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 2vd9_1_A DATA FIRST_RESID 4 DATA SEQUENCE APFYRDTWVE VDLDAIYNNV THIXEFIPSD VEIFAVVKGN AYGHDYVPVA DATA SEQUENCE XIALEAGATR LAVAFLDEAL VLRRAGITAP ILVLGPSPPR DINVAAENDV DATA SEQUENCE ALTVFQXEWV DEAIXLWDGS STMXYHINFD SGMGRIGIRE RXELXGFLXS DATA SEQUENCE LEGAPFLELE GVYTHFATAD EVETSYFDXQ YNTFLEQLSW LXEFGVDPXF DATA SEQUENCE VHTANSAATL RFQGITFNAV RIGIAMYGLS PSVEIRPFLP FXLEPALSLH DATA SEQUENCE TXVAHIKQVI XGDGISYNVT YRTXTEEWIA TVAIGYADGW LRRLQGFEVL DATA SEQUENCE VNGXRVPIVG RVTMDQFMIH LPCEVPLGTX VTLIGRQGDE YISATEVAEY DATA SEQUENCE SGTINYEIIT TISFRVPRIF IRNGXVVEVI NYLNDI 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.611 177.584 0.045 0.000 1.274 4 A CA 0.000 52.072 52.037 0.059 0.000 0.836 4 A CB 0.000 19.043 19.000 0.071 0.000 0.831 5 P HA 0.592 nan 4.420 nan 0.000 0.275 5 P C -1.050 176.075 177.300 -0.292 0.000 1.227 5 P CA 0.297 63.236 63.100 -0.268 0.000 0.781 5 P CB 0.093 31.634 31.700 -0.266 0.000 0.906 6 F N -0.240 119.348 119.950 -0.603 0.000 2.588 6 F HA 0.526 5.055 4.527 0.003 0.000 0.310 6 F C -0.766 174.656 175.800 -0.629 0.000 1.082 6 F CA -1.168 56.532 58.000 -0.499 0.000 0.929 6 F CB 1.150 40.026 39.000 -0.206 0.000 1.254 6 F HN 0.162 nan 8.300 nan 0.000 0.455 7 Y N 1.022 121.377 120.300 0.092 0.000 2.706 7 Y HA 0.427 4.980 4.550 0.005 0.000 0.255 7 Y C 0.219 176.156 175.900 0.062 0.000 1.163 7 Y CA -0.555 57.540 58.100 -0.009 0.000 1.174 7 Y CB 0.717 39.176 38.460 -0.000 0.000 1.200 7 Y HN 0.639 nan 8.280 nan 0.000 0.544 8 R N 0.438 121.099 120.500 0.267 0.000 2.574 8 R HA 0.246 4.588 4.340 0.004 0.000 0.288 8 R C -1.259 175.236 176.300 0.325 0.000 1.004 8 R CA -0.569 55.671 56.100 0.233 0.000 0.895 8 R CB 1.014 31.430 30.300 0.192 0.000 1.191 8 R HN -0.002 nan 8.270 nan 0.000 0.444 9 D N 2.993 123.542 120.400 0.249 0.000 2.982 9 D HA 0.103 4.745 4.640 0.004 0.000 0.238 9 D C -0.824 175.782 176.300 0.511 0.000 1.168 9 D CA 0.663 54.872 54.000 0.350 0.000 0.947 9 D CB 0.574 41.506 40.800 0.220 0.000 1.147 9 D HN 0.343 nan 8.370 nan 0.000 0.450 10 T N 0.888 115.727 114.554 0.474 0.000 2.937 10 T HA 0.508 4.861 4.350 0.004 0.000 0.297 10 T C -0.786 174.078 174.700 0.274 0.000 0.991 10 T CA -0.873 61.387 62.100 0.267 0.000 0.990 10 T CB 1.043 69.948 68.868 0.061 0.000 0.991 10 T HN 0.314 nan 8.240 nan 0.000 0.440 11 W N 1.671 122.880 121.300 -0.151 0.000 3.248 11 W HA 0.755 5.417 4.660 0.003 0.000 0.311 11 W C -2.193 174.206 176.519 -0.200 0.000 1.258 11 W CA -1.203 55.980 57.345 -0.270 0.000 1.191 11 W CB 0.553 29.775 29.460 -0.396 0.000 1.389 11 W HN 0.364 nan 8.180 nan 0.000 0.561 12 V N 2.477 122.278 119.914 -0.190 0.000 2.509 12 V HA 0.276 4.398 4.120 0.004 0.000 0.284 12 V C -0.161 175.857 176.094 -0.127 0.000 1.047 12 V CA -0.559 61.580 62.300 -0.268 0.000 0.952 12 V CB 1.297 32.946 31.823 -0.290 0.000 0.988 12 V HN 0.613 nan 8.190 nan 0.000 0.469 13 E N 2.829 122.976 120.200 -0.088 0.000 2.156 13 E HA 0.481 4.834 4.350 0.004 0.000 0.279 13 E C -1.292 175.241 176.600 -0.113 0.000 0.965 13 E CA -0.448 55.948 56.400 -0.007 0.000 0.789 13 E CB 2.100 31.911 29.700 0.185 0.000 1.098 13 E HN 0.447 nan 8.360 nan 0.000 0.397 14 V N 3.864 123.654 119.914 -0.206 0.000 2.334 14 V HA 0.069 4.191 4.120 0.004 0.000 0.281 14 V C -0.212 175.934 176.094 0.086 0.000 1.016 14 V CA -0.745 61.517 62.300 -0.063 0.000 0.832 14 V CB 1.389 33.147 31.823 -0.108 0.000 0.999 14 V HN 0.638 nan 8.190 nan 0.000 0.439 15 D N 4.480 124.959 120.400 0.132 0.000 2.352 15 D HA 0.203 4.845 4.640 0.004 0.000 0.245 15 D C 1.003 177.403 176.300 0.167 0.000 1.224 15 D CA 0.011 54.093 54.000 0.136 0.000 0.879 15 D CB 1.354 42.222 40.800 0.114 0.000 1.057 15 D HN 0.447 nan 8.370 nan 0.000 0.491 16 L N 2.803 124.131 121.223 0.175 0.000 2.201 16 L HA -0.109 4.234 4.340 0.004 0.000 0.212 16 L C 1.648 178.593 176.870 0.125 0.000 1.105 16 L CA 0.538 55.478 54.840 0.166 0.000 0.775 16 L CB -0.047 42.103 42.059 0.152 0.000 0.913 16 L HN 0.307 nan 8.230 nan 0.000 0.440 17 D N 0.644 121.094 120.400 0.083 0.000 2.117 17 D HA -0.161 4.482 4.640 0.004 0.000 0.197 17 D C 2.268 178.627 176.300 0.099 0.000 0.987 17 D CA 1.520 55.556 54.000 0.059 0.000 0.829 17 D CB 0.000 40.814 40.800 0.022 0.000 0.961 17 D HN 0.310 nan 8.370 nan 0.000 0.460 18 A N 1.137 124.013 122.820 0.094 0.000 1.858 18 A HA -0.159 4.163 4.320 0.004 0.000 0.216 18 A C 2.415 180.037 177.584 0.063 0.000 1.190 18 A CA 1.061 53.149 52.037 0.085 0.000 0.617 18 A CB -0.791 18.270 19.000 0.101 0.000 0.827 18 A HN 0.185 nan 8.150 nan 0.000 0.443 19 I N -2.127 118.486 120.570 0.073 0.000 2.163 19 I HA -0.289 3.884 4.170 0.004 0.000 0.243 19 I C 2.522 178.632 176.117 -0.013 0.000 1.085 19 I CA 2.051 63.353 61.300 0.003 0.000 1.347 19 I CB -0.603 37.406 38.000 0.015 0.000 1.044 19 I HN 0.539 nan 8.210 nan 0.000 0.408 20 Y N 2.389 122.647 120.300 -0.070 0.000 2.165 20 Y HA -0.302 4.250 4.550 0.004 0.000 0.286 20 Y C 2.441 178.242 175.900 -0.164 0.000 1.155 20 Y CA 1.878 59.922 58.100 -0.094 0.000 1.164 20 Y CB -0.199 38.223 38.460 -0.064 0.000 0.978 20 Y HN 0.207 nan 8.280 nan 0.000 0.513 21 N N 0.422 119.130 118.700 0.013 0.000 2.188 21 N HA -0.176 4.566 4.740 0.004 0.000 0.184 21 N C 1.328 176.523 175.510 -0.525 0.000 1.018 21 N CA 1.371 54.245 53.050 -0.293 0.000 0.858 21 N CB -0.560 37.834 38.487 -0.155 0.000 0.989 21 N HN 0.470 nan 8.380 nan 0.000 0.426 22 N N 0.595 119.181 118.700 -0.190 0.000 2.142 22 N HA -0.073 4.669 4.740 0.004 0.000 0.186 22 N C 1.852 177.311 175.510 -0.086 0.000 1.023 22 N CA 0.663 53.688 53.050 -0.042 0.000 0.852 22 N CB -0.465 38.022 38.487 0.000 0.000 0.998 22 N HN 0.043 nan 8.380 nan 0.000 0.424 23 V N 1.333 121.139 119.914 -0.181 0.000 2.358 23 V HA -0.185 3.938 4.120 0.004 0.000 0.246 23 V C 2.287 178.253 176.094 -0.214 0.000 1.047 23 V CA 1.709 63.900 62.300 -0.181 0.000 1.035 23 V CB -0.991 30.694 31.823 -0.230 0.000 0.658 23 V HN 0.323 nan 8.190 nan 0.000 0.452 24 T N -0.870 113.465 114.554 -0.364 0.000 2.684 24 T HA -0.258 4.094 4.350 0.004 0.000 0.267 24 T C 1.694 176.273 174.700 -0.203 0.000 1.036 24 T CA 2.229 64.125 62.100 -0.339 0.000 1.148 24 T CB -0.417 68.196 68.868 -0.426 0.000 0.863 24 T HN 0.679 nan 8.240 nan 0.000 0.436 25 H N -0.146 118.773 119.070 -0.252 0.000 2.389 25 H HA 0.141 4.699 4.556 0.004 0.000 0.299 25 H C 1.139 176.237 175.328 -0.385 0.000 1.081 25 H CA -0.042 55.695 56.048 -0.520 0.000 1.345 25 H CB -0.107 29.069 29.762 -0.976 0.000 1.393 25 H HN 0.284 nan 8.280 nan 0.000 0.520 29 F N 3.075 123.021 119.950 -0.007 0.000 2.234 29 F HA 0.242 4.771 4.527 0.004 0.000 0.296 29 F C 1.075 176.914 175.800 0.065 0.000 1.089 29 F CA 0.298 58.333 58.000 0.059 0.000 1.343 29 F CB 0.538 39.659 39.000 0.201 0.000 1.040 29 F HN -0.092 nan 8.300 nan 0.000 0.498 30 I N -0.340 120.240 120.570 0.016 0.000 2.834 30 I HA 0.424 4.597 4.170 0.004 0.000 0.305 30 I C -2.365 173.712 176.117 -0.067 0.000 1.008 30 I CA -2.307 58.950 61.300 -0.071 0.000 1.273 30 I CB -0.042 38.007 38.000 0.082 0.000 1.432 30 I HN -0.183 nan 8.210 nan 0.000 0.557 31 P HA 0.066 nan 4.420 nan 0.000 0.269 31 P C 0.546 177.844 177.300 -0.003 0.000 1.215 31 P CA -0.233 62.844 63.100 -0.038 0.000 0.780 31 P CB 0.726 32.407 31.700 -0.031 0.000 0.898 32 S N 0.209 115.907 115.700 -0.003 0.000 2.447 32 S HA -0.160 4.313 4.470 0.004 0.000 0.233 32 S C 1.045 175.658 174.600 0.023 0.000 1.006 32 S CA 1.212 59.417 58.200 0.008 0.000 0.957 32 S CB -0.780 62.421 63.200 0.002 0.000 0.773 32 S HN 0.597 nan 8.310 nan 0.000 0.507 33 D N 0.995 121.413 120.400 0.030 0.000 2.325 33 D HA 0.125 4.768 4.640 0.004 0.000 0.225 33 D C -0.075 176.271 176.300 0.077 0.000 1.096 33 D CA -0.252 53.778 54.000 0.051 0.000 0.844 33 D CB -0.173 40.656 40.800 0.048 0.000 0.925 33 D HN 0.320 nan 8.370 nan 0.000 0.513 34 V N 1.130 121.088 119.914 0.073 0.000 2.347 34 V HA 0.205 4.328 4.120 0.004 0.000 0.280 34 V C 0.476 176.635 176.094 0.108 0.000 1.021 34 V CA -0.875 61.487 62.300 0.103 0.000 0.847 34 V CB 1.382 33.264 31.823 0.098 0.000 0.990 34 V HN 0.006 nan 8.190 nan 0.000 0.444 35 E N 4.011 124.296 120.200 0.143 0.000 2.371 35 E HA 0.496 4.848 4.350 0.004 0.000 0.257 35 E C -0.826 175.844 176.600 0.118 0.000 1.134 35 E CA -0.435 56.031 56.400 0.110 0.000 0.919 35 E CB 1.522 31.299 29.700 0.129 0.000 1.025 35 E HN 0.521 nan 8.360 nan 0.000 0.438 36 I N 2.112 122.713 120.570 0.052 0.000 2.389 36 I HA 0.209 4.382 4.170 0.004 0.000 0.288 36 I C -0.790 175.342 176.117 0.024 0.000 0.999 36 I CA -0.646 60.707 61.300 0.088 0.000 1.129 36 I CB 0.769 38.798 38.000 0.048 0.000 1.288 36 I HN 0.303 nan 8.210 nan 0.000 0.444 37 F N 4.699 124.662 119.950 0.022 0.000 2.445 37 F HA 0.390 4.919 4.527 0.004 0.000 0.359 37 F C 0.924 176.710 175.800 -0.023 0.000 1.101 37 F CA -0.318 57.675 58.000 -0.012 0.000 1.177 37 F CB 0.984 39.963 39.000 -0.035 0.000 1.110 37 F HN 0.451 nan 8.300 nan 0.000 0.522 38 A N 4.320 127.206 122.820 0.110 0.000 2.350 38 A HA 0.509 4.832 4.320 0.004 0.000 0.293 38 A C -0.450 177.182 177.584 0.080 0.000 1.231 38 A CA -0.563 51.491 52.037 0.027 0.000 0.883 38 A CB -0.157 18.824 19.000 -0.031 0.000 1.133 38 A HN 0.546 nan 8.150 nan 0.000 0.533 39 V N 4.644 124.594 119.914 0.060 0.000 2.372 39 V HA 0.203 4.326 4.120 0.004 0.000 0.261 39 V C 0.885 177.101 176.094 0.204 0.000 1.055 39 V CA 0.313 62.698 62.300 0.142 0.000 0.930 39 V CB 0.756 32.687 31.823 0.179 0.000 1.031 39 V HN 0.943 nan 8.190 nan 0.000 0.479 40 V N 2.421 122.490 119.914 0.258 0.000 2.988 40 V HA 0.313 4.436 4.120 0.004 0.000 0.356 40 V C 0.710 177.034 176.094 0.383 0.000 1.380 40 V CA -0.624 61.874 62.300 0.331 0.000 1.184 40 V CB -0.400 31.585 31.823 0.270 0.000 1.204 40 V HN 0.809 nan 8.190 nan 0.000 0.530 41 K N 0.569 121.198 120.400 0.382 0.000 2.180 41 K HA 0.512 4.835 4.320 0.004 0.000 0.251 41 K C 0.823 177.579 176.600 0.260 0.000 1.014 41 K CA 0.305 56.787 56.287 0.324 0.000 0.913 41 K CB 0.468 33.111 32.500 0.237 0.000 1.008 41 K HN 1.106 nan 8.250 nan 0.000 0.490 42 G N 1.444 110.365 108.800 0.202 0.000 2.314 42 G HA2 -0.335 3.627 3.960 0.004 0.000 0.292 42 G HA3 -0.335 3.627 3.960 0.004 0.000 0.292 42 G C 0.108 174.988 174.900 -0.033 0.000 1.059 42 G CA 0.579 45.743 45.100 0.106 0.000 0.982 42 G HN 1.052 nan 8.290 nan 0.000 0.505 43 N N -1.774 116.668 118.700 -0.430 0.000 2.738 43 N HA 0.073 4.815 4.740 0.004 0.000 0.249 43 N C 1.072 176.310 175.510 -0.453 0.000 1.047 43 N CA 2.392 54.830 53.050 -1.020 0.000 0.707 43 N CB -1.194 37.052 38.487 -0.402 0.000 0.937 43 N HN 2.320 nan 8.380 nan 0.000 0.545 44 A N 0.124 122.824 122.820 -0.201 0.000 2.610 44 A HA -0.216 4.106 4.320 0.004 0.000 0.299 44 A C 0.627 178.249 177.584 0.063 0.000 1.487 44 A CA 1.324 53.455 52.037 0.157 0.000 0.743 44 A CB -2.366 16.768 19.000 0.224 0.000 1.070 44 A HN 1.314 nan 8.150 nan 0.000 0.439 45 Y N -2.945 117.227 120.300 -0.214 0.000 3.305 45 Y HA -0.137 4.415 4.550 0.004 0.000 0.212 45 Y C 1.947 177.780 175.900 -0.111 0.000 1.248 45 Y CA 1.854 59.791 58.100 -0.272 0.000 1.359 45 Y CB -1.828 36.181 38.460 -0.752 0.000 1.407 45 Y HN 2.380 nan 8.280 nan 0.000 0.572 46 G N -1.650 107.177 108.800 0.045 0.000 2.162 46 G HA2 -0.404 3.559 3.960 0.004 0.000 0.260 46 G HA3 -0.404 3.559 3.960 0.004 0.000 0.260 46 G C 0.539 175.392 174.900 -0.078 0.000 0.976 46 G CA 0.658 45.743 45.100 -0.024 0.000 0.655 46 G HN 0.640 nan 8.290 nan 0.000 0.533 47 H N 0.396 119.414 119.070 -0.088 0.000 2.575 47 H HA 0.430 4.988 4.556 0.004 0.000 0.267 47 H C 0.226 175.645 175.328 0.152 0.000 0.966 47 H CA 0.380 56.449 