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 3l1r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVGPRVIVVG AGMSGISAAK RLSEAGITDL LILEATDHIG GRMHKTNFAG DATA SEQUENCE INVELGANWV EGVNGGKMNP IWPIVNSTLK LRNFRSDFDY LAQNVYKEDG DATA SEQUENCE GVYDEDYVQK RIELADSVEE MGEKLSATLH ASGRDDMSIL AMQRLNEHQP DATA SEQUENCE NGPATPVDMV VDYYKFDYEF AEPPRVTSLQ NTVPLATFSD FGDDVYFVAD DATA SEQUENCE QRGYEAVVYY LAGQYLKTDD KSGKIVDPRL QLNKVVREIK YSPGGVTVKT DATA SEQUENCE EDNSVYSADY VMVSASLGVL QSDLIQFKPK LPTWKVRAIY QFDMAVYTMI DATA SEQUENCE FLKFPRKFWP EGKGREFFLY ASSRRGYYGV WQEFEKQYPD ANVLLVTVTD DATA SEQUENCE EESRRIEQQS DEQTKAEIMQ VLRKMFPGKD VPDATDILVP RWWSDRFYKG DATA SEQUENCE TFSNWPVGVN RYEYDQLRAP VGRVYFTGEH TSEHYNGYVH GAYLSGIDSA DATA SEQUENCE EILINcAQKK McKYHVQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 V N 1.799 121.715 119.914 0.004 0.000 2.610 3 V HA 0.787 4.908 4.120 0.001 0.000 0.298 3 V C 0.388 176.485 176.094 0.006 0.000 1.067 3 V CA 0.350 62.652 62.300 0.004 0.000 0.894 3 V CB 0.748 32.573 31.823 0.003 0.000 1.015 3 V HN 1.365 nan 8.190 nan 0.000 0.432 4 G N 6.184 114.989 108.800 0.008 0.000 2.315 4 G HA2 0.158 4.118 3.960 0.001 0.000 0.296 4 G HA3 0.158 4.118 3.960 0.001 0.000 0.296 4 G C -3.195 171.716 174.900 0.017 0.000 1.289 4 G CA -0.465 44.642 45.100 0.013 0.000 0.996 4 G HN 0.634 nan 8.290 nan 0.000 0.487 5 P HA 0.425 nan 4.420 nan 0.000 0.269 5 P C -0.543 176.781 177.300 0.039 0.000 1.215 5 P CA -0.093 63.035 63.100 0.047 0.000 0.780 5 P CB 0.924 32.710 31.700 0.143 0.000 0.898 6 R N 1.223 121.732 120.500 0.015 0.000 2.387 6 R HA 0.507 4.848 4.340 0.001 0.000 0.314 6 R C -1.153 175.169 176.300 0.036 0.000 0.958 6 R CA -0.718 55.391 56.100 0.014 0.000 0.846 6 R CB 1.052 31.350 30.300 -0.004 0.000 1.147 6 R HN 0.250 nan 8.270 nan 0.000 0.447 7 V N 6.419 126.358 119.914 0.042 0.000 2.495 7 V HA 0.420 4.541 4.120 0.001 0.000 0.298 7 V C -0.009 176.080 176.094 -0.008 0.000 1.031 7 V CA -0.740 61.590 62.300 0.051 0.000 0.871 7 V CB 1.871 33.714 31.823 0.033 0.000 0.988 7 V HN 0.701 nan 8.190 nan 0.000 0.432 8 I N 4.674 125.233 120.570 -0.018 0.000 2.321 8 I HA 0.352 4.522 4.170 0.001 0.000 0.291 8 I C -0.369 175.705 176.117 -0.072 0.000 0.998 8 I CA -0.567 60.691 61.300 -0.069 0.000 1.227 8 I CB 1.737 39.687 38.000 -0.085 0.000 1.368 8 I HN 0.285 nan 8.210 nan 0.000 0.466 9 V N 7.658 127.520 119.914 -0.088 0.000 2.364 9 V HA 0.183 4.303 4.120 0.001 0.000 0.272 9 V C 0.212 176.242 176.094 -0.106 0.000 1.036 9 V CA -0.679 61.569 62.300 -0.087 0.000 0.880 9 V CB 1.404 33.185 31.823 -0.071 0.000 0.991 9 V HN 0.372 nan 8.190 nan 0.000 0.460 10 V N 5.101 124.953 119.914 -0.104 0.000 2.389 10 V HA 0.712 4.833 4.120 0.001 0.000 0.264 10 V C 0.809 176.838 176.094 -0.108 0.000 1.049 10 V CA 0.571 62.801 62.300 -0.117 0.000 0.932 10 V CB 0.154 31.910 31.823 -0.111 0.000 1.011 10 V HN 1.280 nan 8.190 nan 0.000 0.475 11 G N 4.228 112.948 108.800 -0.133 0.000 3.055 11 G HA2 0.255 4.216 3.960 0.001 0.000 0.686 11 G HA3 0.255 4.216 3.960 0.001 0.000 0.686 11 G C -0.144 174.697 174.900 -0.097 0.000 1.087 11 G CA -0.332 44.689 45.100 -0.131 0.000 0.779 11 G HN 1.508 nan 8.290 nan 0.000 0.599 12 A N 1.861 124.616 122.820 -0.109 0.000 3.003 12 A HA 0.774 5.094 4.320 0.001 0.000 0.301 12 A C 1.429 178.974 177.584 -0.065 0.000 1.280 12 A CA 1.120 53.104 52.037 -0.089 0.000 0.973 12 A CB -0.301 18.627 19.000 -0.119 0.000 1.110 12 A HN 2.167 nan 8.150 nan 0.000 0.590 13 G N -0.892 107.895 108.800 -0.022 0.000 2.516 13 G HA2 0.317 4.277 3.960 0.001 0.000 0.276 13 G HA3 0.317 4.277 3.960 0.001 0.000 0.276 13 G C 0.956 175.868 174.900 0.020 0.000 1.390 13 G CA 0.269 45.384 45.100 0.025 0.000 1.050 13 G HN 0.352 nan 8.290 nan 0.000 0.519 14 M N 0.522 120.146 119.600 0.040 0.000 2.065 14 M HA -0.144 4.336 4.480 0.001 0.000 0.259 14 M C 2.724 179.060 176.300 0.060 0.000 1.071 14 M CA 2.895 58.229 55.300 0.057 0.000 1.109 14 M CB -0.873 31.762 32.600 0.058 0.000 1.313 14 M HN 0.562 nan 8.290 nan 0.000 0.408 15 S N -0.689 115.030 115.700 0.031 0.000 2.383 15 S HA 0.014 4.484 4.470 0.001 0.000 0.227 15 S C 2.191 176.771 174.600 -0.032 0.000 1.026 15 S CA 1.013 59.205 58.200 -0.013 0.000 0.981 15 S CB -1.816 61.362 63.200 -0.038 0.000 0.818 15 S HN 0.628 nan 8.310 nan 0.000 0.472 16 G N 2.534 111.324 108.800 -0.018 0.000 2.459 16 G HA2 -0.111 3.849 3.960 0.001 0.000 0.217 16 G HA3 -0.111 3.849 3.960 0.001 0.000 0.217 16 G C 1.406 176.301 174.900 -0.009 0.000 1.183 16 G CA 1.073 46.157 45.100 -0.028 0.000 0.776 16 G HN 0.456 nan 8.290 nan 0.000 0.552 17 I N 1.141 121.725 120.570 0.023 0.000 2.179 17 I HA -0.135 4.036 4.170 0.001 0.000 0.242 17 I C 2.980 179.143 176.117 0.078 0.000 1.088 17 I CA 1.611 62.969 61.300 0.096 0.000 1.357 17 I CB -1.045 37.000 38.000 0.075 0.000 1.051 17 I HN 0.271 nan 8.210 nan 0.000 0.409 18 S N 0.675 116.390 115.700 0.026 0.000 2.359 18 S HA -0.189 4.282 4.470 0.001 0.000 0.224 18 S C 2.274 176.774 174.600 -0.167 0.000 1.035 18 S CA 1.716 59.882 58.200 -0.058 0.000 1.018 18 S CB -0.215 62.916 63.200 -0.116 0.000 0.876 18 S HN 0.474 nan 8.310 nan 0.000 0.448 19 A N 1.488 124.221 122.820 -0.145 0.000 1.883 19 A HA 0.094 4.415 4.320 0.001 0.000 0.217 19 A C 2.502 179.964 177.584 -0.204 0.000 1.186 19 A CA 2.149 54.086 52.037 -0.168 0.000 0.624 19 A CB -1.504 17.416 19.000 -0.132 0.000 0.822 19 A HN 0.830 nan 8.150 nan 0.000 0.444 20 A N -0.470 122.242 122.820 -0.180 0.000 1.933 20 A HA -0.155 4.166 4.320 0.001 0.000 0.218 20 A C 2.114 179.348 177.584 -0.585 0.000 1.175 20 A CA 2.035 53.944 52.037 -0.214 0.000 0.628 20 A CB -0.447 18.564 19.000 0.019 0.000 0.814 20 A HN 0.592 nan 8.150 nan 0.000 0.444 21 K N -0.687 119.181 120.400 -0.886 0.000 2.026 21 K HA -0.221 4.099 4.320 0.001 0.000 0.208 21 K C 2.286 178.561 176.600 -0.542 0.000 1.048 21 K CA 1.711 57.297 56.287 -1.168 0.000 0.929 21 K CB -0.139 31.951 32.500 -0.683 0.000 0.713 21 K HN 0.265 nan 8.250 nan 0.000 0.439 22 R N 0.993 121.281 120.500 -0.352 0.000 2.092 22 R HA -0.005 4.336 4.340 0.001 0.000 0.231 22 R C 2.081 178.252 176.300 -0.215 0.000 1.119 22 R CA 1.318 57.276 56.100 -0.237 0.000 0.970 22 R CB -0.586 29.593 30.300 -0.203 0.000 0.864 22 R HN 0.275 nan 8.270 nan 0.000 0.440 23 L N -0.294 120.790 121.223 -0.233 0.000 2.017 23 L HA -0.178 4.162 4.340 0.001 0.000 0.208 23 L C 2.475 179.249 176.870 -0.159 0.000 1.073 23 L CA 1.777 56.506 54.840 -0.185 0.000 0.745 23 L CB -0.747 41.209 42.059 -0.171 0.000 0.894 23 L HN 0.321 nan 8.230 nan 0.000 0.432 24 S N 0.053 115.630 115.700 -0.204 0.000 2.359 24 S HA -0.282 4.189 4.470 0.001 0.000 0.222 24 S C 1.827 176.364 174.600 -0.106 0.000 1.038 24 S CA 1.997 60.115 58.200 -0.135 0.000 1.051 24 S CB -0.243 62.861 63.200 -0.159 0.000 0.944 24 S HN 0.427 nan 8.310 nan 0.000 0.433 25 E N 0.658 120.776 120.200 -0.137 0.000 2.136 25 E HA -0.201 4.150 4.350 0.001 0.000 0.202 25 E C 2.213 178.771 176.600 -0.070 0.000 1.019 25 E CA 1.348 57.693 56.400 -0.091 0.000 0.819 25 E CB -0.363 29.276 29.700 -0.101 0.000 0.739 25 E HN 0.666 nan 8.360 nan 0.000 0.458 26 A N -0.668 122.102 122.820 -0.083 0.000 2.119 26 A HA 0.166 4.486 4.320 0.001 0.000 0.217 26 A C 1.881 179.434 177.584 -0.052 0.000 1.153 26 A CA 1.333 53.329 52.037 -0.068 0.000 0.692 26 A CB -0.024 18.926 19.000 -0.084 0.000 0.799 26 A HN 0.411 nan 8.150 nan 0.000 0.458 27 G N -1.217 107.553 108.800 -0.050 0.000 2.380 27 G HA2 -0.142 3.818 3.960 0.001 0.000 0.197 27 G HA3 -0.142 3.818 3.960 0.001 0.000 0.197 27 G C 0.237 175.119 174.900 -0.029 0.000 1.001 27 G CA -0.142 44.939 45.100 -0.032 0.000 0.668 27 G HN 0.382 nan 8.290 nan 0.000 0.483 28 I N 3.763 124.307 120.570 -0.044 0.000 2.455 28 I HA 0.174 4.344 4.170 0.001 0.000 0.303 28 I C 1.820 177.918 176.117 -0.031 0.000 1.180 28 I CA 1.057 62.336 61.300 -0.035 0.000 1.469 28 I CB 0.393 38.362 38.000 -0.052 0.000 1.480 28 I HN 0.320 nan 8.210 nan 0.000 0.669 29 T N -1.015 113.532 114.554 -0.011 0.000 3.022 29 T HA 0.017 4.367 4.350 0.001 0.000 0.250 29 T C 0.833 175.539 174.700 0.011 0.000 1.060 29 T CA -0.247 61.856 62.100 0.005 0.000 1.013 29 T CB -0.017 68.859 68.868 0.012 0.000 0.982 29 T HN 0.331 nan 8.240 nan 0.000 0.508 30 D N 2.050 122.453 120.400 0.004 0.000 2.608 30 D HA 0.267 4.907 4.640 0.001 0.000 0.224 30 D C -0.469 175.830 176.300 -0.002 0.000 1.123 30 D CA -0.242 53.760 54.000 0.003 0.000 1.030 30 D CB -0.743 40.060 40.800 0.005 0.000 1.093 30 D HN 0.468 nan 8.370 nan 0.000 0.497 31 L N 1.744 122.966 121.223 -0.003 0.000 2.334 31 L HA 0.550 4.890 4.340 0.001 0.000 0.273 31 L C -0.504 176.344 176.870 -0.036 0.000 1.013 31 L CA -1.317 53.515 54.840 -0.013 0.000 0.816 31 L CB 1.930 43.996 42.059 0.012 0.000 1.278 31 L HN 0.037 nan 8.230 nan 0.000 0.431 32 L N 3.582 124.763 121.223 -0.071 0.000 2.404 32 L HA 0.561 4.901 4.340 0.001 0.000 0.272 32 L C -1.005 175.782 176.870 -0.140 0.000 0.980 32 L CA -0.042 54.722 54.840 -0.127 0.000 0.836 32 L CB 1.396 43.334 42.059 -0.202 0.000 1.238 32 L HN 0.396 nan 8.230 nan 0.000 0.408 33 I N 6.292 126.789 120.570 -0.122 0.000 2.307 33 I HA 0.324 4.495 4.170 0.001 0.000 0.289 33 I C -0.579 175.444 176.117 -0.157 0.000 1.021 33 I CA -0.348 60.881 61.300 -0.119 0.000 1.224 33 I CB 0.872 38.825 38.000 -0.079 0.000 1.376 33 I HN 0.439 nan 8.210 nan 0.000 0.470 34 L N 6.224 127.338 121.223 -0.182 0.000 2.257 34 L HA 0.454 4.795 4.340 0.001 0.000 0.290 34 L C -0.063 176.697 176.870 -0.185 0.000 1.044 34 L CA -0.404 54.320 54.840 -0.193 0.000 0.810 34 L CB 1.014 42.941 42.059 -0.220 0.000 1.193 34 L HN 0.520 nan 8.230 nan 0.000 0.425 35 E N 2.459 122.548 120.200 -0.185 0.000 2.165 35 E HA 0.485 4.835 4.350 0.001 0.000 0.266 35 E C 0.362 176.788 176.600 -0.289 0.000 0.889 35 E CA -0.317 55.947 56.400 -0.228 0.000 0.756 35 E CB 2.003 31.588 29.700 -0.192 0.000 1.131 35 E HN 0.559 nan 8.360 nan 0.000 0.411 36 A N 3.612 126.150 122.820 -0.470 0.000 1.883 36 A HA -0.065 4.256 4.320 0.001 0.000 0.217 36 A C 1.390 178.686 177.584 -0.480 0.000 1.186 36 A CA 1.932 53.532 52.037 -0.729 0.000 0.624 36 A CB -1.159 16.825 19.000 -1.695 0.000 0.822 36 A HN 0.741 nan 8.150 nan 0.000 0.444 37 T N -1.636 112.698 114.554 -0.368 0.000 2.771 37 T HA 0.321 4.672 4.350 0.001 0.000 0.290 37 T C 0.289 174.961 174.700 -0.047 0.000 1.005 37 T CA 0.196 62.251 62.100 -0.075 0.000 0.944 37 T CB 0.615 69.396 68.868 -0.145 0.000 1.147 37 T HN 0.373 nan 8.240 nan 0.000 0.534 38 D N -0.128 120.359 120.400 0.145 0.000 2.460 38 D HA 0.084 4.725 4.640 0.001 0.000 0.229 38 D C 0.358 176.825 176.300 0.278 0.000 1.170 38 D CA -0.375 53.735 54.000 0.183 0.000 0.827 38 D CB -0.735 40.184 40.800 0.199 0.000 0.973 38 D HN 0.855 nan 8.370 nan 0.000 0.496 39 H N -1.222 117.877 119.070 0.048 0.000 3.094 39 H HA 0.300 4.857 4.556 0.001 0.000 0.335 39 H C -0.308 175.029 175.328 0.015 0.000 1.254 39 H CA -1.117 54.977 56.048 0.077 0.000 1.240 39 H CB 0.176 30.037 29.762 0.164 0.000 1.936 39 H HN 0.010 nan 8.280 nan 0.000 0.536 40 I N -0.992 119.560 120.570 -0.030 0.000 2.886 40 I HA 0.633 4.803 4.170 0.001 0.000 0.299 40 I C 1.085 177.167 176.117 -0.059 0.000 1.044 40 I CA 0.625 61.826 61.300 -0.164 0.000 1.310 40 I CB 1.049 38.860 38.000 -0.315 0.000 1.441 40 I HN 0.978 nan 8.210 nan 0.000 0.578 41 G N 1.452 110.228 108.800 -0.040 0.000 2.541 41 G HA2 0.080 4.041 3.960 0.001 0.000 0.201 41 G HA3 0.080 4.041 3.960 0.001 0.000 0.201 41 G C 0.940 175.921 174.900 0.136 0.000 1.026 41 G CA 0.091 45.247 45.100 0.093 0.000 0.687 41 G HN 1.970 nan 8.290 nan 0.000 0.492 42 G N 0.877 109.763 108.800 0.143 0.000 2.634 42 G HA2 -0.375 3.586 3.960 0.001 0.000 0.318 42 G HA3 -0.375 3.586 3.960 0.001 0.000 0.318 42 G C 0.834 175.890 174.900 0.260 0.000 1.207 42 G CA 1.342 46.612 45.100 0.284 0.000 0.987 42 G HN 1.264 nan 8.290 nan 0.000 0.547 43 R N 0.251 120.836 120.500 0.141 0.000 2.346 43 R HA 0.337 4.678 4.340 0.001 0.000 0.225 43 R C 0.718 177.039 176.300 0.035 0.000 0.987 43 R CA 0.166 56.203 56.100 -0.105 0.000 1.106 43 R CB -0.006 30.101 30.300 -0.322 0.000 1.090 43 R HN 0.369 nan 8.270 nan 0.000 0.502 44 M N 0.824 120.512 119.600 0.147 0.000 2.385 44 M HA 0.172 4.652 4.480 0.001 0.000 0.346 44 M C -1.053 175.459 176.300 0.355 0.000 1.180 44 M CA -0.343 55.046 55.300 0.149 0.000 1.154 44 M CB 0.842 33.429 32.600 -0.022 0.000 1.251 44 M HN -0.018 nan 8.290 nan 0.000 0.430 45 H N 2.703 121.938 119.070 0.275 0.000 2.934 45 H HA 0.414 4.971 4.556 0.001 0.000 0.340 45 H C -1.204 174.255 175.328 0.219 0.000 1.008 45 H CA -0.901 55.315 56.048 0.280 0.000 1.317 45 H CB 1.335 31.309 29.762 0.354 0.000 1.670 45 H HN 0.521 nan 8.280 nan 0.000 0.516 46 K N 2.343 122.616 120.400 -0.212 0.000 2.109 46 K HA 0.724 5.044 4.320 0.001 0.000 0.243 46 K C -0.699 175.683 176.600 -0.364 0.000 1.006 46 K CA -0.789 55.384 56.287 -0.189 0.000 0.917 46 K CB 1.957 34.392 32.500 -0.108 0.000 1.081 46 K HN 0.420 nan 8.250 nan 0.000 0.468 47 T N -0.289 114.136 114.554 -0.215 0.000 2.821 47 T HA 0.174 4.524 4.350 0.001 0.000 0.306 47 T C -1.717 172.899 174.700 -0.140 0.000 1.313 47 T CA -0.913 61.077 62.100 -0.184 0.000 1.012 47 T CB 1.281 70.072 68.868 -0.129 0.000 1.298 47 T HN 0.725 nan 8.240 nan 0.000 0.502 48 N N 2.507 121.146 118.700 -0.103 0.000 2.406 48 N HA 0.281 5.021 4.740 0.001 0.000 0.251 48 N C -1.474 174.012 175.510 -0.039 0.000 1.069 48 N CA -0.068 52.927 53.050 -0.093 0.000 0.947 48 N CB 0.261 38.695 38.487 -0.088 0.000 1.111 48 N HN 0.423 nan 8.380 nan 0.000 0.497 49 F N 3.762 123.565 119.950 -0.245 0.000 2.449 49 F HA 0.448 4.976 4.527 0.001 0.000 0.342 49 F C 0.413 176.096 175.800 -0.195 0.000 1.127 49 F CA -0.653 57.211 58.000 -0.228 0.000 0.975 49 F CB 0.975 39.775 39.000 -0.333 0.000 1.146 49 F HN 0.606 nan 8.300 nan 0.000 0.444 50 A N 4.462 126.809 122.820 -0.787 0.000 2.312 50 A HA 0.112 4.432 4.320 0.001 0.000 0.286 50 A C 1.603 178.999 177.584 -0.314 0.000 1.425 50 A CA 1.370 53.039 52.037 -0.614 0.000 0.748 50 A CB -2.080 16.425 19.000 -0.826 0.000 1.126 50 A HN 2.632 nan 8.150 nan 0.000 0.368 51 G N -1.750 106.917 108.800 -0.221 0.000 2.196 51 G HA2 -0.226 3.734 3.960 0.001 0.000 0.268 51 G HA3 -0.226 3.734 3.960 0.001 0.000 0.268 51 G C 0.420 175.242 174.900 -0.130 0.000 0.975 51 G CA 1.187 46.201 45.100 -0.143 0.000 0.648 51 G HN 2.480 nan 8.290 nan 0.000 0.538 52 I N -3.703 116.763 120.570 -0.174 0.000 3.067 52 I HA 0.764 4.934 4.170 0.001 0.000 0.312 52 I C -0.601 175.390 176.117 -0.210 0.000 1.073 52 I CA -1.679 59.510 61.300 -0.186 0.000 1.016 52 I CB 1.709 39.548 38.000 -0.268 0.000 1.227 52 I HN -0.161 nan 8.210 nan 0.000 0.456 53 N N 2.492 121.077 118.700 -0.192 0.000 2.425 53 N HA 0.574 5.315 4.740 0.001 0.000 0.268 53 N C -0.713 174.650 175.510 -0.243 0.000 0.991 53 N CA -0.341 52.604 53.050 -0.176 0.000 0.931 53 N CB 1.873 40.302 38.487 -0.096 0.000 1.130 53 N HN 0.629 nan 8.380 nan 0.000 0.493 54 V N -0.724 119.010 119.914 -0.301 0.000 3.046 54 V HA 0.619 4.740 4.120 0.001 0.000 0.316 54 V C -0.129 175.873 176.094 -0.154 0.000 1.104 54 V CA -0.939 61.154 62.300 -0.346 0.000 1.006 54 V CB 2.342 33.626 31.823 -0.898 0.000 1.058 54 V HN 0.327 nan 8.190 nan 0.000 0.440 55 E N 2.014 122.223 120.200 0.014 0.000 2.259 55 E HA 0.398 4.748 4.350 0.001 0.000 0.281 55 E C 0.502 177.291 176.600 0.315 0.000 1.027 55 E CA -0.237 56.255 56.400 0.154 0.000 0.838 55 E CB 2.070 31.872 29.700 0.170 0.000 1.066 55 E HN 0.720 nan 8.360 nan 0.000 0.401 56 L N 1.322 122.752 121.223 0.345 0.000 2.179 56 L HA 0.035 4.375 4.340 0.001 0.000 0.208 56 L C 1.487 178.849 176.870 0.820 0.000 1.096 56 L CA 1.127 56.284 54.840 0.529 0.000 0.779 56 L CB -0.071 42.216 42.059 0.379 0.000 0.922 56 L HN 0.527 nan 8.230 nan 0.000 0.443 57 G N -0.896 108.297 108.800 0.655 0.000 3.410 57 G HA2 0.540 4.500 3.960 0.001 0.000 0.189 57 G HA3 0.540 4.500 3.960 0.001 0.000 0.189 57 G C -0.350 174.714 174.900 0.272 0.000 1.404 57 G CA 0.138 45.437 45.100 0.331 0.000 0.898 57 G HN 0.173 nan 8.290 nan 0.000 0.650 58 A N -0.563 122.369 122.820 0.186 0.000 2.565 58 A HA 0.304 4.624 4.320 0.001 0.000 0.237 58 A C 0.616 178.446 177.584 0.410 0.000 1.053 58 A CA 1.033 53.237 52.037 0.280 0.000 0.755 58 A CB -0.106 19.023 19.000 0.214 0.000 0.980 58 A HN 0.718 nan 8.150 nan 0.000 0.506 59 N N 0.059 118.961 118.700 0.337 0.000 2.075 59 N HA 0.128 4.869 4.740 0.001 0.000 0.226 