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 3k2b_1_G DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDIIA INDTGXGVKQ ASHLLKYDST DATA SEQUENCE LGIFDADVKP GETAISVDGK IIQVVSNRNP SLLPWKELGI DIVIEGTGVF DATA SEQUENCE VDREGAGKHI EAGAKKVIIT APKGDIPTYV VGVNADAYSH DEPIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RDSAEKELKG ILDVCDEPLV SVDFRCSDFS TTIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NNWK 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.499 176.600 -0.169 0.000 0.988 0 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 0 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 1 L N 3.555 124.654 121.223 -0.207 0.000 2.313 1 L HA 0.348 4.688 4.340 0.000 0.000 0.273 1 L C -0.653 176.079 176.870 -0.230 0.000 1.028 1 L CA -0.202 54.448 54.840 -0.317 0.000 0.871 1 L CB 0.948 42.744 42.059 -0.438 0.000 1.242 1 L HN -0.075 nan 8.230 nan 0.000 0.434 2 K N 3.604 123.889 120.400 -0.190 0.000 2.437 2 K HA 0.114 4.434 4.320 0.000 0.000 0.277 2 K C -0.517 175.991 176.600 -0.154 0.000 1.073 2 K CA 0.065 56.271 56.287 -0.134 0.000 1.105 2 K CB 0.569 33.011 32.500 -0.098 0.000 0.881 2 K HN 0.296 nan 8.250 nan 0.000 0.475 3 V N 2.071 121.911 119.914 -0.124 0.000 2.581 3 V HA 0.506 4.626 4.120 0.000 0.000 0.303 3 V C -0.356 175.628 176.094 -0.183 0.000 1.041 3 V CA -0.748 61.468 62.300 -0.141 0.000 0.907 3 V CB 1.769 33.567 31.823 -0.041 0.000 0.994 3 V HN 0.855 nan 8.190 nan 0.000 0.442 4 A N 5.803 128.430 122.820 -0.322 0.000 2.332 4 A HA 0.734 5.054 4.320 0.000 0.000 0.300 4 A C -0.647 176.753 177.584 -0.306 0.000 1.153 4 A CA -0.503 51.291 52.037 -0.405 0.000 0.764 4 A CB 0.576 18.997 19.000 -0.965 0.000 1.174 4 A HN 0.751 nan 8.150 nan 0.000 0.467 5 I N 2.714 123.206 120.570 -0.130 0.000 2.329 5 I HA 0.072 4.242 4.170 0.000 0.000 0.295 5 I C 0.139 176.285 176.117 0.047 0.000 1.109 5 I CA -0.229 61.036 61.300 -0.059 0.000 1.297 5 I CB 0.349 38.416 38.000 0.112 0.000 1.433 5 I HN 0.621 nan 8.210 nan 0.000 0.509 6 N N 5.307 124.028 118.700 0.034 0.000 2.439 6 N HA 0.492 5.232 4.740 0.000 0.000 0.249 6 N C -0.060 175.573 175.510 0.205 0.000 1.003 6 N CA 0.200 53.368 53.050 0.196 0.000 0.942 6 N CB 0.960 39.613 38.487 0.276 0.000 1.115 6 N HN 0.802 nan 8.380 nan 0.000 0.505 7 G N 3.109 112.057 108.800 0.246 0.000 2.721 7 G HA2 -0.202 3.758 3.960 0.000 0.000 0.462 7 G HA3 -0.202 3.758 3.960 0.000 0.000 0.462 7 G C -0.565 174.502 174.900 0.279 0.000 1.062 7 G CA -0.812 44.431 45.100 0.239 0.000 1.233 7 G HN 0.502 nan 8.290 nan 0.000 0.545 8 F N 