56.048 0.035 0.000 1.165 47 H CB 0.572 30.428 29.762 0.157 0.000 1.433 47 H HN 0.438 nan 8.280 nan 0.000 0.544 48 D N -2.113 118.377 120.400 0.149 0.000 8.644 48 D HA -0.158 4.485 4.640 0.004 0.000 0.260 48 D C 0.020 176.419 176.300 0.165 0.000 2.405 48 D CA 0.019 54.100 54.000 0.136 0.000 2.292 48 D CB -1.055 39.910 40.800 0.276 0.000 0.893 48 D HN 0.057 nan 8.370 nan 0.000 0.594 49 Y N 0.879 121.297 120.300 0.197 0.000 2.030 49 Y HA -0.283 4.269 4.550 0.004 0.000 0.272 49 Y C 2.486 178.442 175.900 0.093 0.000 1.185 49 Y CA 1.852 60.037 58.100 0.143 0.000 1.120 49 Y CB -0.550 37.973 38.460 0.105 0.000 0.955 49 Y HN 0.474 nan 8.280 nan 0.000 0.495 50 V N -0.069 119.992 119.914 0.246 0.000 2.302 50 V HA -0.155 3.967 4.120 0.004 0.000 0.243 50 V C -0.446 175.646 176.094 -0.003 0.000 1.036 50 V CA 1.749 64.109 62.300 0.101 0.000 1.020 50 V CB -1.692 30.175 31.823 0.072 0.000 0.657 50 V HN 0.284 nan 8.190 nan 0.000 0.453 51 P HA -0.083 nan 4.420 nan 0.000 0.218 51 P C 1.857 179.116 177.300 -0.068 0.000 1.149 51 P CA 1.157 64.099 63.100 -0.263 0.000 0.817 51 P CB -0.059 31.117 31.700 -0.872 0.000 0.785 52 V N -0.150 119.796 119.914 0.053 0.000 2.323 52 V HA -0.116 4.006 4.120 0.004 0.000 0.244 52 V C 1.626 177.744 176.094 0.040 0.000 1.041 52 V CA 1.304 63.661 62.300 0.095 0.000 1.025 52 V CB -1.589 30.350 31.823 0.193 0.000 0.656 52 V HN 0.130 nan 8.190 nan 0.000 0.451 56 A N 1.134 123.942 122.820 -0.021 0.000 1.902 56 A HA -0.027 4.296 4.320 0.004 0.000 0.217 56 A C 2.035 179.572 177.584 -0.079 0.000 1.181 56 A CA 2.030 54.019 52.037 -0.081 0.000 0.623 56 A CB -0.768 18.176 19.000 -0.094 0.000 0.818 56 A HN 0.445 nan 8.150 nan 0.000 0.443 57 L N -0.895 120.302 121.223 -0.044 0.000 2.046 57 L HA -0.188 4.154 4.340 0.004 0.000 0.208 57 L C 2.651 179.502 176.870 -0.031 0.000 1.077 57 L CA 1.747 56.562 54.840 -0.042 0.000 0.747 57 L CB -0.505 41.538 42.059 -0.027 0.000 0.896 57 L HN 0.563 nan 8.230 nan 0.000 0.432 58 E N 0.517 120.722 120.200 0.009 0.000 2.110 58 E HA -0.233 4.119 4.350 0.004 0.000 0.193 58 E C 2.089 178.701 176.600 0.020 0.000 0.988 58 E CA 1.137 57.579 56.400 0.069 0.000 0.804 58 E CB 0.031 29.828 29.700 0.162 0.000 0.745 58 E HN 0.470 nan 8.360 nan 0.000 0.458 59 A N -0.356 122.359 122.820 -0.175 0.000 2.209 59 A HA 0.135 4.458 4.320 0.004 0.000 0.212 59 A C 1.689 179.073 177.584 -0.333 0.000 1.158 59 A CA 1.222 52.900 52.037 -0.600 0.000 0.742 59 A CB -0.141 18.386 19.000 -0.790 0.000 0.790 59 A HN 0.486 nan 8.150 nan 0.000 0.472 60 G N -2.693 106.003 108.800 -0.174 0.000 2.227 60 G HA2 0.215 4.178 3.960 0.004 0.000 0.168 60 G HA3 0.215 4.178 3.960 0.004 0.000 0.168 60 G C 0.388 175.235 174.900 -0.089 0.000 1.006 60 G CA 0.020 45.052 45.100 -0.113 0.000 0.684 60 G HN 1.413 nan 8.290 nan 0.000 0.489 61 A N 0.542 123.303 122.820 -0.098 0.000 2.483 61 A HA 0.615 4.938 4.320 0.004 0.000 0.238 61 A C 1.499 179.032 177.584 -0.085 0.000 1.070 61 A CA 1.677 53.666 52.037 -0.079 0.000 0.770 61 A CB 0.310 19.264 19.000 -0.076 0.000 1.008 61 A HN 1.316 nan 8.150 nan 0.000 0.497 62 T N -0.596 113.892 114.554 -0.110 0.000 2.959 62 T HA 0.326 4.678 4.350 0.004 0.000 0.254 62 T C 0.674 175.261 174.700 -0.188 0.000 1.003 62 T CA 0.036 62.058 62.100 -0.130 0.000 0.950 62 T CB 0.117 68.909 68.868 -0.126 0.000 1.090 62 T HN 0.674 nan 8.240 nan 0.000 0.503 63 R N 0.024 120.373 120.500 -0.252 0.000 2.808 63 R HA 0.790 5.133 4.340 0.004 0.000 0.272 63 R C -1.564 174.647 176.300 -0.148 0.000 0.995 63 R CA -0.848 55.052 56.100 -0.334 0.000 0.917 63 R CB 2.028 31.810 30.300 -0.863 0.000 1.217 63 R HN 0.097 nan 8.270 nan 0.000 0.471 64 L N 0.611 121.814 121.223 -0.033 0.000 2.341 64 L HA 0.871 5.214 4.340 0.004 0.000 0.267 64 L C -0.712 176.276 176.870 0.197 0.000 1.009 64 L CA -1.053 53.840 54.840 0.088 0.000 0.819 64 L CB 2.207 44.297 42.059 0.051 0.000 1.323 64 L HN 0.706 nan 8.230 nan 0.000 0.425 65 A N 1.620 124.550 122.820 0.183 0.000 2.381 65 A HA 0.793 5.116 4.320 0.004 0.000 0.299 65 A C -0.799 176.850 177.584 0.109 0.000 1.049 65 A CA -0.533 51.580 52.037 0.126 0.000 0.715 65 A CB 1.713 20.752 19.000 0.065 0.000 1.222 65 A HN 0.542 nan 8.150 nan 0.000 0.428 66 V N -0.803 119.153 119.914 0.070 0.000 3.181 66 V HA 0.944 5.066 4.120 0.004 0.000 0.314 66 V C 0.843 176.975 176.094 0.063 0.000 1.173 66 V CA 0.032 62.376 62.300 0.074 0.000 1.052 66 V CB 1.312 33.137 31.823 0.003 0.000 1.123 66 V HN 1.476 nan 8.190 nan 0.000 0.454 67 A N 0.406 123.267 122.820 0.067 0.000 1.956 67 A HA 0.649 4.971 4.320 0.004 0.000 0.212 67 A C 0.635 178.392 177.584 0.288 0.000 1.188 67 A CA 1.333 53.475 52.037 0.175 0.000 0.675 67 A CB -0.330 18.841 19.000 0.285 0.000 0.845 67 A HN 1.544 nan 8.150 nan 0.000 0.455 68 F N -5.396 114.610 119.950 0.092 0.000 2.745 68 F HA 0.602 5.132 4.527 0.004 0.000 0.316 68 F C 0.194 176.038 175.800 0.073 0.000 1.155 68 F CA -1.167 56.884 58.000 0.085 0.000 0.937 68 F CB 0.477 39.527 39.000 0.083 0.000 1.361 68 F HN -0.100 nan 8.300 nan 0.000 0.472 69 L N 1.616 122.992 121.223 0.255 0.000 2.042 69 L HA -0.054 4.288 4.340 0.004 0.000 0.210 69 L C 1.418 178.295 176.870 0.012 0.000 1.076 69 L CA 2.277 57.191 54.840 0.124 0.000 0.749 69 L CB -1.199 40.968 42.059 0.181 0.000 0.893 69 L HN 0.788 nan 8.230 nan 0.000 0.432 70 D N -0.610 119.829 120.400 0.064 0.000 2.190 70 D HA -0.217 4.426 4.640 0.004 0.000 0.200 70 D C 1.972 178.119 176.300 -0.255 0.000 0.992 70 D CA 1.590 55.576 54.000 -0.022 0.000 0.854 70 D CB -0.098 40.804 40.800 0.170 0.000 0.936 70 D HN 0.548 nan 8.370 nan 0.000 0.462 71 E N 0.345 120.233 120.200 -0.521 0.000 2.106 71 E HA -0.088 4.265 4.350 0.004 0.000 0.192 71 E C 2.184 178.547 176.600 -0.396 0.000 0.984 71 E CA 0.813 56.841 56.400 -0.620 0.000 0.806 71 E CB -0.101 29.238 29.700 -0.603 0.000 0.750 71 E HN 0.301 nan 8.360 nan 0.000 0.458 72 A N 1.404 124.090 122.820 -0.223 0.000 1.933 72 A HA -0.135 4.187 4.320 0.004 0.000 0.218 72 A C 2.186 179.715 177.584 -0.093 0.000 1.175 72 A CA 0.951 52.924 52.037 -0.107 0.000 0.628 72 A CB -0.513 18.467 19.000 -0.035 0.000 0.814 72 A HN 0.123 nan 8.150 nan 0.000 0.444 73 L N -0.668 120.496 121.223 -0.099 0.000 2.156 73 L HA -0.108 4.234 4.340 0.004 0.000 0.208 73 L C 2.444 179.262 176.870 -0.088 0.000 1.095 73 L CA 0.638 55.440 54.840 -0.064 0.000 0.770 73 L CB -0.631 41.408 42.059 -0.033 0.000 0.914 73 L HN 0.217 nan 8.230 nan 0.000 0.439 74 V N 0.585 120.398 119.914 -0.169 0.000 2.287 74 V HA -0.314 3.808 4.120 0.004 0.000 0.248 74 V C 2.454 178.490 176.094 -0.097 0.000 1.053 74 V CA 1.852 64.049 62.300 -0.172 0.000 1.027 74 V CB -0.421 31.176 31.823 -0.377 0.000 0.646 74 V HN 0.352 nan 8.190 nan 0.000 0.447 75 L N -0.941 120.221 121.223 -0.102 0.000 2.046 75 L HA -0.130 4.212 4.340 0.004 0.000 0.208 75 L C 2.861 179.720 176.870 -0.017 0.000 1.077 75 L CA 1.352 56.173 54.840 -0.032 0.000 0.747 75 L CB -0.663 41.385 42.059 -0.018 0.000 0.896 75 L HN 0.200 nan 8.230 nan 0.000 0.432 76 R N 0.375 120.862 120.500 -0.023 0.000 2.081 76 R HA -0.100 4.243 4.340 0.004 0.000 0.235 76 R C 2.315 178.613 176.300 -0.003 0.000 1.131 76 R CA 1.272 57.368 56.100 -0.008 0.000 0.960 76 R CB -0.550 29.748 30.300 -0.003 0.000 0.856 76 R HN 0.401 nan 8.270 nan 0.000 0.436 77 R N 0.181 120.677 120.500 -0.007 0.000 2.152 77 R HA -0.007 4.335 4.340 0.004 0.000 0.232 77 R C 1.914 178.218 176.300 0.008 0.000 1.117 77 R CA 1.098 57.199 56.100 0.002 0.000 0.981 77 R CB -0.215 30.086 30.300 0.001 0.000 0.870 77 R HN 0.140 nan 8.270 nan 0.000 0.451 78 A N 0.167 122.991 122.820 0.007 0.000 2.239 78 A HA 0.141 4.463 4.320 0.004 0.000 0.209 78 A C 1.435 179.023 177.584 0.007 0.000 1.171 78 A CA 0.935 52.979 52.037 0.012 0.000 0.768 78 A CB -0.170 18.840 19.000 0.017 0.000 0.790 78 A HN 0.464 nan 8.150 nan 0.000 0.478 79 G N -1.106 107.697 108.800 0.005 0.000 2.157 79 G HA2 -0.213 3.749 3.960 0.004 0.000 0.248 79 G HA3 -0.213 3.749 3.960 0.004 0.000 0.248 79 G C 0.123 175.024 174.900 0.001 0.000 0.979 79 G CA 0.103 45.205 45.100 0.004 0.000 0.650 79 G HN 0.462 nan 8.290 nan 0.000 0.529 80 I N 1.873 122.443 120.570 0.001 0.000 2.533 80 I HA 0.283 4.455 4.170 0.004 0.000 0.284 80 I C 1.800 177.915 176.117 -0.003 0.000 1.109 80 I CA 1.034 62.333 61.300 -0.001 0.000 1.412 80 I CB 1.195 39.196 38.000 0.002 0.000 1.396 80 I HN 0.287 nan 8.210 nan 0.000 0.543 81 T N 1.808 116.358 114.554 -0.007 0.000 3.003 81 T HA 0.354 4.706 4.350 0.004 0.000 0.261 81 T C 0.705 175.394 174.700 -0.018 0.000 1.003 81 T CA -0.172 61.923 62.100 -0.008 0.000 0.917 81 T CB 0.273 69.137 68.868 -0.007 0.000 1.084 81 T HN 0.575 nan 8.240 nan 0.000 0.522 82 A N 2.978 125.783 122.820 -0.026 0.000 2.466 82 A HA 0.528 4.850 4.320 0.004 0.000 0.238 82 A C -2.279 175.277 177.584 -0.047 0.000 1.074 82 A CA -1.086 50.923 52.037 -0.046 0.000 0.774 82 A CB -0.492 18.476 19.000 -0.054 0.000 1.015 82 A HN 0.289 nan 8.150 nan 0.000 0.498 83 P HA 0.213 nan 4.420 nan 0.000 0.265 83 P C -0.880 176.398 177.300 -0.037 0.000 1.187 83 P CA 0.699 63.760 63.100 -0.065 0.000 0.766 83 P CB 0.226 31.849 31.700 -0.129 0.000 0.820 84 I N 3.028 123.602 120.570 0.007 0.000 2.466 84 I HA 0.326 4.498 4.170 0.004 0.000 0.289 84 I C -0.449 175.696 176.117 0.048 0.000 1.026 84 I CA -1.007 60.313 61.300 0.034 0.000 1.078 84 I CB 1.755 39.771 38.000 0.026 0.000 1.249 84 I HN 0.140 nan 8.210 nan 0.000 0.429 85 L N 7.906 129.163 121.223 0.057 0.000 2.307 85 L HA 0.555 4.897 4.340 0.004 0.000 0.284 85 L C -0.621 176.241 176.870 -0.014 0.000 1.023 85 L CA -0.384 54.445 54.840 -0.019 0.000 0.810 85 L CB 1.737 43.694 42.059 -0.170 0.000 1.231 85 L HN 0.315 nan 8.230 nan 0.000 0.423 86 V N 7.095 127.018 119.914 0.015 0.000 2.432 86 V HA 0.145 4.268 4.120 0.004 0.000 0.271 86 V C 1.166 177.276 176.094 0.027 0.000 1.046 86 V CA -0.100 62.226 62.300 0.044 0.000 0.945 86 V CB 1.067 32.952 31.823 0.103 0.000 0.992 86 V HN 0.841 nan 8.190 nan 0.000 0.471 87 L N 3.949 125.177 121.223 0.008 0.000 2.249 87 L HA 0.262 4.604 4.340 0.004 0.000 0.207 87 L C 1.680 178.588 176.870 0.064 0.000 1.090 87 L CA 0.834 55.664 54.840 -0.016 0.000 0.802 87 L CB -0.240 41.765 42.059 -0.091 0.000 0.947 87 L HN 0.788 nan 8.230 nan 0.000 0.453 88 G N 0.091 108.947 108.800 0.093 0.000 2.588 88 G HA2 0.339 4.301 3.960 0.004 0.000 0.281 88 G HA3 0.339 4.301 3.960 0.004 0.000 0.281 88 G C -2.438 172.546 174.900 0.140 0.000 1.236 88 G CA -0.818 44.346 45.100 0.107 0.000 0.969 88 G HN -0.111 nan 8.290 nan 0.000 0.504 89 P HA 0.268 nan 4.420 nan 0.000 0.272 89 P C -0.694 176.734 177.300 0.212 0.000 1.230 89 P CA -0.179 63.050 63.100 0.216 0.000 0.788 89 P CB 1.320 33.155 31.700 0.226 0.000 0.949 90 S N 1.096 116.947 115.700 0.252 0.000 2.541 90 S HA 0.538 5.011 4.470 0.004 0.000 0.280 90 S C -2.655 172.209 174.600 0.440 0.000 1.112 90 S CA -1.177 57.211 58.200 0.313 0.000 0.925 90 S CB 1.717 65.120 63.200 0.339 0.000 1.067 90 S HN 0.422 nan 8.310 nan 0.000 0.479 91 P HA 0.269 nan 4.420 nan 0.000 0.275 91 P C -2.272 175.127 177.300 0.164 0.000 1.228 91 P CA -1.406 61.823 63.100 0.216 0.000 0.786 91 P CB 0.192 31.952 31.700 0.099 0.000 0.927 92 P HA -0.167 nan 4.420 nan 0.000 0.218 92 P C 1.412 178.502 177.300 -0.349 0.000 1.146 92 P CA 1.574 64.172 63.100 -0.836 0.000 0.813 92 P CB -0.245 30.918 31.700 -0.894 0.000 0.778 93 R N -0.203 120.210 120.500 -0.146 0.000 2.249 93 R HA -0.116 4.226 4.340 0.004 0.000 0.230 93 R C 0.784 177.099 176.300 0.024 0.000 1.121 93 R CA 1.435 57.501 56.100 -0.056 0.000 0.997 93 R CB -1.140 29.143 30.300 -0.027 0.000 0.867 93 R HN 0.086 nan 8.270 