59 N C -0.701 174.542 175.510 -0.446 0.000 1.343 59 N CA -0.274 52.697 53.050 -0.131 0.000 0.881 59 N CB 0.364 38.666 38.487 -0.308 0.000 1.100 59 N HN 0.764 nan 8.380 nan 0.000 0.495 60 W N 1.446 122.755 121.300 0.016 0.000 2.781 60 W HA 0.506 5.166 4.660 0.001 0.000 0.345 60 W C -0.752 175.823 176.519 0.093 0.000 1.085 60 W CA -0.549 56.823 57.345 0.044 0.000 1.198 60 W CB 1.495 31.065 29.460 0.183 0.000 1.423 60 W HN -0.417 nan 8.180 nan 0.000 0.532 61 V N 2.652 122.754 119.914 0.312 0.000 2.320 61 V HA 0.097 4.218 4.120 0.001 0.000 0.265 61 V C 0.012 176.271 176.094 0.276 0.000 1.048 61 V CA -0.295 62.197 62.300 0.321 0.000 0.865 61 V CB 0.443 32.457 31.823 0.318 0.000 1.043 61 V HN 0.358 nan 8.190 nan 0.000 0.474 62 E N 3.747 124.101 120.200 0.258 0.000 2.115 62 E HA 0.582 4.932 4.350 0.001 0.000 0.282 62 E C 0.533 177.077 176.600 -0.093 0.000 0.987 62 E CA -0.152 56.339 56.400 0.152 0.000 0.797 62 E CB 1.588 31.369 29.700 0.134 0.000 1.086 62 E HN 0.932 nan 8.360 nan 0.000 0.397 63 G N 1.704 110.530 108.800 0.043 0.000 2.721 63 G HA2 -0.096 3.864 3.960 0.001 0.000 0.462 63 G HA3 -0.096 3.864 3.960 0.001 0.000 0.462 63 G C -0.711 174.143 174.900 -0.077 0.000 1.062 63 G CA -0.733 44.379 45.100 0.019 0.000 1.233 63 G HN 0.363 nan 8.290 nan 0.000 0.545 64 V N 2.905 122.781 119.914 -0.064 0.000 3.007 64 V HA 0.733 4.853 4.120 0.001 0.000 0.311 64 V C 0.780 176.815 176.094 -0.098 0.000 1.120 64 V CA -0.295 61.830 62.300 -0.292 0.000 0.980 64 V CB 2.015 33.359 31.823 -0.798 0.000 1.033 64 V HN 0.988 nan 8.190 nan 0.000 0.429 65 N N 0.619 119.256 118.700 -0.106 0.000 2.901 65 N HA -0.136 4.604 4.740 0.001 0.000 0.248 65 N C 0.360 175.893 175.510 0.038 0.000 1.044 65 N CA 1.119 54.170 53.050 0.002 0.000 0.847 65 N CB -0.950 37.562 38.487 0.042 0.000 1.127 65 N HN 1.007 nan 8.380 nan 0.000 0.562 66 G N -0.404 108.428 108.800 0.054 0.000 2.574 66 G HA2 0.543 4.503 3.960 0.001 0.000 0.248 66 G HA3 0.543 4.503 3.960 0.001 0.000 0.248 66 G C 1.076 176.011 174.900 0.058 0.000 1.422 66 G CA 0.232 45.367 45.100 0.060 0.000 1.051 66 G HN 0.138 nan 8.290 nan 0.000 0.560 67 G N -1.352 107.472 108.800 0.040 0.000 2.511 67 G HA2 0.176 4.136 3.960 0.001 0.000 0.217 67 G HA3 0.176 4.136 3.960 0.001 0.000 0.217 67 G C 0.708 175.644 174.900 0.060 0.000 1.133 67 G CA 0.418 45.539 45.100 0.034 0.000 0.792 67 G HN 0.385 nan 8.290 nan 0.000 0.539 68 K N -0.473 119.990 120.400 0.105 0.000 2.426 68 K HA 0.434 4.755 4.320 0.001 0.000 0.251 68 K C -1.277 175.522 176.600 0.331 0.000 0.941 68 K CA -1.085 55.317 56.287 0.191 0.000 0.808 68 K CB 2.289 34.891 32.500 0.169 0.000 1.265 68 K HN 0.008 nan 8.250 nan 0.000 0.432 69 M N 3.251 122.987 119.600 0.226 0.000 2.194 69 M HA 0.088 4.568 4.480 0.001 0.000 0.347 69 M C -0.295 175.930 176.300 -0.125 0.000 1.439 69 M CA -0.299 55.062 55.300 0.101 0.000 1.131 69 M CB -0.134 32.505 32.600 0.065 0.000 1.733 69 M HN 0.353 nan 8.290 nan 0.000 0.467 70 N N 7.659 126.082 118.700 -0.460 0.000 2.438 70 N HA 0.101 4.841 4.740 0.001 0.000 0.267 70 N C -1.952 173.242 175.510 -0.527 0.000 1.222 70 N CA -1.433 50.916 53.050 -1.168 0.000 0.930 70 N CB 0.865 38.759 38.487 -0.988 0.000 1.083 70 N HN 0.453 nan 8.380 nan 0.000 0.476 71 P HA -0.137 nan 4.420 nan 0.000 0.221 71 P C 1.225 178.355 177.300 -0.283 0.000 1.145 71 P CA 0.888 63.846 63.100 -0.237 0.000 0.795 71 P CB 0.406 32.062 31.700 -0.074 0.000 0.775 72 I N -1.972 118.446 120.570 -0.253 0.000 2.716 72 I HA -0.046 4.124 4.170 0.001 0.000 0.259 72 I C 2.515 178.623 176.117 -0.015 0.000 1.172 72 I CA 0.567 61.781 61.300 -0.143 0.000 1.478 72 I CB -1.076 36.924 38.000 0.000 0.000 1.104 72 I HN 0.026 nan 8.210 nan 0.000 0.439 73 W N 2.648 123.811 121.300 -0.229 0.000 2.355 73 W HA -0.168 4.492 4.660 0.001 0.000 0.309 73 W C -0.697 175.710 176.519 -0.187 0.000 1.206 73 W CA 1.296 58.517 57.345 -0.207 0.000 1.284 73 W CB -1.167 28.150 29.460 -0.239 0.000 1.145 73 W HN 0.088 nan 8.180 nan 0.000 0.502 74 P HA -0.223 nan 4.420 nan 0.000 0.215 74 P C 1.659 178.742 177.300 -0.361 0.000 1.157 74 P CA 2.274 65.173 63.100 -0.335 0.000 0.868 74 P CB -0.376 31.220 31.700 -0.174 0.000 0.788 75 I N -1.363 119.037 120.570 -0.283 0.000 2.194 75 I HA -0.230 3.940 4.170 0.001 0.000 0.246 75 I C 2.183 178.101 176.117 -0.332 0.000 1.093 75 I CA 1.499 62.614 61.300 -0.308 0.000 1.355 75 I CB -0.983 36.888 38.000 -0.216 0.000 1.046 75 I HN -0.146 nan 8.210 nan 0.000 0.413 76 V N 0.872 120.599 119.914 -0.311 0.000 2.283 76 V HA -0.233 3.887 4.120 0.001 0.000 0.243 76 V C 2.183 177.959 176.094 -0.530 0.000 1.039 76 V CA 2.333 64.443 62.300 -0.317 0.000 1.016 76 V CB -0.778 30.945 31.823 -0.166 0.000 0.650 76 V HN 0.404 nan 8.190 nan 0.000 0.449 77 N N -0.353 117.795 118.700 -0.920 0.000 2.207 77 N HA -0.081 4.659 4.740 0.001 0.000 0.182 77 N C 1.893 177.072 175.510 -0.551 0.000 1.020 77 N CA 1.629 54.113 53.050 -0.944 0.000 0.858 77 N CB 0.084 37.618 38.487 -1.587 0.000 0.991 77 N HN 0.392 nan 8.380 nan 0.000 0.427 78 S N -1.749 113.660 115.700 -0.484 0.000 2.452 78 S HA 0.080 4.550 4.470 0.001 0.000 0.225 78 S C 1.816 176.256 174.600 -0.266 0.000 1.057 78 S CA 0.630 58.641 58.200 -0.315 0.000 0.949 78 S CB -0.267 62.775 63.200 -0.263 0.000 0.836 78 S HN 0.273 nan 8.310 nan 0.000 0.518 79 T N 2.971 117.341 114.554 -0.307 0.000 2.698 79 T HA 0.166 4.517 4.350 0.001 0.000 0.260 79 T C 1.604 176.117 174.700 -0.311 0.000 1.044 79 T CA 0.977 62.884 62.100 -0.322 0.000 1.149 79 T CB -0.309 68.275 68.868 -0.473 0.000 0.864 79 T HN 0.179 nan 8.240 nan 0.000 0.419 80 L N -0.126 120.900 121.223 -0.327 0.000 2.529 80 L HA 0.268 4.608 4.340 0.001 0.000 0.223 80 L C 0.526 177.284 176.870 -0.187 0.000 1.113 80 L CA 0.076 54.774 54.840 -0.237 0.000 0.861 80 L CB -0.261 41.674 42.059 -0.207 0.000 1.012 80 L HN 0.200 nan 8.230 nan 0.000 0.461 81 K N 1.441 121.706 120.400 -0.226 0.000 3.311 81 K HA -0.177 4.143 4.320 0.001 0.000 0.270 81 K C -0.432 176.062 176.600 -0.176 0.000 0.927 81 K CA 0.250 56.412 56.287 -0.209 0.000 0.706 81 K CB -1.530 30.875 32.500 -0.159 0.000 1.418 81 K HN 0.235 nan 8.250 nan 0.000 0.459 82 L N 1.001 122.110 121.223 -0.190 0.000 2.410 82 L HA 0.122 4.463 4.340 0.001 0.000 0.273 82 L C 1.120 177.891 176.870 -0.164 0.000 1.144 82 L CA -0.221 54.534 54.840 -0.141 0.000 0.863 82 L CB 0.578 42.572 42.059 -0.109 0.000 1.140 82 L HN 0.244 nan 8.230 nan 0.000 0.463 83 R N 3.664 124.078 120.500 -0.143 0.000 2.480 83 R HA 0.024 4.365 4.340 0.001 0.000 0.303 83 R C -0.627 175.523 176.300 -0.251 0.000 0.985 83 R CA 0.247 56.223 56.100 -0.208 0.000 1.051 83 R CB 0.035 30.255 30.300 -0.134 0.000 0.935 83 R HN 0.855 nan 8.270 nan 0.000 0.410 84 N N 2.619 121.077 118.700 -0.403 0.000 2.708 84 N HA 0.389 5.130 4.740 0.001 0.000 0.257 84 N C -1.695 173.555 175.510 -0.433 0.000 1.373 84 N CA -0.793 52.120 53.050 -0.227 0.000 0.843 84 N CB 0.989 39.530 38.487 0.091 0.000 1.503 84 N HN 0.272 nan 8.380 nan 0.000 0.504 85 F N -0.956 119.182 119.950 0.314 0.000 2.569 85 F HA 0.495 5.022 4.527 0.001 0.000 0.312 85 F C 0.550 176.419 175.800 0.115 0.000 1.109 85 F CA -0.974 57.165 58.000 0.232 0.000 0.919 85 F CB 2.246 41.317 39.000 0.119 0.000 1.211 85 F HN 0.373 nan 8.300 nan 0.000 0.446 86 R N 1.550 122.066 120.500 0.026 0.000 2.522 86 R HA 0.274 4.615 4.340 0.001 0.000 0.284 86 R C -0.590 175.667 176.300 -0.072 0.000 1.032 86 R CA 0.143 55.915 56.100 -0.547 0.000 1.049 86 R CB 0.558 30.525 30.300 -0.555 0.000 0.956 86 R HN 0.687 nan 8.270 nan 0.000 0.422 87 S N 3.043 118.757 115.700 0.024 0.000 2.489 87 S HA 0.080 4.550 4.470 0.001 0.000 0.277 87 S C -0.589 173.983 174.600 -0.046 0.000 1.230 87 S CA -0.583 57.711 58.200 0.157 0.000 1.053 87 S CB 1.151 64.618 63.200 0.444 0.000 0.955 87 S HN 0.530 nan 8.310 nan 0.000 0.488 88 D N 1.367 121.720 120.400 -0.077 0.000 2.278 88 D HA 0.349 4.990 4.640 0.001 0.000 0.245 88 D C -0.735 175.476 176.300 -0.148 0.000 1.052 88 D CA -0.610 53.376 54.000 -0.023 0.000 0.834 88 D CB 0.743 41.611 40.800 0.114 0.000 1.194 88 D HN 0.412 nan 8.370 nan 0.000 0.481 89 F N 0.999 121.024 119.950 0.125 0.000 2.688 89 F HA 0.160 4.687 4.527 0.001 0.000 0.310 89 F C 1.679 177.478 175.800 -0.002 0.000 1.098 89 F CA -0.511 57.521 58.000 0.055 0.000 1.228 89 F CB 0.715 39.689 39.000 -0.044 0.000 1.042 89 F HN 0.260 nan 8.300 nan 0.000 0.557 90 D N -0.132 120.310 120.400 0.071 0.000 2.351 90 D HA -0.174 4.466 4.640 0.001 0.000 0.216 90 D C 0.795 176.848 176.300 -0.412 0.000 0.968 90 D CA 1.504 55.364 54.000 -0.232 0.000 0.899 90 D CB -0.066 40.464 40.800 -0.450 0.000 0.907 90 D HN 0.391 nan 8.370 nan 0.000 0.514 91 Y N -0.360 119.983 120.300 0.071 0.000 2.584 91 Y HA 0.268 4.818 4.550 0.001 0.000 0.254 91 Y C 1.915 177.854 175.900 0.066 0.000 1.177 91 Y CA -0.308 57.828 58.100 0.059 0.000 1.216 91 Y CB 0.033 38.528 38.460 0.057 0.000 1.172 91 Y HN -0.161 nan 8.280 nan 0.000 0.529 92 L N -0.126 121.183 121.223 0.144 0.000 2.127 92 L HA -0.280 4.060 4.340 0.001 0.000 0.211 92 L C 2.579 179.487 176.870 0.063 0.000 1.089 92 L CA 1.307 56.197 54.840 0.083 0.000 0.757 92 L CB -0.405 41.595 42.059 -0.097 0.000 0.899 92 L HN 0.407 nan 8.230 nan 0.000 0.434 93 A N -0.363 122.475 122.820 0.030 0.000 1.948 93 A HA -0.281 4.040 4.320 0.001 0.000 0.220 93 A C 2.101 179.720 177.584 0.058 0.000 1.177 93 A CA 1.811 53.858 52.037 0.016 0.000 0.636 93 A CB -0.426 18.570 19.000 -0.007 0.000 0.815 93 A HN 0.582 nan 8.150 nan 0.000 0.449 94 Q N -0.787 119.070 119.800 0.095 0.000 2.451 94 Q HA 0.086 4.427 4.340 0.001 0.000 0.206 94 Q C 0.246 176.285 176.000 0.065 0.000 0.947 94 Q CA 0.447 56.301 55.803 0.085 0.000 0.937 94 Q CB 0.132 28.939 28.738 0.115 0.000 1.025 94 Q HN 0.607 nan 8.270 nan 0.000 0.511 95 N N 0.178 118.951 118.700 0.123 0.000 2.291 95 N HA 0.129 4.870 4.740 0.001 0.000 0.244 95 N C -1.108 174.589 175.510 0.313 0.000 1.216 95 N CA 0.118 53.291 53.050 0.206 0.000 0.879 95 N CB 1.774 40.462 38.487 0.335 0.000 1.167 95 N HN -0.069 nan 8.380 nan 0.000 0.515 96 V N 2.239 122.270 119.914 0.196 0.000 2.364 96 V HA 0.257 4.377 4.120 0.001 0.000 0.272 96 V C -0.423 175.867 176.094 0.325 0.000 1.036 96 V CA -0.494 61.990 62.300 0.307 0.000 0.880 96 V CB -0.030 31.909 31.823 0.193 0.000 0.991 96 V HN 0.094 nan 8.190 nan 0.000 0.460 97 Y N 3.482 123.937 120.300 0.259 0.000 2.304 97 Y HA 0.362 4.913 4.550 0.001 0.000 0.328 97 Y C 0.899 176.871 175.900 0.119 0.000 1.123 97 Y CA -0.668 57.518 58.100 0.143 0.000 1.218 97 Y CB 0.838 39.371 38.460 0.122 0.000 1.207 97 Y HN 0.495 nan 8.280 nan 0.000 0.495 98 K N 2.123 122.471 120.400 -0.087 0.000 2.350 98 K HA -0.007 4.313 4.320 0.001 0.000 0.279 98 K C 1.124 177.716 176.600 -0.014 0.000 1.027 98 K CA -0.240 55.880 56.287 -0.279 0.000 0.969 98 K CB 0.745 32.905 32.500 -0.567 0.000 0.954 98 K HN 0.778 nan 8.250 nan 0.000 0.474 99 E N 1.697 121.864 120.200 -0.055 0.000 2.169 99 E HA -0.261 4.090 4.350 0.001 0.000 0.202 99 E C -0.536 176.162 176.600 0.164 0.000 1.016 99 E CA 1.574 57.955 56.400 -0.030 0.000 0.817 99 E CB 0.176 29.847 29.700 -0.048 0.000 0.736 99 E HN 0.494 nan 8.360 nan 0.000 0.462 100 D N -1.420 119.016 120.400 0.059 0.000 2.420 100 D HA 0.391 5.032 4.640 0.001 0.000 0.255 100 D C -1.302 174.993 176.300 -0.009 0.000 1.185 100 D CA 0.544 54.572 54.000 0.047 0.000 0.904 100 D CB 1.579 42.393 40.800 0.023 0.000 1.102 100 D HN 0.265 nan 8.370 nan 0.000 0.534 101 G N 2.204 111.006 108.800 0.003 0.000 3.450 101 G HA2 0.392 4.352 3.960 0.001 0.000 0.668 101 G HA3 0.392 4.352 3.960 0.001 0.000 0.668 101 G C 0.519 175.362 174.900 -0.096 0.000 0.941 101 G CA -0.319 44.756 45.100 -0.041 0.000 0.766 101 G HN 1.048 nan 8.290 nan 0.000 0.451 102 G N -0.256 108.486 108.800 -0.097 0.000 2.855 102 G HA2 0.328 4.288 3.960 0.001 0.000 0.352 102 G HA3 0.328 4.288 3.960 0.001 0.000 0.352 102 G C 0.734 175.428 174.900 -0.342 0.000 1.415 102 G CA 0.525 45.509 45.100 -0.194 0.000 0.871 102 G HN 2.538 nan 8.290 nan 0.000 0.543 103 V N -1.644 118.003 119.914 -0.445 0.000 3.036 103 V HA 0.772 4.892 4.120 0.001 0.000 0.308 103 V C 0.651 176.584 176.094 -0.268 0.000 1.070 103 V CA -1.087 60.948 62.300 -0.441 0.000 1.056 103 V CB 1.058 32.609 31.823 -0.452 0.000 1.084 103 V HN 0.950 nan 8.190 nan 0.000 0.471 104 Y N -0.043 120.209 120.300 -0.080 0.000 2.298 104 Y HA 0.358 4.908 4.550 0.001 0.000 0.329 104 Y C 0.661 176.576 175.900 0.025 0.000 1.293 104 Y CA -0.130 57.982 58.100 0.020 0.000 1.388 104 Y CB 0.295 38.840 38.460 0.143 0.000 1.309 104 Y HN 0.699 nan 8.280 nan 0.000 0.544 105 D N 1.329 121.872 120.400 0.238 0.000 2.412 105 D HA -0.062 4.579 4.640 0.001 0.000 0.257 105 D C 1.091 177.502 176.300 0.184 0.000 1.217 105 D CA 0.299 54.393 54.000 0.156 0.000 0.897 105 D CB 0.506 41.382 40.800 0.127 0.000 1.132 105 D HN 0.670 nan 8.370 nan 0.000 0.493 106 E N 2.355 122.620 120.200 0.108 0.000 2.086 106 E HA -0.366 3.984 4.350 0.001 0.000 0.205 106 E C 1.058 177.705 176.600 0.077 0.000 1.027 106 E CA 1.507 57.956 56.400 0.083 0.000 0.830 106 E CB 0.105 29.840 29.700 0.058 0.000 0.751 106 E HN 0.346 nan 8.360 nan 0.000 0.456 107 D N -0.961 119.489 120.400 0.083 0.000 2.190 107 D HA -0.191 4.449 4.640 0.001 0.000 0.200 107 D C 1.648 178.008 176.300 0.100 0.000 0.992 107 D CA 1.056 55.099 54.000 0.071 0.000 0.854 107 D CB -0.299 40.540 40.800 0.066 0.000 0.936 107 D HN 0.395 nan 8.370 nan 0.000 0.462 108 Y N 0.763 121.069 120.300 0.010 0.000 2.109 108 Y HA -0.167 4.383 4.550 0.001 0.000 0.285 108 Y C 2.231 178.112 175.900 -0.031 0.000 1.131 108 Y CA 1.240 59.339 58.100 -0.002 0.000 1.121 108 Y CB -0.710 37.762 38.460 0.019 0.000 0.987 108 Y HN -0.165 nan 8.280 nan 0.000 0.495 109 V N 0.987 120.748 119.914 -0.255 0.000 2.324 109 V HA -0.358 3.763 4.120 0.001 0.000 0.250 109 V C 2.431 178.379 176.094 -0.244 0.000 1.060 109 V CA 2.295 64.380 62.300 -0.359 0.000 1.042 109 V CB -0.969 30.773 31.823 -0.135 0.000 0.650 109 V HN 0.424 nan 8.190 nan 0.000 0.450 110 Q N 0.447 120.171 119.800 -0.126 0.000 2.061 110 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 110 Q C 2.206 178.140 176.000 -0.110 0.000 0.984 110 Q CA 1.809 57.556 55.803 -0.092 0.000 0.846 110 Q CB -0.307 28.404 28.738 -0.045 0.000 0.902 110 Q HN 0.521 nan 8.270 nan 0.000 0.421 111 K N -0.042 120.286 120.400 -0.120 0.000 2.020 111 K HA -0.164 4.157 4.320 0.001 0.000 0.212 111 K C 1.964 178.480 176.600 -0.139 0.000 1.050 111 K CA 1.483 57.708 56.287 -0.103 0.000 0.929 111 K CB -0.305 32.150 32.500 -0.074 0.000 0.714 111 K HN 0.216 nan 8.250 nan 0.000 0.443 112 R N 0.938 121.291 120.500 -0.245 0.000 2.083 112 R HA -0.063 4.278 4.340 0.001 0.000 0.237 112 R C 2.509 178.725 176.300 -0.141 0.000 1.137 112 R CA 1.140 57.104 56.100 -0.227 0.000 0.951 112 R CB -1.193 28.885 30.300 -0.370 0.000 0.851 112 R HN 0.314 nan 8.270 nan 0.000 0.434 113 I N 1.320 121.808 120.570 -0.137 0.000 2.099 113 I HA -0.292 3.879 4.170 0.001 0.000 0.239 113 I C 2.338 178.416 176.117 -0.065 0.000 1.066 113 I CA 1.596 62.845 61.300 -0.084 0.000 1.324 113 I CB -0.430 37.522 38.000 -0.081 0.000 1.037 113 I HN 0.239 nan 8.210 nan 0.000 0.401 114 E N 0.692 120.851 120.200 -0.068 0.000 2.097 114 E HA -0.270 4.081 4.350 0.001 0.000 0.196 114 E C 2.313 178.887 176.600 -0.043 0.000 1.000 114 E CA 1.294 57.662 56.400 -0.052 0.000 0.804 114 E CB -0.214 29.457 29.700 -0.048 0.000 0.740 114 E HN 0.474 nan 8.360 nan 0.000 0.454 115 L N 0.490 121.684 121.223 -0.048 0.000 2.017 115 L HA -0.213 4.128 4.340 0.001 0.000 0.208 115 L C 2.454 179.310 176.870 -0.023 0.000 1.073 115 L CA 1.307 56.126 54.840 -0.036 0.000 0.745 115 L CB -0.313 41.721 42.059 -0.042 0.000 0.894 115 L HN 0.141 nan 8.230 nan 0.000 0.432 116 A N -0.294 122.514 122.820 -0.021 0.000 1.908 116 A HA -0.267 4.054 4.320 0.001 0.000 0.218 116 A C 1.813 179.405 177.584 0.013 0.000 1.181 116 A CA 2.068 54.111 52.037 0.010 0.000 0.627 116 A CB -0.664 18.343 19.000 0.012 0.000 0.818 116 A HN 0.499 nan 8.150 nan 0.000 0.445 117 D N 0.225 120.613 120.400 -0.019 0.000 2.144 117 D HA -0.111 4.529 4.640 0.001 0.000 0.199 117 D C 2.439 178.730 176.300 -0.016 0.000 0.984 117 D CA 1.722 55.703 54.000 -0.030 0.000 0.834 117 D CB -0.406 40.365 40.800 -0.048 0.000 0.955 117 D HN 0.569 nan 8.370 nan 0.000 0.465 118 S N 0.250 115.941 115.700 -0.016 0.000 2.368 118 S HA -0.094 4.376 4.470 0.001 0.000 0.224 118 