906 50 S HA 0.114 4.585 4.470 0.002 0.000 0.188 50 S C 1.639 176.219 174.600 -0.033 0.000 1.054 50 S CA 0.391 58.581 58.200 -0.015 0.000 1.503 50 S CB -0.656 62.562 63.200 0.030 0.000 1.144 50 S HN 0.286 nan 8.310 nan 0.000 0.833 51 T N -1.407 113.158 114.554 0.019 0.000 3.067 51 T HA 0.437 4.789 4.350 0.002 0.000 0.261 51 T C 1.786 176.507 174.700 0.034 0.000 1.110 51 T CA 1.182 63.311 62.100 0.048 0.000 1.113 51 T CB -0.885 68.064 68.868 0.135 0.000 0.917 51 T HN 1.480 nan 8.240 nan 0.000 0.499 52 G N 1.504 110.290 108.800 -0.024 0.000 5.059 52 G HA2 -0.416 3.545 3.960 0.002 0.000 0.336 52 G HA3 -0.416 3.545 3.960 0.002 0.000 0.336 52 G C 0.927 175.861 174.900 0.056 0.000 1.364 52 G CA 1.560 46.640 45.100 -0.034 0.000 1.020 52 G HN 1.117 nan 8.290 nan 0.000 0.807 53 T N -1.659 112.935 114.554 0.066 0.000 14.097 53 T HA -0.227 4.125 4.350 0.002 0.000 0.419 53 T C 0.431 175.160 174.700 0.047 0.000 1.443 53 T CA 1.710 63.860 62.100 0.083 0.000 2.338 53 T CB -1.455 67.512 68.868 0.166 0.000 2.759 53 T HN 2.159 nan 8.240 nan 0.000 0.288 65 R N 0.348 120.834 120.500 -0.022 0.000 2.648 65 R HA 0.596 4.938 4.340 0.002 0.000 0.341 65 R C 0.871 177.163 176.300 -0.013 0.000 1.154 65 R CA -0.455 55.625 56.100 -0.033 0.000 1.228 65 R CB -0.165 30.088 30.300 -0.079 0.000 1.311 65 R HN 0.664 nan 8.270 nan 0.000 0.659 66 G N -0.590 108.209 108.800 -0.002 0.000 2.833 66 G HA2 0.107 4.069 3.960 0.002 0.000 0.214 66 G HA3 0.107 4.069 3.960 0.002 0.000 0.214 66 G C 0.416 175.315 174.900 -0.002 0.000 1.075 66 G CA 0.028 45.133 45.100 0.007 0.000 0.799 66 G HN 0.130 nan 8.290 nan 0.000 0.541 67 V N 1.332 121.244 119.914 -0.002 0.000 3.647 67 V HA 0.148 4.269 4.120 0.002 0.000 0.279 67 V C -0.057 176.055 176.094 0.030 0.000 1.314 67 V CA -0.029 62.266 62.300 -0.009 0.000 1.125 67 V CB 0.061 31.876 31.823 -0.013 0.000 0.907 67 V HN 0.117 nan 8.190 nan 0.000 0.434 68 D N 1.729 122.170 120.400 0.068 0.000 2.304 68 D HA 0.502 5.144 4.640 0.002 0.000 0.247 68 D C 0.351 176.743 176.300 0.154 0.000 1.089 68 D CA 0.143 54.239 54.000 0.160 0.000 0.910 68 D CB 1.275 42.152 40.800 0.128 0.000 1.199 68 D HN 0.258 nan 8.370 nan 0.000 0.426 69 A N 2.284 125.202 122.820 0.162 0.000 2.350 69 A HA 0.445 4.766 4.320 0.002 0.000 0.293 69 A C -0.717 176.939 177.584 0.119 0.000 1.231 69 A CA -0.438 51.597 52.037 -0.002 0.000 0.883 69 A CB -0.474 18.398 19.000 -0.212 0.000 1.133 69 A HN 0.441 nan 8.150 nan 0.000 0.533 70 L N 2.985 124.273 121.223 0.108 0.000 2.309 70 L HA 0.465 4.806 4.340 0.002 0.000 0.282 70 L C 0.036 176.989 176.870 0.137 0.000 1.036 70 L CA -0.555 54.374 54.840 0.147 0.000 0.806 70 L CB 1.592 43.735 42.059 0.140 0.000 1.220 70 L HN 0.325 nan 8.230 nan 0.000 0.429 71 V N 3.387 123.373 119.914 0.120 0.000 2.408 71 V HA 0.060 4.181 4.120 0.002 0.000 0.267 71 V C 0.293 176.458 176.094 0.119 0.000 1.047 71 V CA -0.055 62.285 62.300 0.065 0.000 0.937 71 V CB 0.346 32.190 31.823 0.036 0.000 0.999 71 V HN 0.842 nan 8.190 nan 0.000 0.472 72 Y N 2.634 122.957 120.300 0.038 0.000 2.444 72 Y HA 0.553 5.105 4.550 0.003 0.000 0.252 72 Y C 0.532 176.450 175.900 0.030 0.000 1.091 72 Y CA -0.358 57.759 58.100 0.028 0.000 1.276 72 Y CB 0.481 38.951 38.460 0.017 0.000 1.170 72 Y HN 0.541 nan 8.280 nan 0.000 0.517 73 E N 0.761 120.710 120.200 -0.419 0.000 2.331 73 E HA 0.650 5.002 4.350 0.002 0.000 0.275 73 E C -2.097 174.385 176.600 -0.197 0.000 0.895 73 E CA -0.937 55.305 56.400 -0.263 0.000 0.753 73 E CB 2.831 32.351 29.700 -0.300 0.000 1.216 73 E HN 0.024 nan 8.360 nan 0.000 0.434 74 V N 2.569 122.423 119.914 -0.100 0.000 3.114 74 V HA 0.528 4.650 4.120 0.002 0.000 0.308 74 V C -1.668 174.347 176.094 -0.132 0.000 1.168 74 V CA -0.522 61.738 62.300 -0.067 0.000 1.015 74 V CB 2.362 34.204 31.823 0.032 0.000 1.050 74 V HN 0.827 nan 8.190 nan 0.000 0.433 75 D N 1.642 121.897 120.400 -0.243 0.000 2.296 75 D HA 0.140 4.782 4.640 0.002 0.000 0.224 75 D C 0.372 176.385 176.300 -0.478 0.000 1.324 75 D CA -0.266 53.576 54.000 -0.263 0.000 0.940 75 D CB 1.442 42.155 40.800 -0.144 0.000 1.492 75 D HN 0.637 nan 8.370 nan 0.000 0.531 76 E N 2.468 122.319 120.200 -0.581 0.000 2.110 76 E HA -0.145 4.207 4.350 0.002 0.000 0.193 76 E C 1.691 178.096 176.600 -0.325 0.000 0.988 76 E CA 1.436 57.409 56.400 -0.712 0.000 0.804 76 E CB 0.237 29.671 29.700 -0.444 0.000 0.745 76 E HN 0.496 nan 8.360 nan 0.000 0.458 77 A N 1.178 123.883 122.820 -0.191 0.000 1.845 77 A HA -0.141 4.180 4.320 0.002 0.000 0.215 77 A C 2.189 179.735 177.584 -0.064 0.000 1.195 77 A CA 1.299 53.281 52.037 -0.091 0.000 0.616 77 A CB -0.433 18.528 19.000 -0.066 0.000 0.832 77 A HN 0.069 nan 8.150 nan 0.000 0.443 78 R N -0.246 120.209 120.500 -0.076 0.000 2.316 78 R HA 0.017 4.358 4.340 0.002 0.000 0.202 78 R C -0.148 176.149 176.300 -0.005 0.000 1.029 78 R CA 0.672 56.752 56.100 -0.033 0.000 1.018 78 R CB -0.952 29.331 30.300 -0.028 0.000 0.888 78 R HN 0.746 nan 8.270 nan 0.000 0.471 79 E N -0.089 120.084 120.200 -0.044 0.000 2.586 79 E HA -0.224 4.128 4.350 0.002 0.000 0.259 79 E C -0.552 176.131 176.600 0.138 0.000 1.107 79 E CA 0.250 56.709 56.400 0.099 0.000 0.754 79 E CB -1.116 28.730 29.700 0.244 0.000 1.335 79 E HN 0.100 nan 8.360 nan 0.000 0.411 80 L N 1.558 122.785 121.223 0.007 0.000 2.255 80 L HA 0.308 4.649 4.340 0.002 0.000 0.289 80 L C -0.354 176.517 176.870 0.003 0.000 1.046 80 L CA 0.318 55.157 54.840 -0.003 0.000 0.816 80 L CB 1.247 43.273 42.059 -0.054 0.000 1.197 80 L HN -0.079 nan 8.230 nan 0.000 0.427 81 T N 5.727 120.309 114.554 0.045 0.000 2.792 81 T HA 0.436 4.787 4.350 0.002 0.000 0.280 81 T C -0.440 174.248 174.700 -0.020 0.000 0.990 81 T CA -0.575 61.533 62.100 0.013 0.000 0.960 81 T CB 1.412 70.254 68.868 -0.044 0.000 0.939 81 T HN 0.452 nan 8.240 nan 0.000 0.439 82 K N 3.710 124.003 120.400 -0.178 0.000 2.323 82 K HA 0.566 4.887 4.320 0.002 0.000 0.259 82 K C -0.753 175.716 176.600 -0.219 0.000 0.947 82 K CA -0.917 55.212 56.287 -0.263 0.000 0.819 82 K CB 1.765 33.802 32.500 -0.770 0.000 1.109 82 K HN 0.372 nan 8.250 nan 0.000 0.429 83 I N 1.486 122.151 120.570 0.159 0.000 2.562 83 I HA 0.458 4.629 4.170 0.002 0.000 0.301 83 I C -0.017 176.300 176.117 0.332 0.000 1.003 83 I CA -1.092 60.307 61.300 0.166 0.000 1.127 83 I CB 1.480 39.469 38.000 -0.018 0.000 1.304 83 I HN 0.607 nan 8.210 nan 0.000 0.446 84 A N 5.832 128.786 122.820 0.225 0.000 2.287 84 A HA 0.693 5.014 4.320 0.002 0.000 0.317 84 A C -1.550 176.125 177.584 0.152 0.000 1.220 84 A CA -0.381 51.825 52.037 0.282 0.000 0.835 84 A CB 0.332 19.441 19.000 0.182 0.000 1.180 84 A HN 0.545 nan 8.150 nan 0.000 0.500 85 Y N 3.118 123.654 120.300 0.395 0.000 2.342 85 Y HA 0.395 4.946 4.550 0.002 0.000 0.338 85 Y C -2.238 173.771 175.900 0.182 0.000 0.965 85 Y CA -2.321 55.955 58.100 0.293 0.000 1.159 85 Y CB 1.325 40.026 38.460 0.401 0.000 1.157 85 Y HN 0.514 nan 8.280 nan 0.000 0.486 86 P HA -0.072 nan 4.420 nan 0.000 0.267 86 P C 0.845 178.158 177.300 0.021 0.000 1.200 86 P CA 0.199 63.150 63.100 -0.249 0.000 0.772 86 P CB 1.060 32.632 31.700 -0.213 0.000 0.855 87 V N 2.826 122.736 119.914 -0.007 0.000 2.759 87 V HA -0.207 3.914 4.120 0.002 0.000 0.256 87 V C 2.092 178.221 176.094 0.058 0.000 1.080 87 V CA 2.398 64.744 62.300 0.077 0.000 1.101 87 V CB -1.257 30.559 31.823 -0.012 0.000 0.698 87 V HN 0.669 nan 8.190 nan 0.000 0.477 88 A N -0.590 122.214 122.820 -0.026 0.000 2.121 88 A HA -0.064 4.258 4.320 0.002 0.000 0.218 88 A C 2.073 179.598 177.584 -0.097 0.000 1.154 88 A CA 1.124 53.135 52.037 -0.042 0.000 0.679 88 A CB -0.341 18.632 19.000 -0.045 0.000 0.795 88 A HN 0.540 nan 8.150 nan 0.000 0.458 89 L N -1.491 119.601 121.223 -0.218 0.000 2.141 89 L HA -0.029 4.312 4.340 0.002 0.000 0.209 89 L C 0.286 176.862 176.870 -0.489 0.000 1.094 89 L CA 0.069 54.665 54.840 -0.406 0.000 0.763 89 L CB -0.518 41.164 42.059 -0.627 0.000 0.908 89 L HN 0.302 nan 8.230 nan 0.000 0.437 90 F N 0.448 120.320 119.950 -0.130 0.000 2.518 90 F HA 0.047 4.575 4.527 0.002 0.000 0.359 90 F C 0.869 176.647 175.800 -0.037 0.000 1.118 90 F CA -0.453 57.486 58.000 -0.103 0.000 1.287 90 F CB 0.004 38.849 39.000 -0.258 0.000 1.132 90 F HN -0.119 nan 8.300 nan 0.000 0.587 91 D N 1.881 122.364 120.400 0.140 0.000 2.304 91 D HA 0.376 5.018 4.640 0.002 0.000 0.247 91 D C -0.417 175.933 176.300 0.083 0.000 1.089 91 D CA -0.219 53.825 54.000 0.074 0.000 0.910 91 D CB 0.693 41.523 40.800 0.049 0.000 1.199 91 D HN 0.401 nan 8.370 nan 0.000 0.426 92 R N 1.258 121.780 120.500 0.036 0.000 2.837 92 R HA 0.392 4.734 4.340 0.002 0.000 0.271 92 R C -0.322 175.972 176.300 -0.009 0.000 0.993 92 R CA -0.731 55.371 56.100 0.003 0.000 0.931 92 R CB 0.916 31.217 30.300 0.002 0.000 1.206 92 R HN 0.353 nan 8.270 nan 0.000 0.474 93 N N 1.184 119.868 118.700 -0.027 0.000 2.513 93 N HA 0.084 4.825 4.740 0.002 0.000 0.268 93 N C 0.989 176.490 175.510 -0.015 0.000 1.180 93 N CA -0.121 52.917 53.050 -0.021 0.000 0.948 93 N CB 0.806 39.276 38.487 -0.029 0.000 1.083 93 N HN 0.597 nan 8.380 nan 0.000 0.455 94 I N -1.037 119.527 120.570 -0.010 0.000 2.617 94 I HA -0.084 4.087 4.170 0.002 0.000 0.256 94 I C 1.781 177.893 176.117 -0.008 0.000 1.167 94 I CA 0.857 62.153 61.300 -0.007 0.000 1.469 94 I CB -0.232 37.765 38.000 -0.005 0.000 1.098 94 I HN 0.392 nan 8.210 nan 0.000 0.436 95 T N 1.850 116.399 114.554 -0.009 0.000 2.590 95 T HA -0.132 4.219 4.350 0.002 0.000 0.257 95 T C 1.273 175.966 174.700 -0.011 0.000 1.080 95 T CA 2.240 64.335 62.100 -0.009 0.000 1.180 95 T CB -0.218 68.645 68.868 -0.008 0.000 0.865 95 T HN 0.749 nan 8.240 nan 0.000 0.403 96 D N -1.320 119.069 120.400 -0.017 0.000 2.500 96 D HA 0.275 4.916 4.640 0.002 0.000 0.217 96 D C 1.180 177.464 176.300 -0.026 0.000 1.159 96 D CA 0.718 54.706 54.000 -0.019 0.000 0.828 96 D CB -0.380 40.408 40.800 -0.020 0.000 1.039 96 D HN 0.539 nan 8.370 nan 0.000 0.512 97 G N 0.775 109.558 108.800 -0.028 0.000 2.155 97 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 97 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 97 G C 0.183 175.049 174.900 -0.058 0.000 0.983 97 G CA 0.320 45.400 45.100 -0.033 0.000 0.676 97 G HN 0.390 nan 8.290 nan 0.000 0.528 98 K N 0.420 120.772 120.400 -0.079 0.000 2.168 98 K HA 0.641 4.963 4.320 0.002 0.000 0.258 98 K C 0.933 177.411 176.600 -0.203 0.000 1.010 98 K CA 0.173 56.374 56.287 -0.143 0.000 0.929 98 K CB 1.174 33.603 32.500 -0.117 0.000 0.998 98 K HN 0.493 nan 8.250 nan 0.000 0.479 99 A N 2.341 124.908 122.820 -0.421 0.000 2.310 99 A HA 0.486 4.808 4.320 0.002 0.000 0.260 99 A C 0.221 177.558 177.584 -0.412 0.000 1.112 99 A CA -0.355 51.340 52.037 -0.569 0.000 0.804 99 A CB 0.144 18.274 19.000 -1.450 0.000 1.081 99 A HN 0.823 nan 8.150 nan 0.000 0.499 100 M N -0.762 118.722 119.600 -0.193 0.000 2.446 100 M HA 0.537 5.018 4.480 0.002 0.000 0.294 100 M C -0.468 176.004 176.300 0.287 0.000 1.158 100 M CA -0.625 54.711 55.300 0.060 0.000 0.899 100 M CB 1.512 34.144 32.600 0.055 0.000 1.687 100 M HN 0.371 nan 8.290 nan 0.000 0.455 101 I N 2.832 123.592 120.570 0.316 0.000 2.439 101 I HA 0.004 4.175 4.170 0.002 0.000 0.251 101 I C 2.420 178.670 176.117 0.222 0.000 1.139 101 I CA 2.086 63.547 61.300 0.268 0.000 1.438 101 I CB -0.126 37.934 38.000 0.099 0.000 1.085 101 I HN 0.999 nan 8.210 nan 0.000 0.427 102 A N -0.982 121.930 122.820 0.154 0.000 1.948 102 A HA -0.275 4.047 4.320 0.002 0.000 0.220 102 A C 2.527 180.183 177.584 0.119 0.000 1.177 102 A CA 2.270 54.369 52.037 0.104 0.000 0.636 102 A CB -1.100 17.937 19.000 0.062 0.000 0.815 102 A HN 0.466 nan 8.150 nan 0.000 0.449 103 S N -1.718 114.087 115.700 0.175 0.000 2.357 103 S HA -0.124 4.347 4.470 0.002 0.000 0.221 103 S C 1.782 176.539 174.600 0.263 0.000 1.031 103 S CA 1.362 59.676 58.200 0.191 0.000 0.982 103 S CB -0.526 62.824 63.200 0.249 0.000 0.853 103 S HN 0.612 nan 8.310 nan 0.000 0.458 104 F N 2.216 122.305 119.950 0.231 0.000 2.095 104 F HA -0.092 4.436 4.527 0.002 0.000 0.298 104 F C 1.782 177.594 175.800 0.021 0.000 1.104 104 F CA 1.734 59.830 58.000 0.160 0.000 1.232 104 F CB -0.357 38.648 39.000 0.008 0.000 0.987 104 F HN 0.215 nan 8.300 nan 0.000 0.475 105 L N -0.740 120.522 121.223 0.066 0.000 2.017 105 L HA -0.221 4.121 4.340 0.002 0.000 0.208 105 L C 2.607 179.423 176.870 -0.090 0.000 1.073 105 L CA 1.863 56.676 54.840 -0.045 0.000 0.745 105 L CB -1.379 40.706 42.059 0.044 0.000 0.894 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 T N -0.232 114.295 114.554 -0.046 0.000 2.684 106 T HA -0.152 4.199 4.350 0.002 0.000 0.267 106 T C 1.872 176.503 174.700 -0.115 0.000 1.036 106 T CA 1.227 63.290 62.100 -0.062 0.000 1.148 106 T CB 0.006 68.854 68.868 -0.033 0.000 0.863 106 T HN -0.021 nan 8.240 nan 0.000 0.436 107 L N 1.478 122.610 121.223 -0.152 0.000 1.948 107 L HA -0.015 4.326 4.340 0.002 0.000 0.212 107 L C 3.047 179.771 176.870 -0.244 0.000 1.074 107 L CA 2.623 57.324 54.840 -0.232 0.000 0.753 107 L CB -1.825 40.019 42.059 -0.358 0.000 0.888 107 L HN 0.514 nan 8.230 nan 0.000 0.432 108 T N -3.931 110.389 114.554 -0.390 0.000 3.160 108 T HA -0.009 4.342 4.350 0.002 0.000 0.257 108 T C 0.948 175.652 174.700 0.007 0.000 1.147 108 T CA 0.392 62.330 62.100 -0.270 0.000 1.064 108 T CB -0.191 68.259 68.868 -0.697 0.000 0.949 108 T HN 0.211 nan 8.240 nan 0.000 0.526 109 M N 0.203 119.770 119.600 -0.054 0.000 5.449 109 M HA 0.401 4.883 4.480 0.002 0.000 0.639 109 M C 0.282 