3.134 123.144 119.950 0.101 0.000 2.833 8 F HA 0.494 5.021 4.527 0.000 0.000 0.327 8 F C 1.206 177.059 175.800 0.089 0.000 1.184 8 F CA -0.081 57.975 58.000 0.093 0.000 1.328 8 F CB -0.222 38.837 39.000 0.097 0.000 1.440 8 F HN 0.570 nan 8.300 nan 0.000 0.569 9 G N 0.715 109.546 108.800 0.051 0.000 2.606 9 G HA2 0.191 4.151 3.960 0.000 0.000 0.262 9 G HA3 0.191 4.151 3.960 0.000 0.000 0.262 9 G C 0.947 175.805 174.900 -0.070 0.000 1.394 9 G CA -0.508 44.587 45.100 -0.009 0.000 1.044 9 G HN 0.095 nan 8.290 nan 0.000 0.553 10 R N -0.710 119.780 120.500 -0.017 0.000 2.168 10 R HA -0.166 4.174 4.340 0.000 0.000 0.242 10 R C 2.393 178.702 176.300 0.016 0.000 1.123 10 R CA 1.248 57.348 56.100 -0.001 0.000 0.928 10 R CB -1.198 29.131 30.300 0.048 0.000 0.873 10 R HN 0.451 nan 8.270 nan 0.000 0.434 11 I N 0.025 120.632 120.570 0.061 0.000 2.208 11 I HA -0.168 4.002 4.170 0.000 0.000 0.245 11 I C 2.446 178.622 176.117 0.098 0.000 1.097 11 I CA 1.793 63.161 61.300 0.113 0.000 1.363 11 I CB -1.792 36.299 38.000 0.151 0.000 1.051 11 I HN 0.306 nan 8.210 nan 0.000 0.413 12 G N 0.874 109.706 108.800 0.053 0.000 2.446 12 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 12 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 12 G C 1.851 176.755 174.900 0.006 0.000 1.168 12 G CA 0.325 45.481 45.100 0.093 0.000 0.771 12 G HN 0.326 nan 8.290 nan 0.000 0.551 13 R N 0.190 120.482 120.500 -0.346 0.000 2.092 13 R HA 0.013 4.353 4.340 0.000 0.000 0.231 13 R C 2.323 178.528 176.300 -0.158 0.000 1.119 13 R CA 0.870 56.666 56.100 -0.506 0.000 0.970 13 R CB -0.494 29.422 30.300 -0.641 0.000 0.864 13 R HN 0.327 nan 8.270 nan 0.000 0.440 14 N N 0.685 119.359 118.700 -0.044 0.000 2.084 14 N HA -0.178 4.562 4.740 0.000 0.000 0.190 14 N C 1.710 177.190 175.510 -0.051 0.000 1.030 14 N CA 1.183 54.255 53.050 0.036 0.000 0.849 14 N CB -0.223 38.325 38.487 0.103 0.000 1.012 14 N HN 0.077 nan 8.380 nan 0.000 0.423 15 F N 2.206 122.083 119.950 -0.123 0.000 2.091 15 F HA -0.170 4.357 4.527 0.000 0.000 0.299 15 F C 2.366 178.114 175.800 -0.088 0.000 1.103 15 F CA 1.142 59.063 58.000 -0.132 0.000 1.228 15 F CB -0.541 38.423 39.000 -0.060 0.000 0.984 15 F HN -0.028 nan 8.300 nan 0.000 0.477 16 L N 0.564 121.845 121.223 0.098 0.000 2.083 16 L HA -0.121 4.219 4.340 0.000 0.000 0.209 16 L C 1.142 177.965 176.870 -0.079 0.000 1.083 16 L CA 1.030 55.899 54.840 0.049 0.000 0.752 16 L CB -0.315 41.921 42.059 0.295 0.000 0.899 16 L HN -0.029 nan 8.230 nan 0.000 0.433 17 R N -0.119 120.283 120.500 -0.163 0.000 