nan 0.000 0.465 94 D N 0.960 121.417 120.400 0.097 0.000 2.363 94 D HA -0.021 4.621 4.640 0.004 0.000 0.220 94 D C 1.675 178.107 176.300 0.219 0.000 0.994 94 D CA 0.173 54.279 54.000 0.177 0.000 0.890 94 D CB -0.028 40.927 40.800 0.259 0.000 0.906 94 D HN 0.179 nan 8.370 nan 0.000 0.530 95 I N 1.257 121.950 120.570 0.204 0.000 2.151 95 I HA -0.296 3.877 4.170 0.004 0.000 0.243 95 I C 1.338 177.609 176.117 0.257 0.000 1.080 95 I CA 1.487 62.965 61.300 0.297 0.000 1.339 95 I CB -0.090 38.034 38.000 0.207 0.000 1.039 95 I HN -0.013 nan 8.210 nan 0.000 0.409 96 N N 0.397 119.200 118.700 0.173 0.000 2.171 96 N HA -0.090 4.652 4.740 0.004 0.000 0.184 96 N C 1.893 177.477 175.510 0.124 0.000 1.021 96 N CA 1.202 54.338 53.050 0.143 0.000 0.854 96 N CB -0.515 38.009 38.487 0.062 0.000 0.994 96 N HN 0.247 nan 8.380 nan 0.000 0.426 97 V N 1.937 121.916 119.914 0.108 0.000 2.343 97 V HA -0.180 3.943 4.120 0.004 0.000 0.247 97 V C 2.489 178.652 176.094 0.116 0.000 1.051 97 V CA 1.789 64.146 62.300 0.096 0.000 1.036 97 V CB -0.963 30.911 31.823 0.085 0.000 0.654 97 V HN 0.278 nan 8.190 nan 0.000 0.451 98 A N -0.007 122.905 122.820 0.153 0.000 1.902 98 A HA -0.104 4.218 4.320 0.004 0.000 0.217 98 A C 2.435 180.113 177.584 0.157 0.000 1.181 98 A CA 2.082 54.216 52.037 0.162 0.000 0.623 98 A CB -0.782 18.346 19.000 0.212 0.000 0.818 98 A HN 0.561 nan 8.150 nan 0.000 0.443 99 A N 0.800 123.731 122.820 0.184 0.000 1.877 99 A HA -0.194 4.128 4.320 0.004 0.000 0.216 99 A C 2.008 179.672 177.584 0.133 0.000 1.186 99 A CA 1.757 53.903 52.037 0.181 0.000 0.620 99 A CB -0.684 18.454 19.000 0.230 0.000 0.822 99 A HN 0.783 nan 8.150 nan 0.000 0.443 100 E N -0.609 119.659 120.200 0.113 0.000 2.268 100 E HA -0.139 4.214 4.350 0.004 0.000 0.195 100 E C 0.557 177.197 176.600 0.067 0.000 0.995 100 E CA 1.135 57.583 56.400 0.080 0.000 0.836 100 E CB -0.339 29.398 29.700 0.061 0.000 0.763 100 E HN 0.576 nan 8.360 nan 0.000 0.491 101 N N 1.202 119.946 118.700 0.073 0.000 2.238 101 N HA -0.017 4.725 4.740 0.004 0.000 0.222 101 N C -0.571 174.974 175.510 0.058 0.000 1.133 101 N CA 0.444 53.528 53.050 0.057 0.000 0.854 101 N CB 0.430 38.948 38.487 0.051 0.000 1.041 101 N HN 0.122 nan 8.380 nan 0.000 0.510 102 D N 0.520 120.963 120.400 0.072 0.000 2.772 102 D HA -0.155 4.487 4.640 0.004 0.000 0.233 102 D C -1.054 175.289 176.300 0.071 0.000 1.143 102 D CA 0.452 54.493 54.000 0.068 0.000 0.700 102 D CB -1.138 39.689 40.800 0.046 0.000 1.076 102 D HN -0.055 nan 8.370 nan 0.000 0.430 103 V N 0.123 120.091 119.914 0.091 0.000 2.435 103 V HA 0.802 4.925 4.120 0.004 0.000 0.290 103 V C 0.856 177.028 176.094 0.131 0.000 1.030 103 V CA -0.457 61.899 62.300 0.094 0.000 0.881 103 V CB 1.670 33.544 31.823 0.085 0.000 0.983 103 V HN 0.392 nan 8.190 nan 0.000 0.445 104 A N 5.975 128.872 122.820 0.129 0.000 2.309 104 A HA 0.818 5.140 4.320 0.004 0.000 0.298 104 A C -0.561 177.119 177.584 0.161 0.000 1.165 104 A CA -0.404 51.740 52.037 0.178 0.000 0.821 104 A CB 0.380 19.509 19.000 0.215 0.000 1.102 104 A HN 0.799 nan 8.150 nan 0.000 0.500 105 L N 1.199 122.541 121.223 0.198 0.000 2.330 105 L HA 0.434 4.776 4.340 0.004 0.000 0.271 105 L C 0.280 177.249 176.870 0.165 0.000 1.013 105 L CA -0.737 54.193 54.840 0.150 0.000 0.816 105 L CB 1.958 44.090 42.059 0.122 0.000 1.287 105 L HN 0.637 nan 8.230 nan 0.000 0.435 106 T N 1.952 116.589 114.554 0.138 0.000 2.779 106 T HA 0.359 4.711 4.350 0.004 0.000 0.296 106 T C -0.181 174.536 174.700 0.028 0.000 0.938 106 T CA -0.140 62.075 62.100 0.191 0.000 1.119 106 T CB 0.641 69.639 68.868 0.217 0.000 0.891 106 T HN 0.220 nan 8.240 nan 0.000 0.526 107 V N 5.549 125.473 119.914 0.016 0.000 2.577 107 V HA 0.547 4.669 4.120 0.004 0.000 0.303 107 V C -0.249 175.718 176.094 -0.212 0.000 1.042 107 V CA -0.768 61.330 62.300 -0.337 0.000 0.872 107 V CB 1.341 32.775 31.823 -0.649 0.000 0.998 107 V HN 0.990 nan 8.190 nan 0.000 0.423 108 F N 1.813 121.386 119.950 -0.627 0.000 3.051 108 F HA 0.573 5.102 4.527 0.004 0.000 0.341 108 F C 0.034 175.321 175.800 -0.855 0.000 1.227 108 F CA -0.429 56.962 58.000 -1.014 0.000 1.030 108 F CB 0.024 38.640 39.000 -0.640 0.000 1.381 108 F HN 0.402 nan 8.300 nan 0.000 0.507 112 W N 2.126 123.368 121.300 -0.096 0.000 2.355 112 W HA -0.153 4.509 4.660 0.004 0.000 0.309 112 W C 1.733 178.229 176.519 -0.039 0.000 1.206 112 W CA 2.261 59.557 57.345 -0.081 0.000 1.284 112 W CB -0.005 29.369 29.460 -0.144 0.000 1.145 112 W HN -0.042 nan 8.180 nan 0.000 0.502 113 V N 0.924 121.058 119.914 0.366 0.000 2.343 113 V HA -0.333 3.790 4.120 0.004 0.000 0.247 113 V C 1.996 178.107 176.094 0.029 0.000 1.051 113 V CA 2.312 64.731 62.300 0.198 0.000 1.036 113 V CB -1.077 30.761 31.823 0.025 0.000 0.654 113 V HN 0.101 nan 8.190 nan 0.000 0.451 114 D N -0.208 120.197 120.400 0.007 0.000 2.116 114 D HA -0.172 4.471 4.640 0.004 0.000 0.193 114 D C 2.294 178.571 176.300 -0.039 0.000 0.998 114 D CA 1.244 55.235 54.000 -0.016 0.000 0.836 114 D CB -0.240 40.550 40.800 -0.017 0.000 0.951 114 D HN 0.352 nan 8.370 nan 0.000 0.449 115 E N 0.350 120.489 120.200 -0.102 0.000 2.106 115 E HA -0.064 4.289 4.350 0.004 0.000 0.192 115 E C 2.052 178.538 176.600 -0.190 0.000 0.984 115 E CA 0.779 57.083 56.400 -0.160 0.000 0.806 115 E CB -0.231 29.322 29.700 -0.245 0.000 0.750 115 E HN 0.209 nan 8.360 nan 0.000 0.458 116 A N 1.142 123.794 122.820 -0.280 0.000 1.902 116 A HA -0.100 4.223 4.320 0.004 0.000 0.217 116 A C 1.685 179.355 177.584 0.143 0.000 1.181 116 A CA 0.509 52.426 52.037 -0.200 0.000 0.623 116 A CB -0.520 18.322 19.000 -0.264 0.000 0.818 116 A HN 0.158 nan 8.150 nan 0.000 0.443 120 W N 4.603 125.746 121.300 -0.261 0.000 2.223 120 W HA 0.109 4.771 4.660 0.004 0.000 0.334 120 W C 1.187 177.529 176.519 -0.294 0.000 1.334 120 W CA 0.339 57.426 57.345 -0.431 0.000 1.246 120 W CB 0.650 29.529 29.460 -0.967 0.000 1.184 120 W HN 0.250 nan 8.180 nan 0.000 0.563 121 D N 2.766 122.737 120.400 -0.715 0.000 2.336 121 D HA 0.090 4.732 4.640 0.004 0.000 0.229 121 D C 1.643 177.340 176.300 -1.005 0.000 1.061 121 D CA 0.594 54.203 54.000 -0.653 0.000 0.875 121 D CB -0.369 40.213 40.800 -0.363 0.000 0.904 121 D HN 0.770 nan 8.370 nan 0.000 0.525 122 G N -0.738 106.798 108.800 -2.106 0.000 2.179 122 G HA2 -0.330 3.633 3.960 0.004 0.000 0.260 122 G HA3 -0.330 3.633 3.960 0.004 0.000 0.260 122 G C 1.076 175.195 174.900 -1.300 0.000 0.977 122 G CA 0.593 44.478 45.100 -2.026 0.000 0.641 122 G HN 0.466 nan 8.290 nan 0.000 0.533 123 S N -0.918 114.269 115.700 -0.854 0.000 2.818 123 S HA 0.362 4.834 4.470 0.004 0.000 0.251 123 S C 0.986 175.707 174.600 0.201 0.000 1.083 123 S CA 0.677 58.785 58.200 -0.153 0.000 0.871 123 S CB 0.468 63.580 63.200 -0.146 0.000 0.831 123 S HN 0.560 nan 8.310 nan 0.000 0.470 124 S N 2.667 118.536 115.700 0.282 0.000 2.576 124 S HA 0.429 4.901 4.470 0.004 0.000 0.276 124 S C -0.248 174.675 174.600 0.538 0.000 1.339 124 S CA -0.013 58.423 58.200 0.393 0.000 1.039 124 S CB 0.722 64.120 63.200 0.330 0.000 0.902 124 S HN 0.338 nan 8.310 nan 0.000 0.516 125 T N 3.525 118.283 114.554 0.341 0.000 2.791 125 T HA 0.429 4.782 4.350 0.004 0.000 0.288 125 T C -0.211 174.645 174.700 0.261 0.000 0.999 125 T CA -0.417 61.859 62.100 0.293 0.000 0.952 125 T CB 0.790 69.782 68.868 0.208 0.000 0.938 125 T HN 0.498 nan 8.240 nan 0.000 0.444 129 H N 2.813 122.031 119.070 0.247 0.000 2.495 129 H HA 0.569 5.128 4.556 0.004 0.000 0.348 129 H C -0.702 174.817 175.328 0.317 0.000 1.113 129 H CA -1.008 55.203 56.048 0.272 0.000 1.195 129 H CB 2.438 32.460 29.762 0.433 0.000 1.521 129 H HN 0.606 nan 8.280 nan 0.000 0.509 130 I N 3.046 123.786 120.570 0.285 0.000 2.452 130 I HA -0.069 4.103 4.170 0.004 0.000 0.287 130 I C 0.759 176.693 176.117 -0.306 0.000 1.079 130 I CA -0.099 61.204 61.300 0.006 0.000 1.387 130 I CB 0.156 38.097 38.000 -0.098 0.000 1.404 130 I HN 0.418 nan 8.210 nan 0.000 0.522 131 N N 7.324 125.688 118.700 -0.560 0.000 2.422 131 N HA 0.236 4.979 4.740 0.004 0.000 0.264 131 N C -1.274 173.778 175.510 -0.763 0.000 1.063 131 N CA -0.068 52.376 53.050 -1.010 0.000 0.959 131 N CB 0.576 38.466 38.487 -0.996 0.000 1.087 131 N HN 0.275 nan 8.380 nan 0.000 0.483 132 F N 1.427 121.114 119.950 -0.439 0.000 2.404 132 F HA 0.140 4.669 4.527 0.004 0.000 0.354 132 F C 0.836 176.470 175.800 -0.277 0.000 1.122 132 F CA -0.948 56.921 58.000 -0.219 0.000 1.080 132 F CB 1.013 40.016 39.000 0.005 0.000 1.131 132 F HN 0.348 nan 8.300 nan 0.000 0.471 133 D N 2.150 122.533 120.400 -0.030 0.000 2.352 133 D HA 0.036 4.678 4.640 0.004 0.000 0.245 133 D C 0.663 176.964 176.300 0.001 0.000 1.224 133 D CA 0.069 54.031 54.000 -0.065 0.000 0.879 133 D CB 0.878 41.638 40.800 -0.067 0.000 1.057 133 D HN 0.478 nan 8.370 nan 0.000 0.491 134 S N 1.970 117.634 115.700 -0.061 0.000 2.572 134 S HA 0.393 4.866 4.470 0.004 0.000 0.228 134 S C 1.277 175.841 174.600 -0.060 0.000 0.963 134 S CA 0.128 58.285 58.200 -0.072 0.000 0.939 134 S CB 0.520 63.641 63.200 -0.132 0.000 0.804 134 S HN 0.626 nan 8.310 nan 0.000 0.480 135 G N 0.769 109.573 108.800 0.006 0.000 2.870 135 G HA2 -0.165 3.798 3.960 0.004 0.000 0.216 135 G HA3 -0.165 3.798 3.960 0.004 0.000 0.216 135 G C 0.492 175.524 174.900 0.218 0.000 0.973 135 G CA 0.147 45.316 45.100 0.114 0.000 0.807 135 G HN 0.311 nan 8.290 nan 0.000 0.573 136 M N 1.468 121.135 119.600 0.112 0.000 2.319 136 M HA 0.368 4.850 4.480 0.004 0.000 0.265 136 M C 2.035 178.372 176.300 0.062 0.000 1.068 136 M CA 2.284 57.643 55.300 0.098 0.000 1.118 136 M CB -0.326 32.324 32.600 0.084 0.000 1.395 136 M HN 1.425 nan 8.290 nan 0.000 0.435 137 G N 0.264 109.088 108.800 0.040 0.000 2.155 137 G HA2 -0.375 3.588 3.960 0.004 0.000 0.257 137 G HA3 -0.375 3.588 3.960 0.004 0.000 0.257 137 G C 0.943 175.844 174.900 0.002 0.000 0.983 137 G CA 0.946 46.062 45.100 0.027 0.000 0.676 137 G HN 0.570 nan 8.290 nan 0.000 0.528 138 R N -0.038 120.446 120.500 -0.025 0.000 1.986 138 R HA 0.624 4.966 4.340 0.004 0.000 0.208 138 R C 1.509 177.755 176.300 -0.090 0.000 1.376 138 R CA 0.932 57.008 56.100 -0.041 0.000 1.075 138 R CB 0.068 30.347 30.300 -0.036 0.000 0.925 138 R HN 0.805 nan 8.270 nan 0.000 0.475 139 I N -2.518 117.928 120.570 -0.206 0.000 3.108 139 I HA 0.797 4.969 4.170 0.004 0.000 0.312 139 I C -0.485 175.238 176.117 -0.656 0.000 1.095 139 I CA -0.712 60.319 61.300 -0.447 0.000 1.000 139 I CB 2.319 39.969 38.000 -0.585 0.000 1.229 139 I HN 0.552 nan 8.210 nan 0.000 0.454 140 G N 2.109 110.220 108.800 -1.148 0.000 2.515 140 G HA2 0.030 3.992 3.960 0.004 0.000 0.686 140 G HA3 0.030 3.992 3.960 0.004 0.000 0.686 140 G C -1.074 173.664 174.900 -0.270 0.000 1.274 140 G CA -0.963 43.627 45.100 -0.851 0.000 0.874 140 G HN 0.812 nan 8.290 nan 0.000 0.631 141 I N 0.706 121.159 120.570 -0.196 0.000 2.588 141 I HA 0.254 4.426 4.170 0.004 0.000 0.283 141 I C 1.717 177.960 176.117 0.210 0.000 1.119 141 I CA 0.020 61.327 61.300 0.011 0.000 1.419 141 I CB 1.073 39.014 38.000 -0.099 0.000 1.394 141 I HN 0.675 nan 8.210 nan 0.000 0.562 142 R N 2.965 123.599 120.500 0.223 0.000 2.191 142 R HA 0.179 4.521 4.340 0.004 0.000 0.196 142 R C -0.064 176.471 176.300 0.392 0.000 0.991 142 R CA 0.205 56.458 56.100 0.254 0.000 1.075 142 R CB 0.405 30.793 30.300 0.147 0.000 1.040 142 R HN 0.537 nan 8.270 nan 0.000 0.526 143 E N 0.805 121.179 120.200 0.290 0.000 2.263 143 E HA 0.255 4.608 4.350 0.004 0.000 0.264 143 E C -0.755 175.745 176.600 -0.167 0.000 0.923 143 E CA -0.749 55.709 56.400 0.097 0.000 0.802 143 E CB 1.950 31.654 29.700 0.006 0.000 1.228 143 E HN 0.016 nan 