176.563 176.300 -0.030 0.000 2.404 109 M CA -0.373 54.941 55.300 0.025 0.000 0.303 109 M CB 0.173 32.834 32.600 0.102 0.000 1.632 109 M HN 0.222 nan 8.290 nan 0.000 0.685 110 G N 0.176 108.919 108.800 -0.095 0.000 2.560 110 G HA2 0.135 4.096 3.960 0.002 0.000 0.212 110 G HA3 0.135 4.096 3.960 0.002 0.000 0.212 110 G C 0.666 175.489 174.900 -0.129 0.000 2.038 110 G CA -0.001 45.044 45.100 -0.092 0.000 0.728 110 G HN 0.430 nan 8.290 nan 0.000 0.784 111 N N 1.743 120.347 118.700 -0.160 0.000 2.258 111 N HA -0.141 4.601 4.740 0.002 0.000 0.187 111 N C 1.845 177.195 175.510 -0.267 0.000 1.012 111 N CA 1.404 54.344 53.050 -0.183 0.000 0.870 111 N CB -0.208 38.173 38.487 -0.175 0.000 0.977 111 N HN 0.615 nan 8.380 nan 0.000 0.434 112 N N -0.028 118.444 118.700 -0.380 0.000 2.571 112 N HA -0.134 4.607 4.740 0.002 0.000 0.189 112 N C 0.247 175.526 175.510 -0.386 0.000 1.154 112 N CA 0.373 53.042 53.050 -0.635 0.000 0.907 112 N CB 0.109 37.933 38.487 -1.105 0.000 0.977 112 N HN 0.017 nan 8.380 nan 0.000 0.449 113 Q N 0.214 119.894 119.800 -0.200 0.000 2.769 113 Q HA 0.355 4.697 4.340 0.002 0.000 0.375 113 Q C -0.328 175.628 176.000 -0.073 0.000 0.996 113 Q CA -0.303 55.453 55.803 -0.077 0.000 1.042 113 Q CB 0.466 29.191 28.738 -0.021 0.000 1.329 113 Q HN 0.481 nan 8.270 nan 0.000 0.427 114 G N 0.588 109.331 108.800 -0.095 0.000 3.584 114 G HA2 -0.060 3.901 3.960 0.002 0.000 0.223 114 G HA3 -0.060 3.901 3.960 0.002 0.000 0.223 114 G C -0.317 174.521 174.900 -0.104 0.000 0.932 114 G CA -0.696 44.358 45.100 -0.077 0.000 1.111 114 G HN 0.309 nan 8.290 nan 0.000 0.689 115 M N 2.200 121.714 119.600 -0.142 0.000 2.084 115 M HA 0.445 4.927 4.480 0.002 0.000 0.351 115 M C 1.075 177.289 176.300 -0.143 0.000 1.240 115 M CA -0.167 55.028 55.300 -0.174 0.000 1.083 115 M CB 1.158 33.588 32.600 -0.284 0.000 1.593 115 M HN 0.211 nan 8.290 nan 0.000 0.463 116 G N 1.703 110.437 108.800 -0.110 0.000 2.365 116 G HA2 0.262 4.224 3.960 0.002 0.000 0.249 116 G HA3 0.262 4.224 3.960 0.002 0.000 0.249 116 G C 0.182 174.969 174.900 -0.188 0.000 1.288 116 G CA 0.106 45.143 45.100 -0.105 0.000 0.887 116 G HN 0.943 nan 8.290 nan 0.000 0.524 117 D N 0.060 120.268 120.400 -0.320 0.000 1.597 117 D HA -0.221 4.420 4.640 0.002 0.000 0.254 117 D C 0.025 176.048 176.300 -0.462 0.000 0.675 117 D CA 0.734 54.379 54.000 -0.592 0.000 1.101 117 D CB -0.913 39.688 40.800 -0.332 0.000 1.466 117 D HN 0.455 nan 8.370 nan 0.000 0.788 118 V N 2.138 121.890 119.914 -0.269 0.000 2.435 118 V HA 0.428 4.550 4.120 0.002 0.000 0.290 118 V C 1.312 177.316 176.094 -0.150 0.000 1.030 118 V CA -0.156 62.033 62.300 -0.185 0.000 0.881 118 V CB 1.695 33.475 31.823 -0.073 0.000 0.983 118 V HN 0.184 nan 8.190 nan 0.000 0.445 119 E N 2.920 123.000 120.200 -0.199 0.000 2.060 119 E HA 0.023 4.375 4.350 0.002 0.000 0.189 119 E C -0.458 176.116 176.600 -0.043 0.000 0.974 119 E CA 1.002 57.296 56.400 -0.177 0.000 0.808 119 E CB 0.417 29.932 29.700 -0.309 0.000 0.768 119 E HN 0.765 nan 8.360 nan 0.000 0.453 120 Y N -2.345 117.979 120.300 0.039 0.000 2.638 120 Y HA 0.720 5.270 4.550 0.001 0.000 0.335 120 Y C -1.323 174.639 175.900 0.103 0.000 1.155 120 Y CA -1.697 56.445 58.100 0.071 0.000 1.046 120 Y CB 0.988 39.494 38.460 0.077 0.000 1.303 120 Y HN -0.120 nan 8.280 nan 0.000 0.460 121 A N 2.093 125.173 122.820 0.433 0.000 2.518 121 A HA 0.653 4.975 4.320 0.002 0.000 0.295 121 A C -1.825 175.990 177.584 0.384 0.000 1.052 121 A CA -0.782 51.486 52.037 0.384 0.000 0.824 121 A CB 1.437 20.673 19.000 0.393 0.000 1.325 121 A HN 0.869 nan 8.150 nan 0.000 0.394 122 K N 2.979 123.616 120.400 0.395 0.000 2.507 122 K HA 0.588 4.910 4.320 0.002 0.000 0.251 122 K C -0.785 176.017 176.600 0.337 0.000 0.943 122 K CA -0.583 55.884 56.287 0.301 0.000 0.794 122 K CB 1.612 34.195 32.500 0.139 0.000 1.188 122 K HN 0.833 nan 8.250 nan 0.000 0.428 123 M N 4.284 124.060 119.600 0.292 0.000 2.188 123 M HA 0.116 4.597 4.480 0.002 0.000 0.354 123 M C -0.377 175.981 176.300 0.095 0.000 1.342 123 M CA 0.431 55.815 55.300 0.140 0.000 1.117 123 M CB 0.424 33.094 32.600 0.116 0.000 1.670 123 M HN 0.870 nan 8.290 nan 0.000 0.466 124 H N 0.979 120.191 119.070 0.237 0.000 2.639 124 H HA 0.288 4.846 4.556 0.003 0.000 0.267 124 H C -0.751 174.833 175.328 0.428 0.000 0.958 124 H CA 0.193 56.442 56.048 0.335 0.000 1.221 124 H CB 0.657 30.666 29.762 0.412 0.000 1.446 124 H HN 0.622 nan 8.280 nan 0.000 0.512 125 D N -1.129 119.599 120.400 0.547 0.000 2.694 125 D HA 0.209 4.850 4.640 0.002 0.000 0.260 125 D C -1.633 175.046 176.300 0.631 0.000 1.250 125 D CA -0.723 53.656 54.000 0.631 0.000 0.763 125 D CB 1.169 42.376 40.800 0.678 0.000 1.311 125 D HN -0.009 nan 8.370 nan 0.000 0.420 126 F N 0.047 120.268 119.950 0.451 0.000 2.645 126 F HA 0.708 5.237 4.527 0.002 0.000 0.310 126 F C -2.043 173.774 175.800 0.028 0.000 1.102 126 F CA -1.141 56.966 58.000 0.179 0.000 0.952 126 F CB 1.399 40.555 39.000 0.259 0.000 1.326 126 F HN 0.275 nan 8.300 nan 0.000 0.456 127 Y N 3.183 123.396 120.300 -0.144 0.000 2.361 127 Y HA 0.677 5.228 4.550 0.002 0.000 0.337 127 Y C -1.543 174.360 175.900 0.004 0.000 0.965 127 Y CA -1.275 56.685 58.100 -0.233 0.000 1.091 127 Y CB 1.984 40.134 38.460 -0.517 0.000 1.182 127 Y HN 0.821 nan 8.280 nan 0.000 0.450 128 V N 5.749 125.154 119.914 -0.849 0.000 2.448 128 V HA 0.765 4.886 4.120 0.002 0.000 0.295 128 V C -2.864 172.689 176.094 -0.902 0.000 1.025 128 V CA -2.451 59.505 62.300 -0.575 0.000 0.859 128 V CB 1.268 32.949 31.823 -0.236 0.000 0.988 128 V HN 0.678 nan 8.190 nan 0.000 0.431 129 P HA 0.281 nan 4.420 nan 0.000 0.275 129 P C 0.620 177.849 177.300 -0.117 0.000 1.266 129 P CA -0.072 62.891 63.100 -0.228 0.000 0.793 129 P CB 1.120 32.839 31.700 0.032 0.000 1.074 130 E N 0.455 120.629 120.200 -0.044 0.000 2.058 130 E HA -0.189 4.162 4.350 0.002 0.000 0.194 130 E C 1.975 178.581 176.600 0.010 0.000 0.997 130 E CA 1.875 58.263 56.400 -0.021 0.000 0.801 130 E CB -0.688 29.018 29.700 0.011 0.000 0.746 130 E HN 0.499 nan 8.360 nan 0.000 0.450 131 A N 0.355 123.202 122.820 0.045 0.000 1.908 131 A HA -0.226 4.095 4.320 0.002 0.000 0.218 131 A C 2.112 179.753 177.584 0.095 0.000 1.181 131 A CA 1.668 53.744 52.037 0.065 0.000 0.627 131 A CB -0.866 18.182 19.000 0.079 0.000 0.818 131 A HN 0.433 nan 8.150 nan 0.000 0.445 132 Y N -0.641 119.640 120.300 -0.032 0.000 2.176 132 Y HA -0.081 4.471 4.550 0.002 0.000 0.291 132 Y C 2.707 178.618 175.900 0.019 0.000 1.122 132 Y CA 1.523 59.598 58.100 -0.042 0.000 1.128 132 Y CB -0.182 38.245 38.460 -0.055 0.000 1.005 132 Y HN 0.238 nan 8.280 nan 0.000 0.509 133 R N 0.680 121.124 120.500 -0.094 0.000 2.083 133 R HA -0.219 4.123 4.340 0.002 0.000 0.237 133 R C 2.179 178.469 176.300 -0.017 0.000 1.137 133 R CA 1.464 57.507 56.100 -0.095 0.000 0.951 133 R CB -0.655 29.536 30.300 -0.181 0.000 0.851 133 R HN 0.455 nan 8.270 nan 0.000 0.434 134 A N 0.548 123.352 122.820 -0.028 0.000 2.125 134 A HA -0.115 4.207 4.320 0.002 0.000 0.219 134 A C 1.843 179.402 177.584 -0.042 0.000 1.156 134 A CA 0.869 52.899 52.037 -0.011 0.000 0.671 134 A CB -0.222 18.777 19.000 -0.002 0.000 0.794 134 A HN 0.260 nan 8.150 nan 0.000 0.459 135 L N -1.778 119.368 121.223 -0.128 0.000 2.270 135 L HA 0.234 4.576 4.340 0.002 0.000 0.210 135 L C 0.543 177.225 176.870 -0.313 0.000 1.104 135 L CA 0.668 55.367 54.840 -0.234 0.000 0.804 135 L CB -0.880 40.999 42.059 -0.300 0.000 0.937 135 L HN 0.335 nan 8.230 nan 0.000 0.450 136 F N -0.165 119.659 119.950 -0.210 0.000 2.444 136 F HA 0.003 4.531 4.527 0.003 0.000 0.331 136 F C 1.893 177.635 175.800 -0.097 0.000 1.167 136 F CA 0.026 57.919 58.000 -0.178 0.000 1.262 136 F CB 0.361 39.223 39.000 -0.229 0.000 1.196 136 F HN -0.059 nan 8.300 nan 0.000 0.583 137 D N 0.904 121.392 120.400 0.147 0.000 2.084 137 D HA 0.076 4.717 4.640 0.002 0.000 0.196 137 D C 1.116 177.445 176.300 0.049 0.000 0.985 137 D CA 1.730 55.769 54.000 0.065 0.000 0.826 137 D CB -0.501 40.330 40.800 0.053 0.000 0.978 137 D HN 0.714 nan 8.370 nan 0.000 0.456 138 G N 0.459 109.289 108.800 0.049 0.000 2.819 138 G HA2 -0.181 3.780 3.960 0.002 0.000 0.682 138 G HA3 -0.181 3.780 3.960 0.002 0.000 0.682 138 G C -2.648 172.232 174.900 -0.034 0.000 1.481 138 G CA -0.728 44.375 45.100 0.005 0.000 0.904 138 G HN 0.043 nan 8.290 nan 0.000 0.563 139 P HA 0.232 nan 4.420 nan 0.000 0.268 139 P C 0.958 178.214 177.300 -0.074 0.000 1.205 139 P CA 0.511 63.546 63.100 -0.108 0.000 0.771 139 P CB 1.063 32.660 31.700 -0.170 0.000 0.858 140 S N 1.457 117.119 115.700 -0.063 0.000 2.483 140 S HA 0.205 4.676 4.470 0.002 0.000 0.221 140 S C 0.758 175.339 174.600 -0.033 0.000 1.030 140 S CA 0.419 58.600 58.200 -0.031 0.000 0.925 140 S CB -0.507 62.688 63.200 -0.007 0.000 0.795 140 S HN 0.437 nan 8.310 nan 0.000 0.511 141 V N -0.032 119.847 119.914 -0.058 0.000 3.181 141 V HA 0.757 4.878 4.120 0.002 0.000 0.308 141 V C -1.320 174.711 176.094 -0.104 0.000 1.214 141 V CA -0.930 61.344 62.300 -0.042 0.000 1.053 141 V CB 1.736 33.571 31.823 0.021 0.000 1.069 141 V HN 0.632 nan 8.190 nan 0.000 0.441 142 N N 0.343 119.012 118.700 -0.052 0.000 3.522 142 N HA 0.342 5.084 4.740 0.002 0.000 0.328 142 N C 0.814 176.355 175.510 0.052 0.000 1.623 142 N CA -0.430 52.587 53.050 -0.055 0.000 0.812 142 N CB 2.055 40.447 38.487 -0.160 0.000 2.008 142 N HN 0.679 nan 8.380 nan 0.000 0.601 143 I N 1.146 121.631 120.570 -0.142 0.000 2.657 143 I HA -0.244 3.927 4.170 0.002 0.000 0.261 143 I C 1.495 177.037 176.117 -0.959 0.000 1.212 143 I CA 1.238 62.170 61.300 -0.613 0.000 1.453 143 I CB -0.150 37.332 38.000 -0.863 0.000 1.092 143 I HN 0.474 nan 8.210 nan 0.000 0.452 144 S N 1.024 116.321 115.700 -0.672 0.000 2.399 144 S HA -0.141 4.331 4.470 0.002 0.000 0.231 144 S C 2.180 176.735 174.600 -0.075 0.000 1.022 144 S CA 1.078 59.111 58.200 -0.278 0.000 0.983 144 S CB -0.385 62.814 63.200 -0.002 0.000 0.803 144 S HN 0.652 nan 8.310 nan 0.000 0.480 145 A N 1.449 124.214 122.820 -0.093 0.000 1.933 145 A HA 0.024 4.346 4.320 0.002 0.000 0.218 145 A C 2.057 179.613 177.584 -0.046 0.000 1.175 145 A CA 1.169 53.198 52.037 -0.013 0.000 0.628 145 A CB -0.577 18.452 19.000 0.048 0.000 0.814 145 A HN 0.391 nan 8.150 nan 0.000 0.444 146 L N -1.868 119.260 121.223 -0.158 0.000 2.023 146 L HA -0.120 4.221 4.340 0.002 0.000 0.205 146 L C 2.514 179.357 176.870 -0.045 0.000 1.073 146 L CA 1.233 55.962 54.840 -0.185 0.000 0.745 146 L CB -1.003 40.839 42.059 -0.363 0.000 0.900 146 L HN 0.535 nan 8.230 nan 0.000 0.435 147 W N 0.854 122.100 121.300 -0.091 0.000 2.302 147 W HA -0.258 4.403 4.660 0.002 0.000 0.320 147 W C 2.708 179.197 176.519 -0.049 0.000 1.241 147 W CA 1.511 58.813 57.345 -0.071 0.000 1.264 147 W CB -1.165 28.265 29.460 -0.050 0.000 1.154 147 W HN 0.234 nan 8.180 nan 0.000 0.483 148 K N 0.202 120.715 120.400 0.188 0.000 2.160 148 K HA -0.170 4.151 4.320 0.002 0.000 0.206 148 K C 1.800 178.425 176.600 0.041 0.000 1.047 148 K CA 1.635 57.984 56.287 0.103 0.000 0.930 148 K CB -0.164 32.384 32.500 0.081 0.000 0.720 148 K HN -0.055 nan 8.250 nan 0.000 0.450 149 V N 1.136 121.043 119.914 -0.011 0.000 2.407 149 V HA -0.168 3.953 4.120 0.002 0.000 0.245 149 V C 2.007 178.032 176.094 -0.114 0.000 1.041 149 V CA 1.308 63.535 62.300 -0.121 0.000 1.040 149 V CB -0.230 31.433 31.823 -0.267 0.000 0.671 149 V HN 0.318 nan 8.190 nan 0.000 0.455 150 L N 0.635 121.828 121.223 -0.050 0.000 2.549 150 L HA 0.137 4.479 4.340 0.002 0.000 0.229 150 L C 1.715 178.598 176.870 0.022 0.000 1.158 150 L CA 0.957 55.789 54.840 -0.012 0.000 0.842 150 L CB -0.805 41.273 42.059 0.031 0.000 0.952 150 L HN 0.591 nan 8.230 nan 0.000 0.452 151 G N 0.420 109.238 108.800 0.031 0.000 2.147 151 G HA2 -0.248 3.714 3.960 0.002 0.000 0.244 151 G HA3 -0.248 3.714 3.960 0.002 0.000 0.244 151 G C 0.288 175.215 174.900 0.046 0.000 1.005 151 G CA -0.185 44.937 45.100 0.037 0.000 0.713 151 G HN 0.342 nan 8.290 nan 0.000 0.515 152 R N 0.050 120.586 120.500 0.060 0.000 2.596 152 R HA 0.524 4.865 4.340 0.002 0.000 0.267 152 R C -2.414 173.888 176.300 0.003 0.000 1.026 152 R CA -1.773 54.335 56.100 0.014 0.000 1.087 152 R CB 0.659 30.932 30.300 -0.044 0.000 1.132 152 R HN 0.100 nan 8.270 nan 0.000 0.531 153 P HA 0.038 nan 4.420 nan 0.000 0.271 153 P C 0.055 177.324 177.300 -0.051 0.000 1.216 153 P CA -0.068 62.991 63.100 -0.069 0.000 0.776 153 P CB 0.599 32.230 31.700 -0.115 0.000 0.881 154 E N 0.563 120.822 120.200 0.098 0.000 2.268 154 E HA -0.016 4.335 4.350 0.002 0.000 0.195 154 E C 0.260 177.041 176.600 0.302 0.000 0.995 154 E CA 0.947 57.510 56.400 0.271 0.000 0.836 154 E CB -0.009 29.795 29.700 0.173 0.000 0.763 154 E HN 0.230 nan 8.360 nan 0.000 0.491 155 V N 2.539 122.490 119.914 0.061 0.000 2.378 155 V HA 0.093 4.215 4.120 0.002 0.000 0.288 155 V C -0.371 175.596 176.094 -0.212 0.000 1.016 155 V CA -0.566 61.751 62.300 0.028 0.000 0.840 155 V CB 1.543 33.392 31.823 0.043 0.000 0.994 155 V HN 0.053 nan 8.190 nan 0.000 0.431 156 D N 3.793 124.005 120.400 -0.314 0.000 2.800 156 D HA -0.154 4.487 4.640 0.002 0.000 0.232 156 D C 1.580 177.424 176.300 -0.760 0.000 1.137 156 D CA 1.158 54.928 54.000 -0.383 0.000 0.718 156 D CB -0.847 39.876 40.800 -0.128 0.000 1.084 156 D HN 0.871 nan 8.370 nan 0.000 0.432 157 G N -0.016 107.649 108.800 -1.892 0.000 2.501 157 G HA2 0.202 4.164 3.960 0.002 0.000 0.220 157 G HA3 0.202 4.164 3.960 0.002 0.000 0.220 157 G C 