3.152 17 R HA -0.044 4.296 4.340 0.000 0.000 0.209 17 R C -0.038 176.268 176.300 0.010 0.000 1.649 17 R CA 0.436 56.423 56.100 -0.189 0.000 1.185 17 R CB -0.703 29.423 30.300 -0.291 0.000 1.258 17 R HN 0.358 nan 8.270 nan 0.000 0.656 18 H N -0.563 118.481 119.070 -0.043 0.000 3.022 18 H HA -0.164 4.392 4.556 0.000 0.000 0.258 18 H C 0.378 175.768 175.328 0.104 0.000 1.212 18 H CA 1.097 57.201 56.048 0.094 0.000 1.126 18 H CB -1.120 28.833 29.762 0.318 0.000 1.267 18 H HN 0.710 nan 8.280 nan 0.000 0.345 19 G N 0.257 109.064 108.800 0.011 0.000 4.299 19 G HA2 0.283 4.243 3.960 0.000 0.000 0.290 19 G HA3 0.283 4.243 3.960 0.000 0.000 0.290 19 G C -0.441 174.437 174.900 -0.035 0.000 1.019 19 G CA -0.525 44.584 45.100 0.015 0.000 0.790 19 G HN 0.127 nan 8.290 nan 0.000 0.452 20 R N 1.049 121.500 120.500 -0.081 0.000 2.534 20 R HA 0.426 4.766 4.340 0.000 0.000 0.301 20 R C -0.384 175.868 176.300 -0.080 0.000 0.961 20 R CA -0.727 55.325 56.100 -0.080 0.000 0.871 20 R CB 1.734 31.973 30.300 -0.103 0.000 1.170 20 R HN 0.096 nan 8.270 nan 0.000 0.446 21 K N 2.003 122.366 120.400 -0.063 0.000 2.350 21 K HA 0.041 4.361 4.320 0.000 0.000 0.279 21 K C -0.467 176.100 176.600 -0.055 0.000 1.027 21 K CA -0.154 56.098 56.287 -0.059 0.000 0.969 21 K CB 0.503 32.977 32.500 -0.043 0.000 0.954 21 K HN 0.508 nan 8.250 nan 0.000 0.474 22 D N 1.548 121.915 120.400 -0.055 0.000 3.091 22 D HA -0.173 4.467 4.640 0.000 0.000 0.215 22 D C -0.450 175.817 176.300 -0.054 0.000 1.214 22 D CA 0.792 54.763 54.000 -0.050 0.000 0.870 22 D CB -0.462 40.315 40.800 -0.039 0.000 0.874 22 D HN 0.400 nan 8.370 nan 0.000 0.393 23 S N 0.782 116.444 115.700 -0.063 0.000 2.586 23 S HA 0.414 4.884 4.470 0.000 0.000 0.274 23 S C -1.401 173.160 174.600 -0.064 0.000 1.281 23 S CA -1.297 56.862 58.200 -0.068 0.000 1.035 23 S CB 1.507 64.657 63.200 -0.083 0.000 0.962 23 S HN -0.023 nan 8.310 nan 0.000 0.512 24 P HA 0.225 nan 4.420 nan 0.000 0.245 24 P C -0.794 176.451 177.300 -0.091 0.000 1.212 24 P CA 0.457 63.513 63.100 -0.074 0.000 0.774 24 P CB -0.020 31.641 31.700 -0.065 0.000 0.999 25 L N -0.380 120.797 121.223 -0.076 0.000 2.329 25 L HA 0.558 4.898 4.340 0.000 0.000 0.279 25 L C -0.240 176.598 176.870 -0.053 0.000 1.014 25 L CA -0.775 54.025 54.840 -0.067 0.000 0.814 25 L CB 1.531 43.571 42.059 -0.031 0.000 1.257 25 L HN -0.305 nan 8.230 nan 0.000 0.424 26 D N 2.802 123.171 120.400 -0.053 0.000 2.440 26 D HA 0.378 5.018 4.640 0.000 0.000 0.252 26 D C -0.473 175.817 176.300 -0.017 0.000 1.180 26 D CA -0.322 