8.360 nan 0.000 0.417 150 F N 2.281 122.166 119.950 -0.108 0.000 2.075 150 F HA 0.364 4.894 4.527 0.004 0.000 0.297 150 F C 1.334 177.069 175.800 -0.108 0.000 1.113 150 F CA 0.748 58.688 58.000 -0.099 0.000 1.218 150 F CB -0.366 38.588 39.000 -0.077 0.000 0.984 150 F HN 0.043 nan 8.300 nan 0.000 0.472 154 L N 1.984 122.975 121.223 -0.388 0.000 2.265 154 L HA 0.085 4.428 4.340 0.004 0.000 0.215 154 L C 2.476 179.167 176.870 -0.297 0.000 1.117 154 L CA 1.598 56.186 54.840 -0.421 0.000 0.782 154 L CB -0.498 41.244 42.059 -0.528 0.000 0.914 154 L HN 0.480 nan 8.230 nan 0.000 0.441 155 E N -0.096 119.970 120.200 -0.222 0.000 2.160 155 E HA -0.180 4.173 4.350 0.004 0.000 0.195 155 E C 2.020 178.533 176.600 -0.144 0.000 0.991 155 E CA 1.060 57.366 56.400 -0.156 0.000 0.810 155 E CB -0.217 29.413 29.700 -0.117 0.000 0.742 155 E HN 0.541 nan 8.360 nan 0.000 0.466 156 G N -0.059 108.651 108.800 -0.150 0.000 2.920 156 G HA2 0.171 4.133 3.960 0.004 0.000 0.208 156 G HA3 0.171 4.133 3.960 0.004 0.000 0.208 156 G C 0.463 175.265 174.900 -0.163 0.000 1.159 156 G CA 0.322 45.356 45.100 -0.110 0.000 0.784 156 G HN 0.203 nan 8.290 nan 0.000 0.535 157 A N 1.064 123.679 122.820 -0.341 0.000 3.258 157 A HA 0.617 4.940 4.320 0.004 0.000 0.318 157 A C -1.169 175.931 177.584 -0.807 0.000 0.990 157 A CA -0.889 50.686 52.037 -0.770 0.000 0.885 157 A CB 1.003 19.468 19.000 -0.893 0.000 1.090 157 A HN 0.060 nan 8.150 nan 0.000 0.479 158 P HA -0.165 nan 4.420 nan 0.000 0.225 158 P C 1.050 178.174 177.300 -0.293 0.000 1.148 158 P CA 0.940 63.869 63.100 -0.286 0.000 0.779 158 P CB -0.295 31.336 31.700 -0.115 0.000 0.780 159 F N -1.412 118.283 119.950 -0.425 0.000 2.748 159 F HA 0.203 4.733 4.527 0.004 0.000 0.299 159 F C 0.744 176.429 175.800 -0.193 0.000 1.154 159 F CA -0.397 57.342 58.000 -0.436 0.000 1.446 159 F CB -1.253 37.048 39.000 -1.164 0.000 1.112 159 F HN -0.295 nan 8.300 nan 0.000 0.584 160 L N 2.931 123.849 121.223 -0.507 0.000 2.275 160 L HA 0.376 4.718 4.340 0.004 0.000 0.288 160 L C -0.314 176.629 176.870 0.122 0.000 1.046 160 L CA -0.604 54.170 54.840 -0.110 0.000 0.805 160 L CB 1.274 43.140 42.059 -0.321 0.000 1.193 160 L HN 0.265 nan 8.230 nan 0.000 0.426 161 E N 3.776 124.129 120.200 0.256 0.000 2.234 161 E HA 0.414 4.767 4.350 0.004 0.000 0.266 161 E C -1.188 175.302 176.600 -0.183 0.000 0.877 161 E CA -1.090 55.377 56.400 0.111 0.000 0.758 161 E CB 2.517 32.240 29.700 0.037 0.000 1.170 161 E HN 0.287 nan 8.360 nan 0.000 0.415 162 L N 2.600 123.574 121.223 -0.416 0.000 2.455 162 L HA 0.106 4.448 4.340 0.004 0.000 0.272 162 L C 0.866 177.484 176.870 -0.419 0.000 1.174 162 L CA 0.863 55.219 54.840 -0.806 0.000 0.869 162 L CB 0.723 42.522 42.059 -0.434 0.000 1.130 162 L HN 0.944 nan 8.230 nan 0.000 0.474 163 E N 2.563 122.482 120.200 -0.468 0.000 2.330 163 E HA 0.322 4.674 4.350 0.004 0.000 0.200 163 E C 0.349 176.700 176.600 -0.415 0.000 0.922 163 E CA 0.483 56.678 56.400 -0.341 0.000 0.935 163 E CB 0.522 30.104 29.700 -0.197 0.000 0.917 163 E HN 0.836 nan 8.360 nan 0.000 0.491 164 G N -0.443 107.958 108.800 -0.665 0.000 2.495 164 G HA2 0.452 4.414 3.960 0.004 0.000 0.294 164 G HA3 0.452 4.414 3.960 0.004 0.000 0.294 164 G C -1.762 173.152 174.900 0.023 0.000 1.397 164 G CA -0.488 44.493 45.100 -0.198 0.000 0.790 164 G HN 0.003 nan 8.290 nan 0.000 0.486 165 V N 0.694 120.760 119.914 0.254 0.000 2.733 165 V HA 0.740 4.863 4.120 0.004 0.000 0.306 165 V C -1.056 175.122 176.094 0.140 0.000 1.084 165 V CA -0.679 61.762 62.300 0.234 0.000 0.905 165 V CB 1.238 33.207 31.823 0.243 0.000 1.010 165 V HN 1.210 nan 8.190 nan 0.000 0.424 166 Y N 1.611 121.818 120.300 -0.156 0.000 2.644 166 Y HA 0.914 5.467 4.550 0.004 0.000 0.338 166 Y C -0.528 175.126 175.900 -0.409 0.000 1.119 166 Y CA -0.889 56.905 58.100 -0.509 0.000 1.060 166 Y CB 1.996 39.843 38.460 -1.022 0.000 1.294 166 Y HN 0.542 nan 8.280 nan 0.000 0.472 167 T N -0.303 113.835 114.554 -0.693 0.000 2.804 167 T HA 0.520 4.872 4.350 0.004 0.000 0.290 167 T C -2.298 172.135 174.700 -0.446 0.000 1.099 167 T CA -0.478 61.202 62.100 -0.700 0.000 1.011 167 T CB 1.267 69.516 68.868 -1.032 0.000 1.291 167 T HN 0.950 nan 8.240 nan 0.000 0.523 168 H N -0.125 118.616 119.070 -0.548 0.000 2.894 168 H HA 0.610 5.168 4.556 0.004 0.000 0.367 168 H C -1.644 173.444 175.328 -0.399 0.000 1.144 168 H CA -0.686 55.141 56.048 -0.367 0.000 1.180 168 H CB 0.680 30.383 29.762 -0.098 0.000 1.758 168 H HN 0.387 nan 8.280 nan 0.000 0.541 169 F N 2.684 122.418 119.950 -0.359 0.000 2.404 169 F HA 0.456 4.985 4.527 0.004 0.000 0.339 169 F C 1.214 176.920 175.800 -0.157 0.000 1.105 169 F CA 0.017 57.951 58.000 -0.111 0.000 1.087 169 F CB 1.729 40.814 39.000 0.143 0.000 1.143 169 F HN 0.754 nan 8.300 nan 0.000 0.491 170 A N 1.116 124.080 122.820 0.240 0.000 2.147 170 A HA 0.083 4.405 4.320 0.004 0.000 0.211 170 A C 1.344 178.999 177.584 0.119 0.000 1.160 170 A CA 1.168 53.290 52.037 0.141 0.000 0.781 170 A CB -0.547 18.536 19.000 0.137 0.000 0.842 170 A HN 0.766 nan 8.150 nan 0.000 0.475 171 T N -4.964 109.728 114.554 0.231 0.000 3.275 171 T HA 0.492 4.844 4.350 0.004 0.000 0.298 171 T C 1.170 175.984 174.700 0.191 0.000 0.988 171 T CA 0.611 62.815 62.100 0.173 0.000 0.936 171 T CB 0.205 69.189 68.868 0.192 0.000 1.159 171 T HN 0.384 nan 8.240 nan 0.000 0.519 172 A N 2.557 125.502 122.820 0.209 0.000 2.225 172 A HA 0.006 4.328 4.320 0.004 0.000 0.215 172 A C 1.865 179.488 177.584 0.065 0.000 1.164 172 A CA 1.319 53.442 52.037 0.143 0.000 0.710 172 A CB -0.492 18.594 19.000 0.144 0.000 0.780 172 A HN 0.687 nan 8.150 nan 0.000 0.473 173 D N -0.548 119.899 120.400 0.077 0.000 2.363 173 D HA 0.064 4.706 4.640 0.004 0.000 0.214 173 D C -0.022 176.316 176.300 0.063 0.000 1.093 173 D CA -0.071 53.963 54.000 0.057 0.000 0.837 173 D CB -0.244 40.605 40.800 0.083 0.000 0.948 173 D HN 0.490 nan 8.370 nan 0.000 0.507 174 E N 0.374 120.619 120.200 0.075 0.000 2.216 174 E HA 0.210 4.563 4.350 0.004 0.000 0.279 174 E C 1.490 178.138 176.600 0.080 0.000 0.997 174 E CA -0.563 55.881 56.400 0.074 0.000 0.817 174 E CB 2.821 32.562 29.700 0.069 0.000 1.096 174 E HN -0.025 nan 8.360 nan 0.000 0.393 175 V N -0.043 119.916 119.914 0.076 0.000 2.295 175 V HA -0.123 3.999 4.120 0.004 0.000 0.246 175 V C 0.958 177.067 176.094 0.025 0.000 1.049 175 V CA 1.243 63.572 62.300 0.048 0.000 1.024 175 V CB -0.254 31.607 31.823 0.062 0.000 0.648 175 V HN 0.580 nan 8.190 nan 0.000 0.447 176 E N 1.933 122.156 120.200 0.038 0.000 2.338 176 E HA 0.142 4.494 4.350 0.004 0.000 0.272 176 E C 0.704 177.343 176.600 0.066 0.000 1.029 176 E CA 0.778 57.200 56.400 0.037 0.000 0.872 176 E CB 1.454 31.177 29.700 0.037 0.000 1.015 176 E HN 0.702 nan 8.360 nan 0.000 0.417 177 T N -0.079 114.508 114.554 0.055 0.000 3.132 177 T HA 0.158 4.510 4.350 0.004 0.000 0.274 177 T C 1.290 176.047 174.700 0.094 0.000 1.011 177 T CA -0.142 61.995 62.100 0.061 0.000 0.899 177 T CB 0.264 69.114 68.868 -0.031 0.000 1.089 177 T HN 0.166 nan 8.240 nan 0.000 0.543 178 S N 0.862 116.619 115.700 0.094 0.000 2.356 178 S HA -0.054 4.418 4.470 0.004 0.000 0.223 178 S C 1.398 176.059 174.600 0.102 0.000 1.032 178 S CA 1.051 59.298 58.200 0.079 0.000 1.005 178 S CB -0.557 62.689 63.200 0.076 0.000 0.867 178 S HN 0.648 nan 8.310 nan 0.000 0.449 179 Y N 0.997 121.332 120.300 0.059 0.000 2.200 179 Y HA -0.125 4.427 4.550 0.004 0.000 0.290 179 Y C 2.042 177.994 175.900 0.086 0.000 1.137 179 Y CA 1.367 59.507 58.100 0.067 0.000 1.163 179 Y CB -0.426 38.081 38.460 0.078 0.000 0.988 179 Y HN 0.283 nan 8.280 nan 0.000 0.518 180 F N 1.186 121.195 119.950 0.099 0.000 2.095 180 F HA -0.170 4.359 4.527 0.004 0.000 0.298 180 F C 1.295 177.024 175.800 -0.119 0.000 1.104 180 F CA 1.424 59.394 58.000 -0.051 0.000 1.232 180 F CB -0.661 38.165 39.000 -0.291 0.000 0.987 180 F HN -0.040 nan 8.300 nan 0.000 0.475 184 Y N 3.133 123.302 120.300 -0.219 0.000 2.097 184 Y HA -0.221 4.331 4.550 0.004 0.000 0.282 184 Y C 1.808 177.664 175.900 -0.072 0.000 1.152 184 Y CA 2.413 60.431 58.100 -0.136 0.000 1.136 184 Y CB -0.031 38.187 38.460 -0.403 0.000 0.975 184 Y HN 0.143 nan 8.280 nan 0.000 0.498 185 N N -0.551 118.059 118.700 -0.150 0.000 2.166 185 N HA -0.146 4.596 4.740 0.004 0.000 0.186 185 N C 1.743 177.087 175.510 -0.278 0.000 1.019 185 N CA 1.897 54.808 53.050 -0.232 0.000 0.856 185 N CB -0.717 37.706 38.487 -0.107 0.000 0.993 185 N HN 0.410 nan 8.380 nan 0.000 0.426 186 T N 0.868 115.286 114.554 -0.226 0.000 2.746 186 T HA -0.103 4.250 4.350 0.004 0.000 0.267 186 T C 1.613 176.100 174.700 -0.355 0.000 1.039 186 T CA 0.646 62.590 62.100 -0.259 0.000 1.142 186 T CB -0.368 68.391 68.868 -0.183 0.000 0.866 186 T HN 0.169 nan 8.240 nan 0.000 0.444 187 F N 1.722 121.404 119.950 -0.447 0.000 2.186 187 F HA 0.074 4.604 4.527 0.004 0.000 0.299 187 F C 1.859 177.310 175.800 -0.582 0.000 1.090 187 F CA 0.742 58.432 58.000 -0.517 0.000 1.307 187 F CB -0.523 38.231 39.000 -0.409 0.000 1.019 187 F HN 0.058 nan 8.300 nan 0.000 0.489 188 L N -0.194 120.655 121.223 -0.623 0.000 2.083 188 L HA -0.204 4.138 4.340 0.004 0.000 0.209 188 L C 2.354 178.821 176.870 -0.671 0.000 1.083 188 L CA 1.535 55.991 54.840 -0.640 0.000 0.752 188 L CB -0.794 40.961 42.059 -0.507 0.000 0.899 188 L HN 0.178 nan 8.230 nan 0.000 0.433 189 E N -0.097 119.689 120.200 -0.689 0.000 2.077 189 E HA -0.250 4.102 4.350 0.004 0.000 0.193 189 E C 2.237 177.984 176.600 -1.423 0.000 0.989 189 E CA 1.153 57.048 56.400 -0.841 0.000 0.800 189 E CB -0.038 29.226 29.700 -0.726 0.000 0.746 189 E HN 0.582 nan 8.360 nan 0.000 0.452 190 Q N 0.323 119.214 119.800 -1.515 0.000 2.119 190 Q HA -0.095 4.248 4.340 0.004 0.000 0.201 190 Q C 2.338 177.583 176.000 -1.258 0.000 0.972 190 Q CA 0.836 55.607 55.803 -1.721 0.000 0.847 190 Q CB -0.015 27.709 28.738 -1.691 0.000 0.903 190 Q HN 0.290 nan 8.270 nan 0.000 0.433 191 L N -0.008 120.525 121.223 -1.151 0.000 2.131 191 L HA -0.177 4.165 4.340 0.004 0.000 0.210 191 L C 2.568 179.165 176.870 -0.456 0.000 1.092 191 L CA 0.855 55.245 54.840 -0.751 0.000 0.759 191 L CB -0.414 41.182 42.059 -0.771 0.000 0.903 191 L HN 0.207 nan 8.230 nan 0.000 0.435 192 S N -0.839 114.558 115.700 -0.505 0.000 2.383 192 S HA -0.164 4.309 4.470 0.004 0.000 0.227 192 S C 1.785 176.274 174.600 -0.185 0.000 1.026 192 S CA 0.902 58.913 58.200 -0.316 0.000 0.981 192 S CB -0.205 62.807 63.200 -0.314 0.000 0.818 192 S HN 0.412 nan 8.310 nan 0.000 0.472 193 W N 1.789 122.904 121.300 -0.307 0.000 2.358 193 W HA 0.161 4.824 4.660 0.004 0.000 0.303 193 W C 1.449 177.797 176.519 -0.285 0.000 1.208 193 W CA -0.252 56.886 57.345 -0.345 0.000 1.274 193 W CB -1.508 27.869 29.460 -0.137 0.000 1.138 193 W HN 0.270 nan 8.180 nan 0.000 0.515 197 F N 1.315 121.306 119.950 0.068 0.000 2.804 197 F HA 0.276 4.805 4.527 0.004 0.000 0.303 197 F C 1.468 177.295 175.800 0.045 0.000 1.154 197 F CA 0.606 58.639 58.000 0.056 0.000 1.401 197 F CB 1.140 40.187 39.000 0.078 0.000 1.106 197 F HN 0.336 nan 8.300 nan 0.000 0.568 198 G N 0.755 109.651 108.800 0.159 0.000 2.137 198 G HA2 -0.259 3.704 3.960 0.004 0.000 0.237 198 G HA3 -0.259 3.704 3.960 0.004 0.000 0.237 198 G C -0.231 174.730 174.900 0.102 0.000 1.002 198 G CA -0.038 45.125 45.100 0.104 0.000 0.702 198 G HN 0.156 nan 8.290 nan 0.000 0.515 199 V N 1.031 121.022 119.914 0.130 0.000 2.347 199 V HA 0.438 4.561 4.120 0.004 0.000 0.280 199 V C 0.184 176.334 176.094 0.094 0.000 1.021 199 V CA -0.782 61.590 62.300 0.120 0.000 0.847 199 V CB 1.701 33.627 31.823 0.172 0.000 0.990 199 V HN 0.360 nan 8.190 nan 0.000 