1.132 175.402 174.900 -1.049 0.000 1.114 157 G CA 1.232 45.151 45.100 -1.967 0.000 0.757 157 G HN 1.058 nan 8.290 nan 0.000 0.559 158 G N -1.012 107.414 108.800 -0.624 0.000 2.725 158 G HA2 -0.007 3.954 3.960 0.002 0.000 0.220 158 G HA3 -0.007 3.954 3.960 0.002 0.000 0.220 158 G C -0.244 174.280 174.900 -0.626 0.000 1.357 158 G CA -0.333 44.446 45.100 -0.536 0.000 0.866 158 G HN 0.955 nan 8.290 nan 0.000 0.548 159 L N -0.310 120.149 121.223 -1.273 0.000 2.540 159 L HA 0.484 4.825 4.340 0.002 0.000 0.276 159 L C 0.639 177.183 176.870 -0.544 0.000 1.212 159 L CA 0.224 54.572 54.840 -0.819 0.000 0.893 159 L CB 0.826 42.375 42.059 -0.849 0.000 1.138 159 L HN 0.724 nan 8.230 nan 0.000 0.491 160 V N 6.405 126.156 119.914 -0.271 0.000 2.384 160 V HA 0.321 4.443 4.120 0.002 0.000 0.287 160 V C -0.204 175.840 176.094 -0.083 0.000 1.020 160 V CA -0.728 61.463 62.300 -0.182 0.000 0.850 160 V CB 1.621 33.296 31.823 -0.246 0.000 0.987 160 V HN 0.497 nan 8.190 nan 0.000 0.436 161 V N 5.139 125.082 119.914 0.047 0.000 2.364 161 V HA 0.764 4.886 4.120 0.002 0.000 0.272 161 V C 0.767 177.073 176.094 0.353 0.000 1.036 161 V CA 0.246 62.664 62.300 0.197 0.000 0.880 161 V CB 1.073 33.032 31.823 0.227 0.000 0.991 161 V HN 0.983 nan 8.190 nan 0.000 0.460 162 G N 2.930 111.945 108.800 0.358 0.000 2.818 162 G HA2 0.771 4.732 3.960 0.002 0.000 0.286 162 G HA3 0.771 4.732 3.960 0.002 0.000 0.286 162 G C -0.853 174.186 174.900 0.233 0.000 1.364 162 G CA -0.390 44.936 45.100 0.378 0.000 0.938 162 G HN 0.654 nan 8.290 nan 0.000 0.490 163 T N -1.552 112.936 114.554 -0.111 0.000 2.711 163 T HA 0.586 4.938 4.350 0.002 0.000 0.302 163 T C -1.656 172.892 174.700 -0.253 0.000 1.373 163 T CA -0.465 61.498 62.100 -0.229 0.000 1.000 163 T CB 1.283 69.711 68.868 -0.733 0.000 1.483 163 T HN 0.433 nan 8.240 nan 0.000 0.499 164 I N 2.266 122.703 120.570 -0.221 0.000 2.406 164 I HA 0.459 4.631 4.170 0.002 0.000 0.290 164 I C -0.601 175.380 176.117 -0.226 0.000 0.999 164 I CA -0.867 60.314 61.300 -0.199 0.000 1.124 164 I CB 1.591 39.512 38.000 -0.131 0.000 1.289 164 I HN 0.419 nan 8.210 nan 0.000 0.441 165 I N 6.844 127.269 120.570 -0.241 0.000 2.496 165 I HA 0.259 4.431 4.170 0.002 0.000 0.285 165 I C 0.244 176.305 176.117 -0.093 0.000 1.080 165 I CA -0.180 60.970 61.300 -0.251 0.000 1.404 165 I CB 0.227 37.944 38.000 -0.472 0.000 1.403 165 I HN 0.365 nan 8.210 nan 0.000 0.539 166 K N 6.921 127.272 120.400 -0.081 0.000 2.328 166 K HA 0.613 4.935 4.320 0.002 0.000 0.246 166 K C -2.335 174.260 176.600 -0.008 0.000 0.955 166 K CA -2.087 54.187 56.287 -0.021 0.000 0.817 166 K CB 0.921 33.408 32.500 -0.021 0.000 1.208 166 K HN 0.251 nan 8.250 nan 0.000 0.432 167 P HA 0.091 nan 4.420 nan 0.000 0.269 167 P C 0.306 177.643 177.300 0.061 0.000 1.215 167 P CA -0.178 62.941 63.100 0.031 0.000 0.780 167 P CB 0.726 32.441 31.700 0.025 0.000 0.898 168 K N 0.813 121.242 120.400 0.049 0.000 2.211 168 K HA -0.077 4.244 4.320 0.002 0.000 0.204 168 K C 0.052 176.712 176.600 0.100 0.000 1.047 168 K CA 1.277 57.599 56.287 0.059 0.000 0.935 168 K CB -0.065 32.456 32.500 0.035 0.000 0.728 168 K HN 0.270 nan 8.250 nan 0.000 0.452 169 L N -1.874 119.415 121.223 0.110 0.000 2.545 169 L HA 0.438 4.780 4.340 0.002 0.000 0.258 169 L C 0.171 177.103 176.870 0.104 0.000 0.942 169 L CA 0.524 55.469 54.840 0.176 0.000 0.855 169 L CB 2.007 44.175 42.059 0.182 0.000 1.374 169 L HN 0.224 nan 8.230 nan 0.000 0.411 170 G N 2.153 111.008 108.800 0.092 0.000 3.288 170 G HA2 -0.088 3.873 3.960 0.002 0.000 0.195 170 G HA3 -0.088 3.873 3.960 0.002 0.000 0.195 170 G C -0.623 174.235 174.900 -0.070 0.000 1.093 170 G CA -0.482 44.519 45.100 -0.165 0.000 0.852 170 G HN 0.395 nan 8.290 nan 0.000 0.453 171 L N 2.953 124.238 121.223 0.103 0.000 2.499 171 L HA 0.520 4.861 4.340 0.002 0.000 0.273 171 L C 1.273 178.268 176.870 0.209 0.000 1.195 171 L CA 0.264 55.196 54.840 0.154 0.000 0.882 171 L CB 0.420 42.623 42.059 0.240 0.000 1.133 171 L HN 0.357 nan 8.230 nan 0.000 0.483 172 R N 4.568 125.164 120.500 0.159 0.000 2.652 172 R HA 0.199 4.541 4.340 0.002 0.000 0.272 172 R C -1.376 175.017 176.300 0.155 0.000 1.162 172 R CA -1.003 55.198 56.100 0.168 0.000 1.199 172 R CB -0.488 29.879 30.300 0.113 0.000 1.166 172 R HN 0.413 nan 8.270 nan 0.000 0.597 173 P HA -0.240 nan 4.420 nan 0.000 0.214 173 P C 0.763 178.136 177.300 0.121 0.000 1.163 173 P CA 1.330 64.485 63.100 0.092 0.000 0.883 173 P CB 0.155 31.880 31.700 0.041 0.000 0.788 174 K N -0.693 119.759 120.400 0.086 0.000 1.978 174 K HA -0.128 4.194 4.320 0.002 0.000 0.214 174 K C -0.545 176.106 176.600 0.084 0.000 1.049 174 K CA 2.328 58.655 56.287 0.065 0.000 0.939 174 K CB -1.856 30.667 32.500 0.039 0.000 0.721 174 K HN 0.038 nan 8.250 nan 0.000 0.441 175 P HA -0.186 nan 4.420 nan 0.000 0.216 175 P C 1.226 178.595 177.300 0.115 0.000 1.154 175 P CA 1.346 64.497 63.100 0.085 0.000 0.865 175 P CB -0.112 31.640 31.700 0.087 0.000 0.789 176 F N 0.137 120.098 119.950 0.019 0.000 2.113 176 F HA -0.118 4.411 4.527 0.002 0.000 0.297 176 F C 2.190 177.985 175.800 -0.008 0.000 1.103 176 F CA 1.460 59.468 58.000 0.013 0.000 1.248 176 F CB -0.830 38.191 39.000 0.035 0.000 0.999 176 F HN -0.161 nan 8.300 nan 0.000 0.475 177 A N -0.076 122.873 122.820 0.214 0.000 1.883 177 A HA -0.259 4.062 4.320 0.002 0.000 0.217 177 A C 2.034 179.636 177.584 0.029 0.000 1.186 177 A CA 2.085 54.188 52.037 0.110 0.000 0.624 177 A CB -0.977 18.081 19.000 0.097 0.000 0.822 177 A HN 0.457 nan 8.150 nan 0.000 0.444 178 E N -0.304 119.913 120.200 0.029 0.000 2.051 178 E HA -0.050 4.302 4.350 0.002 0.000 0.192 178 E C 2.202 178.814 176.600 0.021 0.000 0.991 178 E CA 1.468 57.892 56.400 0.041 0.000 0.799 178 E CB -0.424 29.293 29.700 0.028 0.000 0.748 178 E HN 0.540 nan 8.360 nan 0.000 0.449 179 A N -0.403 122.369 122.820 -0.081 0.000 1.969 179 A HA -0.185 4.136 4.320 0.002 0.000 0.218 179 A C 2.409 179.847 177.584 -0.244 0.000 1.169 179 A CA 1.369 53.316 52.037 -0.150 0.000 0.635 179 A CB -0.790 18.077 19.000 -0.222 0.000 0.810 179 A HN 0.436 nan 8.150 nan 0.000 0.445 180 C N -1.657 117.435 119.300 -0.348 0.000 2.466 180 C HA -0.066 4.395 4.460 0.002 0.000 0.278 180 C C 2.647 177.415 174.990 -0.369 0.000 1.288 180 C CA 1.026 59.688 59.018 -0.593 0.000 1.722 180 C CB -1.293 26.028 27.740 -0.698 0.000 2.017 180 C HN 0.788 nan 8.230 nan 0.000 0.488 181 H N 1.343 120.367 119.070 -0.077 0.000 2.321 181 H HA -0.133 4.424 4.556 0.002 0.000 0.300 181 H C 2.263 177.647 175.328 0.095 0.000 1.087 181 H CA 2.130 58.265 56.048 0.146 0.000 1.319 181 H CB -0.284 29.547 29.762 0.115 0.000 1.379 181 H HN 0.392 nan 8.280 nan 0.000 0.501 182 A N 0.650 123.408 122.820 -0.103 0.000 1.902 182 A HA -0.177 4.144 4.320 0.002 0.000 0.217 182 A C 2.437 179.933 177.584 -0.146 0.000 1.181 182 A CA 1.386 53.344 52.037 -0.132 0.000 0.623 182 A CB -1.286 17.704 19.000 -0.017 0.000 0.818 182 A HN 0.539 nan 8.150 nan 0.000 0.443 183 F N -0.974 118.814 119.950 -0.270 0.000 2.186 183 F HA -0.135 4.394 4.527 0.002 0.000 0.299 183 F C 1.956 177.639 175.800 -0.195 0.000 1.090 183 F CA 1.267 59.081 58.000 -0.311 0.000 1.307 183 F CB -0.152 38.591 39.000 -0.428 0.000 1.019 183 F HN 0.363 nan 8.300 nan 0.000 0.489 184 W N 0.938 122.201 121.300 -0.063 0.000 2.468 184 W HA -0.113 4.548 4.660 0.002 0.000 0.262 184 W C 1.986 178.361 176.519 -0.240 0.000 1.241 184 W CA 0.780 58.059 57.345 -0.109 0.000 1.232 184 W CB -1.187 28.269 29.460 -0.007 0.000 1.124 184 W HN 0.160 nan 8.180 nan 0.000 0.597 185 L N -0.842 120.300 121.223 -0.135 0.000 2.191 185 L HA -0.065 4.276 4.340 0.002 0.000 0.212 185 L C 2.414 179.183 176.870 -0.169 0.000 1.103 185 L CA 1.603 56.351 54.840 -0.153 0.000 0.769 185 L CB -1.060 40.886 42.059 -0.188 0.000 0.908 185 L HN -0.016 nan 8.230 nan 0.000 0.438 186 G N -1.291 107.330 108.800 -0.299 0.000 2.728 186 G HA2 0.268 4.229 3.960 0.002 0.000 0.203 186 G HA3 0.268 4.229 3.960 0.002 0.000 0.203 186 G C 0.589 175.279 174.900 -0.350 0.000 1.073 186 G CA 0.490 45.405 45.100 -0.309 0.000 0.778 186 G HN 0.352 nan 8.290 nan 0.000 0.553 187 G N -0.229 108.218 108.800 -0.589 0.000 2.491 187 G HA2 0.466 4.428 3.960 0.002 0.000 0.327 187 G HA3 0.466 4.428 3.960 0.002 0.000 0.327 187 G C -0.142 174.861 174.900 0.173 0.000 1.189 187 G CA -0.232 44.653 45.100 -0.358 0.000 0.956 187 G HN -0.043 nan 8.290 nan 0.000 0.491 188 D N -0.917 119.686 120.400 0.339 0.000 2.369 188 D HA 0.052 4.693 4.640 0.002 0.000 0.231 188 D C -0.104 176.540 176.300 0.573 0.000 0.967 188 D CA 0.641 54.856 54.000 0.360 0.000 0.905 188 D CB 0.470 41.395 40.800 0.208 0.000 1.044 188 D HN 0.204 nan 8.370 nan 0.000 0.487 189 F N 1.066 121.241 119.950 0.375 0.000 2.495 189 F HA 0.516 5.045 4.527 0.002 0.000 0.327 189 F C -1.061 174.876 175.800 0.229 0.000 1.103 189 F CA -0.841 57.346 58.000 0.311 0.000 0.949 189 F CB 1.439 40.492 39.000 0.089 0.000 1.142 189 F HN -0.309 nan 8.300 nan 0.000 0.457 190 I N 5.493 125.947 120.570 -0.193 0.000 2.545 190 I HA 0.344 4.515 4.170 0.002 0.000 0.292 190 I C -0.821 174.864 176.117 -0.719 0.000 1.040 190 I CA -0.929 60.147 61.300 -0.373 0.000 1.068 190 I CB 2.130 39.922 38.000 -0.346 0.000 1.251 190 I HN 0.513 nan 8.210 nan 0.000 0.424 191 K N 4.147 124.212 120.400 -0.557 0.000 2.159 191 K HA 0.406 4.728 4.320 0.002 0.000 0.266 191 K C -0.538 175.826 176.600 -0.392 0.000 0.975 191 K CA -0.652 55.333 56.287 -0.504 0.000 0.865 191 K CB 1.276 33.647 32.500 -0.215 0.000 1.087 191 K HN 0.503 nan 8.250 nan 0.000 0.446 192 N N 1.521 119.978 118.700 -0.405 0.000 2.525 192 N HA -0.042 4.700 4.740 0.002 0.000 0.271 192 N C -0.571 174.857 175.510 -0.138 0.000 1.194 192 N CA -0.068 52.916 53.050 -0.110 0.000 0.964 192 N CB 0.659 39.080 38.487 -0.109 0.000 1.126 192 N HN 0.471 nan 8.380 nan 0.000 0.452 193 D N 0.740 121.110 120.400 -0.051 0.000 2.371 193 D HA 0.007 4.648 4.640 0.002 0.000 0.242 193 D C 0.781 177.014 176.300 -0.111 0.000 1.218 193 D CA 0.086 54.024 54.000 -0.103 0.000 0.945 193 D CB 0.707 41.482 40.800 -0.042 0.000 1.137 193 D HN 0.466 nan 8.370 nan 0.000 0.464 194 E N 0.090 120.213 120.200 -0.127 0.000 2.086 194 E HA -0.190 4.162 4.350 0.002 0.000 0.205 194 E C -1.013 175.582 176.600 -0.008 0.000 1.027 194 E CA 1.896 58.264 56.400 -0.054 0.000 0.830 194 E CB -0.479 29.245 29.700 0.040 0.000 0.751 194 E HN 0.482 nan 8.360 nan 0.000 0.456 195 P HA -0.005 nan 4.420 nan 0.000 0.251 195 P C -0.681 176.609 177.300 -0.017 0.000 1.223 195 P CA 0.351 63.454 63.100 0.005 0.000 0.796 195 P CB 0.251 31.966 31.700 0.025 0.000 1.068 196 Q N 0.366 120.152 119.800 -0.025 0.000 2.289 196 Q HA 0.446 4.787 4.340 0.002 0.000 0.273 196 Q C 0.961 176.911 176.000 -0.084 0.000 1.029 196 Q CA 0.378 56.144 55.803 -0.062 0.000 0.896 196 Q CB 0.576 29.277 28.738 -0.062 0.000 1.182 196 Q HN 0.155 nan 8.270 nan 0.000 0.385 197 G N 1.932 110.661 108.800 -0.117 0.000 3.554 197 G HA2 -0.003 3.959 3.960 0.002 0.000 0.168 197 G HA3 -0.003 3.959 3.960 0.002 0.000 0.168 197 G C -0.649 174.164 174.900 -0.144 0.000 1.271 197 G CA -0.335 44.703 45.100 -0.104 0.000 1.339 197 G HN 0.503 nan 8.290 nan 0.000 0.731 198 N N 1.128 119.738 118.700 -0.149 0.000 2.806 198 N HA 0.382 5.124 4.740 0.002 0.000 0.315 198 N C -0.560 174.808 175.510 -0.237 0.000 1.738 198 N CA -0.259 52.686 53.050 -0.175 0.000 0.993 198 N CB 0.544 38.952 38.487 -0.132 0.000 1.324 198 N HN 0.211 nan 8.380 nan 0.000 0.493 199 Q N 0.848 120.431 119.800 -0.362 0.000 2.332 199 Q HA 0.226 4.567 4.340 0.002 0.000 0.263 199 Q C -1.290 174.353 176.000 -0.595 0.000 0.979 199 Q CA -1.499 53.958 55.803 -0.576 0.000 0.885 199 Q CB 0.796 28.936 28.738 -0.997 0.000 1.218 199 Q HN 0.288 nan 8.270 nan 0.000 0.405 200 P HA -0.257 nan 4.420 nan 0.000 0.218 200 P C 0.709 177.915 177.300 -0.156 0.000 1.154 200 P CA 1.742 64.712 63.100 -0.216 0.000 0.872 200 P CB -0.148 31.501 31.700 -0.086 0.000 0.790 201 F N -1.508 118.427 119.950 -0.025 0.000 2.661 201 F HA 0.482 5.010 4.527 0.002 0.000 0.298 201 F C 1.088 176.871 175.800 -0.028 0.000 1.137 201 F CA 0.195 58.183 58.000 -0.020 0.000 1.454 201 F CB -0.532 38.461 39.000 -0.012 0.000 1.103 201 F HN -0.136 nan 8.300 nan 0.000 0.577 202 A N 1.228 123.890 122.820 -0.262 0.000 3.453 202 A HA 0.444 4.766 4.320 0.002 0.000 0.262 202 A C -2.799 174.657 177.584 -0.212 0.000 1.026 202 A CA -1.293 50.666 52.037 -0.131 0.000 0.938 202 A CB -0.498 18.474 19.000 -0.045 0.000 1.246 202 A HN -0.032 nan 8.150 nan 0.000 0.546 203 P HA 0.007 nan 4.420 nan 0.000 0.265 203 P C 1.270 178.488 177.300 -0.136 0.000 1.193 203 P CA -0.033 62.973 63.100 -0.157 0.000 0.765 203 P CB 0.878 32.505 31.700 -0.121 0.000 0.823 204 L N 3.755 124.893 121.223 -0.141 0.000 2.013 204 L HA -0.245 4.097 4.340 0.002 0.000 0.212 204 L C 2.608 179.442 176.870 -0.061 0.000 1.073 204 L CA 1.724 56.505 54.840 -0.099 0.000 0.753 204 L CB -0.183 41.817 42.059 -0.098 0.000 0.890 204 L HN 0.320 nan 8.230 nan 0.000 0.432 205 R N -0.376 120.019 120.500 -0.175 0.000 2.081 205 R HA -0.175 4.166 4.340 0.002 0.000 0.235 205 R C 1.872 178.205 176.300 0.055 0.000 1.131 205 R CA 1.875 57.855 56.100 -0.200 0.000 0.960 205 R CB -0.413 29.644 30.300 -0.405 0.000 0.856 205 R HN 0.478 nan 8.270 nan 0.000 0.436 206 D N -0.565 119.831 120.400 -0.007 0.000 2.077 206 D HA -0.103 4.538 4.640 0.002 0.000 0.196 206 D C 1.903 178.210 176.300 0.011 0.000 0.986 206 D CA 1.673 55.677 54.000 0.006 