53.659 54.000 -0.032 0.000 0.894 26 D CB 1.010 41.785 40.800 -0.043 0.000 1.111 26 D HN 0.323 nan 8.370 nan 0.000 0.544 27 I N 5.614 126.196 120.570 0.021 0.000 2.578 27 I HA 0.093 4.263 4.170 0.000 0.000 0.286 27 I C 1.651 177.777 176.117 0.015 0.000 1.126 27 I CA 0.034 61.356 61.300 0.037 0.000 1.380 27 I CB 0.550 38.610 38.000 0.099 0.000 1.408 27 I HN 0.542 nan 8.210 nan 0.000 0.532 28 I N 3.183 123.747 120.570 -0.010 0.000 3.708 28 I HA 0.505 4.675 4.170 0.000 0.000 0.302 28 I C 0.830 176.956 176.117 0.014 0.000 1.255 28 I CA 0.089 61.390 61.300 0.001 0.000 1.362 28 I CB 0.359 38.357 38.000 -0.003 0.000 1.100 28 I HN 0.511 nan 8.210 nan 0.000 0.434 29 A N 1.305 124.127 122.820 0.002 0.000 2.572 29 A HA 0.830 5.150 4.320 0.000 0.000 0.295 29 A C -1.220 176.367 177.584 0.006 0.000 1.072 29 A CA -0.464 51.595 52.037 0.037 0.000 0.691 29 A CB 1.552 20.649 19.000 0.161 0.000 1.291 29 A HN 0.218 nan 8.150 nan 0.000 0.404 30 I N 1.629 122.192 120.570 -0.010 0.000 2.478 30 I HA 0.332 4.502 4.170 0.000 0.000 0.287 30 I C -0.734 175.397 176.117 0.023 0.000 1.042 30 I CA -0.569 60.680 61.300 -0.086 0.000 1.067 30 I CB 2.240 39.969 38.000 -0.452 0.000 1.233 30 I HN 0.688 nan 8.210 nan 0.000 0.431 31 N N 4.495 123.283 118.700 0.147 0.000 2.407 31 N HA 0.468 5.208 4.740 0.000 0.000 0.277 31 N C -1.659 173.955 175.510 0.174 0.000 0.995 31 N CA -0.276 52.882 53.050 0.180 0.000 0.903 31 N CB 1.563 40.227 38.487 0.295 0.000 1.218 31 N HN 0.594 nan 8.380 nan 0.000 0.487 32 D N 0.135 120.617 120.400 0.137 0.000 2.661 32 D HA 0.280 4.920 4.640 0.000 0.000 0.228 32 D C 0.027 176.403 176.300 0.127 0.000 1.183 32 D CA -0.562 53.538 54.000 0.168 0.000 0.844 32 D CB 1.515 42.449 40.800 0.224 0.000 1.555 32 D HN 0.463 nan 8.370 nan 0.000 0.453 33 T N -0.370 114.260 114.554 0.126 0.000 3.400 33 T HA 0.330 4.680 4.350 0.000 0.000 0.254 33 T C 0.967 175.719 174.700 0.086 0.000 1.153 33 T CA -0.305 61.852 62.100 0.095 0.000 1.012 33 T CB -0.385 68.538 68.868 0.091 0.000 0.994 33 T HN 0.302 nan 8.240 nan 0.000 0.555 37 V N 0.501 120.449 119.914 0.056 0.000 3.621 37 V HA 0.105 4.225 4.120 0.000 0.000 0.263 37 V C 2.428 178.568 176.094 0.077 0.000 1.272 37 V CA 1.813 64.145 62.300 0.054 0.000 1.080 37 V CB 0.375 32.219 31.823 0.035 0.000 0.816 37 V HN 0.825 nan 8.190 nan 0.000 0.451 38 K N 0.519 120.964 120.400 0.076 0.000 2.167 38 K HA -0.055 4.265 4.320 0.000 0.000 0.203 38 K C 1.837 178.514 176.600 0.128 0.000 1.052 38 K CA 1.175 57.512 56.287 0.083 0.000 0.956 38 K CB -0.131 32.399 32.500 