S C 2.350 176.944 174.600 -0.009 0.000 1.029 118 S CA 0.670 58.861 58.200 -0.016 0.000 0.988 118 S CB -0.724 62.464 63.200 -0.020 0.000 0.838 118 S HN 0.097 nan 8.310 nan 0.000 0.462 119 V N 2.484 122.397 119.914 -0.003 0.000 2.392 119 V HA -0.190 3.930 4.120 0.001 0.000 0.249 119 V C 2.725 178.834 176.094 0.025 0.000 1.059 119 V CA 2.133 64.432 62.300 -0.001 0.000 1.051 119 V CB -0.780 31.045 31.823 0.003 0.000 0.658 119 V HN 0.562 nan 8.190 nan 0.000 0.455 120 E N -0.225 120.014 120.200 0.065 0.000 2.208 120 E HA -0.224 4.126 4.350 0.001 0.000 0.193 120 E C 2.234 178.863 176.600 0.048 0.000 0.988 120 E CA 0.924 57.390 56.400 0.110 0.000 0.828 120 E CB 0.092 29.893 29.700 0.168 0.000 0.763 120 E HN 0.725 nan 8.360 nan 0.000 0.478 121 E N -0.159 120.049 120.200 0.014 0.000 2.152 121 E HA -0.130 4.220 4.350 0.001 0.000 0.192 121 E C 1.994 178.588 176.600 -0.010 0.000 0.983 121 E CA 0.810 57.207 56.400 -0.004 0.000 0.818 121 E CB 0.116 29.807 29.700 -0.015 0.000 0.758 121 E HN 0.290 nan 8.360 nan 0.000 0.467 122 M N -0.659 118.934 119.600 -0.013 0.000 2.349 122 M HA 0.035 4.516 4.480 0.001 0.000 0.266 122 M C 2.288 178.573 176.300 -0.026 0.000 1.076 122 M CA 1.058 56.344 55.300 -0.023 0.000 1.126 122 M CB -0.041 32.540 32.600 -0.032 0.000 1.392 122 M HN 0.150 nan 8.290 nan 0.000 0.440 123 G N 1.063 109.853 108.800 -0.017 0.000 2.446 123 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 123 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 123 G C 1.347 176.232 174.900 -0.025 0.000 1.168 123 G CA 0.953 46.039 45.100 -0.022 0.000 0.771 123 G HN 0.513 nan 8.290 nan 0.000 0.551 124 E N 0.508 120.701 120.200 -0.012 0.000 2.031 124 E HA -0.132 4.219 4.350 0.001 0.000 0.193 124 E C 2.540 179.119 176.600 -0.035 0.000 0.994 124 E CA 1.122 57.510 56.400 -0.021 0.000 0.800 124 E CB -0.160 29.532 29.700 -0.012 0.000 0.752 124 E HN 0.360 nan 8.360 nan 0.000 0.447 125 K N 0.590 120.971 120.400 -0.032 0.000 2.044 125 K HA -0.202 4.118 4.320 0.001 0.000 0.210 125 K C 2.228 178.801 176.600 -0.046 0.000 1.049 125 K CA 1.214 57.479 56.287 -0.037 0.000 0.927 125 K CB -0.275 32.206 32.500 -0.032 0.000 0.713 125 K HN 0.022 nan 8.250 nan 0.000 0.443 126 L N 0.745 121.941 121.223 -0.046 0.000 2.017 126 L HA -0.165 4.176 4.340 0.001 0.000 0.208 126 L C 2.246 179.077 176.870 -0.064 0.000 1.073 126 L CA 1.834 56.643 54.840 -0.052 0.000 0.745 126 L CB -0.893 41.137 42.059 -0.049 0.000 0.894 126 L HN 0.053 nan 8.230 nan 0.000 0.432 127 S N -0.884 114.776 115.700 -0.066 0.000 2.399 127 S HA -0.109 4.362 4.470 0.001 0.000 0.231 127 S C 2.040 176.589 174.600 -0.085 0.000 1.022 127 S CA 1.011 59.162 58.200 -0.081 0.000 0.983 127 S CB -0.431 62.719 63.200 -0.084 0.000 0.803 127 S HN 0.673 nan 8.310 nan 0.000 0.480 128 A N 0.383 123.159 122.820 -0.075 0.000 2.119 128 A HA -0.004 4.316 4.320 0.001 0.000 0.217 128 A C 2.186 179.717 177.584 -0.087 0.000 1.153 128 A CA 1.798 53.790 52.037 -0.076 0.000 0.692 128 A CB -0.804 18.158 19.000 -0.063 0.000 0.799 128 A HN 0.711 nan 8.150 nan 0.000 0.458 129 T N -2.687 111.810 114.554 -0.095 0.000 3.037 129 T HA 0.359 4.709 4.350 0.001 0.000 0.251 129 T C 0.568 175.161 174.700 -0.179 0.000 1.079 129 T CA -0.288 61.738 62.100 -0.123 0.000 1.067 129 T CB -0.491 68.316 68.868 -0.103 0.000 0.948 129 T HN 0.199 nan 8.240 nan 0.000 0.496 130 L N 2.468 123.609 121.223 -0.137 0.000 2.485 130 L HA 0.264 4.604 4.340 0.001 0.000 0.275 130 L C 0.375 177.163 176.870 -0.136 0.000 1.207 130 L CA -0.575 54.190 54.840 -0.125 0.000 0.855 130 L CB -0.031 41.987 42.059 -0.068 0.000 1.114 130 L HN 0.318 nan 8.230 nan 0.000 0.485 131 H N 1.231 120.287 119.070 -0.023 0.000 2.897 131 H HA 0.020 4.576 4.556 0.001 0.000 0.347 131 H C 0.902 176.223 175.328 -0.011 0.000 1.068 131 H CA 0.488 56.528 56.048 -0.015 0.000 1.426 131 H CB 0.949 30.706 29.762 -0.009 0.000 1.410 131 H HN 0.769 nan 8.280 nan 0.000 0.597 132 A N 2.265 125.158 122.820 0.121 0.000 2.121 132 A HA -0.155 4.165 4.320 0.001 0.000 0.218 132 A C 2.158 179.798 177.584 0.093 0.000 1.154 132 A CA 1.214 53.296 52.037 0.074 0.000 0.679 132 A CB -0.624 18.414 19.000 0.062 0.000 0.795 132 A HN 0.744 nan 8.150 nan 0.000 0.458 133 S N -1.421 114.341 115.700 0.102 0.000 2.595 133 S HA 0.264 4.734 4.470 0.001 0.000 0.235 133 S C 1.568 176.222 174.600 0.091 0.000 0.974 133 S CA 1.056 59.306 58.200 0.082 0.000 0.942 133 S CB -0.758 62.460 63.200 0.030 0.000 0.766 133 S HN 1.846 nan 8.310 nan 0.000 0.536 134 G N 1.679 110.533 108.800 0.090 0.000 2.196 134 G HA2 -0.391 3.570 3.960 0.001 0.000 0.268 134 G HA3 -0.391 3.570 3.960 0.001 0.000 0.268 134 G C 0.942 175.882 174.900 0.066 0.000 0.975 134 G CA 0.605 45.752 45.100 0.077 0.000 0.648 134 G HN 0.549 nan 8.290 nan 0.000 0.538 135 R N 0.524 121.060 120.500 0.060 0.000 2.103 135 R HA -0.070 4.270 4.340 0.001 0.000 0.242 135 R C 1.390 177.716 176.300 0.043 0.000 1.142 135 R CA 1.895 58.016 56.100 0.035 0.000 0.960 135 R CB -0.170 30.125 30.300 -0.010 0.000 0.858 135 R HN 0.618 nan 8.270 nan 0.000 0.439 136 D N -0.767 119.675 120.400 0.070 0.000 2.755 136 D HA 0.065 4.706 4.640 0.001 0.000 0.257 136 D C -0.537 175.777 176.300 0.022 0.000 1.291 136 D CA -0.406 53.628 54.000 0.055 0.000 0.836 136 D CB 0.005 40.863 40.800 0.096 0.000 1.059 136 D HN -0.049 nan 8.370 nan 0.000 0.486 137 D N 1.012 121.420 120.400 0.012 0.000 2.358 137 D HA 0.501 5.141 4.640 0.001 0.000 0.244 137 D C 0.177 176.463 176.300 -0.023 0.000 1.163 137 D CA -0.230 53.759 54.000 -0.019 0.000 0.945 137 D CB 0.793 41.582 40.800 -0.019 0.000 1.152 137 D HN 0.256 nan 8.370 nan 0.000 0.451 138 M N -1.125 118.446 119.600 -0.048 0.000 2.880 138 M HA 0.388 4.868 4.480 0.001 0.000 0.269 138 M C -0.567 175.687 176.300 -0.077 0.000 1.248 138 M CA -1.075 54.195 55.300 -0.050 0.000 0.821 138 M CB 1.411 33.982 32.600 -0.048 0.000 1.650 138 M HN 0.245 nan 8.290 nan 0.000 0.479 139 S N 0.094 115.748 115.700 -0.077 0.000 2.603 139 S HA 0.412 4.883 4.470 0.001 0.000 0.268 139 S C 0.842 175.356 174.600 -0.144 0.000 1.317 139 S CA -0.687 57.450 58.200 -0.106 0.000 1.012 139 S CB 0.554 63.701 63.200 -0.088 0.000 0.926 139 S HN 0.740 nan 8.310 nan 0.000 0.539 140 I N 0.870 121.317 120.570 -0.205 0.000 2.264 140 I HA -0.157 4.013 4.170 0.001 0.000 0.248 140 I C 2.361 178.328 176.117 -0.251 0.000 1.111 140 I CA 1.097 62.222 61.300 -0.290 0.000 1.382 140 I CB -0.463 37.229 38.000 -0.514 0.000 1.060 140 I HN 0.661 nan 8.210 nan 0.000 0.418 141 L N 1.289 122.392 121.223 -0.199 0.000 1.994 141 L HA -0.180 4.161 4.340 0.001 0.000 0.208 141 L C 2.627 179.439 176.870 -0.096 0.000 1.071 141 L CA 2.229 56.988 54.840 -0.135 0.000 0.745 141 L CB -0.842 41.160 42.059 -0.094 0.000 0.892 141 L HN 0.187 nan 8.230 nan 0.000 0.431 142 A N -0.282 122.488 122.820 -0.083 0.000 1.927 142 A HA -0.304 4.017 4.320 0.001 0.000 0.220 142 A C 2.407 179.953 177.584 -0.064 0.000 1.185 142 A CA 2.482 54.483 52.037 -0.060 0.000 0.639 142 A CB -0.866 18.103 19.000 -0.051 0.000 0.820 142 A HN 0.655 nan 8.150 nan 0.000 0.451 143 M N -0.395 119.155 119.600 -0.083 0.000 2.067 143 M HA -0.227 4.253 4.480 0.001 0.000 0.260 143 M C 2.199 178.450 176.300 -0.081 0.000 1.069 143 M CA 2.315 57.567 55.300 -0.080 0.000 1.117 143 M CB -0.930 31.614 32.600 -0.093 0.000 1.334 143 M HN 0.598 nan 8.290 nan 0.000 0.407 144 Q N -0.223 119.521 119.800 -0.093 0.000 2.112 144 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 144 Q C 2.093 178.052 176.000 -0.068 0.000 0.987 144 Q CA 1.938 57.695 55.803 -0.076 0.000 0.858 144 Q CB -0.287 28.405 28.738 -0.078 0.000 0.905 144 Q HN 0.603 nan 8.270 nan 0.000 0.420 145 R N 0.114 120.579 120.500 -0.058 0.000 2.081 145 R HA -0.140 4.201 4.340 0.001 0.000 0.235 145 R C 2.368 178.640 176.300 -0.048 0.000 1.131 145 R CA 1.025 57.102 56.100 -0.038 0.000 0.960 145 R CB -0.551 29.736 30.300 -0.022 0.000 0.856 145 R HN 0.190 nan 8.270 nan 0.000 0.436 146 L N 1.993 123.184 121.223 -0.053 0.000 1.990 146 L HA -0.219 4.122 4.340 0.001 0.000 0.213 146 L C 1.569 178.332 176.870 -0.177 0.000 1.072 146 L CA 1.877 56.684 54.840 -0.055 0.000 0.755 146 L CB -0.755 41.279 42.059 -0.042 0.000 0.889 146 L HN 0.143 nan 8.230 nan 0.000 0.432 147 N N 0.005 118.589 118.700 -0.193 0.000 2.106 147 N HA -0.161 4.580 4.740 0.001 0.000 0.188 147 N C 1.612 176.873 175.510 -0.415 0.000 1.029 147 N CA 1.723 54.604 53.050 -0.282 0.000 0.848 147 N CB -0.269 38.128 38.487 -0.151 0.000 1.007 147 N HN 0.574 nan 8.380 nan 0.000 0.423 148 E N 0.032 120.092 120.200 -0.234 0.000 2.511 148 E HA -0.023 4.327 4.350 0.001 0.000 0.196 148 E C -0.632 175.920 176.600 -0.081 0.000 1.066 148 E CA -0.029 56.284 56.400 -0.145 0.000 0.871 148 E CB -0.316 29.349 29.700 -0.058 0.000 0.863 148 E HN 0.475 nan 8.360 nan 0.000 0.520 149 H N 0.537 119.605 119.070 -0.004 0.000 2.604 149 H HA -0.173 4.384 4.556 0.001 0.000 0.321 149 H C -0.391 174.936 175.328 -0.002 0.000 1.132 149 H CA 0.225 56.271 56.048 -0.004 0.000 1.129 149 H CB -1.018 28.742 29.762 -0.002 0.000 1.526 149 H HN 0.151 nan 8.280 nan 0.000 0.415 150 Q N -0.088 119.761 119.800 0.082 0.000 2.456 150 Q HA 0.181 4.521 4.340 0.001 0.000 0.284 150 Q C -1.973 174.046 176.000 0.031 0.000 1.061 150 Q CA -1.822 54.011 55.803 0.050 0.000 0.799 150 Q CB 2.173 30.931 28.738 0.033 0.000 1.445 150 Q HN 0.085 nan 8.270 nan 0.000 0.411 151 P HA -0.101 nan 4.420 nan 0.000 0.239 151 P C -0.549 176.756 177.300 0.008 0.000 1.184 151 P CA 0.918 64.027 63.100 0.015 0.000 0.760 151 P CB 0.223 31.932 31.700 0.014 0.000 0.884 152 N N -2.356 116.349 118.700 0.008 0.000 2.610 152 N HA 0.503 5.243 4.740 0.001 0.000 0.264 152 N C -0.093 175.417 175.510 -0.000 0.000 1.348 152 N CA -0.945 52.108 53.050 0.004 0.000 0.819 152 N CB 0.651 39.144 38.487 0.009 0.000 1.521 152 N HN -0.197 nan 8.380 nan 0.000 0.497 153 G N -0.846 107.953 108.800 -0.003 0.000 2.510 153 G HA2 0.469 4.429 3.960 0.001 0.000 0.280 153 G HA3 0.469 4.429 3.960 0.001 0.000 0.280 153 G C -2.417 172.491 174.900 0.013 0.000 1.386 153 G CA -1.715 43.383 45.100 -0.003 0.000 1.047 153 G HN 0.518 nan 8.290 nan 0.000 0.527 154 P HA 0.150 nan 4.420 nan 0.000 0.256 154 P C 0.083 177.403 177.300 0.034 0.000 1.173 154 P CA 0.794 63.914 63.100 0.032 0.000 0.768 154 P CB 0.954 32.686 31.700 0.054 0.000 0.758 155 A N 2.760 125.596 122.820 0.027 0.000 2.382 155 A HA 0.201 4.521 4.320 0.001 0.000 0.228 155 A C 0.785 178.385 177.584 0.026 0.000 1.217 155 A CA 0.463 52.516 52.037 0.027 0.000 0.923 155 A CB -0.079 18.934 19.000 0.022 0.000 0.979 155 A HN 0.484 nan 8.150 nan 0.000 0.515 156 T N -3.708 110.860 114.554 0.024 0.000 2.895 156 T HA 0.509 4.859 4.350 0.001 0.000 0.283 156 T C -2.018 172.691 174.700 0.015 0.000 1.014 156 T CA -1.837 60.278 62.100 0.025 0.000 1.037 156 T CB 1.811 70.699 68.868 0.034 0.000 1.006 156 T HN -0.145 nan 8.240 nan 0.000 0.468 157 P HA -0.219 nan 4.420 nan 0.000 0.219 157 P C 1.733 179.015 177.300 -0.031 0.000 1.161 157 P CA 1.007 64.110 63.100 0.006 0.000 0.909 157 P CB -0.166 31.558 31.700 0.040 0.000 0.793 158 V N -0.081 119.777 119.914 -0.094 0.000 2.244 158 V HA -0.241 3.879 4.120 0.001 0.000 0.244 158 V C 2.074 178.094 176.094 -0.123 0.000 1.042 158 V CA 2.283 64.454 62.300 -0.215 0.000 1.006 158 V CB -1.380 30.192 31.823 -0.419 0.000 0.641 158 V HN 0.070 nan 8.190 nan 0.000 0.446 159 D N -0.107 120.241 120.400 -0.087 0.000 2.149 159 D HA -0.213 4.428 4.640 0.001 0.000 0.194 159 D C 2.193 178.507 176.300 0.022 0.000 1.001 159 D CA 1.773 55.750 54.000 -0.039 0.000 0.849 159 D CB -0.260 40.529 40.800 -0.018 0.000 0.939 159 D HN 0.385 nan 8.370 nan 0.000 0.449 160 M N -0.219 119.403 119.600 0.037 0.000 2.099 160 M HA -0.109 4.371 4.480 0.001 0.000 0.262 160 M C 2.453 178.834 176.300 0.134 0.000 1.067 160 M CA 0.754 56.107 55.300 0.088 0.000 1.124 160 M CB -0.355 32.288 32.600 0.071 0.000 1.353 160 M HN -0.107 nan 8.290 nan 0.000 0.410 161 V N 0.306 120.271 119.914 0.085 0.000 2.490 161 V HA -0.179 3.941 4.120 0.001 0.000 0.250 161 V C 2.173 178.368 176.094 0.169 0.000 1.061 161 V CA 1.481 63.850 62.300 0.115 0.000 1.064 161 V CB -0.071 31.787 31.823 0.058 0.000 0.670 161 V HN 0.272 nan 8.190 nan 0.000 0.461 162 V N 0.263 120.239 119.914 0.104 0.000 2.307 162 V HA -0.221 3.899 4.120 0.001 0.000 0.245 162 V C 2.341 178.537 176.094 0.171 0.000 1.045 162 V CA 2.437 64.808 62.300 0.117 0.000 1.024 162 V CB -0.731 31.104 31.823 0.020 0.000 0.651 162 V HN 0.682 nan 8.190 nan 0.000 0.449 163 D N -1.008 119.493 120.400 0.169 0.000 2.097 163 D HA -0.240 4.400 4.640 0.001 0.000 0.195 163 D C 2.029 178.487 176.300 0.264 0.000 0.989 163 D CA 1.551 55.689 54.000 0.231 0.000 0.827 163 D CB -0.269 40.659 40.800 0.213 0.000 0.966 163 D HN 0.484 nan 8.370 nan 0.000 0.456 164 Y N -0.353 120.030 120.300 0.139 0.000 2.081 164 Y HA -0.341 4.209 4.550 0.001 0.000 0.280 164 Y C 2.255 178.216 175.900 0.102 0.000 1.163 164 Y CA 2.339 60.517 58.100 0.130 0.000 1.135 164 Y CB -0.737 37.784 38.460 0.101 0.000 0.970 164 Y HN 0.166 nan 8.280 nan 0.000 0.498 165 Y N 0.901 121.293 120.300 0.154 0.000 2.181 165 Y HA -0.220 4.330 4.550 0.001 0.000 0.288 165 Y C 2.145 177.964 175.900 -0.135 0.000 1.146 165 Y CA 2.074 60.166 58.100 -0.012 0.000 1.164 165 Y CB -0.474 37.922 38.460 -0.106 0.000 0.982 165 Y HN 0.031 nan 8.280 nan 0.000 0.515 166 K N -1.060 119.016 120.400 -0.539 0.000 2.097 166 K HA -0.090 4.231 4.320 0.001 0.000 0.205 166 K C 1.329 177.292 176.600 -1.062 0.000 1.050 166 K CA 1.899 57.615 56.287 -0.952 0.000 0.938 166 K CB -0.177 31.809 32.500 -0.856 0.000 0.718 166 K HN 0.357 nan 8.250 nan 0.000 0.442 167 F N -0.231 119.577 119.950 -0.237 0.000 2.522 167 F HA 0.087 4.614 4.527 0.001 0.000 0.275 167 F C 1.706 177.390 175.800 -0.193 0.000 0.890 167 F CA -0.287 57.627 58.000 -0.143 0.000 1.157 167 F CB -0.299 38.725 39.000 0.040 0.000 1.117 167 F HN -0.184 nan 8.300 nan 0.000 0.787 168 D N 0.082 120.440 120.400 -0.069 0.000 2.133 168 D HA -0.278 4.362 4.640 0.001 0.000 0.192 168 D C 1.746 177.887 176.300 -0.264 0.000 1.001 168 D CA 1.693 55.495 54.000 -0.331 0.000 0.844 168 D CB -0.585 39.567 40.800 -1.079 0.000 0.944 168 D HN 0.247 nan 8.370 nan 0.000 0.447 169 Y N 0.647 120.684 120.300 -0.439 0.000 2.556 169 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 169 Y C 1.897 177.723 175.900 -0.124 0.000 1.149 169 Y CA 1.099 59.100 58.100 -0.164 0.000 1.329 169 Y CB 0.106 38.481 38.460 -0.141 0.000 0.975 169 Y HN -0.087 nan 8.280 nan 0.000 0.561 170 E N -1.360 118.595 120.200 -0.409 0.000 2.256 170 E HA 0.087 4.437 4.350 0.001 0.000 0.198 170 E C 1.075 177.337 176.600 -0.563 0.000 0.908 170 E CA 0.944 56.923 56.400 -0.701 0.000 0.915 170 E CB -0.424 28.628 29.700 -1.079 0.000 0.890 170 E HN 0.370 nan 8.360 nan 0.000 0.484 171 F N -0.433 119.560 119.950 0.072 0.000 2.704 171 F HA 0.473 5.001 4.527 0.001 0.000 0.304 171 F C 1.133 177.104 175.800 0.285 0.000 1.094 171 F CA 0.082 58.185 58.000 0.172 0.000 1.275 171 F CB 0.745 39.815 39.000 0.117 0.000 1.073 171 F HN 0.080 nan 8.300 nan 0.000 0.586 172 A N 0.514 123.539 122.820 0.342 0.000 2.899 172 A HA -0.240 4.080 4.320 0.001 0.000 0.257 172 A C 0.188 177.818 177.584 0.076 0.000 1.335 172 A CA 1.270 53.432 52.037 0.209 0.000 0.924 172 A CB -2.167 16.899 19.000 0.110 0.000 1.105 172 A HN 0.504 nan 8.150 nan 0.000 0.765 173 E N -0.863 119.393 120.200 0.092 0.000 2.413 173 E HA 0.488 4.839 4.350 0.001 0.000 0.277 173 E C -2.995 173.629 176.600 0.040 0.000 0.958 173 E CA -2.239 54.187 56.400 0.042 0.000 0.779 173 E CB 2.435 32.155 29.700 0.034 0.000 1.278 173 E HN 0.212 nan 8.360 nan 0.000 0.456 174 P HA 0.073 nan 4.420 nan 0.000 0.272 174 P C -2.263 175.033 177.300 -0.008 0.000 1.223 174 P CA -1.212 61.901 63.100 0.021 0.000 0.784 174 P CB 0.302 32.019 31.700 0.028 0.000 0.923 175 P HA -0.192 nan 4.420 nan 0.000 0.218 175 P C 1.425 178.636 177.300 -0.149 0.000 1.150 175 P CA 1.982 64.968 63.100 -0.190 0.000 0.841 175 P CB -0.246 31.264 31.700 -0.316 0.000 0.784 176 R N -0.098 120.349 120.500 -0.089 0.000 2.316 176 R HA -0.012 4.328 4.340 0.001 0.000 0.202 176 R C 1.387 177.650 176.300 -0.062 0.000 1.029 176 R CA 1.254 57.310 56.100 -0.072 0.000 1.018 176 R CB -0.918 29.356 30.300 -0.044 0.000 0.888 176 R HN 0.249 nan 8.270 nan 0.000 0.471 177 V N -3.330 116.547 119.914 -0.061 0.000 3.645 177 V HA 0.259 4.379 4.120 0.001 