0.000 0.829 206 D CB -0.593 40.197 40.800 -0.017 0.000 0.983 206 D HN 0.096 nan 8.370 nan 0.000 0.453 207 T N 1.490 116.034 114.554 -0.017 0.000 2.635 207 T HA -0.155 4.196 4.350 0.002 0.000 0.267 207 T C 1.972 176.672 174.700 -0.001 0.000 1.040 207 T CA 0.834 62.911 62.100 -0.038 0.000 1.156 207 T CB -0.258 68.503 68.868 -0.179 0.000 0.863 207 T HN 0.079 nan 8.240 nan 0.000 0.430 208 I N 1.521 122.118 120.570 0.045 0.000 2.286 208 I HA -0.136 4.035 4.170 0.002 0.000 0.248 208 I C 2.919 178.971 176.117 -0.108 0.000 1.115 208 I CA 1.181 62.513 61.300 0.052 0.000 1.392 208 I CB -1.535 36.619 38.000 0.256 0.000 1.065 208 I HN 0.217 nan 8.210 nan 0.000 0.418 209 A N 1.118 123.913 122.820 -0.041 0.000 1.877 209 A HA -0.151 4.171 4.320 0.002 0.000 0.216 209 A C 2.394 179.889 177.584 -0.148 0.000 1.186 209 A CA 1.205 53.168 52.037 -0.124 0.000 0.620 209 A CB -0.797 18.184 19.000 -0.032 0.000 0.822 209 A HN 0.364 nan 8.150 nan 0.000 0.443 210 L N -0.397 120.784 121.223 -0.071 0.000 2.017 210 L HA -0.174 4.168 4.340 0.002 0.000 0.208 210 L C 2.562 179.399 176.870 -0.055 0.000 1.073 210 L CA 1.247 56.061 54.840 -0.043 0.000 0.745 210 L CB -0.713 41.353 42.059 0.012 0.000 0.894 210 L HN 0.255 nan 8.230 nan 0.000 0.432 211 V N 0.293 120.169 119.914 -0.064 0.000 2.332 211 V HA -0.336 3.785 4.120 0.002 0.000 0.248 211 V C 2.823 178.809 176.094 -0.179 0.000 1.055 211 V CA 1.856 64.114 62.300 -0.072 0.000 1.038 211 V CB -1.062 30.654 31.823 -0.179 0.000 0.651 211 V HN 0.504 nan 8.190 nan 0.000 0.450 212 A N 0.461 122.965 122.820 -0.527 0.000 1.892 212 A HA -0.355 3.967 4.320 0.002 0.000 0.218 212 A C 2.071 179.443 177.584 -0.354 0.000 1.188 212 A CA 2.494 54.041 52.037 -0.816 0.000 0.631 212 A CB -0.788 17.586 19.000 -1.043 0.000 0.822 212 A HN 0.664 nan 8.150 nan 0.000 0.447 213 D N -0.648 119.621 120.400 -0.218 0.000 2.183 213 D HA 0.075 4.717 4.640 0.002 0.000 0.203 213 D C 1.866 178.149 176.300 -0.029 0.000 0.969 213 D CA 1.393 55.324 54.000 -0.115 0.000 0.842 213 D CB -0.186 40.555 40.800 -0.099 0.000 0.957 213 D HN 0.331 nan 8.370 nan 0.000 0.484 214 A N 0.170 123.020 122.820 0.050 0.000 1.969 214 A HA -0.055 4.267 4.320 0.002 0.000 0.218 214 A C 2.285 180.061 177.584 0.320 0.000 1.169 214 A CA 1.333 53.501 52.037 0.219 0.000 0.635 214 A CB -0.738 18.448 19.000 0.310 0.000 0.810 214 A HN 0.441 nan 8.150 nan 0.000 0.445 215 M N -0.686 119.004 119.600 0.150 0.000 2.156 215 M HA -0.118 4.363 4.480 0.002 0.000 0.264 215 M C 2.167 178.397 176.300 -0.117 0.000 1.067 215 M CA 1.507 56.702 55.300 -0.175 0.000 1.131 215 M CB -0.101 32.340 32.600 -0.265 0.000 1.368 215 M HN 0.367 nan 8.290 nan 0.000 0.416 216 R N -0.424 120.032 120.500 -0.073 0.000 2.090 216 R HA -0.039 4.303 4.340 0.002 0.000 0.228 216 R C 2.285 178.582 176.300 -0.004 0.000 1.110 216 R CA 1.275 57.340 56.100 -0.059 0.000 0.973 216 R CB -0.306 29.951 30.300 -0.071 0.000 0.869 216 R HN 0.444 nan 8.270 nan 0.000 0.440 217 R N 0.587 121.112 120.500 0.041 0.000 2.073 217 R HA -0.062 4.279 4.340 0.002 0.000 0.234 217 R C 2.412 178.820 176.300 0.179 0.000 1.134 217 R CA 1.473 57.628 56.100 0.092 0.000 0.952 217 R CB -0.432 29.898 30.300 0.050 0.000 0.850 217 R HN 0.196 nan 8.270 nan 0.000 0.433 218 A N 1.337 124.309 122.820 0.252 0.000 1.883 218 A HA -0.236 4.086 4.320 0.002 0.000 0.217 218 A C 2.093 179.703 177.584 0.042 0.000 1.186 218 A CA 1.395 53.532 52.037 0.166 0.000 0.624 218 A CB -0.468 18.665 19.000 0.221 0.000 0.822 218 A HN 0.364 nan 8.150 nan 0.000 0.444 219 Q N -0.628 119.165 119.800 -0.012 0.000 2.084 219 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 219 Q C 1.519 177.522 176.000 0.005 0.000 0.978 219 Q CA 1.414 57.202 55.803 -0.025 0.000 0.844 219 Q CB -0.260 28.455 28.738 -0.038 0.000 0.898 219 Q HN 0.580 nan 8.270 nan 0.000 0.426 220 D N 0.913 121.323 120.400 0.016 0.000 2.117 220 D HA -0.132 4.509 4.640 0.002 0.000 0.198 220 D C 1.401 177.718 176.300 0.029 0.000 0.982 220 D CA 1.141 55.154 54.000 0.020 0.000 0.828 220 D CB -0.008 40.804 40.800 0.020 0.000 0.967 220 D HN 0.321 nan 8.370 nan 0.000 0.464 221 E N -0.687 119.541 120.200 0.046 0.000 2.358 221 E HA -0.046 4.305 4.350 0.002 0.000 0.195 221 E C 1.678 178.295 176.600 0.029 0.000 1.010 221 E CA 1.143 57.572 56.400 0.048 0.000 0.856 221 E CB 0.194 29.948 29.700 0.089 0.000 0.795 221 E HN 0.340 nan 8.360 nan 0.000 0.504 222 T N -4.633 109.933 114.554 0.020 0.000 2.955 222 T HA 0.275 4.627 4.350 0.002 0.000 0.251 222 T C 1.648 176.356 174.700 0.012 0.000 1.002 222 T CA 0.341 62.447 62.100 0.010 0.000 0.970 222 T CB 0.731 69.600 68.868 0.000 0.000 1.091 222 T HN 0.177 nan 8.240 nan 0.000 0.495 223 G N 1.470 110.277 108.800 0.013 0.000 2.168 223 G HA2 -0.226 3.736 3.960 0.002 0.000 0.263 223 G HA3 -0.226 3.736 3.960 0.002 0.000 0.263 223 G C -0.289 174.619 174.900 0.014 0.000 0.977 223 G CA 0.413 45.521 45.100 0.014 0.000 0.659 223 G HN 0.712 nan 8.290 nan 0.000 0.533 224 E N -0.098 120.106 120.200 0.007 0.000 2.212 224 E HA 0.677 5.029 4.350 0.002 0.000 0.268 224 E C 0.336 176.924 176.600 -0.020 0.000 0.902 224 E CA -0.403 55.997 56.400 0.001 0.000 0.779 224 E CB 1.770 31.473 29.700 0.005 0.000 1.172 224 E HN 0.607 nan 8.360 nan 0.000 0.409 225 A N 3.061 125.862 122.820 -0.030 0.000 2.440 225 A HA 0.287 4.608 4.320 0.002 0.000 0.251 225 A C -0.304 177.209 177.584 -0.117 0.000 1.089 225 A CA -0.216 51.779 52.037 -0.070 0.000 0.779 225 A CB 0.265 19.174 19.000 -0.152 0.000 1.022 225 A HN 0.309 nan 8.150 nan 0.000 0.492 226 K N 1.331 121.632 120.400 -0.165 0.000 2.281 226 K HA 0.741 5.063 4.320 0.002 0.000 0.242 226 K C -0.989 175.510 176.600 -0.168 0.000 0.971 226 K CA -0.415 55.663 56.287 -0.348 0.000 0.834 226 K CB 1.702 33.561 32.500 -1.067 0.000 1.181 226 K HN 0.629 nan 8.250 nan 0.000 0.435 227 L N 1.376 122.596 121.223 -0.006 0.000 2.381 227 L HA 0.581 4.922 4.340 0.002 0.000 0.268 227 L C -0.892 176.190 176.870 0.353 0.000 0.997 227 L CA -1.082 53.859 54.840 0.167 0.000 0.818 227 L CB 1.491 43.695 42.059 0.241 0.000 1.310 227 L HN 0.453 nan 8.230 nan 0.000 0.416 228 F N 0.941 120.899 119.950 0.013 0.000 2.565 228 F HA 0.568 5.097 4.527 0.003 0.000 0.313 228 F C -0.416 175.219 175.800 -0.274 0.000 1.091 228 F CA -0.411 57.573 58.000 -0.026 0.000 0.915 228 F CB 2.303 41.426 39.000 0.205 0.000 1.208 228 F HN 0.290 nan 8.300 nan 0.000 0.453 229 S N 4.285 119.394 115.700 -0.985 0.000 2.667 229 S HA 0.779 5.250 4.470 0.002 0.000 0.304 229 S C -0.862 173.215 174.600 -0.871 0.000 1.135 229 S CA -0.384 57.422 58.200 -0.657 0.000 1.125 229 S CB 0.150 63.109 63.200 -0.401 0.000 0.996 229 S HN 0.926 nan 8.310 nan 0.000 0.474 230 A N 4.503 127.018 122.820 -0.508 0.000 2.276 230 A HA 0.474 4.795 4.320 0.002 0.000 0.300 230 A C 0.216 177.721 177.584 -0.133 0.000 1.235 230 A CA -0.630 51.265 52.037 -0.236 0.000 0.867 230 A CB 0.036 19.140 19.000 0.172 0.000 1.137 230 A HN 0.820 nan 8.150 nan 0.000 0.527 231 N N 2.141 120.768 118.700 -0.120 0.000 2.434 231 N HA 0.132 4.874 4.740 0.002 0.000 0.268 231 N C 0.365 175.859 175.510 -0.027 0.000 1.256 231 N CA 0.292 53.292 53.050 -0.083 0.000 0.914 231 N CB 0.053 38.495 38.487 -0.076 0.000 1.088 231 N HN 0.615 nan 8.380 nan 0.000 0.478 232 I N -0.368 120.189 120.570 -0.022 0.000 4.050 232 I HA 0.323 4.494 4.170 0.002 0.000 0.327 232 I C -0.303 175.821 176.117 0.011 0.000 1.473 232 I CA -0.561 60.742 61.300 0.005 0.000 1.124 232 I CB 0.120 38.123 38.000 0.005 0.000 1.129 232 I HN 0.125 nan 8.210 nan 0.000 0.428 233 T N 3.000 117.552 114.554 -0.003 0.000 2.940 233 T HA 0.561 4.913 4.350 0.002 0.000 0.309 233 T C 0.198 174.897 174.700 -0.002 0.000 1.056 233 T CA 0.505 62.603 62.100 -0.003 0.000 1.137 233 T CB 1.077 69.943 68.868 -0.004 0.000 0.976 233 T HN 0.625 nan 8.240 nan 0.000 0.547 234 A N 1.999 124.816 122.820 -0.004 0.000 2.564 234 A HA 0.579 4.900 4.320 0.002 0.000 0.291 234 A C 0.202 177.775 177.584 -0.020 0.000 1.102 234 A CA -0.725 51.307 52.037 -0.008 0.000 0.660 234 A CB 0.726 19.727 19.000 0.001 0.000 1.283 234 A HN 0.594 nan 8.150 nan 0.000 0.430 235 D N 0.149 120.535 120.400 -0.024 0.000 2.137 235 D HA 0.047 4.689 4.640 0.002 0.000 0.202 235 D C -0.043 176.222 176.300 -0.057 0.000 0.970 235 D CA 1.520 55.498 54.000 -0.036 0.000 0.837 235 D CB 0.115 40.896 40.800 -0.032 0.000 0.981 235 D HN 0.557 nan 8.370 nan 0.000 0.475 236 D N -0.187 120.182 120.400 -0.052 0.000 2.313 236 D HA 0.118 4.760 4.640 0.002 0.000 0.239 236 D C -1.855 174.383 176.300 -0.103 0.000 1.142 236 D CA -2.140 51.809 54.000 -0.086 0.000 0.847 236 D CB 1.919 42.695 40.800 -0.039 0.000 1.082 236 D HN -0.198 nan 8.370 nan 0.000 0.480 237 P HA -0.116 nan 4.420 nan 0.000 0.217 237 P C 0.879 178.120 177.300 -0.100 0.000 1.148 237 P CA 1.168 64.132 63.100 -0.226 0.000 0.828 237 P CB 0.010 31.453 31.700 -0.428 0.000 0.783 238 F N -1.143 118.821 119.950 0.022 0.000 2.558 238 F HA -0.040 4.488 4.527 0.003 0.000 0.298 238 F C 2.366 178.191 175.800 0.041 0.000 1.119 238 F CA 0.165 58.182 58.000 0.028 0.000 1.451 238 F CB -0.290 38.719 39.000 0.016 0.000 1.091 238 F HN -0.047 nan 8.300 nan 0.000 0.563 239 E N 1.507 121.802 120.200 0.157 0.000 2.086 239 E HA -0.096 4.256 4.350 0.002 0.000 0.190 239 E C 2.018 178.684 176.600 0.110 0.000 0.975 239 E CA 1.020 57.483 56.400 0.106 0.000 0.813 239 E CB -0.353 29.378 29.700 0.053 0.000 0.768 239 E HN 0.376 nan 8.360 nan 0.000 0.457 240 I N 0.805 121.435 120.570 0.099 0.000 2.118 240 I HA -0.316 3.855 4.170 0.002 0.000 0.241 240 I C 2.344 178.595 176.117 0.224 0.000 1.070 240 I CA 1.428 62.801 61.300 0.121 0.000 1.327 240 I CB -0.393 37.661 38.000 0.090 0.000 1.034 240 I HN 0.205 nan 8.210 nan 0.000 0.405 241 I N 0.777 121.513 120.570 0.276 0.000 2.226 241 I HA -0.279 3.892 4.170 0.002 0.000 0.245 241 I C 2.755 179.074 176.117 0.337 0.000 1.100 241 I CA 1.411 62.936 61.300 0.375 0.000 1.374 241 I CB -0.586 37.581 38.000 0.277 0.000 1.057 241 I HN 0.215 nan 8.210 nan 0.000 0.413 242 A N 0.696 123.655 122.820 0.232 0.000 2.067 242 A HA -0.142 4.179 4.320 0.002 0.000 0.219 242 A C 2.378 180.071 177.584 0.182 0.000 1.158 242 A CA 1.158 53.304 52.037 0.183 0.000 0.661 242 A CB -0.419 18.655 19.000 0.123 0.000 0.801 242 A HN 0.346 nan 8.150 nan 0.000 0.452 243 R N -1.004 119.593 120.500 0.162 0.000 2.066 243 R HA 0.003 4.344 4.340 0.002 0.000 0.224 243 R C 2.484 178.863 176.300 0.131 0.000 1.122 243 R CA 0.883 57.067 56.100 0.140 0.000 0.974 243 R CB -0.590 29.762 30.300 0.087 0.000 0.871 243 R HN 0.485 nan 8.270 nan 0.000 0.435 244 G N 1.672 110.508 108.800 0.060 0.000 2.480 244 G HA2 -0.298 3.663 3.960 0.002 0.000 0.216 244 G HA3 -0.298 3.663 3.960 0.002 0.000 0.216 244 G C 1.093 175.907 174.900 -0.142 0.000 1.200 244 G CA 0.916 45.847 45.100 -0.280 0.000 0.782 244 G HN 0.345 nan 8.290 nan 0.000 0.554 245 E N -0.715 119.598 120.200 0.188 0.000 2.110 245 E HA -0.144 4.208 4.350 0.002 0.000 0.193 245 E C 2.135 178.829 176.600 0.157 0.000 0.988 245 E CA 0.979 57.514 56.400 0.225 0.000 0.804 245 E CB -0.268 29.591 29.700 0.265 0.000 0.745 245 E HN 0.576 nan 8.360 nan 0.000 0.458 246 Y N 1.834 122.179 120.300 0.076 0.000 2.133 246 Y HA -0.255 4.296 4.550 0.002 0.000 0.287 246 Y C 2.383 178.338 175.900 0.092 0.000 1.134 246 Y CA 1.617 59.757 58.100 0.068 0.000 1.133 246 Y CB -0.451 38.041 38.460 0.054 0.000 0.987 246 Y HN -0.016 nan 8.280 nan 0.000 0.502 247 V N -1.255 118.712 119.914 0.089 0.000 2.287 247 V HA -0.255 3.866 4.120 0.002 0.000 0.248 247 V C 2.158 178.345 176.094 0.156 0.000 1.053 247 V CA 1.954 64.338 62.300 0.140 0.000 1.027 247 V CB -1.288 30.661 31.823 0.211 0.000 0.646 247 V HN 0.364 nan 8.190 nan 0.000 0.447 248 L N 0.687 121.931 121.223 0.036 0.000 2.042 248 L HA -0.128 4.213 4.340 0.002 0.000 0.210 248 L C 2.772 179.669 176.870 0.045 0.000 1.076 248 L CA 2.216 57.078 54.840 0.036 0.000 0.749 248 L CB -1.198 40.852 42.059 -0.015 0.000 0.893 248 L HN 0.492 nan 8.230 nan 0.000 0.432 249 E N -1.703 118.487 120.200 -0.017 0.000 2.107 249 E HA -0.136 4.216 4.350 0.002 0.000 0.191 249 E C 1.989 178.511 176.600 -0.129 0.000 0.982 249 E CA 1.419 57.786 56.400 -0.055 0.000 0.809 249 E CB -0.008 29.656 29.700 -0.060 0.000 0.756 249 E HN 0.453 nan 8.360 nan 0.000 0.459 250 T N 0.533 114.937 114.554 -0.249 0.000 2.812 250 T HA -0.086 4.265 4.350 0.002 0.000 0.264 250 T C 1.462 175.993 174.700 -0.281 0.000 1.042 250 T CA 0.861 62.748 62.100 -0.355 0.000 1.140 250 T CB -0.269 68.231 68.868 -0.614 0.000 0.870 250 T HN 0.085 nan 8.240 nan 0.000 0.445 251 F N 1.385 121.224 119.950 -0.186 0.000 2.186 251 F HA 0.093 4.621 4.527 0.002 0.000 0.299 251 F C 2.312 178.027 175.800 -0.143 0.000 1.090 251 F CA 0.829 58.740 58.000 -0.149 0.000 1.307 251 F CB -0.908 38.025 39.000 -0.113 0.000 1.019 251 F HN 0.360 nan 8.300 nan 0.000 0.489 252 G N 0.306 109.122 108.800 0.026 0.000 2.952 252 G HA2 -0.505 3.456 3.960 0.002 0.000 0.346 252 G HA3 -0.505 3.456 3.960 0.002 0.000 0.346 252 G C 1.239 176.130 174.900 -0.015 0.000 1.191 252 G CA 1.072 46.163 45.100 -0.015 0.000 0.961 252 G HN 0.270 nan 8.290 nan 0.000 0.588 253 E N 1.243 121.416 120.200 -0.046 0.000 2.268 253 E HA 0.048 4.400 4.350 0.002 0.000 0.195 253 E C 2.006 178.546 176.600 -0.100 0.000 0.995 253 E CA 0.837 57.206 56.400 -0.052 0.000 0.836 253 E CB -0.170 29.499 29.700 -0.051 0.000 0.763 253 E HN 0.464 nan 8.360 nan 0.000 0.491 254 N N -0.439 118.173 118.700 -0.146 0.000 2.276 254 N HA 0.130 4.872 4.740 0.002 0.000 0.212 254 N C 0.808 176.239 175.510 -0.131 0.000 1.127 254 N CA 0.553 53.389 53.050 -0.357 0.000 0.834 254 N CB 0.619 38.868 38.487 -0.395 0.000 1.014 254 N HN 0.083 nan 8.380 nan 0.000 0.491 255 A N 0.572 123.391 122.820 -0.002 0.000 1.978 255 A HA -0.156 4.165 4.320 0.002 0.000 0.220 255 A C 2.153 179.762 177.584 0.042 0.000 1.170 255 A CA 1.757 53.812 52.037 0.029 0.000 0.636 255 A CB -0.471 18.555 19.000 0.043 0.000 0.810 255 A HN 0.371 nan 8.150 nan 0.000 0.448 256 S N -0.857 114.911 115.700 0.112 0.000 2.555 256 S HA -0.108 4.364 4.470 0.002 0.000 0.230 256 S C 1.147 175.884 174.600 0.228 0.000 0.978 256 S CA 0.956 59.260 58.200 0.172 0.000 0.934 256 S CB -0.826 62.488 63.200 0.191 0.000 0.766 256 S HN 0.834 nan 8.310 nan 0.000 0.533 257 H N -0.117 118.936 119.070 -0.028 0.000 2.586 257 H HA 0.363 4.920 4.556 0.002 0.000 0.273 257 H C -0.421 174.851 175.328 -0.093 0.000 0.997 257 H CA -0.338 55.683 56.048 -0.045 0.000 1.177 257 H CB 0.563 30.296 29.762 -0.048 0.000 1.471 257 H HN 0.249 nan 8.280 nan 0.000 0.538 258 V N 1.806 121.701 119.914 -0.032 0.000 2.398 258 V HA 0.484 4.606 4.120 0.002 0.000 0.286 258 V C 0.211 176.285 176.094 -0.034 0.000 1.026 258 V CA -0.772 61.432 62.300 -0.161 0.000 0.868 258 V CB 1.330 32.907 31.823 -0.410 0.000 0.982 258 V HN 0.284 nan 8.190 nan 0.000 0.443 259 A N 5.631 128.452 122.820 0.002 0.000 2.306 259 A HA 0.889 5.210 4.320 0.002 0.000 0.330 259 A C -0.715 176.905 177.584 0.060 0.000 1.146 259 A CA -0.630 51.504 52.037 0.162 0.000 0.827 259 A CB 0.775 19.990 19.000 0.359 0.000 1.178 259 A HN 0.809 nan 8.150 nan 0.000 0.490 260 L N 2.339 123.622 121.223 0.101 0.000 2.280 260 L HA 0.400 4.742 4.340 0.002 0.000 0.287 260 L C -0.363 176.550 176.870 0.072 0.000 1.023 260 L CA -0.192 54.654 54.840 0.011 0.000 0.819 260 L CB 1.136 43.161 42.059 -0.056 0.000 1.212 260 L HN 0.627 nan 8.230 nan 0.000 0.420 261 L N 4.727 125.941 121.223 -0.016 0.000 2.290 261 L HA 0.539 4.881 4.340 0.002 0.000 0.284 261 L C -0.812 176.038 176.870 -0.034 0.000 1.078 261 L CA -0.390 54.412 54.840 -0.063 0.000 0.815 261 L CB 1.423 43.342 42.059 -0.235 0.000 1.162 261 L HN 0.346 nan 8.230 nan 0.000 0.435 262 V N 4.101 124.010 119.914 -0.009 0.000 2.531 262 V HA 0.208 4.329 4.120 0.002 0.000 0.301 262 V C -0.218 175.852 176.094 -0.039 0.000 1.034 262 V CA -0.671 61.606 62.300 -0.038 0.000 0.865 262 V CB 1.785 33.566 31.823 -0.070 0.000 0.995 262 V HN 0.658 nan 8.190 nan 0.000 0.424 263 D N 3.510 123.908 120.400 -0.003 0.000 2.338 263 D HA 0.058 4.699 4.640 0.002 0.000 0.239 263 D C 2.055 178.364 176.300 0.015 0.000 1.095 263 D CA 0.897 54.938 54.000 0.067 0.000 0.888 263 D CB -0.052 40.819 40.800 0.118 0.000 0.899 263 D HN 0.841 nan 8.370 nan 0.000 0.525 264 G N 0.778 109.484 108.800 -0.156 0.000 4.944 264 G HA2 -0.455 3.506 3.960 0.002 0.000 0.243 264 G HA3 -0.455 3.506 3.960 0.002 0.000 0.243 264 G C 1.279 176.158 174.900 -0.035 0.000 1.072 264 G CA 1.719 46.639 45.100 -0.301 0.000 0.661 264 G HN 0.475 nan 8.290 nan 0.000 0.881 265 Y N 1.078 121.418 120.300 0.067 0.000 2.177 265 Y HA 0.078 4.629 4.550 0.002 0.000 0.291 265 Y C 2.890 178.833 175.900 0.071 0.000 1.117 265 Y CA 2.364 60.562 58.100 0.162 0.000 1.114 265 Y CB -0.430 38.170 38.460 0.234 0.000 1.017 265 Y HN 0.319 nan 8.280 nan 0.000 0.505 266 V N -0.941 119.100 119.914 0.212 0.000 2.970 266 V HA 0.087 4.209 4.120 0.002 0.000 0.260 266 V C 1.634 177.727 176.094 -0.002 0.000 1.100 266 V CA 1.655 64.011 62.300 0.093 0.000 1.122 266 V CB -0.962 30.957 31.823 0.160 0.000 0.721 266 V HN 0.438 nan 8.190 nan 0.000 0.483 267 A N -0.593 122.215 122.820 -0.020 0.000 2.229 267 A HA 0.654 4.975 4.320 0.002 0.000 0.211 267 A C 1.552 179.097 177.584 -0.065 0.000 1.193 267 A CA 0.907 52.919 52.037 -0.041 0.000 0.879 267 A CB -0.240 18.740 19.000 -0.034 0.000 0.911 267 A HN 1.820 nan 8.150 nan 0.000 0.492 268 G N -1.539 107.213 108.800 -0.081 0.000 2.725 268 G HA2 0.172 4.133 3.960 0.002 0.000 0.220 268 G HA3 0.172 4.133 3.960 0.002 0.000 0.220 268 G C 0.971 175.836 174.900 -0.059 0.000 1.357 268 G CA 0.054 45.108 45.100 -0.077 0.000 0.866 268 G HN 1.380 nan 8.290 nan 0.000 0.548 269 A N -0.879 121.925 122.820 -0.027 0.000 2.015 269 A HA 0.367 4.689 4.320 0.002 0.000 0.219 269 A C 2.904 180.479 177.584 -0.016 0.000 1.163 269 A CA 3.144 55.179 52.037 -0.004 0.000 0.646 269 A CB -0.814 18.203 19.000 0.028 0.000 0.806 269 A HN 2.400 nan 8.150 nan 0.000 0.448 270 A N -0.081 122.721 122.820 -0.030 0.000 1.930 270 A HA 0.234 4.555 4.320 0.002 0.000 0.217 270 A C 2.466 180.023 177.584 -0.045 0.000 1.175 270 A CA 1.747 53.761 52.037 -0.038 0.000 0.627 270 A CB -0.914 18.055 19.000 -0.052 0.000 0.815 270 A HN 0.957 nan 8.150 nan 0.000 0.443 271 A N 0.317 123.106 122.820 -0.053 0.000 1.865 271 A HA -0.130 4.191 4.320 0.002 0.000 0.217 271 A C 2.020 179.577 177.584 -0.044 0.000 1.191 271 A CA 1.805 53.811 52.037 -0.052 0.000 0.623 271 A CB -0.547 18.413 19.000 -0.068 0.000 0.826 271 A HN 0.388 nan 8.150 nan 0.000 0.444 272 I N 0.106 120.634 120.570 -0.069 0.000 2.226 272 I HA -0.162 4.010 4.170 0.002 0.000 0.245 272 I C 2.504 178.617 176.117 -0.007 0.000 1.100 272 I CA 2.070 63.331 61.300 -0.066 0.000 1.374 272 I CB -1.866 36.081 38.000 -0.088 0.000 1.057 272 I HN 0.286 nan 8.210 nan 0.000 0.413 273 T N 0.284 114.835 114.554 -0.004 0.000 2.857 273 T HA -0.110 4.242 4.350 0.002 0.000 0.266 273 T C 1.890 176.590 174.700 -0.001 0.000 1.048 273 T CA 1.696 63.799 62.100 0.005 0.000 1.139 273 T CB -0.339 68.534 68.868 0.009 0.000 0.874 273 T HN 0.322 nan 8.240 nan 0.000 0.455 274 T N 2.342 116.891 114.554 -0.008 0.000 2.607 274 T HA -0.152 4.200 4.350 0.002 0.000 0.267 274 T C 2.406 177.114 174.700 0.014 0.000 1.049 274 T CA 1.496 63.592 62.100 -0.007 0.000 1.162 274 T CB -0.722 68.143 68.868 -0.005 0.000 0.863 274 T HN 0.451 nan 8.240 nan 0.000 0.424 275 A N 1.826 124.699 122.820 0.089 0.000 1.865 275 A HA -0.151 4.170 4.320 0.002 0.000 0.217 275 A C 2.249 179.928 177.584 0.157 0.000 1.191 275 A CA 2.280 54.453 52.037 0.227 0.000 0.623 275 A CB -0.672 18.458 19.000 0.217 0.000 0.826 275 A HN 0.360 nan 8.150 nan 0.000 0.444 276 R N 0.098 120.645 120.500 0.078 0.000 2.103 276 R HA -0.110 4.232 4.340 0.002 0.000 0.242 276 R C 2.121 178.433 176.300 0.020 0.000 1.142 276 R CA 2.212 58.340 56.100 0.046 0.000 0.960 276 R CB -0.530 29.784 30.300 0.023 0.000 0.858 276 R HN 0.572 nan 8.270 nan 0.000 0.439 277 R N -0.996 119.498 120.500 -0.009 0.000 2.173 277 R HA 0.161 4.503 4.340 0.002 0.000 0.208 277 R C 2.138 178.375 176.300 -0.105 0.000 1.035 277 R CA 0.501 56.578 56.100 -0.040 0.000 1.004 277 R CB 0.019 30.299 30.300 -0.033 0.000 0.917 277 R HN 0.041 nan 8.270 nan 0.000 0.462 278 R N -0.191 120.188 120.500 -0.202 0.000 2.140 278 R HA 0.088 4.429 4.340 0.002 0.000 0.213 278 R C 0.102 176.001 176.300 -0.668 0.000 1.059 278 R CA 0.886 56.685 56.100 -0.503 0.000 1.000 278 R CB 0.315 30.102 30.300 -0.855 0.000 0.910 278 R HN 0.076 nan 8.270 nan 0.000 0.455 279 F N 1.385 121.355 119.950 0.034 0.000 2.449 279 F HA 0.329 4.857 4.527 0.002 0.000 0.329 279 F C -1.499 174.317 175.800 0.026 0.000 1.245 279 F CA -1.874 56.147 58.000 0.036 0.000 1.193 279 F CB 1.587 40.614 39.000 0.044 0.000 1.425 279 F HN -0.105 nan 8.300 nan 0.000 0.544 280 P HA -0.066 nan 4.420 nan 0.000 0.229 280 P C 0.503 177.853 177.300 0.084 0.000 1.160 280 P CA 1.108 64.253 63.100 0.075 0.000 0.777 280 P CB 0.462 32.182 31.700 0.033 0.000 0.814 281 D N -0.727 119.742 120.400 0.114 0.000 2.354 281 D HA 0.042 4.683 4.640 0.002 0.000 0.209 281 D C 0.223 176.595 176.300 0.119 0.000 1.015 281 D CA 0.512 54.574 54.000 0.103 0.000 0.867 281 D CB -0.210 40.653 40.800 0.104 0.000 0.933 281 D HN 0.224 nan 8.370 nan 0.000 0.520 282 N N -0.223 118.564 118.700 0.145 0.000 2.417 282 N HA 0.240 4.981 4.740 0.002 0.000 0.300 282 N C -0.879 174.735 175.510 0.173 0.000 1.102 282 N CA -0.664 52.472 53.050 0.144 0.000 0.886 282 N CB 1.471 40.013 38.487 0.091 0.000 1.203 282 N HN -0.103 nan 8.380 nan 0.000 0.496 283 F N 2.449 122.417 119.950 0.029 0.000 2.541 283 F HA 0.161 4.690 4.527 0.002 0.000 0.378 283 F C 0.013 175.850 175.800 0.062 0.000 1.068 283 F CA -0.395 57.619 58.000 0.024 0.000 1.199 283 F CB 0.341 39.343 39.000 0.002 0.000 1.091 283 F HN 0.300 nan 8.300 nan 0.000 0.555 284 L N 8.535 129.648 121.223 -0.184 0.000 2.295 284 L HA 0.215 4.556 4.340 0.002 0.000 0.288 284 L C -0.565 176.254 176.870 -0.086 0.000 1.079 284 L CA -0.511 54.298 54.840 -0.051 0.000 0.830 284 L CB -0.022 42.018 42.059 -0.031 0.000 1.200 284 L HN 0.711 nan 8.230 nan 0.000 0.438 285 H N 4.686 123.833 119.070 0.127 0.000 2.934 285 H HA 0.046 4.604 4.556 0.002 0.000 0.273 285 H C -1.105 174.355 175.328 0.219 0.000 1.121 285 H CA -0.616 55.596 56.048 0.272 0.000 1.451 285 H CB 0.471 30.482 29.762 0.414 0.000 1.469 285 H HN 0.612 nan 8.280 nan 0.000 0.476 286 Y N 6.133 126.611 120.300 0.296 0.000 2.600 286 Y HA 0.091 4.642 4.550 0.002 0.000 0.351 286 Y C -0.679 175.393 175.900 0.288 0.000 1.042 286 Y CA -0.792 57.428 58.100 0.200 0.000 1.333 286 Y CB -0.629 37.867 38.460 0.060 0.000 1.172 286 Y HN 0.686 nan 8.280 nan 0.000 0.517 287 H N 4.820 124.115 119.070 0.375 0.000 2.580 287 H HA 0.352 4.909 4.556 0.002 0.000 0.322 287 H C 0.667 176.244 175.328 0.416 0.000 1.082 287 H CA -0.149 56.086 56.048 0.312 0.000 1.383 287 H CB 0.735 30.543 29.762 0.076 0.000 1.450 287 H HN 0.715 nan 8.280 nan 0.000 0.505 288 R N 3.669 124.035 120.500 -0.222 0.000 2.328 288 R HA 0.179 4.520 4.340 0.002 0.000 0.206 288 R C 0.292 176.596 176.300 0.008 0.000 0.990 288 R CA 0.322 56.444 56.100 0.037 0.000 1.085 288 R CB -0.142 30.141 30.300 -0.027 0.000 0.998 288 R HN 0.725 nan 8.270 nan 0.000 0.484 289 A N 0.722 123.356 122.820 -0.309 0.000 2.608 289 A HA -0.014 4.307 4.320 0.002 0.000 0.247 289 A C 1.405 178.937 177.584 -0.086 0.000 0.972 289 A CA 1.081 53.090 52.037 -0.047 0.000 0.838 289 A CB -0.419 18.660 19.000 0.131 0.000 0.856 289 A HN 0.641 nan 8.150 nan 0.000 0.478 290 G N 2.338 111.003 108.800 -0.226 0.000 2.309 290 G HA2 -0.373 3.588 3.960 0.002 0.000 0.286 290 G HA3 -0.373 3.588 3.960 0.002 0.000 0.286 290 G C 0.493 174.765 174.900 -1.046 0.000 1.002 290 G CA 1.963 46.808 45.100 -0.425 0.000 0.786 290 G HN 2.205 nan 8.290 nan 0.000 0.511 291 H N -2.406 116.098 119.070 -0.943 0.000 2.456 291 H HA 0.131 4.688 4.556 0.002 0.000 0.296 291 H C 2.514 177.518 175.328 -0.541 0.000 1.079 291 H CA 1.439 56.832 56.048 -1.093 0.000 1.322 291 H CB -0.831 28.822 29.762 -0.182 0.000 1.388 291 H HN 0.338 nan 8.280 nan 0.000 0.538 292 G N 0.473 108.679 108.800 -0.990 0.000 2.581 292 G HA2 -0.329 3.632 3.960 0.002 0.000 0.223 292 G HA3 -0.329 3.632 3.960 0.002 0.000 0.223 292 G C 1.766 176.525 174.900 -0.235 0.000 1.094 292 G CA 1.069 45.857 45.100 -0.520 0.000 0.736 292 G HN 0.730 nan 8.290 nan 0.000 0.588 293 A N -0.454 122.234 122.820 -0.220 0.000 2.132 293 A HA 0.390 4.711 4.320 0.002 0.000 0.213 293 A C 2.350 179.893 177.584 -0.068 0.000 1.154 293 A CA 1.649 53.630 52.037 -0.093 0.000 0.753 293 A CB 0.017 18.995 19.000 -0.036 0.000 0.826 293 A HN 0.622 nan 8.150 nan 0.000 0.469 294 V N -3.200 116.655 119.914 -0.098 0.000 2.735 294 V HA 0.049 4.170 4.120 0.002 0.000 0.234 294 V C 1.819 177.821 176.094 -0.154 0.000 1.121 294 V CA 1.293 63.496 62.300 -0.163 0.000 1.160 294 V CB -1.407 30.225 31.823 -0.317 0.000 0.908 294 V HN 0.459 nan 8.190 nan 0.000 0.495 295 T N 0.093 114.592 114.554 -0.092 0.000 3.667 295 T HA 0.268 4.620 4.350 0.002 0.000 0.240 295 T C 0.335 175.080 174.700 0.074 0.000 0.919 295 T CA 0.657 62.780 62.100 0.037 0.000 0.928 295 T CB -0.879 68.111 68.868 0.202 0.000 1.151 295 T HN 0.616 nan 8.240 nan 0.000 0.644 296 S N 0.862 116.573 115.700 0.019 0.000 2.532 296 S HA 0.539 5.011 4.470 0.002 0.000 0.299 296 S C -2.281 172.320 174.600 0.003 0.000 1.105 296 S CA -1.590 56.621 58.200 0.019 0.000 1.018 296 S CB 1.988 65.187 63.200 -0.003 0.000 1.021 296 S HN 0.031 nan 8.310 nan 0.000 0.483 297 P HA -0.084 nan 4.420 nan 0.000 0.223 297 P C 1.097 178.392 177.300 -0.009 0.000 1.144 297 P CA 0.791 63.896 63.100 0.008 0.000 0.783 297 P CB 0.131 31.842 31.700 0.019 0.000 0.771 298 Q N -0.579 119.215 119.800 -0.010 0.000 2.297 298 Q HA -0.021 4.321 4.340 0.002 0.000 0.204 298 Q C 0.565 176.551 176.000 -0.023 0.000 0.962 298 Q CA 0.424 56.219 55.803 -0.014 0.000 0.879 298 Q CB 0.018 28.750 28.738 -0.009 0.000 0.947 298 Q HN 0.111 nan 8.270 nan 0.000 0.462 299 S N -0.408 115.275 115.700 -0.029 0.000 2.508 299 S HA 0.282 4.754 4.470 0.002 0.000 0.284 299 S C -0.253 174.312 174.600 -0.059 0.000 1.192 299 S CA -0.698 57.482 58.200 -0.034 0.000 1.070 299 S CB 0.993 64.173 63.200 -0.034 0.000 1.004 299 S HN 0.150 nan 8.310 nan 0.000 0.493 300 K N 2.788 123.141 120.400 -0.080 0.000 2.455 300 K HA 0.352 4.674 4.320 0.002 0.000 0.206 300 K C -0.036 176.555 176.600 -0.015 0.000 1.027 300 K CA -0.029 56.153 56.287 -0.176 0.000 1.113 300 K CB 0.560 32.733 32.500 -0.544 0.000 0.850 300 K HN 0.421 nan 8.250 nan 0.000 0.503 301 R N -0.713 119.806 120.500 0.031 0.000 2.892 301 R HA 0.704 5.045 4.340 0.002 0.000 0.265 301 R C 0.494 176.813 176.300 0.031 0.000 1.025 301 R CA -0.315 55.834 56.100 0.082 0.000 0.982 301 R CB 1.566 31.910 30.300 0.072 0.000 1.185 301 R HN 0.165 nan 8.270 nan 0.000 