0.049 0.000 0.735 38 K HN 0.413 nan 8.250 nan 0.000 0.451 39 Q N 0.895 120.778 119.800 0.138 0.000 2.008 39 Q HA 0.044 4.384 4.340 0.000 0.000 0.196 39 Q C 2.469 178.621 176.000 0.253 0.000 0.973 39 Q CA 1.105 57.023 55.803 0.192 0.000 0.826 39 Q CB -0.288 28.547 28.738 0.161 0.000 0.894 39 Q HN 0.439 nan 8.270 nan 0.000 0.439 40 A N 1.088 124.054 122.820 0.244 0.000 1.896 40 A HA -0.337 3.984 4.320 0.000 0.000 0.220 40 A C 2.238 180.029 177.584 0.345 0.000 1.206 40 A CA 2.324 54.566 52.037 0.342 0.000 0.647 40 A CB -1.219 17.867 19.000 0.144 0.000 0.828 40 A HN 0.372 nan 8.150 nan 0.000 0.455 41 S N -1.726 114.116 115.700 0.237 0.000 2.359 41 S HA -0.272 4.198 4.470 0.000 0.000 0.224 41 S C 2.032 176.790 174.600 0.263 0.000 1.035 41 S CA 1.961 60.294 58.200 0.221 0.000 1.018 41 S CB -0.531 62.770 63.200 0.168 0.000 0.876 41 S HN 0.799 nan 8.310 nan 0.000 0.448 42 H N 0.812 119.998 119.070 0.194 0.000 2.326 42 H HA 0.176 4.732 4.556 0.000 0.000 0.301 42 H C 1.894 177.376 175.328 0.257 0.000 1.081 42 H CA 1.941 58.136 56.048 0.244 0.000 1.334 42 H CB -0.378 29.501 29.762 0.194 0.000 1.385 42 H HN 0.359 nan 8.280 nan 0.000 0.504 43 L N -0.171 121.171 121.223 0.198 0.000 2.376 43 L HA -0.076 4.264 4.340 0.000 0.000 0.219 43 L C 1.938 178.828 176.870 0.032 0.000 1.133 43 L CA 0.373 55.265 54.840 0.087 0.000 0.816 43 L CB -0.143 41.985 42.059 0.115 0.000 0.933 43 L HN 0.320 nan 8.230 nan 0.000 0.449 44 L N -0.259 121.031 121.223 0.112 0.000 2.341 44 L HA -0.067 4.273 4.340 0.000 0.000 0.214 44 L C 2.235 179.144 176.870 0.065 0.000 1.115 44 L CA 1.496 56.390 54.840 0.090 0.000 0.820 44 L CB -0.290 41.952 42.059 0.306 0.000 0.944 44 L HN -0.020 nan 8.230 nan 0.000 0.452 45 K N -0.615 119.785 120.400 -0.000 0.000 2.099 45 K HA 0.014 4.334 4.320 0.000 0.000 0.203 45 K C -0.388 175.955 176.600 -0.429 0.000 1.047 45 K CA 1.135 57.292 56.287 -0.215 0.000 0.963 45 K CB -0.176 32.090 32.500 -0.390 0.000 0.759 45 K HN 0.276 nan 8.250 nan 0.000 0.451 46 Y N 1.170 121.392 120.300 -0.129 0.000 2.334 46 Y HA 0.356 4.906 4.550 0.000 0.000 0.336 46 Y C -0.693 175.140 175.900 -0.111 0.000 0.960 46 Y CA -1.230 56.788 58.100 -0.137 0.000 1.164 46 Y CB 1.348 39.660 38.460 -0.246 0.000 1.155 46 Y HN -0.020 nan 8.280 nan 0.000 0.478 47 D N 1.165 121.594 120.400 0.049 0.000 2.649 47 D HA 0.216 4.856 4.640 0.000 0.000 0.249 47 D C 0.216 176.531 176.300 0.025 0.000 1.112 47 D CA -0.181 53.829 54.000 0.016 0.000 0.850 47 D CB 2.201 42.984 40.800 -0.028 0.000 1.399 47 D HN 0.504 nan 8.370 nan 