0.000 0.275 177 V C 0.147 176.196 176.094 -0.076 0.000 1.356 177 V CA -0.162 62.104 62.300 -0.056 0.000 1.051 177 V CB 0.419 32.215 31.823 -0.045 0.000 0.828 177 V HN 0.134 nan 8.190 nan 0.000 0.441 178 T N 2.014 116.506 114.554 -0.103 0.000 2.882 178 T HA 0.406 4.756 4.350 0.001 0.000 0.287 178 T C 0.156 174.761 174.700 -0.158 0.000 0.992 178 T CA 0.408 62.420 62.100 -0.145 0.000 1.076 178 T CB 1.413 70.169 68.868 -0.187 0.000 0.961 178 T HN 0.449 nan 8.240 nan 0.000 0.490 179 S N 2.160 117.767 115.700 -0.156 0.000 2.510 179 S HA 0.081 4.552 4.470 0.001 0.000 0.279 179 S C 1.284 175.732 174.600 -0.253 0.000 1.284 179 S CA -0.821 57.270 58.200 -0.183 0.000 1.059 179 S CB -0.021 63.045 63.200 -0.223 0.000 0.901 179 S HN 0.641 nan 8.310 nan 0.000 0.491 180 L N 5.406 126.508 121.223 -0.201 0.000 2.017 180 L HA -0.055 4.286 4.340 0.001 0.000 0.208 180 L C 2.465 179.211 176.870 -0.206 0.000 1.073 180 L CA 1.971 56.700 54.840 -0.186 0.000 0.745 180 L CB -0.724 41.251 42.059 -0.140 0.000 0.894 180 L HN 0.908 nan 8.230 nan 0.000 0.432 181 Q N -0.791 118.873 119.800 -0.228 0.000 2.437 181 Q HA -0.109 4.231 4.340 0.001 0.000 0.210 181 Q C 0.407 176.180 176.000 -0.378 0.000 0.972 181 Q CA 0.955 56.609 55.803 -0.248 0.000 0.903 181 Q CB 0.061 28.674 28.738 -0.209 0.000 0.967 181 Q HN 0.659 nan 8.270 nan 0.000 0.486 182 N N -0.988 117.404 118.700 -0.513 0.000 2.299 182 N HA 0.058 4.799 4.740 0.001 0.000 0.246 182 N C 0.001 175.240 175.510 -0.451 0.000 1.254 182 N CA 0.574 53.208 53.050 -0.693 0.000 0.879 182 N CB 1.572 39.133 38.487 -1.542 0.000 1.214 182 N HN 0.197 nan 8.380 nan 0.000 0.510 183 T N -4.031 110.333 114.554 -0.317 0.000 3.074 183 T HA 0.148 4.499 4.350 0.001 0.000 0.258 183 T C 0.204 174.913 174.700 0.015 0.000 0.891 183 T CA 0.087 62.049 62.100 -0.230 0.000 0.867 183 T CB 0.588 69.080 68.868 -0.626 0.000 1.261 183 T HN -0.176 nan 8.240 nan 0.000 0.537 184 V N 4.636 124.532 119.914 -0.031 0.000 2.305 184 V HA 0.514 4.634 4.120 0.001 0.000 0.275 184 V C -2.536 173.549 176.094 -0.015 0.000 1.020 184 V CA -2.010 60.316 62.300 0.044 0.000 0.811 184 V CB 1.333 33.193 31.823 0.063 0.000 1.031 184 V HN 0.235 nan 8.190 nan 0.000 0.439 185 P HA 0.414 nan 4.420 nan 0.000 0.293 185 P C -1.003 176.331 177.300 0.056 0.000 1.304 185 P CA -0.667 62.462 63.100 0.048 0.000 0.767 185 P CB 1.706 33.420 31.700 0.023 0.000 1.247 186 L N -0.279 121.026 121.223 0.136 0.000 2.319 186 L HA 0.512 4.852 4.340 0.001 0.000 0.281 186 L C 1.367 178.271 176.870 0.056 0.000 1.005 186 L CA -0.564 54.360 54.840 0.140 0.000 0.828 186 L CB 0.750 43.004 42.059 0.325 0.000 1.227 186 L HN 0.499 nan 8.230 nan 0.000 0.415 187 A N 2.994 125.806 122.820 -0.013 0.000 1.958 187 A HA -0.215 4.105 4.320 0.001 0.000 0.221 187 A C 1.937 179.529 177.584 0.014 0.000 1.178 187 A CA 2.615 54.618 52.037 -0.056 0.000 0.642 187 A CB -0.896 17.999 19.000 -0.176 0.000 0.816 187 A HN 0.837 nan 8.150 nan 0.000 0.453 188 T N -0.733 113.849 114.554 0.047 0.000 2.653 188 T HA -0.205 4.145 4.350 0.001 0.000 0.268 188 T C 1.471 175.946 174.700 -0.375 0.000 1.035 188 T CA 2.056 64.041 62.100 -0.193 0.000 1.154 188 T CB -0.469 67.983 68.868 -0.693 0.000 0.862 188 T HN 0.565 nan 8.240 nan 0.000 0.441 189 F N 0.554 120.473 119.950 -0.052 0.000 2.317 189 F HA 0.094 4.622 4.527 0.001 0.000 0.293 189 F C 2.869 178.620 175.800 -0.081 0.000 1.085 189 F CA 0.090 58.049 58.000 -0.068 0.000 1.390 189 F CB -0.257 38.703 39.000 -0.067 0.000 1.077 189 F HN 0.012 nan 8.300 nan 0.000 0.517 190 S N 0.037 115.779 115.700 0.071 0.000 2.382 190 S HA -0.169 4.301 4.470 0.001 0.000 0.228 190 S C 1.324 175.868 174.600 -0.093 0.000 1.027 190 S CA 1.662 59.854 58.200 -0.014 0.000 0.991 190 S CB -0.241 62.930 63.200 -0.050 0.000 0.823 190 S HN 0.354 nan 8.310 nan 0.000 0.469 191 D N -0.149 120.118 120.400 -0.221 0.000 2.369 191 D HA 0.148 4.789 4.640 0.001 0.000 0.231 191 D C 1.129 177.215 176.300 -0.357 0.000 0.967 191 D CA 0.690 54.453 54.000 -0.395 0.000 0.905 191 D CB -0.254 40.131 40.800 -0.692 0.000 1.044 191 D HN 0.449 nan 8.370 nan 0.000 0.487 192 F N 0.529 120.437 119.950 -0.071 0.000 2.695 192 F HA 0.414 4.942 4.527 0.001 0.000 0.303 192 F C 1.293 177.049 175.800 -0.074 0.000 1.091 192 F CA 0.031 57.953 58.000 -0.129 0.000 1.300 192 F CB 0.908 39.727 39.000 -0.301 0.000 1.071 192 F HN -0.039 nan 8.300 nan 0.000 0.578 193 G N 0.709 109.581 108.800 0.120 0.000 2.555 193 G HA2 -0.177 3.783 3.960 0.001 0.000 0.686 193 G HA3 -0.177 3.783 3.960 0.001 0.000 0.686 193 G C -0.441 174.581 174.900 0.204 0.000 1.275 193 G CA -0.585 44.584 45.100 0.115 0.000 0.871 193 G HN 0.093 nan 8.290 nan 0.000 0.603 194 D N -0.075 120.384 120.400 0.100 0.000 2.348 194 D HA 0.051 4.691 4.640 0.001 0.000 0.211 194 D C 0.288 176.571 176.300 -0.028 0.000 0.998 194 D CA 0.434 54.417 54.000 -0.028 0.000 0.873 194 D CB 0.240 40.951 40.800 -0.149 0.000 0.925 194 D HN 0.404 nan 8.370 nan 0.000 0.524 195 D N 1.215 121.664 120.400 0.080 0.000 2.350 195 D HA 0.138 4.778 4.640 0.001 0.000 0.249 195 D C 0.410 176.821 176.300 0.186 0.000 1.119 195 D CA -0.042 54.017 54.000 0.100 0.000 0.886 195 D CB 2.342 43.235 40.800 0.154 0.000 1.195 195 D HN -0.102 nan 8.370 nan 0.000 0.437 196 V N 0.517 120.537 119.914 0.177 0.000 2.715 196 V HA 0.580 4.700 4.120 0.001 0.000 0.310 196 V C -1.314 174.994 176.094 0.357 0.000 1.054 196 V CA -0.775 61.719 62.300 0.323 0.000 0.928 196 V CB 1.564 33.525 31.823 0.230 0.000 1.007 196 V HN 0.326 nan 8.190 nan 0.000 0.437 197 Y N 3.358 123.896 120.300 0.397 0.000 2.338 197 Y HA 0.543 5.093 4.550 0.001 0.000 0.333 197 Y C -0.460 175.613 175.900 0.290 0.000 0.968 197 Y CA -0.912 57.375 58.100 0.311 0.000 1.123 197 Y CB 2.016 40.484 38.460 0.013 0.000 1.165 197 Y HN 0.808 nan 8.280 nan 0.000 0.452 198 F N 4.826 124.859 119.950 0.139 0.000 2.434 198 F HA 0.411 4.939 4.527 0.001 0.000 0.358 198 F C -0.289 175.434 175.800 -0.128 0.000 1.136 198 F CA -0.696 57.122 58.000 -0.302 0.000 1.157 198 F CB 0.267 39.141 39.000 -0.211 0.000 1.167 198 F HN 0.176 nan 8.300 nan 0.000 0.539 199 V N 6.608 126.186 119.914 -0.560 0.000 2.415 199 V HA 0.347 4.467 4.120 0.001 0.000 0.267 199 V C 0.487 176.348 176.094 -0.388 0.000 1.042 199 V CA -0.019 62.030 62.300 -0.417 0.000 1.000 199 V CB 0.238 31.693 31.823 -0.612 0.000 1.015 199 V HN 0.882 nan 8.190 nan 0.000 0.478 200 A N 4.259 127.048 122.820 -0.052 0.000 3.159 200 A HA 0.525 4.845 4.320 0.001 0.000 0.330 200 A C -0.384 177.255 177.584 0.091 0.000 1.032 200 A CA -0.432 51.669 52.037 0.106 0.000 0.841 200 A CB 0.119 19.255 19.000 0.227 0.000 1.093 200 A HN 0.731 nan 8.150 nan 0.000 0.478 201 D N 0.865 121.293 120.400 0.047 0.000 2.629 201 D HA 0.255 4.896 4.640 0.001 0.000 0.250 201 D C 0.553 176.880 176.300 0.045 0.000 1.126 201 D CA -0.364 53.654 54.000 0.030 0.000 0.852 201 D CB 2.028 42.814 40.800 -0.023 0.000 1.335 201 D HN 0.197 nan 8.370 nan 0.000 0.518 202 Q N 2.293 122.120 119.800 0.046 0.000 2.439 202 Q HA -0.027 4.314 4.340 0.001 0.000 0.211 202 Q C 1.590 177.586 176.000 -0.006 0.000 0.978 202 Q CA 1.246 57.065 55.803 0.026 0.000 0.897 202 Q CB 0.104 28.856 28.738 0.022 0.000 0.956 202 Q HN 0.430 nan 8.270 nan 0.000 0.483 203 R N -1.118 119.378 120.500 -0.008 0.000 2.189 203 R HA 0.170 4.510 4.340 0.001 0.000 0.218 203 R C 0.450 176.744 176.300 -0.010 0.000 1.074 203 R CA 0.611 56.696 56.100 -0.025 0.000 0.991 203 R CB 0.085 30.370 30.300 -0.024 0.000 0.883 203 R HN 0.253 nan 8.270 nan 0.000 0.457 204 G N -0.369 108.447 108.800 0.027 0.000 2.719 204 G HA2 -0.303 3.657 3.960 0.001 0.000 0.686 204 G HA3 -0.303 3.657 3.960 0.001 0.000 0.686 204 G C -0.213 174.786 174.900 0.165 0.000 1.201 204 G CA -0.343 44.802 45.100 0.076 0.000 0.768 204 G HN 0.341 nan 8.290 nan 0.000 0.629 205 Y N 0.598 120.920 120.300 0.036 0.000 2.421 205 Y HA -0.104 4.446 4.550 0.001 0.000 0.292 205 Y C 2.739 178.708 175.900 0.115 0.000 1.136 205 Y CA 1.601 59.731 58.100 0.051 0.000 1.255 205 Y CB 0.173 38.654 38.460 0.036 0.000 0.991 205 Y HN 0.818 nan 8.280 nan 0.000 0.552 206 E N 0.297 120.634 120.200 0.230 0.000 2.267 206 E HA -0.235 4.116 4.350 0.001 0.000 0.197 206 E C 2.066 178.886 176.600 0.366 0.000 0.998 206 E CA 0.865 57.424 56.400 0.265 0.000 0.830 206 E CB -0.410 29.530 29.700 0.400 0.000 0.751 206 E HN 0.474 nan 8.360 nan 0.000 0.491 207 A N 1.729 124.709 122.820 0.267 0.000 1.986 207 A HA -0.170 4.150 4.320 0.001 0.000 0.220 207 A C 2.491 180.235 177.584 0.266 0.000 1.171 207 A CA 1.694 53.871 52.037 0.234 0.000 0.640 207 A CB -0.822 18.242 19.000 0.108 0.000 0.811 207 A HN 0.218 nan 8.150 nan 0.000 0.451 208 V N -0.427 119.611 119.914 0.207 0.000 2.287 208 V HA -0.265 3.856 4.120 0.001 0.000 0.248 208 V C 2.560 178.780 176.094 0.209 0.000 1.053 208 V CA 2.090 64.495 62.300 0.174 0.000 1.027 208 V CB -0.996 30.879 31.823 0.087 0.000 0.646 208 V HN 0.404 nan 8.190 nan 0.000 0.447 209 V N -1.122 118.885 119.914 0.155 0.000 2.287 209 V HA -0.305 3.815 4.120 0.001 0.000 0.248 209 V C 2.204 178.332 176.094 0.057 0.000 1.053 209 V CA 2.199 64.547 62.300 0.081 0.000 1.027 209 V CB -0.925 30.895 31.823 -0.005 0.000 0.646 209 V HN 0.495 nan 8.190 nan 0.000 0.447 210 Y N -0.930 119.434 120.300 0.107 0.000 2.128 210 Y HA -0.295 4.255 4.550 0.001 0.000 0.284 210 Y C 2.491 178.444 175.900 0.087 0.000 1.154 210 Y CA 2.368 60.519 58.100 0.084 0.000 1.149 210 Y CB -0.812 37.701 38.460 0.088 0.000 0.976 210 Y HN 0.308 nan 8.280 nan 0.000 0.505 211 Y N 0.272 120.682 120.300 0.183 0.000 2.081 211 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 211 Y C 2.093 178.049 175.900 0.093 0.000 1.163 211 Y CA 1.689 59.853 58.100 0.106 0.000 1.135 211 Y CB -0.891 37.610 38.460 0.069 0.000 0.970 211 Y HN 0.049 nan 8.280 nan 0.000 0.498 212 L N 0.347 121.554 121.223 -0.026 0.000 2.012 212 L HA -0.240 4.101 4.340 0.001 0.000 0.210 212 L C 2.809 179.694 176.870 0.026 0.000 1.073 212 L CA 1.946 56.759 54.840 -0.044 0.000 0.748 212 L CB -1.190 40.962 42.059 0.154 0.000 0.891 212 L HN 0.378 nan 8.230 nan 0.000 0.431 213 A N -0.477 122.343 122.820 -0.000 0.000 1.972 213 A HA -0.080 4.240 4.320 0.001 0.000 0.219 213 A C 1.952 179.354 177.584 -0.302 0.000 1.169 213 A CA 1.512 53.460 52.037 -0.149 0.000 0.635 213 A CB -1.116 17.769 19.000 -0.192 0.000 0.810 213 A HN 0.420 nan 8.150 nan 0.000 0.446 214 G N -1.229 107.470 108.800 -0.168 0.000 3.709 214 G HA2 0.392 4.352 3.960 0.001 0.000 0.272 214 G HA3 0.392 4.352 3.960 0.001 0.000 0.272 214 G C 0.529 175.338 174.900 -0.152 0.000 1.259 214 G CA -0.128 44.882 45.100 -0.150 0.000 1.512 214 G HN 0.513 nan 8.290 nan 0.000 0.625 215 Q N -0.638 119.097 119.800 -0.109 0.000 2.126 215 Q HA 0.124 4.465 4.340 0.001 0.000 0.233 215 Q C 0.765 176.843 176.000 0.129 0.000 0.788 215 Q CA 0.068 55.855 55.803 -0.026 0.000 0.968 215 Q CB 0.781 29.480 28.738 -0.067 0.000 1.163 215 Q HN 0.885 nan 8.270 nan 0.000 0.471 216 Y N -3.067 117.186 120.300 -0.079 0.000 2.450 216 Y HA 0.398 4.948 4.550 0.001 0.000 0.279 216 Y C 0.224 176.094 175.900 -0.049 0.000 1.106 216 Y CA -0.541 57.524 58.100 -0.058 0.000 1.143 216 Y CB 0.446 38.871 38.460 -0.058 0.000 1.328 216 Y HN -0.221 nan 8.280 nan 0.000 0.553 217 L N 3.868 124.718 121.223 -0.621 0.000 2.305 217 L HA 0.319 4.659 4.340 0.001 0.000 0.281 217 L C 0.181 176.927 176.870 -0.206 0.000 1.085 217 L CA -0.607 53.979 54.840 -0.424 0.000 0.813 217 L CB 1.326 43.066 42.059 -0.531 0.000 1.157 217 L HN 0.123 nan 8.230 nan 0.000 0.436 218 K N 2.649 122.973 120.400 -0.125 0.000 2.447 218 K HA 0.111 4.431 4.320 0.001 0.000 0.281 218 K C -0.210 176.353 176.600 -0.062 0.000 1.031 218 K CA -0.118 56.125 56.287 -0.072 0.000 1.019 218 K CB 0.467 32.938 32.500 -0.048 0.000 0.918 218 K HN 0.716 nan 8.250 nan 0.000 0.476 219 T N 0.783 115.311 114.554 -0.044 0.000 2.918 219 T HA 0.141 4.492 4.350 0.001 0.000 0.286 219 T C -0.462 174.231 174.700 -0.011 0.000 1.026 219 T CA -1.128 60.958 62.100 -0.023 0.000 1.031 219 T CB 1.448 70.308 68.868 -0.013 0.000 1.046 219 T HN 0.570 nan 8.240 nan 0.000 0.479 220 D N 1.039 121.438 120.400 -0.003 0.000 2.382 220 D HA 0.064 4.704 4.640 0.001 0.000 0.259 220 D C 0.947 177.247 176.300 0.001 0.000 1.224 220 D CA -0.077 53.923 54.000 -0.001 0.000 0.894 220 D CB 0.359 41.161 40.800 0.003 0.000 1.127 220 D HN 0.458 nan 8.370 nan 0.000 0.487 221 D N 3.321 123.721 120.400 -0.000 0.000 2.203 221 D HA -0.194 4.447 4.640 0.001 0.000 0.199 221 D C 1.302 177.603 176.300 0.002 0.000 0.997 221 D CA 1.300 55.300 54.000 0.001 0.000 0.863 221 D CB 0.386 41.186 40.800 0.000 0.000 0.928 221 D HN 0.564 nan 8.370 nan 0.000 0.458 222 K N -0.010 120.391 120.400 0.002 0.000 2.063 222 K HA -0.015 4.306 4.320 0.001 0.000 0.204 222 K C 2.379 178.980 176.600 0.001 0.000 1.039 222 K CA 1.067 57.355 56.287 0.001 0.000 0.957 222 K CB -0.122 32.379 32.500 0.001 0.000 0.764 222 K HN 0.024 nan 8.250 nan 0.000 0.447 223 S N -0.691 115.010 115.700 0.002 0.000 2.406 223 S HA 0.077 4.548 4.470 0.001 0.000 0.224 223 S C 1.661 176.263 174.600 0.003 0.000 1.030 223 S CA 1.014 59.215 58.200 0.002 0.000 0.958 223 S CB 0.297 63.499 63.200 0.004 0.000 0.811 223 S HN 0.504 nan 8.310 nan 0.000 0.489 224 G N 0.880 109.684 108.800 0.008 0.000 2.238 224 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 224 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 224 G C -0.050 174.867 174.900 0.028 0.000 0.996 224 G CA -0.082 45.026 45.100 0.015 0.000 0.632 224 G HN 0.592 nan 8.290 nan 0.000 0.503 225 K N 0.863 121.279 120.400 0.028 0.000 2.484 225 K HA 0.345 4.665 4.320 0.001 0.000 0.280 225 K C 0.857 177.479 176.600 0.038 0.000 1.013 225 K CA -0.113 56.203 56.287 0.048 0.000 1.029 225 K CB 0.690 33.214 32.500 0.040 0.000 0.902 225 K HN 0.348 nan 8.250 nan 0.000 0.481 226 I N 3.634 124.234 120.570 0.051 0.000 2.668 226 I HA -0.135 4.035 4.170 0.001 0.000 0.285 226 I C 1.250 177.361 176.117 -0.009 0.000 1.168 226 I CA 0.157 61.456 61.300 -0.001 0.000 1.424 226 I CB 0.379 38.361 38.000 -0.030 0.000 1.377 226 I HN 0.481 nan 8.210 nan 0.000 0.560 227 V N 1.104 121.003 119.914 -0.025 0.000 3.380 227 V HA 0.208 4.328 4.120 0.001 0.000 0.307 227 V C 0.625 176.700 176.094 -0.033 0.000 1.434 227 V CA -0.325 61.962 62.300 -0.020 0.000 1.075 227 V CB 0.036 31.851 31.823 -0.012 0.000 0.954 227 V HN 0.688 nan 8.190 nan 0.000 0.444 228 D N 3.587 123.954 120.400 -0.055 0.000 2.434 228 D HA 0.145 4.785 4.640 0.001 0.000 0.252 228 D C -1.159 175.110 176.300 -0.051 0.000 1.185 228 D CA -1.174 52.789 54.000 -0.062 0.000 0.886 228 D CB 2.131 42.870 40.800 -0.103 0.000 1.148 228 D HN 0.229 nan 8.370 nan 0.000 0.483 229 P HA -0.080 nan 4.420 nan 0.000 0.228 229 P C 0.970 178.245 177.300 -0.042 0.000 1.151 229 P CA 0.598 63.680 63.100 -0.030 0.000 0.770 229 P CB 0.329 32.019 31.700 -0.018 0.000 0.786 230 R N -0.887 119.582 120.500 -0.051 0.000 2.193 230 R HA 0.053 4.393 4.340 0.001 0.000 0.213 230 R C 0.845 177.097 176.300 -0.080 0.000 1.055 230 R CA 0.112 56.177 56.100 -0.058 0.000 0.995 230 R CB -0.364 29.912 30.300 -0.040 0.000 0.893 230 R HN 0.179 nan 8.270 nan 0.000 0.459 231 L N 1.752 122.925 121.223 -0.084 0.000 2.264 231 L HA 0.181 4.521 4.340 0.001 0.000 0.289 231 L C -1.024 175.797 176.870 -0.082 0.000 1.044 231 L CA -0.047 54.737 54.840 -0.093 0.000 0.807 231 L CB 1.422 43.419 42.059 -0.103 0.000 1.192 231 L HN -0.092 nan 8.230 nan 0.000 0.425 232 Q N 6.543 126.284 119.800 -0.097 0.000 2.357 232 Q HA 0.439 4.779 4.340 0.001 0.000 0.266 232 Q C -0.935 175.015 176.000 -0.083 0.000 1.021 232 Q CA -0.431 55.324 55.803 -0.080 0.000 0.784 232 Q CB 2.077 30.759 28.738 -0.094 0.000 1.243 232 Q HN 0.701 nan 8.270 nan 0.000 0.465 233 L N 1.620 122.810 121.223 -0.055 0.000 2.439 233 L HA 0.330 4.670 4.340 0.001 0.000 0.259 233 L C 0.835 177.681 176.870 -0.041 0.000 1.129 233 L CA -0.679 54.129 54.840 -0.055 0.000 0.803 233 L CB 0.303 42.354 42.059 -0.014 0.000 1.161 233 L HN 0.623 nan 8.230 nan 0.000 0.462 234 N N -0.150 118.521 118.700 -0.048 0.000 2.714 234 N HA -0.159 4.582 4.740 0.001 0.000 0.250 234 N C -0.682 174.805 175.510 -0.037 0.000 1.117 234 N CA 0.950 53.987 53.050 -0.022 0.000 0.719 234 N CB -0.854 37.648 38.487 0.025 0.000 1.081 234 N HN 0.518 nan 8.380 nan 0.000 0.557 235 K N 1.013 121.362 120.400 -0.086 0.000 2.334 235 K HA 0.391 4.711 4.320 0.001 0.000 0.265 235 K C -0.211 