0.484 302 G N 0.384 109.226 108.800 0.070 0.000 2.514 302 G HA2 -0.309 3.652 3.960 0.002 0.000 0.265 302 G HA3 -0.309 3.652 3.960 0.002 0.000 0.265 302 G C -1.058 173.907 174.900 0.107 0.000 1.150 302 G CA 0.491 45.598 45.100 0.012 0.000 0.959 302 G HN 0.708 nan 8.290 nan 0.000 0.556 303 Y N -1.065 119.291 120.300 0.093 0.000 2.634 303 Y HA 0.816 5.367 4.550 0.002 0.000 0.340 303 Y C 0.593 176.530 175.900 0.062 0.000 1.058 303 Y CA -0.341 57.809 58.100 0.082 0.000 1.081 303 Y CB 0.829 39.368 38.460 0.131 0.000 1.295 303 Y HN 1.103 nan 8.280 nan 0.000 0.487 304 T N -1.950 112.763 114.554 0.265 0.000 2.881 304 T HA 0.580 4.931 4.350 0.002 0.000 0.278 304 T C 1.112 176.008 174.700 0.328 0.000 0.982 304 T CA -0.239 61.975 62.100 0.189 0.000 0.989 304 T CB 1.426 70.355 68.868 0.101 0.000 1.058 304 T HN 1.075 nan 8.240 nan 0.000 0.529 305 A N 0.575 123.528 122.820 0.221 0.000 1.933 305 A HA 0.066 4.387 4.320 0.002 0.000 0.218 305 A C 1.896 179.569 177.584 0.148 0.000 1.175 305 A CA 1.322 53.454 52.037 0.159 0.000 0.628 305 A CB -1.235 17.766 19.000 0.001 0.000 0.814 305 A HN 0.888 nan 8.150 nan 0.000 0.444 306 F N 0.806 120.791 119.950 0.058 0.000 2.069 306 F HA -0.184 4.345 4.527 0.003 0.000 0.298 306 F C 2.214 178.065 175.800 0.086 0.000 1.113 306 F CA 2.219 60.241 58.000 0.037 0.000 1.214 306 F CB -0.420 38.607 39.000 0.046 0.000 0.978 306 F HN 0.028 nan 8.300 nan 0.000 0.474 307 V N 0.186 120.247 119.914 0.245 0.000 2.295 307 V HA -0.336 3.785 4.120 0.002 0.000 0.246 307 V C 2.440 178.615 176.094 0.136 0.000 1.049 307 V CA 2.302 64.739 62.300 0.228 0.000 1.024 307 V CB -1.123 30.951 31.823 0.418 0.000 0.648 307 V HN 0.501 nan 8.190 nan 0.000 0.447 308 H N 0.169 119.278 119.070 0.065 0.000 2.289 308 H HA -0.218 4.340 4.556 0.002 0.000 0.296 308 H C 2.297 177.532 175.328 -0.155 0.000 1.091 308 H CA 2.286 58.334 56.048 -0.001 0.000 1.274 308 H CB -0.777 29.136 29.762 0.252 0.000 1.364 308 H HN 0.451 nan 8.280 nan 0.000 0.490 309 C N 0.635 119.797 119.300 -0.230 0.000 2.440 309 C HA -0.030 4.431 4.460 0.002 0.000 0.278 309 C C 2.801 177.583 174.990 -0.347 0.000 1.295 309 C CA 1.016 59.802 59.018 -0.386 0.000 1.738 309 C CB -0.650 26.867 27.740 -0.370 0.000 1.987 309 C HN 0.592 nan 8.230 nan 0.000 0.492 310 K N 0.271 120.448 120.400 -0.373 0.000 2.148 310 K HA -0.062 4.259 4.320 0.002 0.000 0.204 310 K C 2.058 178.614 176.600 -0.075 0.000 1.050 310 K CA 1.198 57.297 56.287 -0.314 0.000 0.942 310 K CB -0.192 31.954 32.500 -0.590 0.000 0.724 310 K HN 0.426 nan 8.250 nan 0.000 0.446 311 M N -0.070 119.509 119.600 -0.036 0.000 2.229 311 M HA -0.097 4.384 4.480 0.002 0.000 0.264 311 M C 2.034 178.248 176.300 -0.144 0.000 1.063 311 M CA 1.376 56.614 55.300 -0.104 0.000 1.114 311 M CB 0.019 32.544 32.600 -0.125 0.000 1.387 311 M HN 0.263 nan 8.290 nan 0.000 0.420 312 A N -0.062 122.656 122.820 -0.170 0.000 1.972 312 A HA -0.141 4.180 4.320 0.002 0.000 0.219 312 A C 2.158 179.641 177.584 -0.168 0.000 1.169 312 A CA 1.254 53.179 52.037 -0.187 0.000 0.635 312 A CB -0.509 18.225 19.000 -0.444 0.000 0.810 312 A HN 0.325 nan 8.150 nan 0.000 0.446 313 R N -0.265 120.105 120.500 -0.216 0.000 2.075 313 R HA -0.075 4.266 4.340 0.002 0.000 0.230 313 R C 2.158 178.369 176.300 -0.148 0.000 1.140 313 R CA 1.656 57.603 56.100 -0.255 0.000 0.928 313 R CB -1.058 28.969 30.300 -0.455 0.000 0.834 313 R HN 0.588 nan 8.270 nan 0.000 0.429 314 L N 1.031 122.188 121.223 -0.110 0.000 2.021 314 L HA -0.291 4.050 4.340 0.002 0.000 0.215 314 L C 2.641 179.442 176.870 -0.115 0.000 1.074 314 L CA 1.751 56.473 54.840 -0.197 0.000 0.760 314 L CB -0.543 41.133 42.059 -0.637 0.000 0.889 314 L HN 0.343 nan 8.230 nan 0.000 0.433 315 Q N -0.716 119.023 119.800 -0.101 0.000 2.167 315 Q HA -0.087 4.255 4.340 0.002 0.000 0.202 315 Q C 1.471 177.483 176.000 0.020 0.000 0.970 315 Q CA 1.056 56.864 55.803 0.007 0.000 0.855 315 Q CB 0.011 28.781 28.738 0.052 0.000 0.911 315 Q HN 0.706 nan 8.270 nan 0.000 0.438 316 G N -0.245 108.540 108.800 -0.024 0.000 2.143 316 G HA2 -0.157 3.805 3.960 0.002 0.000 0.175 316 G HA3 -0.157 3.805 3.960 0.002 0.000 0.175 316 G C 0.020 174.883 174.900 -0.062 0.000 1.004 316 G CA -0.248 44.828 45.100 -0.040 0.000 0.671 316 G HN 0.501 nan 8.290 nan 0.000 0.512 317 A N 0.368 123.160 122.820 -0.046 0.000 2.498 317 A HA 0.683 5.004 4.320 0.002 0.000 0.239 317 A C 1.539 178.969 177.584 -0.257 0.000 1.068 317 A CA 1.223 53.220 52.037 -0.067 0.000 0.766 317 A CB 0.438 19.456 19.000 0.029 0.000 1.003 317 A HN 0.957 nan 8.150 nan 0.000 0.497 318 S N 1.140 116.558 115.700 -0.470 0.000 2.406 318 S HA 0.281 4.753 4.470 0.002 0.000 0.224 318 S C 0.958 175.104 174.600 -0.756 0.000 1.030 318 S CA 0.832 58.574 58.200 -0.765 0.000 0.958 318 S CB 0.082 62.493 63.200 -1.315 0.000 0.811 318 S HN 1.315 nan 8.310 nan 0.000 0.489 319 G N 0.246 108.646 108.800 -0.667 0.000 2.706 319 G HA2 0.700 4.662 3.960 0.002 0.000 0.297 319 G HA3 0.700 4.662 3.960 0.002 0.000 0.297 319 G C -1.778 173.077 174.900 -0.074 0.000 1.403 319 G CA -0.529 44.451 45.100 -0.199 0.000 0.954 319 G HN 0.228 nan 8.290 nan 0.000 0.500 320 I N 0.601 121.134 120.570 -0.062 0.000 2.692 320 I HA 0.372 4.543 4.170 0.002 0.000 0.293 320 I C -0.446 175.671 176.117 -0.000 0.000 1.200 320 I CA -0.934 60.339 61.300 -0.045 0.000 1.036 320 I CB 2.172 39.977 38.000 -0.326 0.000 1.258 320 I HN 0.757 nan 8.210 nan 0.000 0.421 321 H N 5.985 125.071 119.070 0.026 0.000 3.004 321 H HA 0.069 4.627 4.556 0.002 0.000 0.316 321 H C -0.272 174.991 175.328 -0.109 0.000 1.014 321 H CA 0.670 56.738 56.048 0.033 0.000 1.454 321 H CB 1.153 31.014 29.762 0.166 0.000 1.472 321 H HN 0.692 nan 8.280 nan 0.000 0.571 322 T N 3.536 117.866 114.554 -0.372 0.000 2.990 322 T HA 0.256 4.608 4.350 0.002 0.000 0.249 322 T C 0.917 175.323 174.700 -0.491 0.000 1.039 322 T CA 0.565 62.430 62.100 -0.392 0.000 1.036 322 T CB 0.364 69.106 68.868 -0.210 0.000 0.994 322 T HN 0.993 nan 8.240 nan 0.000 0.489 323 G N 0.529 108.921 108.800 -0.680 0.000 2.214 323 G HA2 0.218 4.180 3.960 0.002 0.000 0.200 323 G HA3 0.218 4.180 3.960 0.002 0.000 0.200 323 G C -0.117 174.744 174.900 -0.065 0.000 1.126 323 G CA 0.286 45.164 45.100 -0.370 0.000 1.284 323 G HN 0.671 nan 8.290 nan 0.000 0.493 336 D N 2.056 122.400 120.400 -0.092 0.000 2.355 336 D HA 0.261 4.903 4.640 0.002 0.000 0.206 336 D C 1.838 178.025 176.300 -0.189 0.000 1.010 336 D CA 0.456 54.391 54.000 -0.109 0.000 0.875 336 D CB 0.349 41.101 40.800 -0.081 0.000 0.966 336 D HN 0.516 nan 8.370 nan 0.000 0.512 337 R N 0.180 120.529 120.500 -0.251 0.000 2.093 337 R HA 0.210 4.551 4.340 0.002 0.000 0.224 337 R C 2.144 178.107 176.300 -0.563 0.000 1.101 337 R CA 1.012 56.811 56.100 -0.501 0.000 0.979 337 R CB -0.095 29.980 30.300 -0.375 0.000 0.877 337 R HN 0.006 nan 8.270 nan 0.000 0.441 338 A N 1.346 124.057 122.820 -0.182 0.000 1.972 338 A HA -0.114 4.207 4.320 0.002 0.000 0.219 338 A C 2.107 179.767 177.584 0.126 0.000 1.169 338 A CA 1.113 53.157 52.037 0.012 0.000 0.635 338 A CB -0.473 18.509 19.000 -0.030 0.000 0.810 338 A HN 0.162 nan 8.150 nan 0.000 0.446 339 I N -0.251 120.374 120.570 0.091 0.000 2.113 339 I HA -0.306 3.866 4.170 0.002 0.000 0.238 339 I C 3.040 179.101 176.117 -0.094 0.000 1.070 339 I CA 1.187 62.538 61.300 0.085 0.000 1.332 339 I CB -0.496 37.499 38.000 -0.008 0.000 1.044 339 I HN 0.352 nan 8.210 nan 0.000 0.402 340 A N 0.455 123.129 122.820 -0.243 0.000 1.892 340 A HA -0.267 4.055 4.320 0.002 0.000 0.218 340 A C 2.205 179.661 177.584 -0.213 0.000 1.188 340 A CA 1.903 53.759 52.037 -0.303 0.000 0.631 340 A CB -1.338 17.405 19.000 -0.427 0.000 0.822 340 A HN 0.533 nan 8.150 nan 0.000 0.447 341 Y N -2.013 118.288 120.300 0.002 0.000 2.263 341 Y HA -0.151 4.400 4.550 0.002 0.000 0.292 341 Y C 2.526 178.435 175.900 0.016 0.000 1.130 341 Y CA 1.070 59.177 58.100 0.011 0.000 1.179 341 Y CB -0.397 38.083 38.460 0.033 0.000 0.998 341 Y HN 0.353 nan 8.280 nan 0.000 0.532 342 M N 0.576 120.291 119.600 0.192 0.000 2.108 342 M HA -0.182 4.299 4.480 0.002 0.000 0.261 342 M C 1.680 177.916 176.300 -0.108 0.000 1.066 342 M CA 1.783 57.191 55.300 0.180 0.000 1.107 342 M CB -0.627 32.151 32.600 0.296 0.000 1.356 342 M HN 0.271 nan 8.290 nan 0.000 0.406 343 L N -1.895 119.206 121.223 -0.203 0.000 2.131 343 L HA -0.107 4.234 4.340 0.002 0.000 0.206 343 L C 2.127 178.777 176.870 -0.368 0.000 1.087 343 L CA 1.227 55.849 54.840 -0.363 0.000 0.767 343 L CB -0.890 40.999 42.059 -0.284 0.000 0.917 343 L HN 0.276 nan 8.230 nan 0.000 0.441 344 T N -1.163 113.269 114.554 -0.203 0.000 2.814 344 T HA -0.032 4.319 4.350 0.002 0.000 0.254 344 T C 0.849 175.485 174.700 -0.107 0.000 1.037 344 T CA 0.569 62.595 62.100 -0.123 0.000 1.143 344 T CB 0.049 68.914 68.868 -0.005 0.000 0.866 344 T HN 0.276 nan 8.240 nan 0.000 0.431 345 Q N 1.064 120.838 119.800 -0.043 0.000 2.368 345 Q HA 0.179 4.521 4.340 0.002 0.000 0.237 345 Q C 0.329 176.337 176.000 0.013 0.000 0.987 345 Q CA -0.108 55.704 55.803 0.015 0.000 0.896 345 Q CB 0.741 29.540 28.738 0.102 0.000 1.241 345 Q HN 0.211 nan 8.270 nan 0.000 0.485 346 D N -0.034 120.429 120.400 0.105 0.000 2.355 346 D HA -0.038 4.603 4.640 0.002 0.000 0.218 346 D C -0.653 175.842 176.300 0.326 0.000 1.004 346 D CA 0.558 54.681 54.000 0.205 0.000 0.880 346 D CB 0.541 41.419 40.800 0.129 0.000 0.911 346 D HN 0.360 nan 8.370 nan 0.000 0.528 347 E N -0.686 119.687 120.200 0.288 0.000 2.343 347 E HA 0.630 4.981 4.350 0.002 0.000 0.288 347 E C -1.687 175.049 176.600 0.227 0.000 0.907 347 E CA -0.521 56.023 56.400 0.239 0.000 0.792 347 E CB 1.622 31.405 29.700 0.138 0.000 1.275 347 E HN 0.083 nan 8.360 nan 0.000 0.402 348 A N 3.150 126.129 122.820 0.266 0.000 2.527 348 A HA 0.792 5.113 4.320 0.002 0.000 0.293 348 A C -1.401 176.306 177.584 0.206 0.000 1.117 348 A CA -0.752 51.432 52.037 0.246 0.000 0.723 348 A CB 1.902 21.102 19.000 0.333 0.000 1.313 348 A HN 0.386 nan 8.150 nan 0.000 0.411 349 Q N 0.238 120.138 119.800 0.167 0.000 2.341 349 Q HA 0.579 4.921 4.340 0.002 0.000 0.268 349 Q C 0.033 176.076 176.000 0.071 0.000 1.013 349 Q CA 0.259 56.122 55.803 0.101 0.000 0.798 349 Q CB 1.403 30.163 28.738 0.037 0.000 1.253 349 Q HN 1.127 nan 8.270 nan 0.000 0.457 350 G N 3.037 111.866 108.800 0.048 0.000 2.671 350 G HA2 0.376 4.337 3.960 0.002 0.000 0.275 350 G HA3 0.376 4.337 3.960 0.002 0.000 0.275 350 G C -1.770 172.930 174.900 -0.334 0.000 1.368 350 G CA -1.460 43.502 45.100 -0.230 0.000 1.044 350 G HN 0.608 nan 8.290 nan 0.000 0.543 351 P HA -0.054 nan 4.420 nan 0.000 0.216 351 P C 0.517 177.367 177.300 -0.750 0.000 1.150 351 P CA 1.633 64.388 63.100 -0.575 0.000 0.843 351 P CB 0.024 31.426 31.700 -0.497 0.000 0.787 352 F N -5.929 113.864 119.950 -0.262 0.000 2.767 352 F HA 0.249 4.777 4.527 0.002 0.000 0.329 352 F C 0.474 175.947 175.800 -0.544 0.000 0.912 352 F CA -0.388 57.341 58.000 -0.453 0.000 1.115 352 F CB 0.112 38.676 39.000 -0.726 0.000 0.936 352 F HN -0.290 nan 8.300 nan 0.000 0.624 353 Y N 1.783 122.218 120.300 0.223 0.000 2.377 353 Y HA 0.504 5.056 4.550 0.003 0.000 0.339 353 Y C 0.308 176.272 175.900 0.107 0.000 1.011 353 Y CA -1.484 56.700 58.100 0.140 0.000 1.093 353 Y CB 0.995 39.579 38.460 0.208 0.000 1.201 353 Y HN -0.168 nan 8.280 nan 0.000 0.455 354 R N 2.363 122.988 120.500 0.209 0.000 2.407 354 R HA 0.631 4.972 4.340 0.002 0.000 0.303 354 R C -1.303 175.111 176.300 0.190 0.000 0.981 354 R CA -0.733 55.459 56.100 0.154 0.000 0.905 354 R CB 1.696 32.048 30.300 0.087 0.000 1.099 354 R HN 0.754 nan 8.270 nan 0.000 0.459 355 Q N 1.895 121.789 119.800 0.156 0.000 2.389 355 Q HA 0.377 4.718 4.340 0.002 0.000 0.277 355 Q C -1.630 174.332 176.000 -0.064 0.000 1.082 355 Q CA -0.590 55.237 55.803 0.039 0.000 0.810 355 Q CB 2.664 31.297 28.738 -0.175 0.000 1.374 355 Q HN 0.785 nan 8.270 nan 0.000 0.422 356 S N 2.214 117.826 115.700 -0.146 0.000 2.549 356 S HA 0.442 4.913 4.470 0.002 0.000 0.297 356 S C -0.746 173.656 174.600 -0.331 0.000 1.115 356 S CA -0.593 57.555 58.200 -0.087 0.000 1.059 356 S CB 0.589 63.798 63.200 0.016 0.000 1.046 356 S HN 0.799 nan 8.310 nan 0.000 0.506 357 W N 0.652 121.955 121.300 0.005 0.000 3.008 357 W HA 0.397 5.058 4.660 0.002 0.000 0.355 357 W C 1.412 177.922 176.519 -0.014 0.000 1.095 357 W CA -0.515 56.817 57.345 -0.023 0.000 1.738 357 W CB -0.220 29.219 29.460 -0.036 0.000 1.091 357 W HN 1.024 nan 8.180 nan 0.000 0.574 358 G N 1.330 110.224 108.800 0.157 0.000 2.441 358 G HA2 -0.034 3.927 3.960 0.002 0.000 0.298 358 G HA3 -0.034 3.927 3.960 0.002 0.000 0.298 358 G C 1.224 176.191 174.900 0.113 0.000 0.949 358 G CA 0.757 45.921 45.100 0.106 0.000 1.072 358 G HN 1.126 nan 8.290 nan 0.000 0.512 359 G N -1.169 107.708 108.800 0.128 0.000 2.176 359 G HA2 -0.250 3.711 3.960 0.002 0.000 0.253 359 G HA3 -0.250 3.711 3.960 0.002 0.000 0.253 359 G C 0.610 175.556 174.900 0.077 0.000 0.979 359 G CA 0.919 46.070 45.100 0.086 0.000 0.641 359 G HN 1.624 nan 8.290 nan 0.000 0.530 360 M N 1.880 121.555 119.600 0.125 0.000 2.238 360 M HA 0.336 4.818 4.480 0.002 0.000 0.350 360 M C 0.977 177.262 176.300 -0.024 0.000 1.321 360 M CA -0.028 55.321 55.300 0.082 0.000 1.097 360 M CB 0.260 32.972 32.600 0.187 0.000 1.713 360 M HN 0.166 nan 8.290 nan 0.000 0.455 361 K N 3.147 123.513 120.400 -0.056 0.000 2.455 361 K HA 0.152 4.474 4.320 0.002 0.000 0.269 361 K C -0.020 176.452 176.600 -0.213 0.000 0.972 361 K