0.444 200 D N 7.871 128.313 120.400 0.070 0.000 2.371 200 D HA 0.243 4.885 4.640 0.004 0.000 0.256 200 D C -1.540 174.804 176.300 0.072 0.000 1.193 200 D CA -1.029 53.008 54.000 0.061 0.000 0.881 200 D CB 1.150 41.981 40.800 0.051 0.000 1.143 200 D HN 0.333 nan 8.370 nan 0.000 0.473 204 V N 5.691 125.562 119.914 -0.072 0.000 2.459 204 V HA 0.607 4.730 4.120 0.004 0.000 0.295 204 V C -0.844 175.232 176.094 -0.031 0.000 1.029 204 V CA -0.543 61.751 62.300 -0.011 0.000 0.874 204 V CB 1.973 33.785 31.823 -0.019 0.000 0.985 204 V HN 0.798 nan 8.190 nan 0.000 0.438 205 H N 0.357 119.356 119.070 -0.118 0.000 2.865 205 H HA 0.709 5.267 4.556 0.004 0.000 0.362 205 H C 0.141 175.412 175.328 -0.096 0.000 1.114 205 H CA -0.139 55.877 56.048 -0.053 0.000 1.208 205 H CB 2.097 31.848 29.762 -0.018 0.000 1.727 205 H HN 0.520 nan 8.280 nan 0.000 0.534 206 T N -0.444 114.141 114.554 0.051 0.000 3.010 206 T HA 0.449 4.802 4.350 0.004 0.000 0.253 206 T C 0.730 175.580 174.700 0.251 0.000 0.939 206 T CA 0.295 62.353 62.100 -0.071 0.000 0.910 206 T CB -0.043 68.779 68.868 -0.078 0.000 1.226 206 T HN 0.797 nan 8.240 nan 0.000 0.508 207 A N 3.074 126.139 122.820 0.410 0.000 2.274 207 A HA 0.706 5.028 4.320 0.004 0.000 0.309 207 A C 0.307 178.107 177.584 0.360 0.000 1.226 207 A CA -0.835 51.498 52.037 0.492 0.000 0.853 207 A CB 0.360 19.623 19.000 0.438 0.000 1.146 207 A HN 0.645 nan 8.150 nan 0.000 0.518 208 N N 1.831 120.751 118.700 0.367 0.000 2.374 208 N HA 0.177 4.920 4.740 0.004 0.000 0.284 208 N C 0.962 176.604 175.510 0.220 0.000 1.280 208 N CA 0.103 53.334 53.050 0.301 0.000 0.963 208 N CB -0.369 38.323 38.487 0.340 0.000 1.141 208 N HN 0.284 nan 8.380 nan 0.000 0.565 209 S N -0.640 115.173 115.700 0.188 0.000 2.359 209 S HA -0.178 4.294 4.470 0.004 0.000 0.223 209 S C 1.923 176.546 174.600 0.038 0.000 1.039 209 S CA 1.771 60.034 58.200 0.104 0.000 1.042 209 S CB -0.990 62.265 63.200 0.093 0.000 0.915 209 S HN 0.749 nan 8.310 nan 0.000 0.439 210 A N 1.630 124.477 122.820 0.045 0.000 1.883 210 A HA 0.019 4.341 4.320 0.004 0.000 0.217 210 A C 2.394 179.865 177.584 -0.189 0.000 1.186 210 A CA 1.990 53.988 52.037 -0.066 0.000 0.624 210 A CB -1.275 17.720 19.000 -0.008 0.000 0.822 210 A HN 0.546 nan 8.150 nan 0.000 0.444 211 A N -1.141 121.653 122.820 -0.042 0.000 1.877 211 A HA -0.098 4.224 4.320 0.004 0.000 0.216 211 A C 2.318 179.900 177.584 -0.004 0.000 1.186 211 A CA 2.377 54.402 52.037 -0.019 0.000 0.620 211 A CB -1.397 17.746 19.000 0.239 0.000 0.822 211 A HN 0.445 nan 8.150 nan 0.000 0.443 212 T N 0.494 115.110 114.554 0.103 0.000 2.720 212 T HA -0.094 4.258 4.350 0.004 0.000 0.268 212 T C 1.634 176.432 174.700 0.164 0.000 1.037 212 T CA 1.540 63.740 62.100 0.167 0.000 1.144 212 T CB -0.351 68.633 68.868 0.194 0.000 0.864 212 T HN 0.363 nan 8.240 nan 0.000 0.444 213 L N -0.259 120.955 121.223 -0.015 0.000 2.554 213 L HA 0.156 4.498 4.340 0.004 0.000 0.226 213 L C 2.568 179.320 176.870 -0.196 0.000 1.137 213 L CA 0.745 55.496 54.840 -0.149 0.000 0.863 213 L CB -0.149 41.711 42.059 -0.331 0.000 0.985 213 L HN 0.130 nan 8.230 nan 0.000 0.451 214 R N -1.393 118.888 120.500 -0.365 0.000 2.243 214 R HA 0.242 4.584 4.340 0.004 0.000 0.193 214 R C -0.034 175.964 176.300 -0.504 0.000 0.933 214 R CA 0.135 55.836 56.100 -0.666 0.000 1.105 214 R CB 0.504 29.931 30.300 -1.456 0.000 1.169 214 R HN 0.049 nan 8.270 nan 0.000 0.599 215 F N 0.831 120.726 119.950 -0.092 0.000 2.522 215 F HA 0.344 4.873 4.527 0.004 0.000 0.324 215 F C 0.292 176.064 175.800 -0.047 0.000 1.077 215 F CA -1.341 56.584 58.000 -0.125 0.000 0.944 215 F CB 1.633 40.475 39.000 -0.263 0.000 1.175 215 F HN -0.201 nan 8.300 nan 0.000 0.468 216 Q N 0.737 120.621 119.800 0.140 0.000 2.227 216 Q HA 0.542 4.884 4.340 0.004 0.000 0.245 216 Q C 0.640 176.637 176.000 -0.005 0.000 0.926 216 Q CA 0.456 56.281 55.803 0.036 0.000 0.895 216 Q CB 1.549 30.284 28.738 -0.005 0.000 1.230 216 Q HN 0.888 nan 8.270 nan 0.000 0.450 217 G N 2.805 111.581 108.800 -0.040 0.000 2.159 217 G HA2 -0.244 3.718 3.960 0.004 0.000 0.256 217 G HA3 -0.244 3.718 3.960 0.004 0.000 0.256 217 G C 0.195 175.058 174.900 -0.061 0.000 0.977 217 G CA 0.595 45.640 45.100 -0.092 0.000 0.652 217 G HN 0.916 nan 8.290 nan 0.000 0.531 218 I N -2.071 118.552 120.570 0.088 0.000 4.240 218 I HA 0.340 4.513 4.170 0.004 0.000 0.331 218 I C 1.848 178.234 176.117 0.449 0.000 1.381 218 I CA 0.880 62.415 61.300 0.391 0.000 1.136 218 I CB -0.290 38.035 38.000 0.542 0.000 1.137 218 I HN 0.059 nan 8.210 nan 0.000 0.411 219 T N -1.704 112.968 114.554 0.197 0.000 2.857 219 T HA 0.120 4.473 4.350 0.004 0.000 0.266 219 T C 1.036 175.939 174.700 0.337 0.000 1.048 219 T CA 0.839 63.081 62.100 0.238 0.000 1.139 219 T CB -0.692 68.243 68.868 0.112 0.000 0.874 219 T HN 0.242 nan 8.240 nan 0.000 0.455 220 F N 2.277 122.314 119.950 0.145 0.000 3.078 220 F HA -0.360 4.169 4.527 0.004 0.000 0.250 220 F C 1.537 177.369 175.800 0.054 0.000 1.463 220 F CA 1.756 59.821 58.000 0.108 0.000 1.788 220 F CB -1.346 37.734 39.000 0.133 0.000 0.886 220 F HN 0.158 nan 8.300 nan 0.000 0.305 221 N N 0.639 119.465 118.700 0.210 0.000 2.373 221 N HA 0.523 5.266 4.740 0.004 0.000 0.181 221 N C -0.541 174.972 175.510 0.006 0.000 1.082 221 N CA 0.525 53.595 53.050 0.032 0.000 0.885 221 N CB 0.685 39.090 38.487 -0.136 0.000 0.977 221 N HN 0.658 nan 8.380 nan 0.000 0.462 222 A N 0.063 122.915 122.820 0.053 0.000 2.599 222 A HA 0.540 4.862 4.320 0.004 0.000 0.294 222 A C -1.275 176.491 177.584 0.304 0.000 1.055 222 A CA -0.798 51.355 52.037 0.193 0.000 0.683 222 A CB 0.653 19.815 19.000 0.270 0.000 1.278 222 A HN -0.033 nan 8.150 nan 0.000 0.412 223 V N -1.176 118.934 119.914 0.326 0.000 2.919 223 V HA 0.867 4.990 4.120 0.004 0.000 0.316 223 V C -0.361 175.936 176.094 0.339 0.000 1.077 223 V CA -1.070 61.417 62.300 0.312 0.000 0.977 223 V CB 1.772 33.750 31.823 0.258 0.000 1.039 223 V HN 0.844 nan 8.190 nan 0.000 0.441 224 R N 3.513 124.154 120.500 0.234 0.000 2.310 224 R HA 0.607 4.949 4.340 0.004 0.000 0.316 224 R C -1.264 175.134 176.300 0.163 0.000 1.004 224 R CA -0.579 55.613 56.100 0.153 0.000 0.900 224 R CB 1.307 31.584 30.300 -0.039 0.000 1.152 224 R HN 0.612 nan 8.270 nan 0.000 0.513 225 I N 2.373 123.024 120.570 0.135 0.000 2.321 225 I HA 0.273 4.445 4.170 0.004 0.000 0.291 225 I C 0.956 177.061 176.117 -0.020 0.000 0.998 225 I CA -0.003 61.338 61.300 0.069 0.000 1.227 225 I CB 1.269 39.285 38.000 0.027 0.000 1.368 225 I HN 0.755 nan 8.210 nan 0.000 0.466 226 G N 5.080 113.882 108.800 0.003 0.000 2.495 226 G HA2 0.060 4.022 3.960 0.004 0.000 0.219 226 G HA3 0.060 4.022 3.960 0.004 0.000 0.219 226 G C 1.115 175.873 174.900 -0.236 0.000 1.875 226 G CA 0.123 45.115 45.100 -0.181 0.000 0.757 226 G HN 0.429 nan 8.290 nan 0.000 0.682 227 I N 2.079 122.663 120.570 0.023 0.000 2.264 227 I HA -0.083 4.089 4.170 0.004 0.000 0.248 227 I C 2.834 178.934 176.117 -0.028 0.000 1.111 227 I CA 1.676 62.989 61.300 0.022 0.000 1.382 227 I CB -0.117 37.797 38.000 -0.144 0.000 1.060 227 I HN 0.218 nan 8.210 nan 0.000 0.418 228 A N -0.466 122.319 122.820 -0.059 0.000 2.016 228 A HA -0.153 4.169 4.320 0.004 0.000 0.217 228 A C 2.396 179.915 177.584 -0.108 0.000 1.162 228 A CA 1.340 53.335 52.037 -0.069 0.000 0.662 228 A CB -0.684 18.279 19.000 -0.061 0.000 0.812 228 A HN 0.552 nan 8.150 nan 0.000 0.450 229 M N -1.318 118.136 119.600 -0.243 0.000 2.159 229 M HA -0.171 4.311 4.480 0.004 0.000 0.263 229 M C 1.308 177.339 176.300 -0.448 0.000 1.063 229 M CA 1.796 56.865 55.300 -0.385 0.000 1.110 229 M CB -0.239 32.003 32.600 -0.597 0.000 1.374 229 M HN 0.460 nan 8.290 nan 0.000 0.411 230 Y N 0.306 120.465 120.300 -0.234 0.000 2.583 230 Y HA 0.256 4.809 4.550 0.004 0.000 0.293 230 Y C 1.641 177.508 175.900 -0.055 0.000 1.157 230 Y CA 0.673 58.623 58.100 -0.251 0.000 1.315 230 Y CB -0.444 37.760 38.460 -0.427 0.000 1.021 230 Y HN 0.530 nan 8.280 nan 0.000 0.536 231 G N 0.234 109.061 108.800 0.044 0.000 2.130 231 G HA2 -0.227 3.735 3.960 0.004 0.000 0.216 231 G HA3 -0.227 3.735 3.960 0.004 0.000 0.216 231 G C -0.401 174.531 174.900 0.053 0.000 0.999 231 G CA -0.074 45.060 45.100 0.057 0.000 0.686 231 G HN 0.254 nan 8.290 nan 0.000 0.515 232 L N 0.128 121.369 121.223 0.031 0.000 2.354 232 L HA 0.752 5.094 4.340 0.004 0.000 0.269 232 L C 0.669 177.516 176.870 -0.039 0.000 1.005 232 L CA -1.043 53.802 54.840 0.008 0.000 0.819 232 L CB 2.098 44.162 42.059 0.008 0.000 1.311 232 L HN 0.142 nan 8.230 nan 0.000 0.423 233 S N 1.250 116.928 115.700 -0.036 0.000 2.548 233 S HA 0.253 4.725 4.470 0.004 0.000 0.277 233 S C -1.613 172.984 174.600 -0.004 0.000 1.315 233 S CA -1.163 57.012 58.200 -0.042 0.000 1.050 233 S CB 1.077 64.249 63.200 -0.047 0.000 0.918 233 S HN 0.384 nan 8.310 nan 0.000 0.497 234 P HA -0.041 nan 4.420 nan 0.000 0.217 234 P C -0.046 177.377 177.300 0.204 0.000 1.148 234 P CA 0.845 64.059 63.100 0.189 0.000 0.828 234 P CB 0.089 31.887 31.700 0.164 0.000 0.783 235 S N -3.610 112.148 115.700 0.096 0.000 2.588 235 S HA 0.290 4.762 4.470 0.004 0.000 0.269 235 S C 0.700 175.316 174.600 0.027 0.000 1.157 235 S CA -0.253 57.994 58.200 0.079 0.000 0.824 235 S CB 1.206 64.451 63.200 0.076 0.000 1.126 235 S HN -0.088 nan 8.310 nan 0.000 0.464 236 V N -0.336 119.591 119.914 0.021 0.000 2.548 236 V HA -0.049 4.073 4.120 0.004 0.000 0.249 236 V C 2.156 178.230 176.094 -0.033 0.000 1.055 236 V CA 2.043 64.337 62.300 -0.010 0.000 1.065 236 V CB -1.354 30.469 31.823 0.001 0.000 0.681 236 V HN 1.027 nan 8.190 nan 0.000 0.462 237 E N 2.172 122.374 120.200 0.003 0.000 2.152 237 E HA -0.176 4.176 4.350 0.004 0.000 0.192 237 E C 2.152 178.778 176.600 0.043 0.000 0.983 237 E CA 1.836 58.252 56.400 0.026 0.000 0.818 237 E CB -0.574 29.167 29.700 0.068 0.000 0.758 237 E HN 0.827 nan 8.360 nan 0.000 0.467 238 I N -1.902 118.690 120.570 0.037 0.000 3.603 238 I HA 0.144 4.316 4.170 0.004 0.000 0.297 238 I C 2.509 178.560 176.117 -0.110 0.000 1.269 238 I CA -0.190 61.160 61.300 0.084 0.000 1.361 238 I CB -0.068 37.965 38.000 0.055 0.000 1.063 238 I HN -0.090 nan 8.210 nan 0.000 0.448 239 R N 2.077 122.475 120.500 -0.169 0.000 2.103 239 R HA -0.115 4.227 4.340 0.004 0.000 0.242 239 R C -0.404 175.700 176.300 -0.327 0.000 1.142 239 R CA 2.256 58.232 56.100 -0.206 0.000 0.960 239 R CB -1.346 28.865 30.300 -0.148 0.000 0.858 239 R HN 0.338 nan 8.270 nan 0.000 0.439 240 P HA -0.142 nan 4.420 nan 0.000 0.221 240 P C 0.221 177.141 177.300 -0.633 0.000 1.145 240 P CA 1.397 64.074 63.100 -0.705 0.000 0.795 240 P CB -0.017 31.026 31.700 -1.094 0.000 0.775 241 F N -2.187 117.699 119.950 -0.107 0.000 2.664 241 F HA 0.204 4.733 4.527 0.004 0.000 0.303 241 F C 0.972 176.662 175.800 -0.184 0.000 1.092 241 F CA -0.672 57.253 58.000 -0.125 0.000 1.305 241 F CB -0.221 38.708 39.000 -0.118 0.000 1.054 241 F HN -0.257 nan 8.300 nan 0.000 0.565 242 L N 3.269 124.409 121.223 -0.138 0.000 2.426 242 L HA 0.093 4.435 4.340 0.004 0.000 0.271 242 L C -0.761 175.926 176.870 -0.306 0.000 1.169 242 L CA -1.412 53.260 54.840 -0.280 0.000 0.836 242 L CB 0.417 42.266 42.059 -0.351 0.000 1.112 242 L HN -0.088 nan 8.230 nan 0.000 0.465 243 P HA -0.097 nan 4.420 nan 0.000 0.219 243 P C -0.236 176.976 177.300 -0.147 0.000 1.150 243 P CA 1.281 64.200 63.100 -0.301 0.000 0.814 243 P CB 0.120 31.492 31.700 -0.547 0.000 0.787 247 E N 3.165 123.423 120.200 0.098 0.000 2.063 247 E HA 0.326 4.679 4.350 0.004 0.000 0.265 247 E C -2.480 174.168 176.600 0.081 0.000 0.919 247 E CA -1.819 54.626 56.400 0.075 0.000 0.756 247 E CB 1.283 31.040 