176.306 176.600 -0.139 0.000 1.039 235 K CA -0.388 55.854 56.287 -0.075 0.000 0.920 235 K CB 1.625 34.081 32.500 -0.074 0.000 1.160 235 K HN -0.132 nan 8.250 nan 0.000 0.451 236 V N 4.349 124.204 119.914 -0.099 0.000 2.288 236 V HA 0.093 4.213 4.120 0.001 0.000 0.266 236 V C 0.436 176.484 176.094 -0.077 0.000 1.048 236 V CA -0.937 61.282 62.300 -0.135 0.000 0.842 236 V CB 1.130 32.943 31.823 -0.018 0.000 1.064 236 V HN 0.364 nan 8.190 nan 0.000 0.472 237 V N 7.344 127.190 119.914 -0.112 0.000 2.509 237 V HA 0.093 4.214 4.120 0.001 0.000 0.297 237 V C 1.349 177.392 176.094 -0.085 0.000 1.014 237 V CA 0.404 62.650 62.300 -0.090 0.000 1.127 237 V CB 0.465 32.213 31.823 -0.125 0.000 0.925 237 V HN 0.791 nan 8.190 nan 0.000 0.480 238 R N 2.745 123.202 120.500 -0.071 0.000 2.394 238 R HA 0.352 4.693 4.340 0.001 0.000 0.220 238 R C 0.415 176.651 176.300 -0.107 0.000 0.887 238 R CA 0.079 56.139 56.100 -0.067 0.000 1.034 238 R CB 0.779 31.061 30.300 -0.030 0.000 1.179 238 R HN 0.794 nan 8.270 nan 0.000 0.561 239 E N 0.363 120.487 120.200 -0.126 0.000 2.321 239 E HA 0.398 4.749 4.350 0.001 0.000 0.281 239 E C -1.399 175.103 176.600 -0.165 0.000 0.910 239 E CA -0.381 55.928 56.400 -0.151 0.000 0.770 239 E CB 1.997 31.650 29.700 -0.079 0.000 1.225 239 E HN -0.075 nan 8.360 nan 0.000 0.417 240 I N 3.626 124.049 120.570 -0.246 0.000 2.389 240 I HA 0.339 4.509 4.170 0.001 0.000 0.288 240 I C -0.464 175.698 176.117 0.074 0.000 0.999 240 I CA -0.577 60.645 61.300 -0.129 0.000 1.129 240 I CB 1.606 39.443 38.000 -0.272 0.000 1.288 240 I HN 0.212 nan 8.210 nan 0.000 0.444 241 K N 6.779 127.238 120.400 0.099 0.000 2.307 241 K HA 0.477 4.798 4.320 0.001 0.000 0.263 241 K C -1.559 175.145 176.600 0.173 0.000 0.973 241 K CA -0.556 55.789 56.287 0.097 0.000 0.846 241 K CB 1.207 33.716 32.500 0.015 0.000 1.100 241 K HN 0.475 nan 8.250 nan 0.000 0.438 242 Y N 0.025 120.352 120.300 0.045 0.000 2.442 242 Y HA 0.691 5.241 4.550 0.001 0.000 0.344 242 Y C -0.629 175.288 175.900 0.029 0.000 0.976 242 Y CA -1.013 57.110 58.100 0.039 0.000 1.040 242 Y CB 1.890 40.387 38.460 0.062 0.000 1.228 242 Y HN 0.388 nan 8.280 nan 0.000 0.451 243 S N 3.068 118.798 115.700 0.051 0.000 2.588 243 S HA 0.537 5.008 4.470 0.001 0.000 0.275 243 S C -2.376 172.256 174.600 0.053 0.000 1.130 243 S CA -1.533 56.663 58.200 -0.006 0.000 0.855 243 S CB 1.737 64.912 63.200 -0.041 0.000 1.116 243 S HN 0.454 nan 8.310 nan 0.000 0.472 244 P HA -0.124 nan 4.420 nan 0.000 0.222 244 P C 1.484 178.801 177.300 0.028 0.000 1.155 244 P CA 2.296 65.425 63.100 0.049 0.000 0.890 244 P CB -0.370 31.351 31.700 0.034 0.000 0.790 245 G N -1.619 107.186 108.800 0.008 0.000 2.402 245 G HA2 0.205 4.166 3.960 0.001 0.000 0.216 245 G HA3 0.205 4.166 3.960 0.001 0.000 0.216 245 G C 0.755 175.635 174.900 -0.033 0.000 1.162 245 G CA 1.019 46.112 45.100 -0.011 0.000 0.777 245 G HN 0.670 nan 8.290 nan 0.000 0.539 246 G N -1.976 106.810 108.800 -0.023 0.000 2.341 246 G HA2 0.521 4.482 3.960 0.001 0.000 0.299 246 G HA3 0.521 4.482 3.960 0.001 0.000 0.299 246 G C -1.622 173.280 174.900 0.004 0.000 1.274 246 G CA 0.085 45.155 45.100 -0.049 0.000 0.853 246 G HN 1.069 nan 8.290 nan 0.000 0.493 247 V N -2.707 117.207 119.914 -0.000 0.000 2.735 247 V HA 0.908 5.028 4.120 0.001 0.000 0.310 247 V C -0.283 175.833 176.094 0.036 0.000 1.061 247 V CA -0.611 61.720 62.300 0.050 0.000 0.913 247 V CB 1.555 33.423 31.823 0.075 0.000 1.005 247 V HN 0.863 nan 8.190 nan 0.000 0.428 248 T N 3.341 117.923 114.554 0.046 0.000 2.824 248 T HA 0.672 5.023 4.350 0.001 0.000 0.280 248 T C -0.623 174.103 174.700 0.043 0.000 0.995 248 T CA -0.250 61.871 62.100 0.035 0.000 1.009 248 T CB 1.443 70.317 68.868 0.011 0.000 0.955 248 T HN 0.753 nan 8.240 nan 0.000 0.452 249 V N 4.925 124.881 119.914 0.070 0.000 2.409 249 V HA 0.440 4.560 4.120 0.001 0.000 0.290 249 V C 0.063 176.222 176.094 0.108 0.000 1.017 249 V CA -0.863 61.479 62.300 0.070 0.000 0.841 249 V CB 1.559 33.423 31.823 0.068 0.000 1.003 249 V HN 0.680 nan 8.190 nan 0.000 0.426 250 K N 3.104 123.520 120.400 0.027 0.000 2.156 250 K HA 0.649 4.969 4.320 0.001 0.000 0.271 250 K C 0.205 176.818 176.600 0.022 0.000 0.995 250 K CA -0.296 55.995 56.287 0.007 0.000 0.890 250 K CB 1.609 34.090 32.500 -0.032 0.000 1.073 250 K HN 0.855 nan 8.250 nan 0.000 0.454 251 T N -0.792 113.790 114.554 0.047 0.000 2.922 251 T HA 0.188 4.538 4.350 0.001 0.000 0.281 251 T C 1.026 175.733 174.700 0.012 0.000 1.005 251 T CA -0.688 61.437 62.100 0.042 0.000 0.982 251 T CB 1.374 70.304 68.868 0.103 0.000 1.158 251 T HN 0.686 nan 8.240 nan 0.000 0.566 252 E N 0.078 120.286 120.200 0.013 0.000 2.274 252 E HA -0.116 4.235 4.350 0.001 0.000 0.194 252 E C 0.779 177.386 176.600 0.011 0.000 0.996 252 E CA 0.938 57.346 56.400 0.014 0.000 0.840 252 E CB -0.012 29.708 29.700 0.033 0.000 0.772 252 E HN 0.753 nan 8.360 nan 0.000 0.491 253 D N -0.853 119.555 120.400 0.013 0.000 2.336 253 D HA -0.018 4.622 4.640 0.001 0.000 0.228 253 D C 0.110 176.401 176.300 -0.014 0.000 1.120 253 D CA -0.063 53.940 54.000 0.006 0.000 0.839 253 D CB -0.084 40.725 40.800 0.016 0.000 0.932 253 D HN 0.033 nan 8.370 nan 0.000 0.509 254 N N -1.146 117.539 118.700 -0.024 0.000 2.965 254 N HA -0.182 4.558 4.740 0.001 0.000 0.232 254 N C -0.870 174.583 175.510 -0.095 0.000 0.913 254 N CA 0.965 53.986 53.050 -0.049 0.000 0.981 254 N CB -1.572 36.890 38.487 -0.043 0.000 1.077 254 N HN 0.138 nan 8.380 nan 0.000 0.589 255 S N -0.026 115.605 115.700 -0.115 0.000 2.552 255 S HA 0.286 4.756 4.470 0.001 0.000 0.289 255 S C 0.145 174.523 174.600 -0.370 0.000 1.304 255 S CA 0.006 58.033 58.200 -0.288 0.000 1.063 255 S CB 1.671 64.693 63.200 -0.296 0.000 0.848 255 S HN 0.265 nan 8.310 nan 0.000 0.499 256 V N 5.385 125.002 119.914 -0.496 0.000 2.531 256 V HA 0.628 4.748 4.120 0.001 0.000 0.301 256 V C -1.851 173.953 176.094 -0.482 0.000 1.034 256 V CA -0.613 61.475 62.300 -0.353 0.000 0.865 256 V CB 0.963 32.684 31.823 -0.171 0.000 0.995 256 V HN 0.811 nan 8.190 nan 0.000 0.424 257 Y N 3.388 123.668 120.300 -0.034 0.000 2.468 257 Y HA 0.696 5.246 4.550 0.001 0.000 0.342 257 Y C 0.667 176.548 175.900 -0.031 0.000 1.021 257 Y CA -0.511 57.569 58.100 -0.032 0.000 1.079 257 Y CB 2.458 40.897 38.460 -0.035 0.000 1.226 257 Y HN 0.589 nan 8.280 nan 0.000 0.460 258 S N 1.294 117.069 115.700 0.125 0.000 2.549 258 S HA 0.927 5.397 4.470 0.001 0.000 0.297 258 S C -0.736 173.891 174.600 0.045 0.000 1.115 258 S CA -0.517 57.716 58.200 0.055 0.000 1.059 258 S CB 1.469 64.680 63.200 0.018 0.000 1.046 258 S HN 0.810 nan 8.310 nan 0.000 0.506 259 A N 1.746 124.568 122.820 0.004 0.000 2.566 259 A HA 0.580 4.901 4.320 0.001 0.000 0.290 259 A C -0.714 176.809 177.584 -0.101 0.000 1.071 259 A CA -0.690 51.330 52.037 -0.028 0.000 0.658 259 A CB 0.231 19.227 19.000 -0.007 0.000 1.285 259 A HN 0.611 nan 8.150 nan 0.000 0.427 260 D N -0.832 119.451 120.400 -0.194 0.000 2.162 260 D HA 0.217 4.858 4.640 0.001 0.000 0.203 260 D C -0.325 175.531 176.300 -0.741 0.000 0.967 260 D CA 2.065 55.762 54.000 -0.505 0.000 0.840 260 D CB -0.044 40.371 40.800 -0.642 0.000 0.972 260 D HN 0.480 nan 8.370 nan 0.000 0.482 261 Y N -1.192 119.126 120.300 0.030 0.000 2.553 261 Y HA 0.536 5.086 4.550 0.001 0.000 0.347 261 Y C -0.713 175.196 175.900 0.016 0.000 1.019 261 Y CA -1.429 56.703 58.100 0.053 0.000 1.032 261 Y CB 1.940 40.419 38.460 0.031 0.000 1.284 261 Y HN -0.363 nan 8.280 nan 0.000 0.466 262 V N 3.593 123.621 119.914 0.190 0.000 2.540 262 V HA 0.609 4.729 4.120 0.001 0.000 0.302 262 V C -1.212 174.890 176.094 0.013 0.000 1.035 262 V CA -0.779 61.553 62.300 0.052 0.000 0.873 262 V CB 1.668 33.489 31.823 -0.004 0.000 0.992 262 V HN 0.785 nan 8.190 nan 0.000 0.428 263 M N 7.684 127.255 119.600 -0.048 0.000 2.072 263 M HA 0.552 5.032 4.480 0.001 0.000 0.331 263 M C -1.277 174.949 176.300 -0.124 0.000 1.004 263 M CA -0.090 55.157 55.300 -0.088 0.000 0.952 263 M CB 1.241 33.787 32.600 -0.090 0.000 1.511 263 M HN 0.383 nan 8.290 nan 0.000 0.422 264 V N 4.565 124.360 119.914 -0.199 0.000 2.348 264 V HA 0.361 4.481 4.120 0.001 0.000 0.270 264 V C 0.651 176.746 176.094 0.002 0.000 1.037 264 V CA 0.009 62.234 62.300 -0.125 0.000 0.872 264 V CB 0.637 32.342 31.823 -0.196 0.000 1.002 264 V HN 0.986 nan 8.190 nan 0.000 0.464 265 S N 3.434 119.138 115.700 0.007 0.000 2.578 265 S HA 0.374 4.844 4.470 0.001 0.000 0.231 265 S C 0.793 175.448 174.600 0.090 0.000 0.994 265 S CA 0.236 58.457 58.200 0.034 0.000 0.956 265 S CB 0.290 63.481 63.200 -0.013 0.000 0.870 265 S HN 0.932 nan 8.310 nan 0.000 0.494 266 A N 2.453 125.332 122.820 0.097 0.000 2.483 266 A HA 0.563 4.883 4.320 0.001 0.000 0.238 266 A C 0.870 178.581 177.584 0.211 0.000 1.070 266 A CA 0.099 52.191 52.037 0.091 0.000 0.770 266 A CB -0.082 18.941 19.000 0.038 0.000 1.008 266 A HN 0.998 nan 8.150 nan 0.000 0.497 267 S N 1.506 117.305 115.700 0.165 0.000 2.572 267 S HA 0.085 4.555 4.470 0.001 0.000 0.267 267 S C 1.112 175.643 174.600 -0.114 0.000 1.361 267 S CA 0.233 58.535 58.200 0.169 0.000 1.009 267 S CB 0.192 63.507 63.200 0.192 0.000 0.888 267 S HN 1.339 nan 8.310 nan 0.000 0.553 268 L N 2.356 123.334 121.223 -0.407 0.000 2.079 268 L HA 0.093 4.433 4.340 0.001 0.000 0.210 268 L C 2.337 179.090 176.870 -0.195 0.000 1.081 268 L CA 2.494 57.030 54.840 -0.507 0.000 0.752 268 L CB -1.485 40.352 42.059 -0.370 0.000 0.896 268 L HN 0.969 nan 8.230 nan 0.000 0.433 269 G N -1.236 107.540 108.800 -0.041 0.000 2.418 269 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 269 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 269 G C 1.525 176.446 174.900 0.034 0.000 1.158 269 G CA 0.984 46.109 45.100 0.042 0.000 0.771 269 G HN 0.332 nan 8.290 nan 0.000 0.545 270 V N 1.077 121.010 119.914 0.032 0.000 2.287 270 V HA -0.153 3.968 4.120 0.001 0.000 0.248 270 V C 2.929 179.039 176.094 0.028 0.000 1.053 270 V CA 1.539 63.862 62.300 0.037 0.000 1.027 270 V CB -0.483 31.360 31.823 0.033 0.000 0.646 270 V HN 0.347 nan 8.190 nan 0.000 0.447 271 L N -0.639 120.574 121.223 -0.016 0.000 2.079 271 L HA -0.260 4.080 4.340 0.001 0.000 0.210 271 L C 2.635 179.437 176.870 -0.115 0.000 1.081 271 L CA 1.662 56.484 54.840 -0.030 0.000 0.752 271 L CB -0.586 41.390 42.059 -0.138 0.000 0.896 271 L HN 0.399 nan 8.230 nan 0.000 0.433 272 Q N -0.366 119.336 119.800 -0.165 0.000 2.230 272 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 272 Q C 1.472 177.561 176.000 0.149 0.000 0.963 272 Q CA 0.966 56.670 55.803 -0.165 0.000 0.866 272 Q CB 0.091 28.778 28.738 -0.085 0.000 0.931 272 Q HN 0.612 nan 8.270 nan 0.000 0.452 273 S N 0.018 115.779 115.700 0.101 0.000 2.596 273 S HA 0.057 4.527 4.470 0.001 0.000 0.262 273 S C 0.397 175.067 174.600 0.116 0.000 1.218 273 S CA -0.513 57.753 58.200 0.110 0.000 0.998 273 S CB 0.472 63.709 63.200 0.062 0.000 1.060 273 S HN -0.010 nan 8.310 nan 0.000 0.552 274 D N -0.217 120.232 120.400 0.081 0.000 2.424 274 D HA 0.229 4.869 4.640 0.001 0.000 0.220 274 D C 1.164 177.492 176.300 0.046 0.000 1.150 274 D CA -0.183 53.860 54.000 0.072 0.000 0.831 274 D CB 0.088 40.920 40.800 0.054 0.000 0.981 274 D HN 0.329 nan 8.370 nan 0.000 0.500 275 L N 0.350 121.600 121.223 0.045 0.000 1.994 275 L HA 0.032 4.372 4.340 0.001 0.000 0.208 275 L C 0.529 177.396 176.870 -0.005 0.000 1.071 275 L CA 1.580 56.441 54.840 0.034 0.000 0.745 275 L CB 0.014 42.111 42.059 0.062 0.000 0.892 275 L HN -0.088 nan 8.230 nan 0.000 0.431 276 I N 0.590 121.144 120.570 -0.026 0.000 2.328 276 I HA 0.203 4.373 4.170 0.001 0.000 0.287 276 I C -0.026 175.979 176.117 -0.186 0.000 1.012 276 I CA -0.171 61.033 61.300 -0.160 0.000 1.195 276 I CB 1.035 38.882 38.000 -0.254 0.000 1.350 276 I HN 0.194 nan 8.210 nan 0.000 0.464 277 Q N 6.182 125.870 119.800 -0.186 0.000 2.256 277 Q HA 0.399 4.739 4.340 0.001 0.000 0.254 277 Q C -1.577 174.303 176.000 -0.200 0.000 0.916 277 Q CA -0.473 55.281 55.803 -0.081 0.000 0.932 277 Q CB 1.141 29.863 28.738 -0.027 0.000 1.207 277 Q HN 0.449 nan 8.270 nan 0.000 0.426 278 F N 3.105 123.104 119.950 0.082 0.000 2.411 278 F HA 0.394 4.921 4.527 0.001 0.000 0.352 278 F C 0.377 176.260 175.800 0.140 0.000 1.123 278 F CA -0.559 57.533 58.000 0.153 0.000 1.044 278 F CB 1.341 40.455 39.000 0.190 0.000 1.135 278 F HN 0.239 nan 8.300 nan 0.000 0.461 279 K N 6.170 126.716 120.400 0.245 0.000 2.394 279 K HA 0.407 4.728 4.320 0.001 0.000 0.260 279 K C -2.752 173.744 176.600 -0.174 0.000 0.967 279 K CA -2.051 54.268 56.287 0.054 0.000 0.855 279 K CB 1.782 34.284 32.500 0.004 0.000 1.101 279 K HN 0.221 nan 8.250 nan 0.000 0.433 280 P HA 0.073 nan 4.420 nan 0.000 0.274 280 P C -0.882 176.471 177.300 0.089 0.000 1.256 280 P CA -0.384 62.639 63.100 -0.128 0.000 0.795 280 P CB 0.729 32.315 31.700 -0.190 0.000 1.038 281 K N 0.715 121.169 120.400 0.091 0.000 2.489 281 K HA 0.104 4.424 4.320 0.001 0.000 0.278 281 K C 0.377 177.036 176.600 0.099 0.000 1.000 281 K CA -0.034 56.324 56.287 0.119 0.000 1.012 281 K CB -0.187 32.348 32.500 0.057 0.000 0.903 281 K HN 0.402 nan 8.250 nan 0.000 0.485 282 L N 5.037 126.270 121.223 0.016 0.000 2.485 282 L HA 0.053 4.393 4.340 0.001 0.000 0.275 282 L C -1.564 175.155 176.870 -0.252 0.000 1.207 282 L CA -1.689 53.039 54.840 -0.186 0.000 0.855 282 L CB -0.238 41.549 42.059 -0.454 0.000 1.114 282 L HN 0.433 nan 8.230 nan 0.000 0.485 283 P HA -0.026 nan 4.420 nan 0.000 0.266 283 P C 0.594 177.595 177.300 -0.497 0.000 1.193 283 P CA -0.090 62.767 63.100 -0.406 0.000 0.770 283 P CB 0.489 31.852 31.700 -0.562 0.000 0.836 284 T N 1.517 115.936 114.554 -0.225 0.000 2.624 284 T HA -0.186 4.164 4.350 0.001 0.000 0.268 284 T C 1.627 176.252 174.700 -0.125 0.000 1.041 284 T CA 2.006 64.037 62.100 -0.115 0.000 1.159 284 T CB -0.717 68.158 68.868 0.011 0.000 0.863 284 T HN 0.651 nan 8.240 nan 0.000 0.434 285 W N 2.724 124.014 121.300 -0.018 0.000 2.305 285 W HA -0.247 4.414 4.660 0.001 0.000 0.308 285 W C 2.023 178.494 176.519 -0.079 0.000 1.226 285 W CA 1.603 58.932 57.345 -0.027 0.000 1.253 285 W CB -1.013 28.439 29.460 -0.014 0.000 1.146 285 W HN 0.200 nan 8.180 nan 0.000 0.507 286 K N 1.536 121.375 120.400 -0.936 0.000 2.057 286 K HA -0.117 4.203 4.320 0.001 0.000 0.206 286 K C 1.978 178.279 176.600 -0.498 0.000 1.050 286 K CA 2.473 58.203 56.287 -0.928 0.000 0.935 286 K CB -0.832 30.771 32.500 -1.496 0.000 0.715 286 K HN 0.075 nan 8.250 nan 0.000 0.439 287 V N 1.875 121.556 119.914 -0.388 0.000 2.287 287 V HA -0.241 3.879 4.120 0.001 0.000 0.248 287 V C 2.437 178.528 176.094 -0.004 0.000 1.053 287 V CA 2.013 64.218 62.300 -0.158 0.000 1.027 287 V CB -0.565 31.229 31.823 -0.048 0.000 0.646 287 V HN 0.322 nan 8.190 nan 0.000 0.447 288 R N 0.372 120.873 120.500 0.002 0.000 2.115 288 R HA -0.033 4.307 4.340 0.001 0.000 0.230 288 R C 2.347 178.676 176.300 0.048 0.000 1.111 288 R CA 1.456 57.599 56.100 0.071 0.000 0.976 288 R CB -1.003 29.345 30.300 0.079 0.000 0.870 288 R HN 0.550 nan 8.270 nan 0.000 0.445 289 A N 1.313 124.121 122.820 -0.020 0.000 1.898 289 A HA -0.077 4.244 4.320 0.001 0.000 0.216 289 A C 2.298 179.799 177.584 -0.138 0.000 1.181 289 A CA 0.925 52.926 52.037 -0.060 0.000 0.620 289 A CB -0.429 18.509 19.000 -0.104 0.000 0.819 289 A HN 0.153 nan 8.150 nan 0.000 0.442 290 I N -2.042 118.372 120.570 -0.261 0.000 2.208 290 I HA -0.282 3.888 4.170 0.001 0.000 0.245 290 I C 2.014 177.916 176.117 -0.359 0.000 1.097 290 I CA 1.486 62.537 61.300 -0.415 0.000 1.363 290 I CB -0.212 37.418 38.000 -0.618 0.000 1.051 290 I HN 0.445 nan 8.210 nan 0.000 0.413 291 Y N -0.339 119.931 120.300 -0.050 0.000 2.482 291 Y HA 0.038 4.588 4.550 0.001 0.000 0.270 291 Y C 2.328 178.236 175.900 0.014 0.000 1.152 291 Y CA 0.099 58.191 58.100 -0.013 0.000 1.292 291 Y CB 0.162 38.611 38.460 -0.019 0.000 1.070 291 Y HN 0.161 nan 8.280 nan 0.000 0.528 292 Q N -0.890 118.995 119.800 0.141 0.000 2.376 292 Q HA 0.012 4.353 4.340 0.001 0.000 0.206 292 Q C -0.064 175.994 176.000 0.097 0.000 0.921 292 Q CA 0.194 56.065 55.803 0.113 0.000 0.911 292 Q CB 0.321 29.125 28.738 0.109 0.000 1.032 292 Q HN 0.261 nan 8.270 nan 0.000 0.510 293 F N 1.514 121.421 119.950 -0.071 0.000 2.380 293 F HA 0.095 4.622 4.527 0.001 0.000 0.325 293 F C 0.050 175.818 175.800 -0.053 0.000 1.136 293 F CA -0.435 57.507 58.000 -0.097 0.000 1.171 293 F CB 0.881 39.796 39.000 -0.142 0.000 1.230 293 F HN -0.150 nan 8.300 nan 0.000 0.554 294 D N 3.203 123.458 120.400 -0.242 0.000 2.193 294 D HA 0.254 4.894 4.640 0.001 0.000 0.244 294 D C -0.717 175.597 176.300 0.024 0.000 1.064 294 D CA -0.215 53.725 54.000 -0.100 0.000 0.845 294 D CB 1.620 42.319 40.800 -0.169 0.000 1.148 294 D HN 0.283 nan 8.370 nan 0.000 0.464 295 M N 2.924 122.552 119.600 0.047 0.000 2.208 295 M HA 0.490 4.970 4.480 0.001 0.000 0.352 295 M C -0.774 175.531 176.300 0.008 0.000 1.137 295 M CA -0.591 54.746 55.300 0.061 0.000 1.091 295 M CB 0.360 33.010 32.600 0.084 0.000 1.309 295 M HN 0.347 nan 8.290 nan 0.000 0.408 296 A N 3.571 126.349 122.820 -0.069 0.000 2.313 296 A HA 0.728 5.048 4.320 0.001 0.000 0.261 296 A C -0.760 176.666 177.584 -0.264 0.000 1.090 296 A CA -0.608 51.330 52.037 -0.164 0.000 0.807 296 A CB 0.628 19.530 19.000 -0.164 0.000 1.055 296 A HN 0.632 nan 8.150 nan 0.000 0.492 297 V N 0.777 120.560 119.914 -0.218 0.000 2.444 297 V HA 0.344 4.464 4.120 0.001 0.000 0.294 297 V C -1.197 174.842 176.094 -0.091 0.000 1.022 297 V CA -0.227 61.987 62.300 -0.144 0.000 0.850 297 V CB 1.141 32.921 31.823 -0.072 0.000 0.992 297 V HN 0.759 nan 8.190 nan 0.000 0.426 298 Y N 3.106 123.273 120.300 -0.221 0.000 2.376 298 Y HA 0.559 5.109 4.550 0.001 0.000 0.326 298 Y C 0.178 176.136 175.900 0.097 0.000 0.970 298 Y CA -0.219 57.846 58.100 -0.059 0.000 1.248 298 Y CB 1.568 40.003 38.460 -0.042 0.000 1.117 298 Y HN 0.632 nan 8.280 nan 0.000 0.476 299 T N 7.964 122.507 114.554 -0.017 0.000 2.743 299 T HA 0.319 4.670 4.350 0.001 0.000 0.292 299 T C -0.011 174.678 174.700 -0.019 0.000 0.972 299 T CA -0.472 61.677 62.100 0.082 0.000 0.967 299 T CB 0.352 69.260 68.868 0.068 0.000 0.926 299 T HN 0.647 nan 8.240 nan 0.000 0.459 300 M N 4.646 124.325 119.600 0.130 0.000 2.923 300 M HA 0.343 4.824 4.480 0.001 0.000 0.311 300 M C -0.236 175.996 176.300 -0.114 0.000 1.376 300 M CA -0.258 55.056 55.300 0.023 0.000 1.468 300 M CB -0.343 32.401 32.600 0.240 0.000 1.151 300 M HN 0.451 nan 8.290 nan 0.000 0.517 301 I N 2.339 122.802 120.570 -0.179 0.000 2.517 301 I HA 0.081 4.251 4.170 0.001 0.000 0.285 301 I C -0.407 175.511 176.117 -0.331 0.000 1.106 301 I CA 0.341 61.541 61.300 -0.167 0.000 1.402 301 I CB 0.094 38.027 38.000 -0.111 0.000 1.399 301 I HN 0.377 nan 8.210 nan 0.000 0.535 302 F N 6.819 126.627 119.950 -0.236 0.000 2.422 302 F HA 0.637 5.164 4.527 0.001 0.000 0.333 302 F C -0.038 175.520 175.800 -0.403 0.000 1.095 302 F CA -0.554 57.205 58.000 -0.401 0.000 1.038 302 F CB 1.367 39.837 39.000 -0.883 0.000 1.156 302 F HN 0.173 nan 8.300 nan 0.000 0.483 303 L N 3.002 124.279 121.223 0.089 0.000 2.431 303 L HA 0.507 4.848 4.340 0.001 0.000 0.266 303 L C -0.982 176.039 176.870 0.251 0.000 0.978 303 L CA -0.975 53.941 54.840 0.126 0.000 0.822 303 L CB 2.421 44.492 42.059 0.020 0.000 1.310 303 L HN 0.546 nan 8.230 nan 0.000 0.409 304 K N 1.520 122.000 120.400 0.134 0.000 2.259 304 K HA 0.795 5.115 4.320 0.001 0.000 0.249 304 K C -1.643 174.792 176.600 -0.275 0.000 0.942 304 K CA -0.446 55.863 56.287 0.037 0.000 0.816 304 K CB 1.883 34.382 32.500 -0.001 0.000 1.155 304 K HN 0.293 nan 8.250 nan 0.000 0.428 305 F N 1.955 122.078 119.950 0.288 0.000 2.563 305 F HA 0.357 4.884 4.527 0.001 0.000 0.316 305 F C -1.735 174.177 175.800 0.186 0.000 1.076 305 F CA -2.369 55.805 58.000 0.291 0.000 0.921 305 F CB 2.298 41.578 39.000 0.466 0.000 1.209 305 F HN 0.470 nan 8.300 nan 0.000 0.462 306 P HA -0.129 nan 4.420 nan 0.000 0.216 306 P C -0.549 176.835 177.300 0.141 0.000 1.150 306 P CA 1.652 64.863 63.100 0.185 0.000 0.843 306 P CB 0.167 31.962 31.700 0.159 0.000 0.787 307 R N -1.986 118.607 120.500 0.155 0.000 2.795 307 R HA 0.438 4.779 4.340 0.001 0.000 0.268 307 R C -0.847 175.321 176.300 -0.220 0.000 1.041 307 R CA -1.152 54.941 56.100 -0.012 0.000 0.927 307 R CB 0.763 31.040 30.300 -0.039 0.000 1.235 307 R HN -0.302 nan 8.270 nan 0.000 0.463 308 K N 1.690 121.771 120.400 -0.531 0.000 2.266 308 K HA 0.137 4.458 4.320 0.001 0.000 0.274 308 K C -0.403 175.473 176.600 -1.207 0.000 1.090 308 K CA -0.477 54.991 56.287 -1.365 0.000 0.925 308 K CB 0.397 32.138 32.500 -1.266 0.000 1.225 308 K HN 0.718 nan 8.250 nan 0.000 0.458 309 F N 0.857 120.145 119.950 -1.104 0.000 2.727 309 F HA 0.339 4.866 4.527 0.001 0.000 0.302 309 F C -0.223 175.096 175.800 -0.802 0.000 1.097 309 F CA -1.508 56.067 58.000 -0.709 0.000 1.330 309 F CB -0.354 38.345 39.000 -0.503 0.000 1.084 309 F HN 0.416 nan 8.300 nan 0.000 0.578 310 W N 1.369 122.091 121.300 -0.963 0.000 2.578 310 W HA 0.764 5.425 4.660 0.001 0.000 0.346 310 W C -2.755 173.467 176.519 -0.495 0.000 1.075 310 W CA -3.320 53.460 57.345 -0.942 0.000 1.233 310 W CB -0.391 28.441 29.460 -1.046 0.000 1.358 310 W HN -0.303 nan 8.180 nan 0.000 0.574 311 P HA 0.127 nan 4.420 nan 0.000 0.268 311 P C -0.826 176.441 177.300 -0.056 0.000 1.204 311 P CA 0.269 63.317 63.100 -0.086 0.000 0.768 311 P CB 1.291 32.993 31.700 0.003 0.000 0.842 312 E N 0.479 120.622 120.200 -0.095 0.000 2.336 312 E HA 0.689 5.039 4.350 0.001 0.000 0.267 312 E C -0.008 176.538 176.600 -0.091 0.000 0.906 312 E CA -0.841 55.515 56.400 -0.073 0.000 0.781 312 E CB 2.059 31.704 29.700 -0.090 0.000 1.261 312 E HN 0.736 nan 8.360 nan 0.000 0.436 313 G N 1.373 110.113 108.800 -0.100 0.000 2.331 313 G HA2 -0.137 3.823 3.960 0.001 0.000 0.479 313 G HA3 -0.137 3.823 3.960 0.001 0.000 0.479 313 G C -1.024 173.782 174.900 -0.157 0.000 1.262 313 G CA -0.969 44.061 45.100 -0.116 0.000 1.029 313 G HN 0.447 nan 8.290 nan 0.000 0.487 314 K N 0.708 120.994 120.400 -0.190 0.000 2.530 314 K HA 0.337 4.658 4.320 0.001 0.000 0.280 314 K C 1.383 177.718 176.600 -0.443 0.000 1.004 314 K CA 1.348 57.445 56.287 -0.316 0.000 1.071 314 K CB -0.353 31.957 32.500 -0.317 0.000 0.876 314 K HN 2.381 nan 8.250 nan 0.000 0.487 315 G N 4.191 112.639 108.800 -0.586 0.000 2.421 315 G HA2 -0.269 3.692 3.960 0.001 0.000 0.300 315 G HA3 -0.269 3.692 3.960 0.001 0.000 0.300 315 G C 0.423 175.266 174.900 -0.094 0.000 0.974 315 G CA 0.328 45.179 45.100 -0.416 0.000 1.062 315 G HN 0.715 nan 8.290 nan 0.000 0.514 316 R N -0.827 119.619 120.500 -0.090 0.000 2.476 316 R HA 0.174 4.514 4.340 0.001 0.000 0.276 316 R C 1.778 178.073 176.300 -0.008 0.000 0.941 316 R CA 0.449 56.536 56.100 -0.022 0.000 1.088 316 R CB 0.156 30.421 30.300 -0.058 0.000 1.216 316 R HN 0.693 nan 8.270 nan 0.000 0.533 317 E N 0.104 120.225 120.200 -0.132 0.000 2.051 317 E HA -0.060 4.291 4.350 0.001 0.000 0.192 317 E C -0.568 175.771 176.600 -0.434 0.000 0.991 317 E CA 0.993 57.147 56.400 -0.410 0.000 0.799 317 E CB 0.197 29.468 29.700 -0.716 0.000 0.748 317 E HN 0.022 nan 8.360 nan 0.000 0.449 318 F N 0.661 120.690 119.950 0.130 0.000 2.444 318 F HA 0.352 4.879 4.527 0.001 0.000 0.342 318 F C -0.503 175.496 175.800 0.331 0.000 1.121 318 F CA -1.222 56.876 58.000 0.164 0.000 0.997 318 F CB 1.213 40.292 39.000 0.132 0.000 1.130 318 F HN -0.080 nan 8.300 nan 0.000 0.454 319 F N 1.608 121.730 119.950 0.287 0.000 2.588 319 F HA 0.830 5.357 4.527 0.001 0.000 0.310 319 F C -1.763 174.229 175.800 0.321 0.000 1.082 319 F CA -1.405 56.769 58.000 0.289 0.000 0.929 319 F CB 1.160 40.339 39.000 0.298 0.000 1.254 319 F HN 0.142 nan 8.300 nan 0.000 0.455 320 L N 2.507 123.976 121.223 0.411 0.000 2.344 320 L HA 0.439 4.779 4.340 0.001 0.000 0.272 320 L C -1.411 175.750 176.870 0.485 0.000 1.035 320 L CA -1.211 53.829 54.840 0.334 0.000 0.807 320 L CB 1.835 44.008 42.059 0.191 0.000 1.237 320 L HN 0.737 nan 8.230 nan 0.000 0.442 321 Y N 1.442 121.919 120.300 0.295 0.000 2.447 321 Y HA 0.512 5.062 4.550 0.001 0.000 0.325 321 Y C 0.111 176.158 175.900 0.244 0.000 0.976 321 Y CA -1.252 57.018 58.100 0.283 0.000 1.280 321 Y CB 1.325 39.970 38.460 0.308 0.000 1.104 321 Y HN 0.573 nan 8.280 nan 0.000 0.486 322 A N 4.689 127.447 122.820 -0.103 0.000 3.048 322 A HA 0.257 4.577 4.320 0.001 0.000 0.264 322 A C 0.730 178.131 177.584 -0.304 0.000 1.796 322 A CA 0.281 52.258 52.037 -0.100 0.000 1.445 322 A CB -1.034 18.024 19.000 0.097 0.000 1.074 322 A HN 0.662 nan 8.150 nan 0.000 0.621 323 S N 0.709 116.146 115.700 -0.437 0.000 2.573 323 S HA 0.143 4.613 4.470 0.001 0.000 0.277 323 S C 1.568 176.120 174.600 -0.080 0.000 1.346 323 S CA 0.175 58.219 58.200 -0.261 0.000 1.034 323 S CB 0.454 63.698 63.200 0.074 0.000 0.879 323 S HN 1.098 nan 8.310 nan 0.000 0.528 324 S N 3.308 118.980 115.700 -0.047 0.000 2.562 324 S HA 0.134 4.605 4.470 0.001 0.000 0.221 324 S C 0.836 175.428 174.600 -0.013 0.000 0.975 324 S CA -0.112 58.078 58.200 -0.018 0.000 0.918 324 S CB -0.117 63.077 63.200 -0.011 0.000 0.772 324 S HN 0.686 nan 8.310 nan 0.000 0.531 325 R N 2.415 122.905 120.500 -0.017 0.000 2.346 325 R HA 0.265 4.606 4.340 0.001 0.000 0.309 325 R C -0.301 176.023 176.300 0.040 0.000 1.119 325 R CA -0.534 55.559 56.100 -0.012 0.000 1.112 325 R CB 0.352 30.593 30.300 -0.098 0.000 1.132 325 R HN 0.309 nan 8.270 nan 0.000 0.538 326 R N 1.473 121.993 120.500 0.032 0.000 2.478 326 R HA -0.148 4.192 4.340 0.001 0.000 0.281 326 R C 0.587 176.889 176.300 0.004 0.000 0.939 326 R CA 1.971 58.092 56.100 0.035 0.000 1.120 326 R CB 0.087 30.430 30.300 0.072 0.000 0.885 326 R HN 0.945 nan 8.270 nan 0.000 0.415 327 G N 3.103 111.799 108.800 -0.174 0.000 2.148 327 G HA2 -0.342 3.619 3.960 0.001 0.000 0.254 327 G HA3 -0.342 3.619 3.960 0.001 0.000 0.254 327 G C -0.344 174.371 174.900 -0.308 0.000 0.981 327 G CA 0.464 45.277 45.100 -0.477 0.000 0.670 327 G HN 0.731 nan 8.290 nan 0.000 0.528 328 Y N 0.923 121.085 120.300 -0.229 0.000 2.452 328 Y HA 0.450 5.001 4.550 0.001 0.000 0.348 328 Y C 1.168 177.070 175.900 0.003 0.000 0.985 328 Y CA -0.719 57.289 58.100 -0.153 0.000 1.214 328 Y CB -0.219 38.258 38.460 0.029 0.000 1.136 328 Y HN 0.344 nan 8.280 nan 0.000 0.523 329 Y N 3.040 123.120 120.300 -0.367 0.000 2.968 329 Y HA -0.342 4.208 4.550 0.001 0.000 0.215 329 Y C 1.600 177.482 175.900 -0.030 0.000 1.150 329 Y CA 0.591 58.522 58.100 -0.282 0.000 1.044 329 Y CB -1.169 37.134 38.460 -0.261 0.000 1.216 329 Y HN 0.854 nan 8.280 nan 0.000 0.537 330 G N -0.751 108.012 108.800 -0.061 0.000 2.492 330 G HA2 0.180 4.141 3.960 0.001 0.000 0.214 330 G HA3 0.180 4.141 3.960 0.001 0.000 0.214 330 G C 0.241 175.177 174.900 0.059 0.000 1.147 330 G CA 0.598 45.733 45.100 0.058 0.000 0.809 330 G HN 0.196 nan 8.290 nan 0.000 0.533 331 V N 0.722 120.519 119.914 -0.196 0.000 2.384 331 V HA 0.524 4.644 4.120 0.001 0.000 0.287 331 V C -1.186 174.651 176.094 -0.428 0.000 1.020 331 V CA -0.904 61.261 62.300 -0.225 0.000 0.850 331 V CB 1.048 32.645 31.823 -0.375 0.000 0.987 331 V HN 0.289 nan 8.190 nan 0.000 0.436 332 W N 2.826 123.859 121.300 -0.446 0.000 2.736 332 W HA 0.714 5.374 4.660 0.001 0.000 0.335 332 W C -0.078 176.049 176.519 -0.653 0.000 1.059 332 W CA -0.475 56.403 57.345 -0.778 0.000 1.226 332 W CB 1.593 29.988 29.460 -1.774 0.000 1.416 332 W HN 0.418 nan 8.180 nan 0.000 0.505 333 Q N 2.535 122.159 119.800 -0.294 0.000 2.274 333 Q HA 0.299 4.639 4.340 0.001 0.000 0.268 333 Q C -1.009 174.548 176.000 -0.738 0.000 1.015 333 Q CA -0.696 54.856 55.803 -0.417 0.000 0.775 333 Q CB 1.909 30.484 28.738 -0.272 0.000 1.256 333 Q HN 0.593 nan 8.270 nan 0.000 0.442 334 E N 2.385 122.223 120.200 -0.603 0.000 2.214 334 E HA 0.341 4.691 4.350 0.001 0.000 0.274 334 E C -1.101 175.089 176.600 -0.683 0.000 0.977 334 E CA -0.511 55.512 56.400 -0.628 0.000 0.827 334 E CB 0.758 30.274 29.700 -0.307 0.000 1.130 334 E HN 0.496 nan 8.360 nan 0.000 0.394 335 F N 1.355 121.304 119.950 -0.001 0.000 2.963 335 F HA 0.184 4.712 4.527 0.001 0.000 0.321 335 F C 1.381 177.152 175.800 -0.050 0.000 1.234 335 F CA -0.478 57.483 58.000 -0.065 0.000 1.296 335 F CB 0.178 39.263 39.000 0.141 0.000 0.981 335 F HN 0.720 nan 8.300 nan 0.000 0.507 336 E N 0.785 121.015 120.200 0.049 0.000 2.070 336 E HA -0.254 4.096 4.350 0.001 0.000 0.197 336 E C 1.550 178.097 176.600 -0.087 0.000 1.004 336 E CA 1.554 57.962 56.400 0.013 0.000 0.805 336 E CB -0.130 29.554 29.700 -0.028 0.000 0.744 336 E HN 0.449 nan 8.360 nan 0.000 0.451 337 K N 0.299 120.555 120.400 -0.239 0.000 1.991 337 K HA -0.139 4.182 4.320 0.001 0.000 0.207 337 K C 2.433 178.733 176.600 -0.499 0.000 1.045 337 K CA 1.865 57.875 56.287 -0.462 0.000 0.937 337 K CB -0.117 31.913 32.500 -0.783 0.000 0.720 337 K HN 0.102 nan 8.250 nan 0.000 0.438 338 Q N -0.351 119.149 119.800 -0.500 0.000 2.050 338 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 338 Q C 0.162 175.856 176.000 -0.509 0.000 0.980 338 Q CA 1.503 57.009 55.803 -0.495 0.000 0.840 338 Q CB 0.040 28.371 28.738 -0.678 0.000 0.898 338 Q HN 0.383 nan 8.270 nan 0.000 0.424 339 Y N -0.540 119.830 120.300 0.117 0.000 2.562 339 Y HA 0.389 4.939 4.550 0.001 0.000 0.363 339 Y C -2.278 173.691 175.900 0.115 0.000 0.991 339 Y CA -3.008 55.159 58.100 0.110 0.000 1.121 339 Y CB 0.532 39.047 38.460 0.091 0.000 1.159 339 Y HN -0.026 nan 8.280 nan 0.000 0.651 340 P HA -0.054 nan 4.420 nan 0.000 0.265 340 P C -0.133 177.243 177.300 0.126 0.000 1.187 340 P CA 0.531 63.695 63.100 0.106 0.000 0.766 340 P CB 0.538 32.272 31.700 0.056 0.000 0.820 341 D N 0.670 121.132 120.400 0.102 0.000 2.735 341 D HA -0.198 4.442 4.640 0.001 0.000 0.235 341 D C 0.781 177.159 176.300 0.129 0.000 1.175 341 D CA 1.420 55.473 54.000 0.088 0.000 0.683 341 D CB -1.071 39.760 40.800 0.051 0.000 1.008 341 D HN 0.454 nan 8.370 nan 0.000 0.416 342 A N 0.659 123.601 122.820 0.203 0.000 1.999 342 A HA 0.184 4.505 4.320 0.001 0.000 0.200 342 A C 1.115 178.859 177.584 0.266 0.000 1.363 342 A CA 0.702 52.871 52.037 0.220 0.000 0.844 342 A CB 0.435 19.611 19.000 0.293 0.000 0.954 342 A HN 0.225 nan 8.150 nan 0.000 0.481 343 N N -1.203 117.728 118.700 0.386 0.000 2.815 343 N HA -0.118 4.623 4.740 0.001 0.000 0.249 343 N C -0.736 175.179 175.510 0.675 0.000 1.114 343 N CA 1.014 54.408 53.050 0.573 0.000 0.717 343 N CB -1.852 36.872 38.487 0.395 0.000 1.074 343 N HN 0.284 nan 8.380 nan 0.000 0.555 344 V N 0.907 121.174 119.914 0.588 0.000 2.398 344 V HA 0.513 4.634 4.120 0.001 0.000 0.286 344 V C 0.783 177.140 176.094 0.438 0.000 1.026 344 V CA -0.664 61.983 62.300 0.577 0.000 0.868 344 V CB 2.027 34.223 31.823 0.622 0.000 0.982 344 V HN 0.122 nan 8.190 nan 0.000 0.443 345 L N 4.593 125.981 121.223 0.274 0.000 2.334 345 L HA 0.651 4.991 4.340 0.001 0.000 0.270 345 L C -0.760 176.228 176.870 0.198 0.000 1.018 345 L CA -0.842 54.019 54.840 0.036 0.000 0.811 345 L CB 1.910 43.960 42.059 -0.016 0.000 1.271 345 L HN 0.486 nan 8.230 nan 0.000 0.443 346 L N 2.554 123.768 121.223 -0.016 0.000 2.372 346 L HA 0.542 4.882 4.340 0.001 0.000 0.273 346 L C -1.027 175.609 176.870 -0.391 0.000 0.989 346 L CA -0.246 54.478 54.840 -0.192 0.000 0.841 346 L CB 1.713 43.753 42.059 -0.032 0.000 1.225 346 L HN 0.295 nan 8.230 nan 0.000 0.414 347 V N 4.852 124.387 119.914 -0.631 0.000 2.472 347 V HA 0.656 4.776 4.120 0.001 0.000 0.290 347 V C -0.162 175.630 176.094 -0.503 0.000 1.037 347 V CA 0.016 61.743 62.300 -0.956 0.000 0.908 347 V CB 2.009 32.843 31.823 -1.648 0.000 0.985 347 V HN 0.917 nan 8.190 nan 0.000 0.454 348 T N 6.567 120.886 114.554 -0.392 0.000 2.794 348 T HA 0.637 4.988 4.350 0.001 0.000 0.280 348 T C -0.403 174.165 174.700 -0.220 0.000 0.987 348 T CA -0.290 61.663 62.100 -0.246 0.000 0.993 348 T CB 1.360 70.179 68.868 -0.082 0.000 0.939 348 T HN 0.955 nan 8.240 nan 0.000 0.449 349 V N 0.769 120.556 119.914 -0.211 0.000 3.074 349 V HA 1.007 5.127 4.120 0.001 0.000 0.314 349 V C -0.163 175.874 176.094 -0.095 0.000 1.117 349 V CA -0.879 61.336 62.300 -0.141 0.000 1.014 349 V CB 1.861 33.535 31.823 -0.248 0.000 1.057 349 V HN 1.010 nan 8.190 nan 0.000 0.438 350 T N -1.577 112.994 114.554 0.028 0.000 2.742 350 T HA 0.657 5.008 4.350 0.001 0.000 0.282 350 T C 0.142 174.829 174.700 -0.022 0.000 1.025 350 T CA 0.489 62.591 62.100 0.003 0.000 1.020 350 T CB 1.473 70.368 68.868 0.046 0.000 1.317 350 T HN 1.591 nan 8.240 nan 0.000 0.538 351 D N 0.410 120.771 120.400 -0.064 0.000 3.584 351 D HA -0.334 4.307 4.640 0.001 0.000 0.153 351 D C 1.255 177.467 176.300 -0.146 0.000 0.949 351 D CA 2.251 56.190 54.000 -0.101 0.000 1.011 351 D CB -0.980 39.798 40.800 -0.036 0.000 0.476 351 D HN 0.946 nan 8.370 nan 0.000 0.460 352 E N -0.395 119.746 120.200 -0.098 0.000 2.097 352 E HA -0.282 4.068 4.350 0.001 0.000 0.196 352 E