CA 0.083 56.307 56.287 -0.106 0.000 0.938 361 K CB 0.087 32.532 32.500 -0.092 0.000 0.931 361 K HN 0.812 nan 8.250 nan 0.000 0.507 362 A N 0.839 123.535 122.820 -0.206 0.000 2.332 362 A HA 0.218 4.540 4.320 0.002 0.000 0.258 362 A C -0.303 177.124 177.584 -0.262 0.000 1.087 362 A CA -0.535 51.345 52.037 -0.261 0.000 0.802 362 A CB 0.598 19.491 19.000 -0.179 0.000 1.042 362 A HN 0.819 nan 8.150 nan 0.000 0.489 363 C N 1.648 120.773 119.300 -0.292 0.000 2.344 363 C HA 0.632 5.094 4.460 0.002 0.000 0.326 363 C C 0.276 175.128 174.990 -0.230 0.000 1.201 363 C CA -0.359 58.492 59.018 -0.280 0.000 1.410 363 C CB -0.517 27.038 27.740 -0.308 0.000 2.070 363 C HN 0.858 nan 8.230 nan 0.000 0.445 364 T N 8.910 123.355 114.554 -0.182 0.000 2.853 364 T HA 0.229 4.580 4.350 0.002 0.000 0.298 364 T C -2.419 172.215 174.700 -0.110 0.000 0.978 364 T CA 0.117 62.142 62.100 -0.126 0.000 1.152 364 T CB 0.457 69.295 68.868 -0.050 0.000 0.914 364 T HN 0.644 nan 8.240 nan 0.000 0.539 365 P HA 0.316 nan 4.420 nan 0.000 0.271 365 P C -0.589 176.675 177.300 -0.060 0.000 1.216 365 P CA -0.218 62.830 63.100 -0.086 0.000 0.771 365 P CB 0.379 32.036 31.700 -0.072 0.000 0.864 366 I N 4.229 124.779 120.570 -0.034 0.000 2.420 366 I HA 0.314 4.485 4.170 0.002 0.000 0.282 366 I C 0.194 176.382 176.117 0.119 0.000 1.019 366 I CA -0.898 60.400 61.300 -0.003 0.000 1.130 366 I CB 0.802 38.798 38.000 -0.006 0.000 1.262 366 I HN 0.238 nan 8.210 nan 0.000 0.454 367 I N 2.691 123.308 120.570 0.078 0.000 2.607 367 I HA 0.706 4.877 4.170 0.002 0.000 0.305 367 I C 0.034 176.202 176.117 0.085 0.000 0.995 367 I CA 0.163 61.528 61.300 0.108 0.000 1.148 367 I CB 1.828 39.859 38.000 0.053 0.000 1.323 367 I HN 0.272 nan 8.210 nan 0.000 0.461 368 S N 2.033 117.818 115.700 0.141 0.000 2.786 368 S HA 0.871 5.342 4.470 0.002 0.000 0.307 368 S C 0.622 175.203 174.600 -0.033 0.000 1.121 368 S CA 0.002 58.233 58.200 0.051 0.000 0.975 368 S CB 1.079 64.349 63.200 0.116 0.000 1.220 368 S HN 1.468 nan 8.310 nan 0.000 0.550 369 G N 0.348 109.113 108.800 -0.058 0.000 2.846 369 G HA2 0.169 4.130 3.960 0.002 0.000 0.317 369 G HA3 0.169 4.130 3.960 0.002 0.000 0.317 369 G C 0.517 175.308 174.900 -0.183 0.000 1.210 369 G CA 0.059 45.099 45.100 -0.101 0.000 0.972 369 G HN 2.184 nan 8.290 nan 0.000 0.567 370 G N -1.969 106.705 108.800 -0.210 0.000 2.484 370 G HA2 0.458 4.419 3.960 0.002 0.000 0.685 370 G HA3 0.458 4.419 3.960 0.002 0.000 0.685 370 G C -0.430 174.303 174.900 -0.278 0.000 1.294 370 G CA 0.348 45.275 45.100 -0.288 0.000 0.879 370 G HN 1.214 nan 8.290 nan 0.000 0.646 371 M N 0.407 119.828 119.600 -0.298 0.000 2.872 371 M HA 0.477 4.958 4.480 0.002 0.000 0.290 371 M C 0.782 176.932 176.300 -0.251 0.000 1.180 371 M CA -0.946 54.188 55.300 -0.277 0.000 0.839 371 M CB 1.583 34.025 32.600 -0.263 0.000 1.667 371 M HN 0.866 nan 8.290 nan 0.000 0.512 372 N N -0.051 118.511 118.700 -0.230 0.000 2.405 372 N HA 0.474 5.215 4.740 0.002 0.000 0.269 372 N C 0.398 175.874 175.510 -0.056 0.000 1.249 372 N CA -0.275 52.728 53.050 -0.079 0.000 0.974 372 N CB 0.293 38.778 38.487 -0.004 0.000 1.204 372 N HN 0.665 nan 8.380 nan 0.000 0.565 373 A N -0.611 122.227 122.820 0.030 0.000 2.019 373 A HA -0.080 4.242 4.320 0.002 0.000 0.219 373 A C 1.844 179.417 177.584 -0.018 0.000 1.164 373 A CA 1.070 53.123 52.037 0.028 0.000 0.644 373 A CB -0.907 18.139 19.000 0.077 0.000 0.805 373 A HN 0.554 nan 8.150 nan 0.000 0.449 374 L N -0.645 120.530 121.223 -0.080 0.000 2.056 374 L HA -0.059 4.283 4.340 0.002 0.000 0.207 374 L C 2.653 179.534 176.870 0.018 0.000 1.078 374 L CA 1.532 56.344 54.840 -0.046 0.000 0.749 374 L CB -0.660 41.290 42.059 -0.181 0.000 0.901 374 L HN 0.270 nan 8.230 nan 0.000 0.433 375 R N -1.471 118.981 120.500 -0.080 0.000 2.073 375 R HA -0.081 4.261 4.340 0.002 0.000 0.229 375 R C 2.123 178.327 176.300 -0.161 0.000 1.120 375 R CA 0.856 56.885 56.100 -0.120 0.000 0.967 375 R CB -0.515 29.684 30.300 -0.168 0.000 0.862 375 R HN 0.225 nan 8.270 nan 0.000 0.436 376 M N 0.936 120.406 119.600 -0.217 0.000 2.758 376 M HA -0.212 4.270 4.480 0.002 0.000 0.262 376 M C -1.029 174.921 176.300 -0.583 0.000 1.052 376 M CA 2.198 57.233 55.300 -0.441 0.000 1.059 376 M CB -1.641 30.798 32.600 -0.268 0.000 1.265 376 M HN -0.044 nan 8.290 nan 0.000 0.486 377 P HA -0.089 nan 4.420 nan 0.000 0.217 377 P C 1.442 178.705 177.300 -0.062 0.000 1.148 377 P CA 2.071 65.145 63.100 -0.044 0.000 0.828 377 P CB -0.623 31.245 31.700 0.279 0.000 0.783 378 G N -0.706 108.055 108.800 -0.064 0.000 2.459 378 G HA2 -0.308 3.654 3.960 0.002 0.000 0.217 378 G HA3 -0.308 3.654 3.960 0.002 0.000 0.217 378 G C 1.426 176.294 174.900 -0.053 0.000 1.183 378 G CA 0.576 45.656 45.100 -0.033 0.000 0.776 378 G HN 0.237 nan 8.290 nan 0.000 0.552 379 F N 0.860 120.624 119.950 -0.309 0.000 2.069 379 F HA -0.083 4.446 4.527 0.002 0.000 0.298 379 F C 2.415 178.062 175.800 -0.254 0.000 1.113 379 F CA 1.612 59.418 58.000 -0.323 0.000 1.214 379 F CB -0.186 38.533 39.000 -0.467 0.000 0.978 379 F HN 0.108 nan 8.300 nan 0.000 0.474 380 F N 1.127 121.010 119.950 -0.111 0.000 2.069 380 F HA -0.208 4.321 4.527 0.003 0.000 0.298 380 F C 2.569 178.170 175.800 -0.331 0.000 1.113 380 F CA 1.462 59.125 58.000 -0.562 0.000 1.214 380 F CB -1.563 36.564 39.000 -1.456 0.000 0.978 380 F HN 0.004 nan 8.300 nan 0.000 0.474 381 E N 0.252 120.509 120.200 0.095 0.000 2.070 381 E HA -0.255 4.096 4.350 0.002 0.000 0.197 381 E C 2.018 178.696 176.600 0.131 0.000 1.004 381 E CA 1.427 57.997 56.400 0.284 0.000 0.805 381 E CB -0.880 28.990 29.700 0.283 0.000 0.744 381 E HN 0.379 nan 8.360 nan 0.000 0.451 382 N N 0.590 119.294 118.700 0.007 0.000 2.069 382 N HA -0.123 4.619 4.740 0.002 0.000 0.191 382 N C 1.840 177.324 175.510 -0.043 0.000 1.031 382 N CA 0.877 53.898 53.050 -0.049 0.000 0.852 382 N CB -0.229 38.182 38.487 -0.128 0.000 1.018 382 N HN 0.088 nan 8.380 nan 0.000 0.423 383 L N -1.352 119.790 121.223 -0.135 0.000 2.131 383 L HA 0.063 4.405 4.340 0.002 0.000 0.206 383 L C 1.218 178.173 176.870 0.141 0.000 1.087 383 L CA 1.419 56.223 54.840 -0.060 0.000 0.767 383 L CB -0.586 41.323 42.059 -0.251 0.000 0.917 383 L HN 0.557 nan 8.230 nan 0.000 0.441 384 G N 0.512 109.403 108.800 0.152 0.000 2.175 384 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 384 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 384 G C -0.007 175.074 174.900 0.302 0.000 0.982 384 G CA 0.549 45.791 45.100 0.236 0.000 0.641 384 G HN 0.647 nan 8.290 nan 0.000 0.527 385 N N -2.448 116.393 118.700 0.234 0.000 3.116 385 N HA 0.726 5.467 4.740 0.002 0.000 0.244 385 N C -0.123 175.388 175.510 0.003 0.000 1.485 385 N CA 0.028 53.221 53.050 0.238 0.000 0.884 385 N CB 0.801 39.416 38.487 0.214 0.000 1.415 385 N HN 1.003 nan 8.380 nan 0.000 0.524 386 A N -0.401 122.372 122.820 -0.078 0.000 2.616 386 A HA 0.352 4.674 4.320 0.002 0.000 0.294 386 A C -0.415 177.070 177.584 -0.164 0.000 1.091 386 A CA -0.510 51.295 52.037 -0.387 0.000 0.971 386 A CB -0.588 17.808 19.000 -1.007 0.000 1.222 386 A HN 0.536 nan 8.150 nan 0.000 0.521 387 N N 1.418 120.155 118.700 0.062 0.000 3.115 387 N HA 0.224 4.966 4.740 0.002 0.000 0.305 387 N C -0.138 175.433 175.510 0.102 0.000 1.305 387 N CA 0.590 53.782 53.050 0.236 0.000 1.154 387 N CB 0.325 38.991 38.487 0.298 0.000 1.454 387 N HN 0.569 nan 8.380 nan 0.000 0.551 388 V N -2.628 117.303 119.914 0.028 0.000 3.130 388 V HA 0.638 4.759 4.120 0.002 0.000 0.310 388 V C -0.235 175.783 176.094 -0.126 0.000 1.158 388 V CA -1.126 61.160 62.300 -0.023 0.000 1.029 388 V CB 2.313 34.189 31.823 0.087 0.000 1.057 388 V HN -0.049 nan 8.190 nan 0.000 0.436 389 I N 2.698 123.150 120.570 -0.196 0.000 2.354 389 I HA 0.423 4.595 4.170 0.002 0.000 0.292 389 I C -0.481 175.515 176.117 -0.202 0.000 0.989 389 I CA -0.478 60.623 61.300 -0.332 0.000 1.188 389 I CB 1.670 39.295 38.000 -0.624 0.000 1.342 389 I HN 0.482 nan 8.210 nan 0.000 0.457 390 L N 5.624 126.765 121.223 -0.137 0.000 2.275 390 L HA 0.383 4.724 4.340 0.002 0.000 0.288 390 L C -0.126 176.753 176.870 0.016 0.000 1.046 390 L CA 0.001 54.805 54.840 -0.060 0.000 0.805 390 L CB 1.590 43.627 42.059 -0.035 0.000 1.193 390 L HN 0.579 nan 8.230 nan 0.000 0.426 391 T N 4.603 119.167 114.554 0.018 0.000 3.253 391 T HA 0.493 4.844 4.350 0.002 0.000 0.391 391 T C -0.051 174.664 174.700 0.025 0.000 1.527 391 T CA -0.316 61.822 62.100 0.063 0.000 1.268 391 T CB 0.503 69.404 68.868 0.054 0.000 1.126 391 T HN 0.655 nan 8.240 nan 0.000 0.620 392 A N 2.178 125.056 122.820 0.096 0.000 2.303 392 A HA 0.836 5.158 4.320 0.002 0.000 0.317 392 A C 0.855 178.454 177.584 0.024 0.000 1.149 392 A CA -0.609 51.403 52.037 -0.042 0.000 0.822 392 A CB 0.613 19.428 19.000 -0.309 0.000 1.131 392 A HN 0.732 nan 8.150 nan 0.000 0.493 393 G N 0.062 108.796 108.800 -0.111 0.000 2.569 393 G HA2 0.404 4.366 3.960 0.002 0.000 0.249 393 G HA3 0.404 4.366 3.960 0.002 0.000 0.249 393 G C 1.025 175.895 174.900 -0.051 0.000 1.216 393 G CA 0.077 45.148 45.100 -0.048 0.000 0.845 393 G HN 1.277 nan 8.290 nan 0.000 0.568 394 G N -0.237 108.630 108.800 0.112 0.000 2.586 394 G HA2 0.058 4.020 3.960 0.002 0.000 0.215 394 G HA3 0.058 4.020 3.960 0.002 0.000 0.215 394 G C 1.480 176.458 174.900 0.131 0.000 1.128 394 G CA 1.176 46.430 45.100 0.256 0.000 0.774 394 G HN 0.881 nan 8.290 nan 0.000 0.543 395 G N 0.677 109.469 108.800 -0.013 0.000 2.430 395 G HA2 0.159 4.120 3.960 0.002 0.000 0.216 395 G HA3 0.159 4.120 3.960 0.002 0.000 0.216 395 G C 1.849 176.697 174.900 -0.088 0.000 1.146 395 G CA 1.077 46.162 45.100 -0.026 0.000 0.793 395 G HN 0.506 nan 8.290 nan 0.000 0.537 396 A N 0.036 122.663 122.820 -0.323 0.000 2.119 396 A HA 0.352 4.673 4.320 0.002 0.000 0.217 396 A C 1.616 178.945 177.584 -0.424 0.000 1.153 396 A CA 0.463 52.211 52.037 -0.483 0.000 0.692 396 A CB -0.352 18.210 19.000 -0.730 0.000 0.799 396 A HN 0.378 nan 8.150 nan 0.000 0.458 397 F N -0.412 119.622 119.950 0.139 0.000 2.653 397 F HA 0.274 4.803 4.527 0.003 0.000 0.304 397 F C 1.515 177.417 175.800 0.170 0.000 1.092 397 F CA -0.248 57.844 58.000 0.153 0.000 1.279 397 F CB 0.358 39.457 39.000 0.164 0.000 1.044 397 F HN 0.195 nan 8.300 nan 0.000 0.564 398 G N 1.429 110.406 108.800 0.295 0.000 2.428 398 G HA2 0.144 4.105 3.960 0.002 0.000 0.293 398 G HA3 0.144 4.105 3.960 0.002 0.000 0.293 398 G C -0.913 174.122 174.900 0.226 0.000 1.059 398 G CA 0.284 45.539 45.100 0.258 0.000 1.194 398 G HN 0.337 nan 8.290 nan 0.000 0.435 399 H N 2.907 121.995 119.070 0.029 0.000 2.974 399 H HA 0.095 4.652 4.556 0.002 0.000 0.366 399 H C 1.376 176.658 175.328 -0.077 0.000 1.155 399 H CA -0.755 55.239 56.048 -0.090 0.000 1.186 399 H CB 1.786 31.543 29.762 -0.008 0.000 1.799 399 H HN 0.391 nan 8.280 nan 0.000 0.541 400 I N 0.145 120.530 120.570 -0.309 0.000 2.502 400 I HA -0.159 4.013 4.170 0.002 0.000 0.258 400 I C 0.332 176.494 176.117 0.075 0.000 1.172 400 I CA 1.636 62.862 61.300 -0.124 0.000 1.430 400 I CB 0.062 37.931 38.000 -0.218 0.000 1.086 400 I HN 0.325 nan 8.210 nan 0.000 0.440 401 D N 1.138 121.730 120.400 0.321 0.000 2.379 401 D HA 0.307 4.948 4.640 0.002 0.000 0.208 401 D C 1.131 177.506 176.300 0.126 0.000 1.065 401 D CA 0.980 55.095 54.000 0.191 0.000 0.848 401 D CB 1.051 41.956 40.800 0.176 0.000 0.949 401 D HN 0.624 nan 8.370 nan 0.000 0.509 402 G N 1.520 110.420 108.800 0.165 0.000 2.331 402 G HA2 -0.136 3.826 3.960 0.002 0.000 0.479 402 G HA3 -0.136 3.826 3.960 0.002 0.000 0.479 402 G C -2.544 172.406 174.900 0.082 0.000 1.262 402 G CA -0.633 44.522 45.100 0.093 0.000 1.029 402 G HN -0.201 nan 8.290 nan 0.000 0.487 403 P HA 0.254 nan 4.420 nan 0.000 0.245 403 P C 1.694 178.930 177.300 -0.107 0.000 1.203 403 P CA 0.686 63.821 63.100 0.058 0.000 0.792 403 P CB 0.559 32.321 31.700 0.103 0.000 0.997 404 V N 0.624 120.452 119.914 -0.144 0.000 2.346 404 V HA -0.127 3.994 4.120 0.002 0.000 0.244 404 V C 2.580 178.549 176.094 -0.208 0.000 1.037 404 V CA 2.175 64.344 62.300 -0.218 0.000 1.029 404 V CB -1.368 30.354 31.823 -0.167 0.000 0.663 404 V HN 0.073 nan 8.190 nan 0.000 0.454 405 A N 0.281 122.974 122.820 -0.211 0.000 1.902 405 A HA -0.095 4.226 4.320 0.002 0.000 0.217 405 A C 2.387 179.681 177.584 -0.484 0.000 1.181 405 A CA 1.951 53.780 52.037 -0.347 0.000 0.623 405 A CB -1.288 17.460 19.000 -0.421 0.000 0.818 405 A HN 0.536 nan 8.150 nan 0.000 0.443 406 G N -0.477 108.099 108.800 -0.373 0.000 2.440 406 G HA2 -0.044 3.918 3.960 0.002 0.000 0.218 406 G HA3 -0.044 3.918 3.960 0.002 0.000 0.218 406 G C 1.691 176.668 174.900 0.129 0.000 1.154 406 G CA 1.532 46.598 45.100 -0.056 0.000 0.767 406 G HN 0.853 nan 8.290 nan 0.000 0.552 407 A N 0.193 123.039 122.820 0.044 0.000 2.016 407 A HA 0.158 4.480 4.320 0.002 0.000 0.217 407 A C 2.418 180.020 177.584 0.029 0.000 1.162 407 A CA 1.128 53.194 52.037 0.049 0.000 0.662 407 A CB -0.232 18.527 19.000 -0.402 0.000 0.812 407 A HN 0.341 nan 8.150 nan 0.000 0.450 408 R N 0.132 120.608 120.500 -0.040 0.000 2.075 408 R HA -0.107 4.234 4.340 0.002 0.000 0.232 408 R C 2.664 179.001 176.300 0.062 0.000 1.126 408 R CA 1.572 57.671 56.100 -0.002 0.000 0.963 408 R CB -0.401 29.876 30.300 -0.038 0.000 0.858 408 R HN 0.685 nan 8.270 nan 0.000 0.435 409 S N 0.940 116.670 115.700 0.049 0.000 2.370 409 S HA -0.136 4.336 4.470 0.002 0.000 0.226 409 S C 1.965 176.658 174.600 0.154 0.000 1.033 409 S CA 0.986 59.250 58.200 0.106 0.000 