29.700 0.096 0.000 1.120 247 E HN 0.188 nan 8.360 nan 0.000 0.414 248 P HA -0.066 nan 4.420 nan 0.000 0.263 248 P C -0.089 177.309 177.300 0.163 0.000 1.195 248 P CA 0.298 63.483 63.100 0.141 0.000 0.762 248 P CB 1.103 32.916 31.700 0.188 0.000 0.799 249 A N 4.504 127.457 122.820 0.221 0.000 1.997 249 A HA 0.082 4.404 4.320 0.004 0.000 0.212 249 A C 0.777 178.487 177.584 0.210 0.000 1.178 249 A CA 0.585 52.768 52.037 0.244 0.000 0.698 249 A CB -0.422 18.775 19.000 0.327 0.000 0.842 249 A HN 0.534 nan 8.150 nan 0.000 0.458 250 L N 1.294 122.623 121.223 0.177 0.000 2.295 250 L HA 0.576 4.918 4.340 0.004 0.000 0.285 250 L C -0.284 176.553 176.870 -0.055 0.000 1.035 250 L CA -0.345 54.459 54.840 -0.060 0.000 0.806 250 L CB 1.812 43.651 42.059 -0.367 0.000 1.214 250 L HN 0.289 nan 8.230 nan 0.000 0.426 251 S N 4.688 120.316 115.700 -0.121 0.000 2.599 251 S HA 0.778 5.250 4.470 0.004 0.000 0.287 251 S C -1.145 173.148 174.600 -0.511 0.000 1.105 251 S CA -0.874 57.180 58.200 -0.244 0.000 0.899 251 S CB 2.080 65.247 63.200 -0.055 0.000 1.100 251 S HN 0.597 nan 8.310 nan 0.000 0.482 252 L N 2.199 122.936 121.223 -0.809 0.000 2.406 252 L HA 0.635 4.977 4.340 0.004 0.000 0.272 252 L C -1.383 174.803 176.870 -1.141 0.000 0.980 252 L CA -0.084 54.277 54.840 -0.798 0.000 0.831 252 L CB 1.373 43.169 42.059 -0.438 0.000 1.253 252 L HN 0.938 nan 8.230 nan 0.000 0.406 253 H N 2.323 120.893 119.070 -0.833 0.000 2.821 253 H HA 0.698 5.256 4.556 0.004 0.000 0.373 253 H C -0.951 173.810 175.328 -0.944 0.000 1.165 253 H CA -0.608 54.842 56.048 -0.997 0.000 1.154 253 H CB 2.447 31.305 29.762 -1.506 0.000 1.765 253 H HN 0.591 nan 8.280 nan 0.000 0.549 257 A N 3.118 125.943 122.820 0.007 0.000 1.997 257 A HA 0.365 4.688 4.320 0.004 0.000 0.212 257 A C 0.564 178.222 177.584 0.124 0.000 1.178 257 A CA 1.316 53.378 52.037 0.042 0.000 0.698 257 A CB 0.079 19.087 19.000 0.012 0.000 0.842 257 A HN 1.084 nan 8.150 nan 0.000 0.458 258 H N -2.153 116.911 119.070 -0.010 0.000 2.996 258 H HA 0.668 5.227 4.556 0.005 0.000 0.368 258 H C -1.863 173.489 175.328 0.040 0.000 1.185 258 H CA -1.361 54.696 56.048 0.015 0.000 1.160 258 H CB 1.396 31.166 29.762 0.012 0.000 1.820 258 H HN 0.138 nan 8.280 nan 0.000 0.547 259 I N 3.581 123.905 120.570 -0.411 0.000 2.569 259 I HA 0.473 4.645 4.170 0.004 0.000 0.290 259 I C -1.747 174.182 176.117 -0.314 0.000 1.088 259 I CA -0.250 60.906 61.300 -0.239 0.000 1.047 259 I CB 1.276 39.251 38.000 -0.041 0.000 1.237 259 I HN 0.788 nan 8.210 nan 0.000 0.421 260 K N 4.828 125.178 120.400 -0.083 0.000 2.556 260 K HA 0.550 4.873 4.320 0.004 0.000 0.274 260 K C -1.531 175.016 176.600 -0.087 0.000 0.966 260 K CA -0.994 55.266 56.287 -0.046 0.000 0.865 260 K CB 1.429 33.848 32.500 -0.136 0.000 1.444 260 K HN 0.490 nan 8.250 nan 0.000 0.433 261 Q N 1.305 120.887 119.800 -0.364 0.000 2.296 261 Q HA 0.346 4.688 4.340 0.004 0.000 0.257 261 Q C -1.055 174.768 176.000 -0.296 0.000 0.942 261 Q CA -0.871 54.562 55.803 -0.617 0.000 0.939 261 Q CB 1.859 30.079 28.738 -0.863 0.000 1.198 261 Q HN 0.363 nan 8.270 nan 0.000 0.429 262 V N 5.467 125.243 119.914 -0.229 0.000 2.384 262 V HA 0.301 4.423 4.120 0.004 0.000 0.287 262 V C 0.467 176.481 176.094 -0.134 0.000 1.020 262 V CA -0.668 61.555 62.300 -0.128 0.000 0.850 262 V CB 0.808 32.593 31.823 -0.062 0.000 0.987 262 V HN 0.701 nan 8.190 nan 0.000 0.436 266 D N 1.067 121.429 120.400 -0.062 0.000 2.341 266 D HA 0.513 5.156 4.640 0.004 0.000 0.245 266 D C 0.893 177.179 176.300 -0.023 0.000 1.106 266 D CA 0.723 54.702 54.000 -0.036 0.000 0.905 266 D CB 1.519 42.302 40.800 -0.028 0.000 1.202 266 D HN 0.232 nan 8.370 nan 0.000 0.426 267 G N 0.936 109.738 108.800 0.002 0.000 2.448 267 G HA2 0.508 4.470 3.960 0.004 0.000 0.285 267 G HA3 0.508 4.470 3.960 0.004 0.000 0.285 267 G C -0.609 174.335 174.900 0.074 0.000 1.176 267 G CA -0.422 44.699 45.100 0.035 0.000 0.852 267 G HN 0.362 nan 8.290 nan 0.000 0.530 268 I N 1.082 121.733 120.570 0.135 0.000 2.418 268 I HA 0.447 4.620 4.170 0.004 0.000 0.287 268 I C 0.592 176.761 176.117 0.087 0.000 1.008 268 I CA -0.005 61.367 61.300 0.121 0.000 1.104 268 I CB 0.553 38.656 38.000 0.172 0.000 1.264 268 I HN 0.790 nan 8.210 nan 0.000 0.438 269 S N 4.550 120.252 115.700 0.003 0.000 3.795 269 S HA -0.209 4.263 4.470 0.004 0.000 0.639 269 S C -0.589 173.988 174.600 -0.039 0.000 2.014 269 S CA -0.033 58.114 58.200 -0.088 0.000 2.183 269 S CB -0.532 62.664 63.200 -0.008 0.000 0.328 269 S HN 0.400 nan 8.310 nan 0.000 1.794 270 Y N 2.802 123.161 120.300 0.099 0.000 2.610 270 Y HA 0.180 4.731 4.550 0.003 0.000 0.332 270 Y C 1.614 177.560 175.900 0.077 0.000 1.201 270 Y CA 1.081 59.232 58.100 0.085 0.000 1.465 270 Y CB -0.297 38.219 38.460 0.092 0.000 1.283 270 Y HN 0.768 nan 8.280 nan 0.000 0.563 271 N N -1.121 117.728 118.700 0.250 0.000 2.741 271 N HA -0.224 4.518 4.740 0.004 0.000 0.251 271 N C -0.455 175.124 175.510 0.116 0.000 1.112 271 N CA 0.537 53.677 53.050 0.151 0.000 0.750 271 N CB -1.460 37.104 38.487 0.128 0.000 1.119 271 N HN 0.389 nan 8.380 nan 0.000 0.561 272 V N -1.554 118.428 119.914 0.113 0.000 5.257 272 V HA -0.333 3.790 4.120 0.004 0.000 0.265 272 V C 1.951 178.099 176.094 0.091 0.000 0.646 272 V CA 1.948 64.301 62.300 0.088 0.000 0.650 272 V CB -2.546 29.311 31.823 0.056 0.000 0.424 272 V HN 0.753 nan 8.190 nan 0.000 0.862 273 T N -3.443 111.187 114.554 0.126 0.000 3.055 273 T HA 0.002 4.354 4.350 0.004 0.000 0.265 273 T C 0.259 175.062 174.700 0.172 0.000 1.111 273 T CA 1.219 63.397 62.100 0.129 0.000 1.118 273 T CB 0.090 69.041 68.868 0.139 0.000 0.909 273 T HN 0.801 nan 8.240 nan 0.000 0.501 274 Y N 1.239 121.565 120.300 0.042 0.000 2.409 274 Y HA 0.648 5.201 4.550 0.004 0.000 0.343 274 Y C -0.463 175.443 175.900 0.010 0.000 0.973 274 Y CA -1.636 56.482 58.100 0.029 0.000 1.064 274 Y CB 1.428 39.911 38.460 0.038 0.000 1.207 274 Y HN -0.060 nan 8.280 nan 0.000 0.452 275 R N 2.919 123.074 120.500 -0.576 0.000 2.686 275 R HA 0.407 4.749 4.340 0.004 0.000 0.286 275 R C -0.293 175.564 176.300 -0.739 0.000 0.969 275 R CA -0.830 55.007 56.100 -0.439 0.000 0.898 275 R CB 1.915 32.074 30.300 -0.236 0.000 1.183 275 R HN 0.852 nan 8.270 nan 0.000 0.456 279 E N 0.778 120.926 120.200 -0.086 0.000 2.328 279 E HA 0.272 4.625 4.350 0.004 0.000 0.265 279 E C -0.570 175.930 176.600 -0.167 0.000 1.057 279 E CA 0.077 56.390 56.400 -0.144 0.000 0.916 279 E CB 0.226 29.828 29.700 -0.163 0.000 0.993 279 E HN 0.435 nan 8.360 nan 0.000 0.446 280 E N 3.658 123.744 120.200 -0.191 0.000 2.212 280 E HA 0.188 4.541 4.350 0.004 0.000 0.268 280 E C -1.212 175.292 176.600 -0.159 0.000 0.902 280 E CA -0.821 55.505 56.400 -0.124 0.000 0.779 280 E CB 1.032 30.594 29.700 -0.230 0.000 1.172 280 E HN 0.460 nan 8.360 nan 0.000 0.409 281 W N 3.634 125.001 121.300 0.112 0.000 2.446 281 W HA 0.165 4.827 4.660 0.004 0.000 0.316 281 W C -0.306 176.275 176.519 0.103 0.000 1.376 281 W CA -0.347 57.045 57.345 0.078 0.000 1.300 281 W CB 0.408 29.907 29.460 0.064 0.000 1.351 281 W HN 0.183 nan 8.180 nan 0.000 0.530 282 I N 4.232 124.941 120.570 0.232 0.000 2.382 282 I HA 0.442 4.614 4.170 0.004 0.000 0.286 282 I C 0.299 176.475 176.117 0.098 0.000 1.002 282 I CA -1.193 60.193 61.300 0.144 0.000 1.135 282 I CB 0.460 38.503 38.000 0.070 0.000 1.288 282 I HN 0.414 nan 8.210 nan 0.000 0.448 283 A N 5.098 127.970 122.820 0.087 0.000 2.306 283 A HA 0.863 5.185 4.320 0.004 0.000 0.330 283 A C -0.041 177.553 177.584 0.017 0.000 1.146 283 A CA -0.345 51.709 52.037 0.029 0.000 0.827 283 A CB 0.902 19.912 19.000 0.018 0.000 1.178 283 A HN 0.660 nan 8.150 nan 0.000 0.490 284 T N 1.083 115.636 114.554 -0.001 0.000 2.841 284 T HA 0.596 4.948 4.350 0.004 0.000 0.283 284 T C -0.298 174.329 174.700 -0.121 0.000 1.000 284 T CA -0.344 61.737 62.100 -0.032 0.000 0.977 284 T CB 1.257 70.153 68.868 0.047 0.000 0.979 284 T HN 1.259 nan 8.240 nan 0.000 0.446 285 V N -0.297 119.437 119.914 -0.301 0.000 2.864 285 V HA 0.943 5.065 4.120 0.004 0.000 0.314 285 V C 0.147 176.034 176.094 -0.345 0.000 1.073 285 V CA -1.475 60.599 62.300 -0.376 0.000 0.956 285 V CB 1.532 32.980 31.823 -0.625 0.000 1.023 285 V HN 0.992 nan 8.190 nan 0.000 0.435 286 A N 4.684 127.376 122.820 -0.213 0.000 3.091 286 A HA 0.726 5.049 4.320 0.004 0.000 0.264 286 A C -0.179 177.317 177.584 -0.146 0.000 1.673 286 A CA -0.037 51.921 52.037 -0.131 0.000 1.362 286 A CB -1.086 17.890 19.000 -0.040 0.000 1.137 286 A HN 1.098 nan 8.150 nan 0.000 0.617 287 I N 0.010 120.449 120.570 -0.220 0.000 2.775 287 I HA 0.688 4.861 4.170 0.004 0.000 0.295 287 I C 0.010 176.156 176.117 0.048 0.000 1.287 287 I CA -0.357 60.879 61.300 -0.107 0.000 1.029 287 I CB 2.234 40.133 38.000 -0.168 0.000 1.282 287 I HN 0.487 nan 8.210 nan 0.000 0.426 288 G N 3.686 112.572 108.800 0.143 0.000 2.815 288 G HA2 0.218 4.180 3.960 0.004 0.000 0.305 288 G HA3 0.218 4.180 3.960 0.004 0.000 0.305 288 G C -0.565 174.477 174.900 0.237 0.000 1.277 288 G CA 0.016 45.244 45.100 0.215 0.000 0.795 288 G HN 0.691 nan 8.290 nan 0.000 0.528 289 Y N -1.059 119.382 120.300 0.235 0.000 2.373 289 Y HA 0.339 4.891 4.550 0.004 0.000 0.293 289 Y C 2.559 178.539 175.900 0.133 0.000 1.129 289 Y CA 1.313 59.514 58.100 0.169 0.000 1.226 289 Y CB -0.853 37.676 38.460 0.115 0.000 1.000 289 Y HN 0.393 nan 8.280 nan 0.000 0.549 290 A N 0.774 123.610 122.820 0.026 0.000 2.125 290 A HA -0.146 4.176 4.320 0.004 0.000 0.219 290 A C 1.527 179.185 177.584 0.123 0.000 1.156 290 A CA 1.677 53.767 52.037 0.089 0.000 0.671 290 A CB -0.664 18.326 19.000 -0.016 0.000 0.794 290 A HN 0.576 nan 8.150 nan 0.000 0.459 291 D N -1.522 118.959 120.400 0.135 0.000 2.339 291 D HA 0.238 4.881 4.640 0.004 0.000 0.217 291 D C 1.340 177.751 176.300 0.184 0.000 1.050 291 D CA 0.989 55.079 54.000 0.149 0.000 0.856 291 D CB 0.316 41.191 40.800 0.126 0.000 0.922 291 D HN 0.583 nan 8.370 nan 0.000 0.518 292 G N 0.900 109.825 108.800 0.208 0.000 2.175 292 G HA2 -0.232 3.730 3.960 0.004 0.000 0.244 292 G HA3 -0.232 3.730 3.960 0.004 0.000 0.244 292 G C -0.079 174.935 174.900 0.191 0.000 0.982 292 G CA -0.252 44.953 45.100 0.176 0.000 0.641 292 G HN 0.346 nan 8.290 nan 0.000 0.527 293 W N 3.295 124.642 121.300 0.080 0.000 2.360 293 W HA 0.615 5.277 4.660 0.003 0.000 0.344 293 W C 0.097 176.677 176.519 0.101 0.000 1.025 293 W CA -0.569 56.811 57.345 0.058 0.000 1.480 293 W CB -0.212 29.307 29.460 0.100 0.000 1.350 293 W HN 0.087 nan 8.180 nan 0.000 0.382 294 L N 5.143 126.251 121.223 -0.192 0.000 2.456 294 L HA 0.273 4.615 4.340 0.004 0.000 0.257 294 L C 1.863 178.691 176.870 -0.071 0.000 1.162 294 L CA -0.557 54.249 54.840 -0.057 0.000 0.808 294 L CB 0.629 42.615 42.059 -0.121 0.000 1.136 294 L HN 0.368 nan 8.230 nan 0.000 0.466 295 R N 0.461 120.961 120.500 -0.000 0.000 2.120 295 R HA -0.154 4.188 4.340 0.004 0.000 0.234 295 R C 2.039 178.327 176.300 -0.019 0.000 1.123 295 R CA 1.461 57.577 56.100 0.026 0.000 0.975 295 R CB -0.310 29.980 30.300 -0.016 0.000 0.866 295 R HN 0.552 nan 8.270 nan 0.000 0.446 296 R N 0.782 121.240 120.500 -0.070 0.000 2.341 296 R HA -0.086 4.256 4.340 0.004 0.000 0.213 296 R C 1.311 177.613 176.300 0.004 0.000 1.082 296 R CA 1.083 57.153 56.100 -0.051 0.000 1.017 296 R CB -0.343 29.902 30.300 -0.092 0.000 0.860 296 R HN 0.247 nan 8.270 nan 0.000 0.473 297 L N 1.149 122.295 121.223 -0.129 0.000 2.591 297 L HA 0.070 4.412 4.340 0.004 0.000 0.228 297 L C 1.042 177.878 176.870 -0.056 0.000 1.133 297 L CA -0.074 54.641 54.840 -0.207 0.000 0.880 297 L CB -0.088 41.516 42.059 -0.758 0.000 1.033 297 L HN 