0.000 0.503 48 S N 1.506 117.224 115.700 0.030 0.000 2.399 48 S HA -0.099 4.372 4.470 0.000 0.000 0.231 48 S C 1.636 176.244 174.600 0.013 0.000 1.022 48 S CA 1.265 59.483 58.200 0.030 0.000 0.983 48 S CB 0.245 63.470 63.200 0.042 0.000 0.803 48 S HN 0.576 nan 8.310 nan 0.000 0.480 49 T N 1.622 116.179 114.554 0.005 0.000 2.925 49 T HA 0.264 4.614 4.350 0.000 0.000 0.245 49 T C 1.637 176.309 174.700 -0.047 0.000 1.025 49 T CA 0.391 62.483 62.100 -0.013 0.000 1.149 49 T CB -0.155 68.716 68.868 0.004 0.000 0.866 49 T HN 0.190 nan 8.240 nan 0.000 0.437 50 L N 0.661 121.851 121.223 -0.054 0.000 2.478 50 L HA 0.251 4.591 4.340 0.000 0.000 0.223 50 L C 1.554 178.367 176.870 -0.095 0.000 1.140 50 L CA 0.216 54.989 54.840 -0.112 0.000 0.842 50 L CB -0.752 41.238 42.059 -0.116 0.000 0.953 50 L HN 0.526 nan 8.230 nan 0.000 0.452 51 G N 0.526 109.299 108.800 -0.045 0.000 2.632 51 G HA2 -0.265 3.695 3.960 0.000 0.000 0.224 51 G HA3 -0.265 3.695 3.960 0.000 0.000 0.224 51 G C -0.304 174.594 174.900 -0.004 0.000 1.341 51 G CA -0.544 44.545 45.100 -0.018 0.000 0.880 51 G HN 0.060 nan 8.290 nan 0.000 0.566 52 I N 0.569 121.142 120.570 0.004 0.000 2.416 52 I HA 0.296 4.466 4.170 0.000 0.000 0.288 52 I C 0.523 176.656 176.117 0.027 0.000 1.051 52 I CA -0.492 60.788 61.300 -0.034 0.000 1.375 52 I CB 0.838 38.811 38.000 -0.044 0.000 1.407 52 I HN 0.407 nan 8.210 nan 0.000 0.516 53 F N 6.234 126.074 119.950 -0.183 0.000 2.519 53 F HA 0.008 4.535 4.527 0.000 0.000 0.375 53 F C 1.017 176.744 175.800 -0.123 0.000 1.084 53 F CA -0.971 56.948 58.000 -0.135 0.000 1.147 53 F CB -0.013 38.904 39.000 -0.139 0.000 1.088 53 F HN 0.469 nan 8.300 nan 0.000 0.555 54 D N 4.591 124.974 120.400 -0.029 0.000 2.948 54 D HA 0.319 4.959 4.640 0.000 0.000 0.241 54 D C -0.118 175.940 176.300 -0.402 0.000 1.198 54 D CA 0.292 54.188 54.000 -0.173 0.000 0.926 54 D CB -0.312 40.460 40.800 -0.047 0.000 1.151 54 D HN 0.553 nan 8.370 nan 0.000 0.441 55 A N 0.075 122.441 122.820 -0.756 0.000 2.414 55 A HA 0.546 4.866 4.320 0.000 0.000 0.278 55 A C -0.644 176.679 177.584 -0.435 0.000 1.228 55 A CA -0.775 50.807 52.037 -0.757 0.000 0.857 55 A CB 1.145 19.220 19.000 -1.542 0.000 1.389 55 A HN 0.154 nan 8.150 nan 0.000 0.452 56 D N 0.724 120.939 120.400 -0.308 0.000 2.485 56 D HA 0.443 5.083 4.640 0.000 0.000 0.256 56 D C -0.957 175.262 176.300 -0.134 0.000 1.141 56 D CA 0.053 53.951 54.000 -0.170 0.000 0.942 56 D CB 0.461 41.201 40.800 -0.100 0.000 1.003 56 D HN 0.154 nan 8.370 nan 0.000 0.507 57 V N 3.421 123.260 