1.011 409 S CB -0.192 63.071 63.200 0.106 0.000 0.852 409 S HN 0.071 nan 8.310 nan 0.000 0.457 410 L N 1.872 123.200 121.223 0.175 0.000 2.027 410 L HA 0.162 4.503 4.340 0.002 0.000 0.206 410 L C 2.881 179.914 176.870 0.272 0.000 1.074 410 L CA 1.904 56.870 54.840 0.209 0.000 0.745 410 L CB -1.261 40.933 42.059 0.225 0.000 0.898 410 L HN 0.408 nan 8.230 nan 0.000 0.433 411 R N -0.639 120.014 120.500 0.255 0.000 2.080 411 R HA -0.203 4.138 4.340 0.002 0.000 0.236 411 R C 2.291 178.762 176.300 0.286 0.000 1.137 411 R CA 1.661 57.959 56.100 0.330 0.000 0.943 411 R CB -0.167 30.283 30.300 0.249 0.000 0.846 411 R HN 0.420 nan 8.270 nan 0.000 0.431 412 Q N -0.531 119.372 119.800 0.172 0.000 2.135 412 Q HA -0.142 4.200 4.340 0.002 0.000 0.204 412 Q C 2.088 178.131 176.000 0.072 0.000 0.981 412 Q CA 1.720 57.597 55.803 0.123 0.000 0.856 412 Q CB -0.096 28.740 28.738 0.163 0.000 0.902 412 Q HN 0.490 nan 8.270 nan 0.000 0.425 413 A N 0.088 123.009 122.820 0.167 0.000 1.930 413 A HA -0.188 4.133 4.320 0.002 0.000 0.217 413 A C 1.696 179.443 177.584 0.271 0.000 1.175 413 A CA 1.247 53.402 52.037 0.196 0.000 0.627 413 A CB -0.875 18.253 19.000 0.214 0.000 0.815 413 A HN 0.695 nan 8.150 nan 0.000 0.443 414 W N 0.656 122.078 121.300 0.202 0.000 2.378 414 W HA -0.152 4.509 4.660 0.002 0.000 0.313 414 W C 2.096 178.661 176.519 0.075 0.000 1.197 414 W CA 1.875 59.325 57.345 0.174 0.000 1.304 414 W CB -0.696 28.775 29.460 0.019 0.000 1.148 414 W HN 0.404 nan 8.180 nan 0.000 0.494 415 Q N 0.477 119.843 119.800 -0.723 0.000 2.077 415 Q HA -0.224 4.118 4.340 0.002 0.000 0.206 415 Q C 2.518 178.010 176.000 -0.847 0.000 0.989 415 Q CA 2.567 57.743 55.803 -1.044 0.000 0.853 415 Q CB -0.832 27.457 28.738 -0.748 0.000 0.907 415 Q HN 0.411 nan 8.270 nan 0.000 0.418 416 A N -0.008 122.286 122.820 -0.877 0.000 1.902 416 A HA -0.213 4.109 4.320 0.002 0.000 0.217 416 A C 1.736 179.162 177.584 -0.263 0.000 1.181 416 A CA 1.331 52.934 52.037 -0.724 0.000 0.623 416 A CB -1.095 17.564 19.000 -0.569 0.000 0.818 416 A HN 0.676 nan 8.150 nan 0.000 0.443 417 W N 1.798 122.953 121.300 -0.241 0.000 2.335 417 W HA -0.315 4.347 4.660 0.002 0.000 0.311 417 W C 2.417 178.843 176.519 -0.155 0.000 1.213 417 W CA 2.679 59.980 57.345 -0.073 0.000 1.274 417 W CB -0.106 29.445 29.460 0.152 0.000 1.148 417 W HN 0.440 nan 8.180 nan 0.000 0.498 418 R N -0.050 120.270 120.500 -0.301 0.000 2.115 418 R HA -0.069 4.273 4.340 0.002 0.000 0.226 418 R C 1.465 177.497 176.300 -0.446 0.000 1.100 418 R CA 2.096 57.908 56.100 -0.481 0.000 0.980 418 R CB -1.256 28.847 30.300 -0.328 0.000 0.875 418 R HN 0.063 nan 8.270 nan 0.000 0.445 419 D N 0.340 120.502 120.400 -0.396 0.000 2.277 419 D HA 0.070 4.711 4.640 0.002 0.000 0.208 419 D C 0.874 177.026 176.300 -0.246 0.000 0.962 419 D CA 1.417 55.249 54.000 -0.280 0.000 0.865 419 D CB 0.050 40.719 40.800 -0.218 0.000 0.939 419 D HN 0.541 nan 8.370 nan 0.000 0.510 420 G N 0.703 109.325 108.800 -0.296 0.000 2.182 420 G HA2 -0.244 3.718 3.960 0.002 0.000 0.248 420 G HA3 -0.244 3.718 3.960 0.002 0.000 0.248 420 G C 0.135 174.965 174.900 -0.117 0.000 1.042 420 G CA 0.204 45.161 45.100 -0.239 0.000 0.775 420 G HN 0.269 nan 8.290 nan 0.000 0.501 421 V N 0.787 120.646 119.914 -0.093 0.000 2.612 421 V HA 0.606 4.727 4.120 0.002 0.000 0.301 421 V C -1.644 174.473 176.094 0.040 0.000 1.046 421 V CA -1.693 60.605 62.300 -0.003 0.000 0.946 421 V CB 1.904 33.750 31.823 0.037 0.000 1.003 421 V HN 0.195 nan 8.190 nan 0.000 0.459 422 P HA 0.240 nan 4.420 nan 0.000 0.280 422 P C 0.907 178.311 177.300 0.174 0.000 1.244 422 P CA -0.138 63.049 63.100 0.144 0.000 0.784 422 P CB 1.069 32.849 31.700 0.132 0.000 0.913 423 V N 3.236 123.273 119.914 0.206 0.000 2.250 423 V HA -0.279 3.842 4.120 0.002 0.000 0.250 423 V C 2.249 178.427 176.094 0.139 0.000 1.060 423 V CA 1.905 64.319 62.300 0.190 0.000 1.030 423 V CB -1.012 30.897 31.823 0.143 0.000 0.643 423 V HN 0.508 nan 8.190 nan 0.000 0.445 424 L N 0.031 121.260 121.223 0.011 0.000 2.089 424 L HA -0.245 4.096 4.340 0.002 0.000 0.213 424 L C 1.966 178.832 176.870 -0.006 0.000 1.079 424 L CA 2.204 56.985 54.840 -0.098 0.000 0.758 424 L CB -0.976 41.034 42.059 -0.083 0.000 0.891 424 L HN 0.413 nan 8.230 nan 0.000 0.433 425 D N -3.101 117.342 120.400 0.072 0.000 2.213 425 D HA -0.157 4.484 4.640 0.002 0.000 0.205 425 D C 1.978 178.348 176.300 0.116 0.000 0.961 425 D CA 0.764 54.810 54.000 0.077 0.000 0.853 425 D CB -0.096 40.755 40.800 0.085 0.000 0.967 425 D HN 0.365 nan 8.370 nan 0.000 0.496 426 Y N 1.106 121.449 120.300 0.072 0.000 2.286 426 Y HA -0.008 4.544 4.550 0.002 0.000 0.293 426 Y C 2.266 178.281 175.900 0.191 0.000 1.124 426 Y CA 1.162 59.351 58.100 0.149 0.000 1.178 426 Y CB -0.005 38.533 38.460 0.129 0.000 1.010 426 Y HN -0.055 nan 8.280 nan 0.000 0.536 427 A N 0.549 123.505 122.820 0.226 0.000 1.908 427 A HA -0.213 4.108 4.320 0.002 0.000 0.218 427 A C 2.247 179.857 177.584 0.042 0.000 1.181 427 A CA 1.793 53.930 52.037 0.166 0.000 0.627 427 A CB -0.588 18.483 19.000 0.120 0.000 0.818 427 A HN 0.467 nan 8.150 nan 0.000 0.445 428 R N -0.509 119.980 120.500 -0.018 0.000 2.096 428 R HA -0.105 4.236 4.340 0.002 0.000 0.235 428 R C 1.492 177.727 176.300 -0.109 0.000 1.127 428 R CA 1.505 57.572 56.100 -0.054 0.000 0.968 428 R CB -0.204 30.064 30.300 -0.054 0.000 0.861 428 R HN 0.632 nan 8.270 nan 0.000 0.440 429 E N -0.614 119.469 120.200 -0.196 0.000 2.479 429 E HA -0.005 4.347 4.350 0.002 0.000 0.193 429 E C -0.559 175.603 176.600 -0.730 0.000 1.049 429 E CA 0.172 56.335 56.400 -0.396 0.000 0.870 429 E CB 0.365 29.789 29.700 -0.459 0.000 0.944 429 E HN 0.393 nan 8.360 nan 0.000 0.492 430 H N -0.162 118.817 119.070 -0.151 0.000 2.854 430 H HA 0.131 4.688 4.556 0.002 0.000 0.275 430 H C 0.604 175.937 175.328 0.009 0.000 1.198 430 H CA -0.361 55.630 56.048 -0.094 0.000 1.489 430 H CB 1.179 30.872 29.762 -0.115 0.000 1.519 430 H HN -0.130 nan 8.280 nan 0.000 0.503 431 K N 1.902 122.344 120.400 0.071 0.000 2.034 431 K HA -0.261 4.060 4.320 0.002 0.000 0.214 431 K C 0.860 177.546 176.600 0.143 0.000 1.051 431 K CA 2.189 58.527 56.287 0.085 0.000 0.931 431 K CB 0.319 32.849 32.500 0.050 0.000 0.715 431 K HN 0.510 nan 8.250 nan 0.000 0.446 432 E N 0.680 120.963 120.200 0.139 0.000 2.110 432 E HA -0.179 4.173 4.350 0.002 0.000 0.193 432 E C 1.779 178.519 176.600 0.233 0.000 0.988 432 E CA 0.853 57.330 56.400 0.129 0.000 0.804 432 E CB -0.225 29.464 29.700 -0.019 0.000 0.745 432 E HN 0.229 nan 8.360 nan 0.000 0.458 433 L N 0.611 121.974 121.223 0.233 0.000 2.027 433 L HA 0.023 4.364 4.340 0.002 0.000 0.206 433 L C 2.084 179.159 176.870 0.341 0.000 1.074 433 L CA 1.970 56.971 54.840 0.268 0.000 0.745 433 L CB -0.939 41.304 42.059 0.307 0.000 0.898 433 L HN 0.121 nan 8.230 nan 0.000 0.433 434 A N -0.646 122.361 122.820 0.312 0.000 1.972 434 A HA -0.173 4.148 4.320 0.002 0.000 0.219 434 A C 2.349 180.099 177.584 0.278 0.000 1.169 434 A CA 1.392 53.616 52.037 0.311 0.000 0.635 434 A CB -0.508 18.589 19.000 0.162 0.000 0.810 434 A HN 0.476 nan 8.150 nan 0.000 0.446 435 R N -0.705 119.926 120.500 0.218 0.000 2.235 435 R HA 0.054 4.395 4.340 0.002 0.000 0.213 435 R C 2.179 178.395 176.300 -0.140 0.000 1.059 435 R CA 0.882 57.043 56.100 0.101 0.000 0.997 435 R CB -0.287 30.126 30.300 0.189 0.000 0.884 435 R HN 0.520 nan 8.270 nan 0.000 0.462 436 A N 0.229 123.050 122.820 0.001 0.000 2.016 436 A HA -0.053 4.268 4.320 0.002 0.000 0.217 436 A C 1.688 179.084 177.584 -0.313 0.000 1.162 436 A CA 0.615 52.535 52.037 -0.195 0.000 0.662 436 A CB -0.321 18.722 19.000 0.072 0.000 0.812 436 A HN 0.124 nan 8.150 nan 0.000 0.450 437 F N 0.654 120.448 119.950 -0.260 0.000 2.075 437 F HA -0.137 4.392 4.527 0.002 0.000 0.297 437 F C 2.422 177.783 175.800 -0.731 0.000 1.113 437 F CA 2.084 59.756 58.000 -0.546 0.000 1.218 437 F CB -0.200 38.482 39.000 -0.530 0.000 0.984 437 F HN 0.301 nan 8.300 nan 0.000 0.472 438 E N -1.013 119.080 120.200 -0.179 0.000 2.347 438 E HA -0.100 4.252 4.350 0.002 0.000 0.196 438 E C 2.165 178.666 176.600 -0.164 0.000 1.008 438 E CA 0.936 57.334 56.400 -0.003 0.000 0.852 438 E CB -0.160 29.623 29.700 0.138 0.000 0.783 438 E HN 0.244 nan 8.360 nan 0.000 0.505 439 S N 0.080 115.541 115.700 -0.397 0.000 2.436 439 S HA 0.016 4.488 4.470 0.002 0.000 0.228 439 S C 0.355 174.465 174.600 -0.817 0.000 1.014 439 S CA 0.703 58.484 58.200 -0.699 0.000 0.950 439 S CB 0.140 62.689 63.200 -1.085 0.000 0.784 439 S HN 0.159 nan 8.310 nan 0.000 0.504 440 F N 0.432 120.280 119.950 -0.170 0.000 2.769 440 F HA 0.355 4.883 4.527 0.003 0.000 0.358 440 F C -2.364 173.335 175.800 -0.167 0.000 1.285 440 F CA -1.990 55.925 58.000 -0.142 0.000 1.199 440 F CB 1.508 40.414 39.000 -0.155 0.000 1.558 440 F HN -0.060 nan 8.300 nan 0.000 0.583 441 P HA -0.067 nan 4.420 nan 0.000 0.217 441 P C 0.967 178.380 177.300 0.188 0.000 1.150 441 P CA 0.998 64.182 63.100 0.141 0.000 0.832 441 P CB 0.370 32.226 31.700 0.260 0.000 0.787 442 G N -0.699 108.191 108.800 0.150 0.000 2.741 442 G HA2 0.387 4.348 3.960 0.002 0.000 0.336 442 G HA3 0.387 4.348 3.960 0.002 0.000 0.336 442 G C -0.390 174.555 174.900 0.075 0.000 1.022 442 G CA 0.071 45.248 45.100 0.127 0.000 1.193 442 G HN -0.041 nan 8.290 nan 0.000 0.455 443 D N 0.859 121.295 120.400 0.059 0.000 2.946 443 D HA -0.143 4.498 4.640 0.002 0.000 0.680 443 D C 2.092 178.410 176.300 0.030 0.000 0.332 443 D CA 0.771 54.775 54.000 0.008 0.000 1.142 443 D CB -0.819 39.962 40.800 -0.033 0.000 1.287 443 D HN 0.418 nan 8.370 nan 0.000 0.305 444 A N 1.088 123.890 122.820 -0.030 0.000 1.835 444 A HA -0.125 4.197 4.320 0.002 0.000 0.215 444 A C 1.570 179.284 177.584 0.216 0.000 1.199 444 A CA 2.835 54.821 52.037 -0.085 0.000 0.615 444 A CB -0.954 17.552 19.000 -0.822 0.000 0.838 444 A HN 0.463 nan 8.150 nan 0.000 0.444 445 D N -1.113 119.500 120.400 0.354 0.000 2.392 445 D HA -0.074 4.567 4.640 0.002 0.000 0.228 445 D C 1.602 178.080 176.300 0.296 0.000 1.003 445 D CA 1.200 55.533 54.000 0.555 0.000 0.917 445 D CB -0.166 41.008 40.800 0.622 0.000 0.890 445 D HN 0.642 nan 8.370 nan 0.000 0.532 446 Q N -0.579 119.340 119.800 0.198 0.000 2.388 446 Q HA 0.280 4.622 4.340 0.002 0.000 0.204 446 Q C 2.114 178.146 176.000 0.054 0.000 0.946 446 Q CA 0.283 56.148 55.803 0.104 0.000 0.880 446 Q CB 0.347 29.120 28.738 0.058 0.000 0.997 446 Q HN 0.298 nan 8.270 nan 0.000 0.552 447 I N -0.752 119.831 120.570 0.022 0.000 2.400 447 I HA -0.108 4.063 4.170 0.002 0.000 0.248 447 I C 0.094 176.056 176.117 -0.259 0.000 1.109 447 I CA 0.927 62.111 61.300 -0.194 0.000 1.425 447 I CB 0.320 38.115 38.000 -0.342 0.000 1.094 447 I HN 0.145 nan 8.210 nan 0.000 0.425 448 Y N -0.189 120.239 120.300 0.214 0.000 2.584 448 Y HA 0.341 4.893 4.550 0.003 0.000 0.358 448 Y C -1.960 174.125 175.900 0.309 0.000 1.028 448 Y CA -2.163 56.093 58.100 0.259 0.000 1.148 448 Y CB -0.140 38.524 38.460 0.340 0.000 1.126 448 Y HN -0.102 nan 8.280 nan 0.000 0.658 449 P HA -0.340 nan 4.420 nan 0.000 0.214 449 P C 1.993 179.471 177.300 0.297 0.000 1.099 449 P CA 3.006 66.281 63.100 0.292 0.000 0.976 449 P CB 0.087 31.888 31.700 0.168 0.000 0.774 450 G N -0.225 108.695 108.800 0.200 0.000 2.766 450 G HA2 -0.362 3.600 3.960 0.002 0.000 0.222 450 G HA3 -0.362 3.600 3.960 0.002 0.000 0.222 450 G C 1.272 176.212 174.900 0.067 0.000 1.225 450 G CA 2.322 47.485 45.100 0.106 0.000 0.784 450 G HN 0.567 nan 8.290 nan 0.000 0.631 451 W N 1.469 122.759 121.300 -0.015 0.000 2.049 451 W HA -0.453 4.208 4.660 0.002 0.000 0.351 451 W C 2.073 178.524 176.519 -0.113 0.000 1.746 451 W CA 2.672 59.932 57.345 -0.142 0.000 1.964 451 W CB -1.434 27.974 29.460 -0.087 0.000 0.930 451 W HN 0.332 nan 8.180 nan 0.000 0.464 452 R N 1.339 121.197 120.500 -1.069 0.000 2.148 452 R HA -0.242 4.100 4.340 0.002 0.000 0.230 452 R C 2.243 178.275 176.300 -0.446 0.000 1.120 452 R CA 2.269 57.730 56.100 -1.065 0.000 0.902 452 R CB -1.581 28.167 30.300 -0.921 0.000 0.839 452 R HN 0.399 nan 8.270 nan 0.000 0.431 453 K N 1.211 121.425 120.400 -0.311 0.000 1.987 453 K HA -0.153 4.168 4.320 0.002 0.000 0.216 453 K C 2.056 178.579 176.600 -0.129 0.000 1.051 453 K CA 2.055 58.239 56.287 -0.172 0.000 0.942 453 K CB -0.555 31.874 32.500 -0.118 0.000 0.722 453 K HN 0.193 nan 8.250 nan 0.000 0.444 454 A N 0.877 123.634 122.820 -0.104 0.000 1.971 454 A HA -0.188 4.133 4.320 0.002 0.000 0.222 454 A C 2.165 179.707 177.584 -0.071 0.000 1.182 454 A CA 1.962 53.961 52.037 -0.063 0.000 0.649 454 A CB -0.389 18.596 19.000 -0.025 0.000 0.818 454 A HN 0.392 nan 8.150 nan 0.000 0.458 455 L N -2.408 118.763 121.223 -0.086 0.000 2.638 455 L HA 0.324 4.666 4.340 0.002 0.000 0.232 455 L C 1.875 178.711 176.870 -0.057 0.000 1.099 455 L CA 1.178 55.980 54.840 -0.064 0.000 0.883 455 L CB -0.002 42.035 42.059 -0.037 0.000 1.136 455 L HN 0.585 nan 8.230 nan 0.000 0.492 456 G N -0.419 108.327 108.800 -0.090 0.000 2.238 456 G HA2 -0.323 3.638 3.960 0.002 0.000 0.270 456 G HA3 -0.323 3.638 3.960 0.002 0.000 0.270 456 G C 0.771 175.630 174.900 -0.068 0.000 0.977 456 G CA 0.716 45.767 45.100 -0.081 0.000 0.639 456 G HN 0.246 nan 8.290 nan 0.000 0.544 457 V N 0.000 119.884 119.914 -0.050 0.000 2.409 457 V HA 0.000 4.121 4.120 0.002 0.000 0.244 457 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 457 V CB 0.000 31.889 31.823 0.110 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556