0.331 nan 8.230 nan 0.000 0.450 298 Q N 0.489 120.312 119.800 0.037 0.000 2.283 298 Q HA 0.090 4.432 4.340 0.004 0.000 0.301 298 Q C 1.198 177.287 176.000 0.149 0.000 1.063 298 Q CA 1.111 56.953 55.803 0.066 0.000 0.952 298 Q CB 0.407 29.200 28.738 0.091 0.000 1.166 298 Q HN 0.377 nan 8.270 nan 0.000 0.381 299 G N 3.467 112.310 108.800 0.071 0.000 2.217 299 G HA2 -0.332 3.631 3.960 0.004 0.000 0.246 299 G HA3 -0.332 3.631 3.960 0.004 0.000 0.246 299 G C -0.199 174.666 174.900 -0.058 0.000 0.990 299 G CA 0.019 45.185 45.100 0.109 0.000 0.627 299 G HN 0.662 nan 8.290 nan 0.000 0.522 300 F N 2.481 122.092 119.950 -0.564 0.000 2.496 300 F HA 0.542 5.072 4.527 0.004 0.000 0.344 300 F C 0.666 176.259 175.800 -0.344 0.000 1.155 300 F CA -0.297 57.191 58.000 -0.854 0.000 1.302 300 F CB 0.615 39.026 39.000 -0.980 0.000 1.159 300 F HN 0.190 nan 8.300 nan 0.000 0.595 301 E N 4.447 123.996 120.200 -1.084 0.000 2.134 301 E HA 0.419 4.772 4.350 0.004 0.000 0.278 301 E C -0.617 175.558 176.600 -0.708 0.000 0.959 301 E CA -0.823 55.169 56.400 -0.681 0.000 0.783 301 E CB 1.632 31.035 29.700 -0.495 0.000 1.095 301 E HN 0.535 nan 8.360 nan 0.000 0.399 302 V N 0.973 120.723 119.914 -0.274 0.000 3.336 302 V HA 0.520 4.643 4.120 0.004 0.000 0.314 302 V C -0.121 175.901 176.094 -0.120 0.000 1.088 302 V CA -0.991 61.238 62.300 -0.118 0.000 1.033 302 V CB 0.775 32.607 31.823 0.015 0.000 1.181 302 V HN 0.510 nan 8.190 nan 0.000 0.449 303 L N 1.180 122.355 121.223 -0.080 0.000 2.305 303 L HA 0.665 5.008 4.340 0.004 0.000 0.284 303 L C -1.044 175.798 176.870 -0.047 0.000 1.013 303 L CA -0.568 54.232 54.840 -0.066 0.000 0.819 303 L CB 1.809 43.838 42.059 -0.050 0.000 1.227 303 L HN 0.529 nan 8.230 nan 0.000 0.417 304 V N 3.193 123.078 119.914 -0.048 0.000 2.482 304 V HA 0.318 4.440 4.120 0.004 0.000 0.295 304 V C -0.159 175.909 176.094 -0.044 0.000 1.026 304 V CA -0.845 61.430 62.300 -0.042 0.000 0.856 304 V CB 1.486 33.282 31.823 -0.045 0.000 1.001 304 V HN 0.857 nan 8.190 nan 0.000 0.424 305 N N 3.592 122.271 118.700 -0.036 0.000 2.727 305 N HA -0.177 4.565 4.740 0.004 0.000 0.249 305 N C 0.595 176.086 175.510 -0.030 0.000 1.048 305 N CA 1.770 54.800 53.050 -0.034 0.000 0.714 305 N CB -0.900 37.559 38.487 -0.047 0.000 0.959 305 N HN 1.721 nan 8.380 nan 0.000 0.544 309 V N -0.209 119.623 119.914 -0.136 0.000 2.709 309 V HA 0.795 4.917 4.120 0.004 0.000 0.308 309 V C -2.484 173.542 176.094 -0.115 0.000 1.062 309 V CA -2.339 59.891 62.300 -0.117 0.000 0.901 309 V CB 2.686 34.457 31.823 -0.086 0.000 1.003 309 V HN 0.482 nan 8.190 nan 0.000 0.425 310 P HA 0.457 nan 4.420 nan 0.000 0.284 310 P C -0.268 177.001 177.300 -0.051 0.000 1.253 310 P CA -0.313 62.735 63.100 -0.088 0.000 0.800 310 P CB 1.354 33.031 31.700 -0.040 0.000 0.961 311 I N 2.978 123.506 120.570 -0.071 0.000 2.517 311 I HA 0.084 4.257 4.170 0.004 0.000 0.285 311 I C 0.784 176.851 176.117 -0.084 0.000 1.106 311 I CA -0.160 61.105 61.300 -0.059 0.000 1.402 311 I CB 0.617 38.509 38.000 -0.180 0.000 1.399 311 I HN 0.161 nan 8.210 nan 0.000 0.535 312 V N 3.491 123.325 119.914 -0.134 0.000 2.680 312 V HA 1.014 5.136 4.120 0.004 0.000 0.309 312 V C 0.222 176.204 176.094 -0.186 0.000 1.052 312 V CA -0.251 61.822 62.300 -0.378 0.000 0.908 312 V CB 0.948 32.144 31.823 -1.046 0.000 1.001 312 V HN 1.095 nan 8.190 nan 0.000 0.431 313 G N 3.003 111.768 108.800 -0.059 0.000 2.846 313 G HA2 -0.125 3.838 3.960 0.004 0.000 0.660 313 G HA3 -0.125 3.838 3.960 0.004 0.000 0.660 313 G C -0.307 174.665 174.900 0.120 0.000 1.464 313 G CA -0.544 44.617 45.100 0.102 0.000 0.891 313 G HN 1.090 nan 8.290 nan 0.000 0.552 314 R N -0.739 119.857 120.500 0.161 0.000 2.585 314 R HA 0.232 4.574 4.340 0.004 0.000 0.275 314 R C 0.840 177.281 176.300 0.235 0.000 1.018 314 R CA -0.272 55.950 56.100 0.203 0.000 1.072 314 R CB 0.401 30.869 30.300 0.279 0.000 0.953 314 R HN 0.545 nan 8.270 nan 0.000 0.419 315 V N 3.539 123.608 119.914 0.259 0.000 2.637 315 V HA 0.051 4.174 4.120 0.004 0.000 0.296 315 V C 1.280 177.631 176.094 0.429 0.000 1.046 315 V CA 0.064 62.571 62.300 0.345 0.000 1.066 315 V CB 1.116 33.143 31.823 0.341 0.000 0.968 315 V HN 0.933 nan 8.190 nan 0.000 0.483 316 T N 1.839 116.602 114.554 0.349 0.000 2.893 316 T HA 0.392 4.744 4.350 0.004 0.000 0.279 316 T C 1.101 175.732 174.700 -0.115 0.000 0.991 316 T CA -0.481 61.799 62.100 0.299 0.000 0.950 316 T CB 1.134 70.134 68.868 0.221 0.000 1.223 316 T HN 0.501 nan 8.240 nan 0.000 0.585 317 M N 0.396 119.734 119.600 -0.437 0.000 2.159 317 M HA -0.082 4.400 4.480 0.004 0.000 0.263 317 M C 0.320 176.357 176.300 -0.438 0.000 1.063 317 M CA 1.985 56.672 55.300 -1.021 0.000 1.110 317 M CB -0.157 32.140 32.600 -0.504 0.000 1.374 317 M HN 0.659 nan 8.290 nan 0.000 0.411 318 D N -1.015 119.283 120.400 -0.170 0.000 2.520 318 D HA 0.181 4.823 4.640 0.004 0.000 0.223 318 D C -0.298 175.979 176.300 -0.037 0.000 1.186 318 D CA 0.114 54.072 54.000 -0.070 0.000 0.821 318 D CB 0.652 41.428 40.800 -0.040 0.000 1.072 318 D HN 0.438 nan 8.370 nan 0.000 0.518 319 Q N 0.131 119.927 119.800 -0.007 0.000 2.418 319 Q HA 0.557 4.899 4.340 0.004 0.000 0.282 319 Q C -1.228 174.835 176.000 0.106 0.000 1.044 319 Q CA -0.977 54.808 55.803 -0.030 0.000 0.813 319 Q CB 2.867 31.585 28.738 -0.035 0.000 1.428 319 Q HN 0.097 nan 8.270 nan 0.000 0.402 320 F N -1.392 118.573 119.950 0.025 0.000 2.664 320 F HA 0.862 5.392 4.527 0.004 0.000 0.317 320 F C -1.464 174.348 175.800 0.020 0.000 1.108 320 F CA -1.374 56.655 58.000 0.049 0.000 0.957 320 F CB 1.336 40.402 39.000 0.110 0.000 1.365 320 F HN 0.358 nan 8.300 nan 0.000 0.475 321 M N 2.432 122.257 119.600 0.375 0.000 2.508 321 M HA 0.646 5.129 4.480 0.004 0.000 0.327 321 M C -1.114 175.331 176.300 0.242 0.000 1.160 321 M CA -0.475 54.947 55.300 0.202 0.000 0.980 321 M CB 2.154 34.812 32.600 0.098 0.000 1.693 321 M HN 0.554 nan 8.290 nan 0.000 0.452 322 I N 0.390 121.052 120.570 0.154 0.000 2.582 322 I HA 0.306 4.478 4.170 0.004 0.000 0.292 322 I C -0.698 175.495 176.117 0.128 0.000 1.066 322 I CA -0.714 60.666 61.300 0.133 0.000 1.053 322 I CB 2.012 40.098 38.000 0.143 0.000 1.241 322 I HN 0.635 nan 8.210 nan 0.000 0.421 323 H N 6.808 125.866 119.070 -0.020 0.000 2.705 323 H HA 0.488 5.046 4.556 0.004 0.000 0.291 323 H C -1.320 174.040 175.328 0.053 0.000 1.085 323 H CA -0.651 55.410 56.048 0.021 0.000 1.357 323 H CB 0.775 30.536 29.762 -0.002 0.000 1.419 323 H HN 0.450 nan 8.280 nan 0.000 0.462 324 L N 7.575 128.908 121.223 0.183 0.000 2.343 324 L HA 0.245 4.587 4.340 0.004 0.000 0.275 324 L C -1.231 175.665 176.870 0.043 0.000 1.056 324 L CA -2.146 52.715 54.840 0.036 0.000 0.804 324 L CB 1.794 43.888 42.059 0.059 0.000 1.203 324 L HN 0.621 nan 8.230 nan 0.000 0.440 325 P HA -0.067 nan 4.420 nan 0.000 0.219 325 P C 0.145 177.514 177.300 0.115 0.000 1.150 325 P CA 0.697 63.806 63.100 0.015 0.000 0.814 325 P CB 0.119 31.795 31.700 -0.041 0.000 0.787 326 C N -2.668 116.607 119.300 -0.041 0.000 3.285 326 C HA 0.617 5.080 4.460 0.004 0.000 0.320 326 C C 0.096 174.643 174.990 -0.737 0.000 1.411 326 C CA -1.599 57.242 59.018 -0.294 0.000 1.429 326 C CB 1.129 28.748 27.740 -0.202 0.000 1.812 326 C HN 0.128 nan 8.230 nan 0.000 0.454 327 E N 0.582 119.966 120.200 -1.360 0.000 2.392 327 E HA 0.453 4.806 4.350 0.004 0.000 0.264 327 E C -0.145 176.095 176.600 -0.600 0.000 1.024 327 E CA -0.138 55.440 56.400 -1.370 0.000 0.903 327 E CB 0.807 29.582 29.700 -1.543 0.000 0.963 327 E HN 0.890 nan 8.360 nan 0.000 0.432 328 V N 1.424 121.092 119.914 -0.410 0.000 3.001 328 V HA 0.667 4.789 4.120 0.004 0.000 0.314 328 V C -2.546 173.442 176.094 -0.177 0.000 1.099 328 V CA -2.258 59.903 62.300 -0.233 0.000 0.989 328 V CB 1.244 32.974 31.823 -0.155 0.000 1.040 328 V HN 0.660 nan 8.190 nan 0.000 0.434 329 P HA 0.352 nan 4.420 nan 0.000 0.272 329 P C -0.340 176.932 177.300 -0.047 0.000 1.230 329 P CA -0.425 62.629 63.100 -0.075 0.000 0.788 329 P CB 0.485 32.152 31.700 -0.056 0.000 0.949 330 L N 0.730 121.941 121.223 -0.020 0.000 2.490 330 L HA 0.255 4.598 4.340 0.004 0.000 0.274 330 L C 1.771 178.642 176.870 0.001 0.000 1.201 330 L CA 1.062 55.904 54.840 0.004 0.000 0.869 330 L CB -0.745 41.331 42.059 0.029 0.000 1.123 330 L HN 0.869 nan 8.230 nan 0.000 0.484 331 G N 1.464 110.270 108.800 0.009 0.000 2.194 331 G HA2 -0.253 3.709 3.960 0.004 0.000 0.236 331 G HA3 -0.253 3.709 3.960 0.004 0.000 0.236 331 G C 0.461 175.373 174.900 0.020 0.000 0.987 331 G CA 0.144 45.255 45.100 0.018 0.000 0.635 331 G HN 0.591 nan 8.290 nan 0.000 0.520 335 T N 5.362 119.880 114.554 -0.061 0.000 2.771 335 T HA 0.574 4.926 4.350 0.004 0.000 0.281 335 T C 0.433 175.029 174.700 -0.172 0.000 0.982 335 T CA -0.180 61.868 62.100 -0.086 0.000 0.978 335 T CB 1.613 70.507 68.868 0.044 0.000 0.930 335 T HN 0.414 nan 8.240 nan 0.000 0.447 336 L N 3.458 124.494 121.223 -0.311 0.000 2.286 336 L HA 0.491 4.833 4.340 0.004 0.000 0.203 336 L C 0.368 177.187 176.870 -0.084 0.000 1.068 336 L CA 1.060 55.733 54.840 -0.278 0.000 0.811 336 L CB 0.078 41.697 42.059 -0.732 0.000 0.989 336 L HN 0.587 nan 8.230 nan 0.000 0.467 337 I N -0.934 119.493 120.570 -0.238 0.000 2.499 337 I HA 0.627 4.800 4.170 0.004 0.000 0.288 337 I C 0.163 176.094 176.117 -0.310 0.000 1.048 337 I CA -0.429 60.737 61.300 -0.222 0.000 1.062 337 I CB 1.613 39.515 38.000 -0.163 0.000 1.238 337 I HN 0.182 nan 8.210 nan 0.000 0.426 338 G N 4.833 113.434 108.800 -0.333 0.000 2.315 338 G HA2 0.023 3.986 3.960 0.004 0.000 0.296 338 G HA3 0.023 3.986 3.960 0.004 0.000 0.296 338 G C -1.676 173.242 174.900 0.029 0.000 1.289 338 G CA -0.996 44.056 45.100 -0.081 0.000 0.996 338 G HN 0.699 nan 8.290 nan 0.000 0.487 339 R N 0.152 120.826 120.500 0.291 0.000 2.532 339 R HA 0.684 5.027 4.340 0.004 0.000 0.295 339 R C -0.808 175.580 176.300 0.147 0.000 0.968 339 R CA -0.513 55.756 56.100 0.282 0.000 0.916 339 R CB 1.116 31.588 30.300 0.286 0.000 1.124 339 R HN 0.555 nan 8.270 nan 0.000 0.463 340 Q N 2.588 122.446 119.800 0.097 0.000 2.294 340 Q HA 0.284 4.626 4.340 0.004 0.000 0.264 340 Q C -0.022 176.003 176.000 0.042 0.000 0.992 340 Q CA -0.058 55.777 55.803 0.054 0.000 0.747 340 Q CB 2.208 30.963 28.738 0.027 0.000 1.262 340 Q HN 1.044 nan 8.270 nan 0.000 0.452 341 G N 3.206 112.027 108.800 0.034 0.000 2.596 341 G HA2 -0.349 3.613 3.960 0.004 0.000 0.304 341 G HA3 -0.349 3.613 3.960 0.004 0.000 0.304 341 G C 0.172 175.090 174.900 0.031 0.000 1.189 341 G CA 0.531 45.645 45.100 0.023 0.000 0.986 341 G HN 0.697 nan 8.290 nan 0.000 0.548 342 D N 2.402 122.816 120.400 0.023 0.000 2.328 342 D HA 0.221 4.863 4.640 0.004 0.000 0.226 342 D C 0.629 176.955 176.300 0.044 0.000 1.066 342 D CA 0.601 54.617 54.000 0.026 0.000 0.861 342 D CB 0.277 41.085 40.800 0.013 0.000 0.912 342 D HN 0.421 nan 8.370 nan 0.000 0.521 343 E N 0.310 120.543 120.200 0.055 0.000 2.179 343 E HA 0.297 4.650 4.350 0.004 0.000 0.275 343 E C -1.018 175.669 176.600 0.145 0.000 0.945 343 E CA -0.745 55.696 56.400 0.067 0.000 0.792 343 E CB 2.350 32.060 29.700 0.018 0.000 1.125 343 E HN 0.119 nan 8.360 nan 0.000 0.397 344 Y N 2.105 122.407 120.300 0.003 0.000 2.386 344 Y HA 0.428 4.980 4.550 0.004 0.000 0.334 344 Y C -1.043 174.873 175.900 0.027 0.000 1.002 344 Y CA -0.694 57.416 58.100 0.016 0.000 1.068 344 Y CB 1.018 39.489 38.460 0.018 0.000 1.203 344 Y HN 0.424 nan 8.280 nan 0.000 0.443 345 I N 6.398 126.645 120.570 -0.538 0.000 2.330 345 I HA 0.314 4.487 4.170 0.004 0.000 0.289 345 I C -0.103 175.582 176.117 -0.721 0.000 1.001 345 I CA -0.592 60.475 61.300 -0.388 0.000 1.193 