C 1.868 178.402 176.600 -0.111 0.000 1.000 352 E CA 1.757 58.093 56.400 -0.107 0.000 0.804 352 E CB -0.080 29.593 29.700 -0.045 0.000 0.740 352 E HN 0.374 nan 8.360 nan 0.000 0.454 353 E N -0.029 120.120 120.200 -0.084 0.000 2.106 353 E HA -0.098 4.252 4.350 0.001 0.000 0.192 353 E C 2.246 178.773 176.600 -0.122 0.000 0.984 353 E CA 0.706 57.041 56.400 -0.107 0.000 0.806 353 E CB -0.163 29.445 29.700 -0.155 0.000 0.750 353 E HN 0.145 nan 8.360 nan 0.000 0.458 354 S N 0.672 116.298 115.700 -0.124 0.000 2.359 354 S HA -0.168 4.303 4.470 0.001 0.000 0.224 354 S C 1.934 176.467 174.600 -0.113 0.000 1.035 354 S CA 1.192 59.334 58.200 -0.097 0.000 1.018 354 S CB -0.104 63.039 63.200 -0.095 0.000 0.876 354 S HN 0.245 nan 8.310 nan 0.000 0.448 355 R N 0.565 120.887 120.500 -0.297 0.000 2.081 355 R HA -0.049 4.291 4.340 0.001 0.000 0.235 355 R C 2.637 178.885 176.300 -0.087 0.000 1.131 355 R CA 1.340 57.155 56.100 -0.475 0.000 0.960 355 R CB -0.279 29.531 30.300 -0.818 0.000 0.856 355 R HN 0.301 nan 8.270 nan 0.000 0.436 356 R N 1.005 121.470 120.500 -0.059 0.000 2.088 356 R HA -0.148 4.192 4.340 0.001 0.000 0.232 356 R C 2.264 178.605 176.300 0.068 0.000 1.136 356 R CA 1.785 57.900 56.100 0.026 0.000 0.926 356 R CB -0.371 29.938 30.300 0.014 0.000 0.837 356 R HN 0.144 nan 8.270 nan 0.000 0.429 357 I N 0.944 121.538 120.570 0.041 0.000 2.163 357 I HA -0.291 3.880 4.170 0.001 0.000 0.243 357 I C 2.300 178.482 176.117 0.109 0.000 1.085 357 I CA 1.584 62.926 61.300 0.070 0.000 1.347 357 I CB -0.334 37.686 38.000 0.033 0.000 1.044 357 I HN 0.356 nan 8.210 nan 0.000 0.408 358 E N 0.219 120.505 120.200 0.143 0.000 2.118 358 E HA -0.294 4.057 4.350 0.001 0.000 0.195 358 E C 2.154 178.865 176.600 0.185 0.000 0.992 358 E CA 1.194 57.712 56.400 0.197 0.000 0.804 358 E CB -0.117 29.786 29.700 0.338 0.000 0.741 358 E HN 0.582 nan 8.360 nan 0.000 0.458 359 Q N 0.148 120.070 119.800 0.203 0.000 2.378 359 Q HA -0.068 4.273 4.340 0.001 0.000 0.205 359 Q C 0.873 176.942 176.000 0.115 0.000 0.954 359 Q CA 0.398 56.303 55.803 0.170 0.000 0.901 359 Q CB 0.267 29.126 28.738 0.200 0.000 0.981 359 Q HN 0.277 nan 8.270 nan 0.000 0.483 360 Q N 0.030 119.895 119.800 0.108 0.000 2.215 360 Q HA 0.362 4.702 4.340 0.001 0.000 0.256 360 Q C -0.510 175.540 176.000 0.082 0.000 0.972 360 Q CA -0.686 55.171 55.803 0.091 0.000 0.889 360 Q CB 1.332 30.127 28.738 0.096 0.000 1.281 360 Q HN -0.004 nan 8.270 nan 0.000 0.456 361 S N 1.289 117.032 115.700 0.072 0.000 2.560 361 S HA -0.006 4.464 4.470 0.001 0.000 0.284 361 S C 0.101 174.742 174.600 0.068 0.000 1.327 361 S CA -0.083 58.155 58.200 0.063 0.000 1.055 361 S CB 0.672 63.905 63.200 0.055 0.000 0.868 361 S HN 0.714 nan 8.310 nan 0.000 0.506 362 D N 1.528 121.965 120.400 0.063 0.000 2.158 362 D HA -0.107 4.534 4.640 0.001 0.000 0.197 362 D C 1.834 178.171 176.300 0.062 0.000 0.995 362 D CA 1.359 55.398 54.000 0.064 0.000 0.846 362 D CB -0.103 40.734 40.800 0.062 0.000 0.941 362 D HN 0.646 nan 8.370 nan 0.000 0.456 363 E N 0.351 120.585 120.200 0.057 0.000 2.051 363 E HA -0.157 4.193 4.350 0.001 0.000 0.192 363 E C 2.062 178.698 176.600 0.060 0.000 0.991 363 E CA 0.641 57.074 56.400 0.054 0.000 0.799 363 E CB -0.278 29.451 29.700 0.048 0.000 0.748 363 E HN 0.327 nan 8.360 nan 0.000 0.449 364 Q N 0.190 120.031 119.800 0.068 0.000 2.096 364 Q HA -0.110 4.230 4.340 0.001 0.000 0.204 364 Q C 2.145 178.202 176.000 0.094 0.000 0.982 364 Q CA 1.630 57.481 55.803 0.080 0.000 0.850 364 Q CB -0.369 28.419 28.738 0.085 0.000 0.901 364 Q HN 0.285 nan 8.270 nan 0.000 0.422 365 T N 0.770 115.381 114.554 0.096 0.000 2.674 365 T HA -0.151 4.199 4.350 0.001 0.000 0.265 365 T C 1.834 176.557 174.700 0.038 0.000 1.039 365 T CA 1.631 63.795 62.100 0.107 0.000 1.150 365 T CB -0.180 68.756 68.868 0.114 0.000 0.864 365 T HN 0.288 nan 8.240 nan 0.000 0.427 366 K N 1.046 121.468 120.400 0.036 0.000 2.089 366 K HA -0.181 4.139 4.320 0.001 0.000 0.210 366 K C 2.426 179.041 176.600 0.025 0.000 1.048 366 K CA 1.434 57.736 56.287 0.024 0.000 0.926 366 K CB -0.408 32.117 32.500 0.042 0.000 0.714 366 K HN 0.291 nan 8.250 nan 0.000 0.448 367 A N 1.320 124.165 122.820 0.043 0.000 1.873 367 A HA -0.265 4.056 4.320 0.001 0.000 0.218 367 A C 1.906 179.518 177.584 0.047 0.000 1.193 367 A CA 2.090 54.158 52.037 0.052 0.000 0.629 367 A CB -0.696 18.343 19.000 0.065 0.000 0.826 367 A HN 0.528 nan 8.150 nan 0.000 0.447 368 E N -0.462 119.771 120.200 0.056 0.000 2.085 368 E HA -0.181 4.170 4.350 0.001 0.000 0.194 368 E C 1.938 178.480 176.600 -0.098 0.000 0.994 368 E CA 1.387 57.840 56.400 0.089 0.000 0.801 368 E CB -0.349 29.494 29.700 0.238 0.000 0.743 368 E HN 0.729 nan 8.360 nan 0.000 0.453 369 I N 0.481 120.868 120.570 -0.304 0.000 2.315 369 I HA -0.242 3.928 4.170 0.001 0.000 0.248 369 I C 2.393 178.482 176.117 -0.047 0.000 1.117 369 I CA 0.536 61.620 61.300 -0.360 0.000 1.404 369 I CB -0.177 37.641 38.000 -0.303 0.000 1.071 369 I HN 0.156 nan 8.210 nan 0.000 0.419 370 M N 0.249 119.860 119.600 0.018 0.000 2.065 370 M HA -0.277 4.203 4.480 0.001 0.000 0.259 370 M C 2.353 178.658 176.300 0.008 0.000 1.071 370 M CA 1.824 57.158 55.300 0.056 0.000 1.109 370 M CB -1.329 31.312 32.600 0.069 0.000 1.313 370 M HN 0.268 nan 8.290 nan 0.000 0.408 371 Q N -0.045 119.768 119.800 0.021 0.000 2.047 371 Q HA -0.195 4.145 4.340 0.001 0.000 0.211 371 Q C 1.987 177.991 176.000 0.006 0.000 1.005 371 Q CA 2.725 58.548 55.803 0.033 0.000 0.866 371 Q CB -0.175 28.613 28.738 0.082 0.000 0.938 371 Q HN 0.316 nan 8.270 nan 0.000 0.414 372 V N 0.634 120.542 119.914 -0.011 0.000 2.332 372 V HA -0.289 3.831 4.120 0.001 0.000 0.248 372 V C 2.295 178.232 176.094 -0.262 0.000 1.055 372 V CA 1.837 64.045 62.300 -0.153 0.000 1.038 372 V CB -0.469 31.244 31.823 -0.185 0.000 0.651 372 V HN 0.425 nan 8.190 nan 0.000 0.450 373 L N -0.769 120.353 121.223 -0.169 0.000 2.201 373 L HA -0.103 4.237 4.340 0.001 0.000 0.212 373 L C 2.762 179.576 176.870 -0.094 0.000 1.105 373 L CA 1.230 55.984 54.840 -0.143 0.000 0.775 373 L CB -0.452 41.571 42.059 -0.061 0.000 0.913 373 L HN 0.280 nan 8.230 nan 0.000 0.440 374 R N 0.087 120.526 120.500 -0.102 0.000 2.090 374 R HA -0.120 4.220 4.340 0.001 0.000 0.228 374 R C 2.161 178.435 176.300 -0.043 0.000 1.110 374 R CA 0.949 57.001 56.100 -0.081 0.000 0.973 374 R CB -0.236 30.028 30.300 -0.060 0.000 0.869 374 R HN 0.327 nan 8.270 nan 0.000 0.440 375 K N 0.439 120.814 120.400 -0.042 0.000 2.097 375 K HA -0.014 4.306 4.320 0.001 0.000 0.205 375 K C 2.131 178.711 176.600 -0.032 0.000 1.050 375 K CA 1.268 57.553 56.287 -0.003 0.000 0.938 375 K CB 0.013 32.554 32.500 0.069 0.000 0.718 375 K HN 0.107 nan 8.250 nan 0.000 0.442 376 M N -0.610 118.892 119.600 -0.162 0.000 2.254 376 M HA -0.035 4.445 4.480 0.001 0.000 0.265 376 M C -0.010 175.931 176.300 -0.599 0.000 1.066 376 M CA 1.261 56.335 55.300 -0.377 0.000 1.123 376 M CB 0.346 32.466 32.600 -0.801 0.000 1.388 376 M HN -0.043 nan 8.290 nan 0.000 0.425 377 F N 0.487 120.421 119.950 -0.028 0.000 2.523 377 F HA 0.379 4.906 4.527 0.001 0.000 0.322 377 F C -2.322 173.439 175.800 -0.065 0.000 1.361 377 F CA -2.669 55.320 58.000 -0.019 0.000 1.151 377 F CB -0.120 38.857 39.000 -0.039 0.000 1.391 377 F HN -0.115 nan 8.300 nan 0.000 0.566 378 P HA 0.263 nan 4.420 nan 0.000 0.276 378 P C 0.871 178.192 177.300 0.035 0.000 1.252 378 P CA 0.030 63.145 63.100 0.025 0.000 0.802 378 P CB 1.225 32.927 31.700 0.004 0.000 1.035 379 G N -0.290 108.517 108.800 0.012 0.000 2.233 379 G HA2 -0.241 3.720 3.960 0.001 0.000 0.270 379 G HA3 -0.241 3.720 3.960 0.001 0.000 0.270 379 G C 0.039 174.949 174.900 0.017 0.000 1.011 379 G CA 0.365 45.470 45.100 0.009 0.000 0.762 379 G HN 0.616 nan 8.290 nan 0.000 0.511 380 K N -0.583 119.826 120.400 0.016 0.000 2.443 380 K HA 0.423 4.744 4.320 0.001 0.000 0.251 380 K C -1.501 175.064 176.600 -0.058 0.000 0.972 380 K CA -0.948 55.335 56.287 -0.007 0.000 0.833 380 K CB 1.860 34.379 32.500 0.032 0.000 1.317 380 K HN 0.060 nan 8.250 nan 0.000 0.441 381 D N 1.644 121.998 120.400 -0.078 0.000 2.454 381 D HA 0.166 4.806 4.640 0.001 0.000 0.225 381 D C -0.793 175.408 176.300 -0.165 0.000 1.081 381 D CA -0.510 53.434 54.000 -0.095 0.000 0.864 381 D CB 0.731 41.499 40.800 -0.053 0.000 1.040 381 D HN 0.232 nan 8.370 nan 0.000 0.517 382 V N 3.289 123.033 119.914 -0.284 0.000 2.368 382 V HA 0.591 4.712 4.120 0.001 0.000 0.266 382 V C -2.195 173.761 176.094 -0.230 0.000 1.045 382 V CA -1.725 60.239 62.300 -0.561 0.000 0.899 382 V CB 0.567 31.797 31.823 -0.989 0.000 1.006 382 V HN 0.379 nan 8.190 nan 0.000 0.470 383 P HA 0.239 nan 4.420 nan 0.000 0.275 383 P C -0.342 177.118 177.300 0.267 0.000 1.227 383 P CA -0.134 63.047 63.100 0.136 0.000 0.781 383 P CB 0.762 32.594 31.700 0.221 0.000 0.906 384 D N 1.033 121.544 120.400 0.185 0.000 2.506 384 D HA 0.084 4.725 4.640 0.001 0.000 0.234 384 D C 0.586 177.031 176.300 0.241 0.000 1.143 384 D CA 0.650 54.768 54.000 0.196 0.000 0.871 384 D CB 0.393 41.257 40.800 0.107 0.000 1.190 384 D HN 0.376 nan 8.370 nan 0.000 0.459 385 A N 2.123 125.037 122.820 0.158 0.000 2.492 385 A HA 0.175 4.495 4.320 0.001 0.000 0.254 385 A C 1.512 179.055 177.584 -0.068 0.000 1.091 385 A CA 0.077 51.998 52.037 -0.193 0.000 0.768 385 A CB 0.032 18.808 19.000 -0.374 0.000 1.028 385 A HN 0.623 nan 8.150 nan 0.000 0.498 386 T N -0.233 114.281 114.554 -0.067 0.000 2.904 386 T HA 0.042 4.393 4.350 0.001 0.000 0.267 386 T C 0.328 175.009 174.700 -0.030 0.000 1.059 386 T CA 1.400 63.488 62.100 -0.021 0.000 1.137 386 T CB -0.106 68.758 68.868 -0.007 0.000 0.879 386 T HN 0.603 nan 8.240 nan 0.000 0.467 387 D N -0.585 119.794 120.400 -0.034 0.000 2.819 387 D HA 0.638 5.279 4.640 0.001 0.000 0.232 387 D C -1.705 174.761 176.300 0.275 0.000 1.160 387 D CA -0.751 53.285 54.000 0.060 0.000 0.858 387 D CB 2.315 43.036 40.800 -0.133 0.000 1.610 387 D HN 0.295 nan 8.370 nan 0.000 0.481 388 I N 2.542 123.291 120.570 0.297 0.000 2.608 388 I HA 0.537 4.708 4.170 0.001 0.000 0.295 388 I C -1.837 174.406 176.117 0.209 0.000 1.049 388 I CA -1.033 60.398 61.300 0.219 0.000 1.063 388 I CB 1.708 39.763 38.000 0.091 0.000 1.248 388 I HN 0.266 nan 8.210 nan 0.000 0.424 389 L N 8.423 129.622 121.223 -0.040 0.000 2.372 389 L HA 0.580 4.921 4.340 0.001 0.000 0.274 389 L C -1.559 175.315 176.870 0.007 0.000 0.988 389 L CA -0.428 54.384 54.840 -0.046 0.000 0.833 389 L CB 1.685 43.579 42.059 -0.275 0.000 1.236 389 L HN 0.310 nan 8.230 nan 0.000 0.410 390 V N 6.841 126.781 119.914 0.045 0.000 2.305 390 V HA 0.435 4.555 4.120 0.001 0.000 0.275 390 V C -2.139 173.992 176.094 0.061 0.000 1.020 390 V CA -1.301 61.035 62.300 0.060 0.000 0.811 390 V CB 1.135 32.997 31.823 0.065 0.000 1.031 390 V HN 0.702 nan 8.190 nan 0.000 0.439 391 P HA 0.283 nan 4.420 nan 0.000 0.271 391 P C -0.076 177.242 177.300 0.030 0.000 1.226 391 P CA -0.050 63.058 63.100 0.013 0.000 0.765 391 P CB 0.382 32.171 31.700 0.149 0.000 0.835 392 R N 2.569 123.024 120.500 -0.075 0.000 3.760 392 R HA 0.160 4.500 4.340 0.001 0.000 0.310 392 R C 0.449 176.798 176.300 0.082 0.000 1.414 392 R CA -0.119 56.012 56.100 0.053 0.000 1.410 392 R CB -0.193 30.133 30.300 0.042 0.000 1.459 392 R HN 0.611 nan 8.270 nan 0.000 0.663 393 W N -0.249 121.155 121.300 0.174 0.000 2.338 393 W HA -0.221 4.440 4.660 0.001 0.000 0.304 393 W C 1.901 178.568 176.519 0.247 0.000 1.212 393 W CA 0.587 58.039 57.345 0.179 0.000 1.264 393 W CB -0.196 29.355 29.460 0.150 0.000 1.142 393 W HN 0.515 nan 8.180 nan 0.000 0.512 394 W N 1.237 122.722 121.300 0.308 0.000 2.358 394 W HA -0.220 4.441 4.660 0.001 0.000 0.303 394 W C 2.304 178.912 176.519 0.147 0.000 1.208 394 W CA 2.366 59.828 57.345 0.196 0.000 1.274 394 W CB -0.815 28.724 29.460 0.132 0.000 1.138 394 W HN -0.318 nan 8.180 nan 0.000 0.515 395 S N -0.190 115.491 115.700 -0.031 0.000 2.402 395 S HA -0.175 4.295 4.470 0.001 0.000 0.229 395 S C 0.510 174.991 174.600 -0.199 0.000 1.021 395 S CA 1.002 59.021 58.200 -0.303 0.000 0.974 395 S CB -0.688 62.438 63.200 -0.125 0.000 0.800 395 S HN 0.234 nan 8.310 nan 0.000 0.484 396 D N 1.955 122.333 120.400 -0.036 0.000 2.434 396 D HA -0.022 4.618 4.640 0.001 0.000 0.252 396 D C 1.276 177.552 176.300 -0.040 0.000 1.185 396 D CA -0.132 53.858 54.000 -0.015 0.000 0.886 396 D CB 0.622 41.523 40.800 0.169 0.000 1.148 396 D HN 0.371 nan 8.370 nan 0.000 0.483 397 R N 3.425 123.788 120.500 -0.227 0.000 2.193 397 R HA -0.101 4.239 4.340 0.001 0.000 0.229 397 R C 1.485 177.755 176.300 -0.050 0.000 1.110 397 R CA 1.153 57.133 56.100 -0.201 0.000 0.988 397 R CB -0.372 29.756 30.300 -0.286 0.000 0.871 397 R HN 0.416 nan 8.270 nan 0.000 0.458 398 F N -0.963 118.918 119.950 -0.114 0.000 2.797 398 F HA 0.170 4.697 4.527 0.001 0.000 0.302 398 F C 0.784 176.162 175.800 -0.703 0.000 1.130 398 F CA -0.187 57.573 58.000 -0.400 0.000 1.387 398 F CB 0.334 39.017 39.000 -0.529 0.000 1.107 398 F HN -0.037 nan 8.300 nan 0.000 0.577 399 Y N -1.622 118.853 120.300 0.292 0.000 2.912 399 Y HA 0.156 4.706 4.550 0.001 0.000 0.250 399 Y C 0.840 176.871 175.900 0.217 0.000 1.073 399 Y CA -0.669 57.606 58.100 0.291 0.000 1.275 399 Y CB 0.165 38.913 38.460 0.480 0.000 1.470 399 Y HN -0.385 nan 8.280 nan 0.000 0.447 400 K N 1.036 121.637 120.400 0.335 0.000 3.069 400 K HA -0.129 4.192 4.320 0.001 0.000 0.267 400 K C 0.090 176.909 176.600 0.364 0.000 1.082 400 K CA 1.050 57.477 56.287 0.234 0.000 0.782 400 K CB -1.783 30.799 32.500 0.137 0.000 1.230 400 K HN 0.821 nan 8.250 nan 0.000 0.488 401 G N -2.203 106.843 108.800 0.410 0.000 2.345 401 G HA2 0.225 4.185 3.960 0.001 0.000 0.285 401 G HA3 0.225 4.185 3.960 0.001 0.000 0.285 401 G C 0.319 175.305 174.900 0.143 0.000 1.297 401 G CA 0.550 45.819 45.100 0.281 0.000 0.875 401 G HN 0.215 nan 8.290 nan 0.000 0.506 402 T N -2.789 111.687 114.554 -0.131 0.000 3.057 402 T HA 0.619 4.969 4.350 0.001 0.000 0.254 402 T C 0.295 174.876 174.700 -0.199 0.000 0.965 402 T CA 1.416 63.300 62.100 -0.359 0.000 0.978 402 T CB 0.268 68.839 68.868 -0.495 0.000 1.169 402 T HN 1.840 nan 8.240 nan 0.000 0.489 403 F N 0.940 120.867 119.950 -0.039 0.000 2.744 403 F HA 0.748 5.275 4.527 0.001 0.000 0.311 403 F C -0.609 175.219 175.800 0.047 0.000 1.144 403 F CA -1.608 56.377 58.000 -0.025 0.000 0.938 403 F CB 0.721 39.640 39.000 -0.135 0.000 1.292 403 F HN 0.114 nan 8.300 nan 0.000 0.444 404 S N 1.245 117.163 115.700 0.364 0.000 2.580 404 S HA 0.575 5.046 4.470 0.001 0.000 0.274 404 S C -0.780 174.024 174.600 0.340 0.000 1.329 404 S CA -0.379 58.029 58.200 0.347 0.000 1.036 404 S CB 1.271 64.775 63.200 0.507 0.000 0.919 404 S HN 0.838 nan 8.310 nan 0.000 0.515 405 N N 0.948 119.733 118.700 0.142 0.000 2.284 405 N HA 0.281 5.022 4.740 0.001 0.000 0.300 405 N C -1.645 173.651 175.510 -0.357 0.000 1.047 405 N CA -0.716 52.353 53.050 0.031 0.000 0.821 405 N CB 0.975 39.493 38.487 0.052 0.000 1.337 405 N HN 0.818 nan 8.380 nan 0.000 0.482 406 W N 6.172 127.200 121.300 -0.454 0.000 2.419 406 W HA 0.373 5.034 4.660 0.001 0.000 0.312 406 W C -2.545 173.671 176.519 -0.505 0.000 1.323 406 W CA -1.683 55.270 57.345 -0.654 0.000 1.293 406 W CB 0.379 29.681 29.460 -0.264 0.000 1.324 406 W HN 0.443 nan 8.180 nan 0.000 0.512 407 P HA 0.137 nan 4.420 nan 0.000 0.287 407 P C -0.733 176.602 177.300 0.059 0.000 1.279 407 P CA -0.644 62.394 63.100 -0.103 0.000 0.867 407 P CB 2.096 33.676 31.700 -0.200 0.000 1.127 408 V N 1.844 121.765 119.914 0.011 0.000 2.585 408 V HA 0.388 4.508 4.120 0.001 0.000 0.296 408 V C 1.261 177.386 176.094 0.052 0.000 1.035 408 V CA 2.249 64.567 62.300 0.030 0.000 1.084 408 V CB -0.386 31.427 31.823 -0.016 0.000 0.953 408 V HN 1.008 nan 8.190 nan 0.000 0.483 409 G N 4.787 113.640 108.800 0.088 0.000 2.561 409 G HA2 -0.191 3.769 3.960 0.001 0.000 0.203 409 G HA3 -0.191 3.769 3.960 0.001 0.000 0.203 409 G C 0.094 175.086 174.900 0.153 0.000 1.101 409 G CA -0.101 45.055 45.100 0.094 0.000 0.711 409 G HN 1.147 nan 8.290 nan 0.000 0.511 410 V N 4.731 124.763 119.914 0.198 0.000 2.446 410 V HA 0.385 4.505 4.120 0.001 0.000 0.276 410 V C 0.719 177.099 176.094 0.477 0.000 1.030 410 V CA 0.081 62.544 62.300 0.271 0.000 1.033 410 V CB 0.658 32.583 31.823 0.170 0.000 0.993 410 V HN 0.771 nan 8.190 nan 0.000 0.477 411 N N 5.251 124.181 118.700 0.384 0.000 2.478 411 N HA 0.235 4.975 4.740 0.001 0.000 0.275 411 N C 0.943 176.771 175.510 0.530 0.000 1.221 411 N CA -0.858 52.441 53.050 0.417 0.000 0.979 411 N CB 1.093 39.738 38.487 0.263 0.000 1.202 411 N HN 0.296 nan 8.380 nan 0.000 0.564 412 R N -0.459 120.334 120.500 0.488 0.000 2.127 412 R HA -0.146 4.194 4.340 0.001 0.000 0.238 412 R C 1.939 178.468 176.300 0.381 0.000 1.134 412 R CA 1.376 57.785 56.100 0.514 0.000 0.975 412 R CB -1.078 29.419 30.300 0.328 0.000 0.865 412 R HN 0.724 nan 8.270 nan 0.000 0.447 413 Y N 1.409 121.823 120.300 0.191 0.000 2.109 413 Y HA -0.211 4.339 4.550 0.001 0.000 0.285 413 Y C 1.952 177.901 175.900 0.082 0.000 1.131 413 Y CA 2.263 60.423 58.100 0.100 0.000 1.121 413 Y CB -0.263 38.227 38.460 0.051 0.000 0.987 413 Y HN 0.367 nan 8.280 nan 0.000 0.495 414 E N -1.570 118.770 120.200 0.233 0.000 2.347 414 E HA -0.252 4.098 4.350 0.001 0.000 0.196 414 E C 1.788 178.379 176.600 -0.015 0.000 1.008 414 E CA 0.993 57.453 56.400 0.100 0.000 0.852 414 E CB -0.858 28.965 29.700 0.205 0.000 0.783 414 E HN 0.669 nan 8.360 nan 0.000 0.505 415 Y N 1.936 122.157 120.300 -0.131 0.000 2.263 415 Y HA -0.110 4.440 4.550 0.001 0.000 0.292 415 Y C 1.646 177.360 175.900 -0.311 0.000 1.130 415 Y CA 1.770 59.648 58.100 -0.371 0.000 1.179 415 Y CB -0.173 37.981 38.460 -0.511 0.000 0.998 415 Y HN 0.066 nan 8.280 nan 0.000 0.532 416 D N -0.598 119.660 120.400 -0.236 0.000 2.219 416 D HA -0.161 4.479 4.640 0.001 0.000 0.205 416 D C 1.897 178.013 176.300 -0.306 0.000 0.970 416 D CA 1.161 54.993 54.000 -0.278 0.000 0.851 416 D CB -0.003 40.692 40.800 -0.176 0.000 0.943 416 D HN 0.506 nan 8.370 nan 0.000 0.488 417 Q N -0.233 119.373 119.800 -0.325 0.000 2.226 417 Q HA -0.115 4.225 4.340 0.001 0.000 0.204 417 Q C 2.283 178.197 176.000 -0.144 0.000 0.975 417 Q CA 0.449 56.167 55.803 -0.140 0.000 0.866 417 Q CB 0.015 28.755 28.738 0.004 0.000 0.915 417 Q HN 0.404 nan 8.270 nan 0.000 0.440 418 L N 1.208 122.202 121.223 -0.381 0.000 2.017 418 L HA -0.215 4.125 4.340 0.001 0.000 0.208 418 L C 2.681 179.226 176.870 -0.543 0.000 1.073 418 L CA 1.598 56.115 54.840 -0.538 0.000 0.745 418 L CB -0.205 41.416 42.059 -0.731 0.000 0.894 418 L HN 0.277 nan 8.230 nan 0.000 0.432 419 R N 0.265 120.458 120.500 -0.511 0.000 2.193 419 R HA 0.106 4.447 4.340 0.001 0.000 0.213 419 R C 1.002 177.084 176.300 -0.363 0.000 1.055 419 R CA 0.542 56.415 56.100 -0.379 0.000 0.995 419 R CB -0.693 29.403 30.300 -0.340 0.000 0.893 419 R HN 0.231 nan 8.270 nan 0.000 0.459 420 A N 3.807 126.381 122.820 -0.409 0.000 2.587 420 A HA 0.152 4.472 4.320 0.001 0.000 0.233 420 A C -2.033 175.351 177.584 -0.334 0.000 1.049 420 A CA -0.935 50.756 52.037 -0.577 0.000 0.754 420 A CB -0.140 18.755 19.000 -0.175 0.000 0.977 420 A HN 0.266 nan 8.150 nan 0.000 0.509 421 P HA 0.414 nan 4.420 nan 0.000 0.278 421 P C -0.948 176.254 177.300 -0.164 0.000 1.258 421 P CA -0.377 62.506 63.100 -0.361 0.000 0.811 421 P CB 1.156 32.340 31.700 -0.861 0.000 1.063 422 V N 1.372 121.167 119.914 -0.198 0.000 2.376 422 V HA 0.515 4.635 4.120 0.001 0.000 0.287 422 V C 1.120 177.079 176.094 -0.226 0.000 1.015 422 V CA 0.534 62.746 62.300 -0.147 0.000 0.834 422 V CB 0.157 31.822 31.823 -0.263 0.000 1.001 422 V HN 1.079 nan 8.190 nan 0.000 0.428 423 G N 6.082 114.844 108.800 -0.063 0.000 2.596 423 G HA2 -0.329 3.632 3.960 0.001 0.000 0.304 423 G HA3 -0.329 3.632 3.960 0.001 0.000 0.304 423 G C 0.665 175.545 174.900 -0.034 0.000 1.189 423 G CA 0.796 45.914 45.100 0.031 0.000 0.986 423 G HN 0.697 nan 8.290 nan 0.000 0.548 424 R N -0.251 120.296 120.500 0.078 0.000 2.356 424 R HA 0.388 4.728 4.340 0.001 0.000 0.234 424 R C 0.063 176.436 176.300 0.122 0.000 0.929 424 R CA 0.113 56.358 56.100 0.242 0.000 1.084 424 R CB 0.556 31.006 30.300 0.251 0.000 1.105 424 R HN 0.228 nan 8.270 nan 0.000 0.515 425 V N 1.950 121.738 119.914 -0.210 0.000 2.348 425 V HA 0.206 4.326 4.120 0.001 0.000 0.270 425 V C -0.614 175.143 176.094 -0.562 0.000 1.037 425 V CA -0.579 61.516 62.300 -0.342 0.000 0.872 425 V CB 0.152 31.677 31.823 -0.497 0.000 1.002 425 V HN 0.086 nan 8.190 nan 0.000 0.464 426 Y N 4.191 124.262 120.300 -0.383 0.000 2.387 426 Y HA 0.676 5.227 4.550 0.001 0.000 0.330 426 Y C -0.145 175.426 175.900 -0.549 0.000 1.133 426 Y CA -0.655 57.244 58.100 -0.336 0.000 1.152 426 Y CB 1.599 39.927 38.460 -0.218 0.000 1.215 426 Y HN 0.483 nan 8.280 nan 0.000 0.466 427 F N 0.270 120.193 119.950 -0.045 0.000 2.522 427 F HA 0.662 5.189 4.527 0.001 0.000 0.324 427 F C 0.337 176.074 175.800 -0.106 0.000 1.077 427 F CA -0.571 57.382 58.000 -0.079 0.000 0.944 427 F CB 2.342 41.260 39.000 -0.136 0.000 1.175 427 F HN 0.352 nan 8.300 nan 0.000 0.468 428 T N 0.333 114.921 114.554 0.056 0.000 2.754 428 T HA 0.801 5.151 4.350 0.001 0.000 0.296 428 T C -0.783 173.794 174.700 -0.205 0.000 1.205 428 T CA -0.022 62.027 62.100 -0.084 0.000 1.009 428 T CB 1.595 70.415 68.868 -0.079 0.000 1.368 428 T HN 1.350 nan 8.240 nan 0.000 0.509 429 G N 1.263 109.908 108.800 -0.258 0.000 2.406 429 G HA2 0.136 4.097 3.960 0.001 0.000 0.680 429 G HA3 0.136 4.097 3.960 0.001 0.000 0.680 429 G C 0.238 174.928 174.900 -0.349 0.000 1.338 429 G CA 0.725 45.640 45.100 -0.308 0.000 0.941 429 G HN 1.028 nan 8.290 nan 0.000 0.633 430 E N -0.220 119.901 120.200 -0.132 0.000 2.169 430 E HA -0.311 4.040 4.350 0.001 0.000 0.202 430 E C 1.687 178.286 176.600 -0.001 0.000 1.016 430 E CA 2.867 59.261 56.400 -0.010 0.000 0.817 430 E CB -0.717 29.029 29.700 0.077 0.000 0.736 430 E HN 1.144 nan 8.360 nan 0.000 0.462 431 H N -0.771 118.327 119.070 0.048 0.000 2.559 431 H HA 0.168 4.724 4.556 0.001 0.000 0.273 431 H C 1.545 176.767 175.328 -0.176 0.000 1.000 431 H CA 1.277 57.317 56.048 -0.014 0.000 1.195 431 H CB -0.354 29.370 29.762 -0.063 0.000 1.368 431 H HN 0.365 nan 8.280 nan 0.000 0.592 432 T N -3.100 111.236 114.554 -0.364 0.000 3.014 432 T HA 0.058 4.409 4.350 0.001 0.000 0.250 432 T C 1.094 175.696 174.700 -0.164 0.000 1.060 432 T CA 0.029 61.919 62.100 -0.351 0.000 1.040 432 T CB -0.339 68.342 68.868 -0.313 0.000 0.971 432 T HN 0.294 nan 8.240 nan 0.000 0.497 433 S N 1.214 116.904 115.700 -0.018 0.000 2.544 433 S HA 0.030 4.500 4.470 0.001 0.000 0.290 433 S C 1.177 175.877 174.600 0.167 0.000 1.276 433 S CA -0.228 58.030 58.200 0.096 0.000 1.075 433 S CB 0.483 63.791 63.200 0.180 0.000 0.849 433 S HN 0.520 nan 8.310 nan 0.000 0.494 434 E N 3.156 123.377 120.200 0.035 0.000 2.007 434 E HA -0.138 4.213 4.350 0.001 0.000 0.194 434 E C 0.966 177.413 176.600 -0.254 0.000 0.999 434 E CA 1.473 57.803 56.400 -0.117 0.000 0.811 434 E CB -0.106 29.337 29.700 -0.429 0.000 0.762 434 E HN 0.810 nan 8.360 nan 0.000 0.450 435 H N -2.180 116.787 119.070 -0.172 0.000 2.755 435 H HA 0.129 4.685 4.556 0.001 0.000 0.273 435 H C -0.042 174.978 175.328 -0.514 0.000 1.055 435 H CA 0.275 56.055 56.048 -0.446 0.000 1.191 435 H CB 0.519 29.836 29.762 -0.742 0.000 1.536 435 H HN 0.269 nan 8.280 nan 0.000 0.529 436 Y N 0.890 121.370 120.300 0.301 0.000 2.721 436 Y HA 0.080 4.631 4.550 0.001 0.000 0.251 436 Y C 0.399 176.479 175.900 0.300 0.000 1.136 436 Y CA -1.173 57.114 58.100 0.313 0.000 1.142 436 Y CB -0.093 38.577 38.460 0.350 0.000 1.212 436 Y HN 0.110 nan 8.280 nan 0.000 0.565 437 N N 0.368 119.290 118.700 0.371 0.000 2.353 437 N HA 0.281 5.022 4.740 0.001 0.000 0.248 437 N C 1.266 176.909 175.510 0.221 0.000 1.240 437 N CA 1.223 54.459 53.050 0.311 0.000 0.862 437 N CB 0.699 39.405 38.487 0.365 0.000 1.086 437 N HN 0.448 nan 8.380 nan 0.000 0.453 438 G N -0.287 108.556 108.800 0.073 0.000 2.176 438 G HA2 -0.254 3.706 3.960 0.001 0.000 0.232 438 G HA3 -0.254 3.706 3.960 0.001 0.000 0.232 438 G C -0.660 173.850 174.900 -0.649 0.000 0.986 438 G CA 0.140 45.092 45.100 -0.247 0.000 0.643 438 G HN 0.652 nan 8.290 nan 0.000 0.522 439 Y N -1.244 118.958 120.300 -0.164 0.000 2.536 439 Y HA 0.543 5.094 4.550 0.001 0.000 0.347 439 Y C 1.582 177.312 175.900 -0.283 0.000 1.000 439 Y CA -0.566 57.338 58.100 -0.327 0.000 1.051 439 Y CB 1.882 39.948 38.460 -0.657 0.000 1.259 439 Y HN -0.077 nan 8.280 nan 0.000 0.468 440 V N 1.721 121.635 119.914 -0.001 0.000 2.252 440 V HA -0.377 3.743 4.120 0.001 0.000 0.249 440 V C 2.410 178.541 176.094 0.061 0.000 1.056 440 V CA 2.671 64.989 62.300 0.031 0.000 1.022 440 V CB -0.779 31.086 31.823 0.070 0.000 0.641 440 V HN 0.960 nan 8.190 nan 0.000 0.445 441 H N 0.299 119.445 119.070 0.126 0.000 2.352 441 H HA -0.090 4.467 4.556 0.001 0.000 0.299 441 H C 2.426 177.884 175.328 0.216 0.000 1.097 441 H CA 1.775 57.881 56.048 0.097 0.000 1.311 441 H CB -1.183 28.489 29.762 -0.150 0.000 1.377 441 H HN 0.403 nan 8.280 nan 0.000 0.504 442 G N 1.311 110.073 108.800 -0.063 0.000 2.491 442 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 442 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 442 G C 2.107 177.093 174.900 0.143 0.000 1.180 442 G CA 2.011 47.225 45.100 0.191 0.000 0.774 442 G HN 0.674 nan 8.290 nan 0.000 0.562 443 A N 0.033 122.903 122.820 0.084 0.000 1.883 443 A HA -0.101 4.220 4.320 0.001 0.000 0.217 443 A C 2.255 179.890 177.584 0.084 0.000 1.186 443 A CA 1.957 54.029 52.037 0.059 0.000 0.624 443 A CB -0.810 18.222 19.000 0.053 0.000 0.822 443 A HN 0.584 nan 8.150 nan 0.000 0.444 444 Y N 0.494 120.813 120.300 0.031 0.000 2.145 444 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 444 Y C 1.924 177.853 175.900 0.048 0.000 1.145 444 Y CA 1.984 60.105 58.100 0.036 0.000 1.148 444 Y CB -0.361 38.128 38.460 0.047 0.000 0.981 444 Y HN 0.197 nan 8.280 nan 0.000 0.507 445 L N 0.044 121.257 121.223 -0.017 0.000 2.141 445 L HA -0.166 4.174 4.340 0.001 0.000 0.209 445 L C 2.753 179.578 176.870 -0.075 0.000 1.094 445 L CA 1.373 56.165 54.840 -0.079 0.000 0.763 445 L CB -0.847 41.344 42.059 0.221 0.000 0.908 445 L HN 0.413 nan 8.230 nan 0.000 0.437 446 S N -0.005 115.683 115.700 -0.021 0.000 2.399 446 S HA -0.120 4.350 4.470 0.001 0.000 0.231 446 S C 2.098 176.637 174.600 -0.103 0.000 1.022 446 S CA 0.954 59.125 58.200 -0.048 0.000 0.983 446 S CB -0.927 62.241 63.200 -0.053 0.000 0.803 446 S HN 0.418 nan 8.310 nan 0.000 0.480 447 G N 2.300 111.016 108.800 -0.140 0.000 2.480 447 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 447 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 447 G C 1.395 176.184 174.900 -0.186 0.000 1.200 447 G CA 1.166 46.169 45.100 -0.162 0.000 0.782 447 G HN 0.582 nan 8.290 nan 0.000 0.554 448 I N 1.192 121.615 120.570 -0.245 0.000 2.151 448 I HA -0.174 3.997 4.170 0.001 0.000 0.243 448 I C 2.357 178.396 176.117 -0.130 0.000 1.080 448 I CA 1.525 62.701 61.300 -0.207 0.000 1.339 448 I CB -0.253 37.603 38.000 -0.240 0.000 1.039 448 I HN 0.049 nan 8.210 nan 0.000 0.409 449 D N 0.409 120.753 120.400 -0.094 0.000 2.097 449 D HA -0.119 4.521 4.640 0.001 0.000 0.197 449 D C 2.436 178.704 176.300 -0.053 0.000 0.984 449 D CA 1.397 55.368 54.000 -0.047 0.000 0.826 449 D CB -0.339 40.454 40.800 -0.012 0.000 0.973 449 D HN 0.172 nan 8.370 nan 0.000 0.460 450 S N 0.724 116.381 115.700 -0.072 0.000 2.353 450 S HA -0.200 4.271 4.470 0.001 0.000 0.222 450 S C 2.127 176.640 174.600 -0.146 0.000 1.035 450 S CA 1.341 59.497 58.200 -0.074 0.000 1.025 450 S CB -0.478 62.677 63.200 -0.075 0.000 0.902 450 S HN 0.384 nan 8.310 nan 0.000 0.440 451 A N 1.591 124.311 122.820 -0.168 0.000 1.869 451 A HA -0.251 4.069 4.320 0.001 0.000 0.218 451 A C 2.031 179.490 177.584 -0.207 0.000 1.203 451 A CA 2.011 53.922 52.037 -0.210 0.000 0.638 451 A CB -0.916 17.970 19.000 -0.190 0.000 0.831 451 A HN 0.563 nan 8.150 nan 0.000 0.450 452 E N -0.576 119.537 120.200 -0.145 0.000 2.085 452 E HA -0.195 4.156 4.350 0.001 0.000 0.194 452 E C 1.894 178.431 176.600 -0.107 0.000 0.994 452 E CA 1.332 57.665 56.400 -0.112 0.000 0.801 452 E CB -0.343 29.315 29.700 -0.069 0.000 0.743 452 E HN 0.716 nan 8.360 nan 0.000 0.453 453 I N 0.951 121.473 120.570 -0.080 0.000 2.151 453 I HA -0.309 3.861 4.170 0.001 0.000 0.243 453 I C 2.535 178.557 176.117 -0.158 0.000 1.080 453 I CA 1.048 62.337 61.300 -0.018 0.000 1.339 453 I CB -0.239 37.829 38.000 0.113 0.000 1.039 453 I HN 0.203 nan 8.210 nan 0.000 0.409 454 L N 0.725 121.667 121.223 -0.468 0.000 2.027 454 L HA -0.197 4.143 4.340 0.001 0.000 0.206 454 L C 2.560 179.120 176.870 -0.517 0.000 1.074 454 L CA 1.620 55.942 54.840 -0.863 0.000 0.745 454 L CB -0.164 41.173 42.059 -1.203 0.000 0.898 454 L HN 0.138 nan 8.230 nan 0.000 0.433 455 I N 0.530 120.893 120.570 -0.346 0.000 2.248 455 I HA -0.356 3.814 4.170 0.001 0.000 0.248 455 I C 2.047 178.071 176.117 -0.155 0.000 1.107 455 I CA 1.685 62.851 61.300 -0.222 0.000 1.373 455 I CB -0.512 37.392 38.000 -0.160 0.000 1.055 455 I HN 0.399 nan 8.210 nan 0.000 0.418 456 N N -0.388 118.234 118.700 -0.129 0.000 2.309 456 N HA -0.182 4.558 4.740 0.001 0.000 0.182 456 N C 1.886 177.366 175.510 -0.051 0.000 1.018 456 N CA 1.088 54.098 53.050 -0.066 0.000 0.876 456 N CB -0.069 38.400 38.487 -0.030 0.000 0.972 456 N HN 0.456 nan 8.380 nan 0.000 0.434 457 c N -0.807 117.735 118.600 -0.096 0.000 2.564 457 c HA 0.383 4.953 4.570 0.001 0.000 0.281 457 c C 2.668 176.727 174.090 -0.052 0.000 1.314 457 c CA 0.736 57.033 56.329 -0.053 0.000 1.706 457 c CB -1.214 41.268 42.510 -0.046 0.000 2.109 457 c HN 0.473 nan 8.230 nan 0.000 0.502 458 A N 0.169 122.888 122.820 -0.170 0.000 1.851 458 A HA -0.226 4.095 4.320 0.001 0.000 0.216 458 A C 2.105 179.697 177.584 0.013 0.000 1.195 458 A CA 2.123 54.142 52.037 -0.030 0.000 0.622 458 A CB -0.805 18.142 19.000 -0.088 0.000 0.831 458 A HN 0.823 nan 8.150 nan 0.000 0.444 459 Q N -1.314 118.468 119.800 -0.030 0.000 2.036 459 Q HA 0.011 4.351 4.340 0.001 0.000 0.195 459 Q C 1.741 177.739 176.000 -0.004 0.000 0.971 459 Q CA 0.867 56.662 55.803 -0.013 0.000 0.826 459 Q CB -0.087 28.634 28.738 -0.028 0.000 0.896 459 Q HN 0.280 nan 8.270 nan 0.000 0.449 460 K N 0.800 121.192 120.400 -0.013 0.000 2.486 460 K HA -0.003 4.317 4.320 0.001 0.000 0.194 460 K C -0.018 176.588 176.600 0.009 0.000 1.033 460 K CA 0.372 56.657 56.287 -0.004 0.000 1.004 460 K CB 0.304 32.798 32.500 -0.010 0.000 0.798 460 K HN 0.135 nan 8.250 nan 0.000 0.495 461 K N -0.116 120.295 120.400 0.019 0.000 3.129 461 K HA -0.182 4.138 4.320 0.001 0.000 0.273 461 K C -0.281 176.343 176.600 0.041 0.000 1.123 461 K CA 0.872 57.182 56.287 0.038 0.000 0.800 461 K CB -2.101 30.421 32.500 0.037 0.000 1.238 461 K HN 0.286 nan 8.250 nan 0.000 0.492 462 M N -0.194 119.428 119.600 0.036 0.000 2.134 462 M HA 0.194 4.675 4.480 0.001 0.000 0.310 462 M C 0.547 176.888 176.300 0.069 0.000 0.966 462 M CA -0.589 54.738 55.300 0.044 0.000 0.922 462 M CB 1.452 34.068 32.600 0.027 0.000 1.537 462 M HN 0.125 nan 8.290 nan 0.000 0.424 463 c N 0.284 118.938 118.600 0.090 0.000 3.724 463 c HA 0.209 4.779 4.570 0.001 0.000 0.327 463 c C 0.700 174.872 174.090 0.137 0.000 1.490 463 c CA -0.567 55.840 56.329 0.131 0.000 1.825 463 c CB -0.257 42.342 42.510 0.149 0.000 2.613 463 c HN 0.719 nan 8.230 nan 0.000 0.692 464 K N 1.658 122.124 120.400 0.110 0.000 2.378 464 K HA 0.182 4.503 4.320 0.001 0.000 0.288 464 K C -0.895 175.795 176.600 0.150 0.000 1.057 464 K CA 0.232 56.589 56.287 0.116 0.000 0.971 464 K CB 0.381 32.928 32.500 0.080 0.000 0.975 464 K HN 0.413 nan 8.250 nan 0.000 0.475 465 Y N 2.960 123.277 120.300 0.028 0.000 2.353 465 Y HA 0.136 4.687 4.550 0.001 0.000 0.340 465 Y C -0.577 175.326 175.900 0.006 0.000 0.972 465 Y CA -0.881 57.227 58.100 0.013 0.000 1.157 465 Y CB 0.525 38.974 38.460 -0.018 0.000 1.157 465 Y HN 0.543 nan 8.280 nan 0.000 0.495 466 H N 4.743 123.599 119.070 -0.358 0.000 2.652 466 H HA 0.358 4.914 4.556 0.001 0.000 0.298 466 H C -0.758 174.329 175.328 -0.401 0.000 1.076 466 H CA -0.203 55.684 56.048 -0.269 0.000 1.360 466 H CB 0.585 30.243 29.762 -0.173 0.000 1.421 466 H HN 0.558 nan 8.280 nan 0.000 0.464 467 V N 5.939 125.589 119.914 -0.439 0.000 2.529 467 V HA 0.066 4.187 4.120 0.001 0.000 0.292 467 V C 0.273 176.186 176.094 -0.303 0.000 1.028 467 V CA 0.444 62.513 62.300 -0.386 0.000 1.074 467 V CB 0.721 32.188 31.823 -0.593 0.000 0.958 467 V HN 0.852 nan 8.190 nan 0.000 0.481 468 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 468 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 468 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 468 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 468 Q HN 0.000 nan 8.270 nan 0.000 0.481