345 I CB 1.376 39.309 38.000 -0.111 0.000 1.345 345 I HN 0.649 nan 8.210 nan 0.000 0.461 346 S N 4.440 119.888 115.700 -0.419 0.000 2.652 346 S HA 0.482 4.955 4.470 0.004 0.000 0.270 346 S C 1.219 175.773 174.600 -0.077 0.000 1.243 346 S CA -0.262 57.816 58.200 -0.203 0.000 0.999 346 S CB 1.879 65.138 63.200 0.099 0.000 0.973 346 S HN 0.703 nan 8.310 nan 0.000 0.544 347 A N 1.455 124.256 122.820 -0.032 0.000 1.978 347 A HA -0.033 4.289 4.320 0.004 0.000 0.220 347 A C 2.147 179.716 177.584 -0.026 0.000 1.170 347 A CA 2.087 54.106 52.037 -0.029 0.000 0.636 347 A CB -1.789 17.207 19.000 -0.007 0.000 0.810 347 A HN 0.880 nan 8.150 nan 0.000 0.448 348 T N -0.686 113.874 114.554 0.009 0.000 2.777 348 T HA -0.137 4.216 4.350 0.004 0.000 0.266 348 T C 1.848 176.560 174.700 0.021 0.000 1.040 348 T CA 1.447 63.559 62.100 0.020 0.000 1.141 348 T CB -0.181 68.711 68.868 0.041 0.000 0.868 348 T HN 0.706 nan 8.240 nan 0.000 0.444 349 E N 0.482 120.708 120.200 0.044 0.000 2.077 349 E HA -0.125 4.228 4.350 0.004 0.000 0.193 349 E C 2.221 178.854 176.600 0.056 0.000 0.989 349 E CA 0.977 57.439 56.400 0.105 0.000 0.800 349 E CB -0.045 29.754 29.700 0.164 0.000 0.746 349 E HN 0.263 nan 8.360 nan 0.000 0.452 350 V N 1.307 121.148 119.914 -0.122 0.000 2.295 350 V HA -0.285 3.838 4.120 0.004 0.000 0.246 350 V C 2.480 178.368 176.094 -0.343 0.000 1.049 350 V CA 1.833 63.813 62.300 -0.534 0.000 1.024 350 V CB -0.914 30.623 31.823 -0.477 0.000 0.648 350 V HN 0.413 nan 8.190 nan 0.000 0.447 351 A N -0.312 122.405 122.820 -0.172 0.000 1.883 351 A HA -0.276 4.046 4.320 0.004 0.000 0.217 351 A C 2.200 179.744 177.584 -0.068 0.000 1.186 351 A CA 2.102 54.074 52.037 -0.108 0.000 0.624 351 A CB -0.523 18.453 19.000 -0.041 0.000 0.822 351 A HN 0.628 nan 8.150 nan 0.000 0.444 352 E N -1.859 118.329 120.200 -0.021 0.000 2.077 352 E HA -0.204 4.148 4.350 0.004 0.000 0.193 352 E C 1.885 178.489 176.600 0.005 0.000 0.989 352 E CA 1.398 57.801 56.400 0.005 0.000 0.800 352 E CB -0.307 29.419 29.700 0.043 0.000 0.746 352 E HN 0.769 nan 8.360 nan 0.000 0.452 353 Y N 1.113 121.363 120.300 -0.084 0.000 2.224 353 Y HA -0.197 4.355 4.550 0.004 0.000 0.289 353 Y C 2.128 177.941 175.900 -0.145 0.000 1.146 353 Y CA 1.519 59.574 58.100 -0.075 0.000 1.182 353 Y CB 0.138 38.567 38.460 -0.051 0.000 0.983 353 Y HN -0.100 nan 8.280 nan 0.000 0.524 354 S N -0.649 115.012 115.700 -0.064 0.000 2.562 354 S HA 0.148 4.621 4.470 0.004 0.000 0.221 354 S C 1.310 175.833 174.600 -0.129 0.000 0.975 354 S CA 0.664 58.788 58.200 -0.128 0.000 0.918 354 S CB -0.393 62.689 63.200 -0.198 0.000 0.772 354 S HN 0.774 nan 8.310 nan 0.000 0.531 355 G N 1.645 110.377 108.800 -0.114 0.000 2.225 355 G HA2 -0.230 3.733 3.960 0.004 0.000 0.264 355 G HA3 -0.230 3.733 3.960 0.004 0.000 0.264 355 G C 0.101 174.959 174.900 -0.069 0.000 1.060 355 G CA 0.651 45.697 45.100 -0.091 0.000 0.833 355 G HN 0.566 nan 8.290 nan 0.000 0.498 356 T N -1.163 113.354 114.554 -0.061 0.000 2.590 356 T HA 0.769 5.122 4.350 0.004 0.000 0.282 356 T C -0.085 174.608 174.700 -0.012 0.000 0.989 356 T CA -0.040 62.035 62.100 -0.042 0.000 1.091 356 T CB 1.144 69.977 68.868 -0.057 0.000 1.460 356 T HN 1.202 nan 8.240 nan 0.000 0.499 357 I N 0.574 121.157 120.570 0.021 0.000 2.846 357 I HA 0.590 4.762 4.170 0.004 0.000 0.307 357 I C 1.110 177.290 176.117 0.106 0.000 1.053 357 I CA -1.169 60.184 61.300 0.088 0.000 1.050 357 I CB 1.938 40.035 38.000 0.161 0.000 1.239 357 I HN 0.706 nan 8.210 nan 0.000 0.439 358 N N 2.304 121.073 118.700 0.115 0.000 2.149 358 N HA -0.274 4.469 4.740 0.004 0.000 0.188 358 N C 1.311 176.857 175.510 0.061 0.000 1.019 358 N CA 1.736 54.813 53.050 0.046 0.000 0.857 358 N CB -1.014 37.473 38.487 -0.001 0.000 0.997 358 N HN 0.802 nan 8.380 nan 0.000 0.426 359 Y N 0.809 121.129 120.300 0.034 0.000 2.114 359 Y HA -0.196 4.356 4.550 0.004 0.000 0.282 359 Y C 2.745 178.611 175.900 -0.057 0.000 1.165 359 Y CA 1.907 60.010 58.100 0.005 0.000 1.148 359 Y CB -0.529 37.920 38.460 -0.020 0.000 0.972 359 Y HN 0.275 nan 8.280 nan 0.000 0.504 360 E N -0.101 120.176 120.200 0.129 0.000 2.072 360 E HA -0.167 4.186 4.350 0.004 0.000 0.191 360 E C 2.049 178.648 176.600 -0.001 0.000 0.985 360 E CA 1.050 57.469 56.400 0.032 0.000 0.801 360 E CB -0.065 29.638 29.700 0.005 0.000 0.750 360 E HN 0.257 nan 8.360 nan 0.000 0.452 361 I N 2.082 122.642 120.570 -0.016 0.000 2.127 361 I HA -0.297 3.875 4.170 0.004 0.000 0.241 361 I C 2.662 178.765 176.117 -0.023 0.000 1.075 361 I CA 1.368 62.637 61.300 -0.053 0.000 1.334 361 I CB -1.293 36.657 38.000 -0.084 0.000 1.040 361 I HN 0.373 nan 8.210 nan 0.000 0.405 362 I N -1.828 118.735 120.570 -0.011 0.000 2.353 362 I HA -0.156 4.017 4.170 0.004 0.000 0.248 362 I C 2.248 178.357 176.117 -0.014 0.000 1.119 362 I CA 1.412 62.699 61.300 -0.021 0.000 1.417 362 I CB -1.165 36.839 38.000 0.006 0.000 1.078 362 I HN -0.002 nan 8.210 nan 0.000 0.421 363 T N 0.935 115.487 114.554 -0.003 0.000 2.951 363 T HA -0.065 4.287 4.350 0.004 0.000 0.268 363 T C 1.744 176.471 174.700 0.045 0.000 1.073 363 T CA 1.830 63.929 62.100 -0.002 0.000 1.134 363 T CB -0.424 68.404 68.868 -0.066 0.000 0.884 363 T HN 0.666 nan 8.240 nan 0.000 0.479 364 T N -0.161 114.418 114.554 0.041 0.000 3.144 364 T HA 0.343 4.695 4.350 0.004 0.000 0.249 364 T C 0.605 175.362 174.700 0.095 0.000 1.089 364 T CA -0.318 61.824 62.100 0.071 0.000 0.989 364 T CB -0.770 68.123 68.868 0.040 0.000 0.992 364 T HN 0.275 nan 8.240 nan 0.000 0.540 365 I N 2.979 123.595 120.570 0.077 0.000 2.662 365 I HA 0.069 4.241 4.170 0.004 0.000 0.285 365 I C 0.998 177.201 176.117 0.142 0.000 1.161 365 I CA -0.177 61.172 61.300 0.082 0.000 1.415 365 I CB 0.454 38.458 38.000 0.006 0.000 1.385 365 I HN 0.203 nan 8.210 nan 0.000 0.552 366 S N 4.772 120.575 115.700 0.172 0.000 2.573 366 S HA 0.092 4.564 4.470 0.004 0.000 0.277 366 S C 1.072 175.881 174.600 0.348 0.000 1.346 366 S CA -0.289 58.068 58.200 0.262 0.000 1.034 366 S CB 0.389 63.709 63.200 0.200 0.000 0.879 366 S HN 0.418 nan 8.310 nan 0.000 0.528 367 F N 2.449 122.501 119.950 0.169 0.000 2.408 367 F HA 0.018 4.547 4.527 0.004 0.000 0.300 367 F C 2.323 178.263 175.800 0.234 0.000 1.090 367 F CA 1.121 59.299 58.000 0.297 0.000 1.427 367 F CB -0.405 38.772 39.000 0.294 0.000 1.070 367 F HN 0.703 nan 8.300 nan 0.000 0.549 368 R N -0.151 120.541 120.500 0.320 0.000 2.299 368 R HA 0.126 4.468 4.340 0.004 0.000 0.197 368 R C -0.231 176.139 176.300 0.117 0.000 0.971 368 R CA 0.332 56.556 56.100 0.207 0.000 1.030 368 R CB -0.574 29.828 30.300 0.170 0.000 0.932 368 R HN 0.064 nan 8.270 nan 0.000 0.477 369 V N 3.601 123.560 119.914 0.075 0.000 2.406 369 V HA 0.291 4.413 4.120 0.004 0.000 0.272 369 V C -2.150 173.870 176.094 -0.124 0.000 1.043 369 V CA -2.341 59.947 62.300 -0.019 0.000 0.915 369 V CB 1.213 33.017 31.823 -0.031 0.000 0.988 369 V HN 0.142 nan 8.190 nan 0.000 0.466 370 P HA 0.384 nan 4.420 nan 0.000 0.272 370 P C -0.686 176.402 177.300 -0.352 0.000 1.223 370 P CA -0.585 62.312 63.100 -0.338 0.000 0.784 370 P CB 0.646 31.979 31.700 -0.612 0.000 0.923 371 R N 1.843 122.123 120.500 -0.366 0.000 2.393 371 R HA 0.557 4.899 4.340 0.004 0.000 0.310 371 R C -0.393 175.605 176.300 -0.503 0.000 0.968 371 R CA -0.412 55.405 56.100 -0.472 0.000 0.867 371 R CB 0.477 30.448 30.300 -0.547 0.000 1.124 371 R HN 0.460 nan 8.270 nan 0.000 0.450 372 I N 4.203 124.482 120.570 -0.485 0.000 2.378 372 I HA 0.354 4.526 4.170 0.004 0.000 0.291 372 I C -0.693 175.157 176.117 -0.444 0.000 0.992 372 I CA -0.639 60.482 61.300 -0.300 0.000 1.154 372 I CB 1.066 39.003 38.000 -0.104 0.000 1.315 372 I HN 0.373 nan 8.210 nan 0.000 0.448 373 F N 6.494 126.455 119.950 0.018 0.000 2.411 373 F HA 0.458 4.987 4.527 0.004 0.000 0.352 373 F C 0.062 175.881 175.800 0.032 0.000 1.123 373 F CA -0.730 57.289 58.000 0.032 0.000 1.044 373 F CB 1.120 40.134 39.000 0.024 0.000 1.135 373 F HN 0.123 nan 8.300 nan 0.000 0.461 374 I N 3.671 124.341 120.570 0.166 0.000 2.354 374 I HA 0.455 4.628 4.170 0.004 0.000 0.292 374 I C -0.304 175.873 176.117 0.100 0.000 0.989 374 I CA -0.778 60.585 61.300 0.106 0.000 1.188 374 I CB 1.406 39.452 38.000 0.076 0.000 1.342 374 I HN 0.536 nan 8.210 nan 0.000 0.457 375 R N 4.798 125.336 120.500 0.063 0.000 2.513 375 R HA 0.411 4.753 4.340 0.004 0.000 0.301 375 R C -0.313 175.987 176.300 -0.000 0.000 0.968 375 R CA -0.436 55.678 56.100 0.024 0.000 0.872 375 R CB 0.582 30.887 30.300 0.008 0.000 1.177 375 R HN 0.660 nan 8.270 nan 0.000 0.444 376 N N 2.580 121.269 118.700 -0.018 0.000 2.714 376 N HA -0.234 4.508 4.740 0.004 0.000 0.252 376 N C -0.007 175.499 175.510 -0.006 0.000 1.014 376 N CA 0.975 54.012 53.050 -0.022 0.000 0.735 376 N CB -0.754 37.711 38.487 -0.037 0.000 0.924 376 N HN 1.111 nan 8.380 nan 0.000 0.540 380 V N 0.620 120.581 119.914 0.078 0.000 3.621 380 V HA 0.557 4.679 4.120 0.004 0.000 0.263 380 V C 0.353 176.493 176.094 0.076 0.000 1.272 380 V CA 1.017 63.355 62.300 0.063 0.000 1.080 380 V CB 0.762 32.616 31.823 0.051 0.000 0.816 380 V HN 0.864 nan 8.190 nan 0.000 0.451 381 E N -0.512 119.774 120.200 0.143 0.000 2.380 381 E HA 0.612 4.964 4.350 0.004 0.000 0.281 381 E C -2.189 174.573 176.600 0.270 0.000 0.999 381 E CA -0.540 55.956 56.400 0.159 0.000 0.800 381 E CB 2.970 32.712 29.700 0.071 0.000 1.228 381 E HN 0.038 nan 8.360 nan 0.000 0.436 382 V N 4.423 124.452 119.914 0.193 0.000 2.577 382 V HA 0.498 4.621 4.120 0.004 0.000 0.303 382 V C -0.451 175.727 176.094 0.140 0.000 1.042 382 V CA -0.600 61.799 62.300 0.166 0.000 0.872 382 V CB 1.596 33.490 31.823 0.118 0.000 0.998 382 V HN 0.562 nan 8.190 nan 0.000 0.423 383 I N 4.152 124.798 120.570 0.127 0.000 2.382 383 I HA 0.452 4.624 4.170 0.004 0.000 0.286 383 I C -0.492 175.551 176.117 -0.124 0.000 1.002 383 I CA -0.421 60.893 61.300 0.024 0.000 1.135 383 I CB 1.813 39.826 38.000 0.021 0.000 1.288 383 I HN 0.522 nan 8.210 nan 0.000 0.448 384 N N 5.819 124.495 118.700 -0.040 0.000 2.626 384 N HA 0.260 5.002 4.740 0.004 0.000 0.242 384 N C 0.354 175.930 175.510 0.111 0.000 1.005 384 N CA -0.304 52.737 53.050 -0.015 0.000 0.905 384 N CB 0.504 39.032 38.487 0.067 0.000 1.128 384 N HN 0.450 nan 8.380 nan 0.000 0.512 385 Y N 1.811 122.160 120.300 0.081 0.000 2.256 385 Y HA -0.174 4.378 4.550 0.003 0.000 0.288 385 Y C 1.858 177.849 175.900 0.151 0.000 1.155 385 Y CA 0.582 58.755 58.100 0.122 0.000 1.203 385 Y CB 0.288 38.834 38.460 0.142 0.000 0.980 385 Y HN 0.476 nan 8.280 nan 0.000 0.530 386 L N -0.024 121.375 121.223 0.293 0.000 2.127 386 L HA -0.290 4.052 4.340 0.004 0.000 0.211 386 L C 1.769 178.753 176.870 0.189 0.000 1.089 386 L CA 1.007 55.980 54.840 0.223 0.000 0.757 386 L CB -0.569 41.605 42.059 0.191 0.000 0.899 386 L HN 0.339 nan 8.230 nan 0.000 0.434 387 N N -0.002 118.808 118.700 0.183 0.000 2.364 387 N HA -0.162 4.580 4.740 0.004 0.000 0.183 387 N C 1.215 176.813 175.510 0.147 0.000 1.022 387 N CA 1.125 54.269 53.050 0.157 0.000 0.883 387 N CB -0.198 38.374 38.487 0.142 0.000 0.965 387 N HN 0.404 nan 8.380 nan 0.000 0.438 388 D N 0.156 120.658 120.400 0.171 0.000 2.346 388 D HA 0.076 4.719 4.640 0.004 0.000 0.206 388 D C 1.277 177.651 176.300 0.124 0.000 1.001 388 D CA -0.022 54.068 54.000 0.150 0.000 0.871 388 D CB 0.719 41.629 40.800 0.183 0.000 0.943 388 D HN 0.397 nan 8.370 nan 0.000 0.518 389 I N 0.000 120.648 120.570 0.130 0.000 2.984 389 I HA 0.000 4.172 4.170 0.004 0.000 0.288 389 I CA 0.000 61.364 61.300 0.106 0.000 1.566 389 I CB 0.000 38.070 38.000 0.117 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494