119.914 -0.126 0.000 2.461 57 V HA 0.390 4.510 4.120 0.000 0.000 0.275 57 V C 0.462 176.559 176.094 0.004 0.000 1.047 57 V CA -0.147 62.129 62.300 -0.040 0.000 0.955 57 V CB 1.113 32.940 31.823 0.006 0.000 0.988 57 V HN 0.263 nan 8.190 nan 0.000 0.471 58 K N 5.289 125.703 120.400 0.024 0.000 2.532 58 K HA 0.587 4.907 4.320 0.000 0.000 0.265 58 K C -2.892 173.736 176.600 0.046 0.000 0.948 58 K CA -1.555 54.755 56.287 0.038 0.000 0.842 58 K CB 2.954 35.468 32.500 0.022 0.000 1.392 58 K HN 0.317 nan 8.250 nan 0.000 0.436 59 P HA 0.210 nan 4.420 nan 0.000 0.310 59 P C -0.269 177.051 177.300 0.033 0.000 1.309 59 P CA -0.310 62.819 63.100 0.048 0.000 0.769 59 P CB 0.414 32.148 31.700 0.057 0.000 1.327 60 G N 0.441 109.252 108.800 0.019 0.000 2.749 60 G HA2 -0.253 3.707 3.960 0.000 0.000 1.011 60 G HA3 -0.253 3.707 3.960 0.000 0.000 1.011 60 G C 0.428 175.338 174.900 0.018 0.000 1.349 60 G CA 0.086 45.195 45.100 0.016 0.000 0.953 60 G HN 0.513 nan 8.290 nan 0.000 0.527 61 E N -0.534 119.675 120.200 0.015 0.000 2.474 61 E HA 0.122 4.472 4.350 0.000 0.000 0.195 61 E C 1.743 178.352 176.600 0.015 0.000 1.039 61 E CA 1.125 57.534 56.400 0.016 0.000 0.881 61 E CB 0.302 30.009 29.700 0.013 0.000 0.970 61 E HN 0.791 nan 8.360 nan 0.000 0.486 62 T N -2.246 112.316 114.554 0.014 0.000 3.884 62 T HA 0.709 5.059 4.350 0.000 0.000 0.284 62 T C -0.142 174.565 174.700 0.010 0.000 0.961 62 T CA -0.123 61.984 62.100 0.011 0.000 1.071 62 T CB 0.140 69.014 68.868 0.009 0.000 1.121 62 T HN 0.053 nan 8.240 nan 0.000 0.496 63 A N 1.401 124.227 122.820 0.010 0.000 2.583 63 A HA 0.771 5.091 4.320 0.000 0.000 0.292 63 A C -1.571 176.019 177.584 0.012 0.000 1.045 63 A CA -1.096 50.945 52.037 0.007 0.000 0.672 63 A CB 0.748 19.755 19.000 0.012 0.000 1.283 63 A HN 1.199 nan 8.150 nan 0.000 0.419 64 I N -1.362 119.213 120.570 0.008 0.000 2.769 64 I HA 0.864 5.034 4.170 0.000 0.000 0.298 64 I C -0.346 175.784 176.117 0.021 0.000 1.128 64 I CA -0.629 60.683 61.300 0.020 0.000 1.031 64 I CB 2.276 40.292 38.000 0.027 0.000 1.235 64 I HN 0.643 nan 8.210 nan 0.000 0.423 65 S N 3.773 119.487 115.700 0.023 0.000 2.489 65 S HA 0.744 5.214 4.470 0.000 0.000 0.291 65 S C -0.771 173.834 174.600 0.008 0.000 1.151 65 S CA -0.415 57.795 58.200 0.016 0.000 1.082 65 S CB 1.376 64.582 63.200 0.010 0.000 1.019 65 S HN 0.539 nan 8.310 nan 0.000 0.492 66 V N 5.105 125.022 119.914 0.005 0.000 2.398 66 V HA 0.364 4.484 4.120 0.000 0.000 0.282 66 V C -0.896 175.186 176.094 -0.021 0.000 1.014 66 V CA -0.698 61.578 62.300 -0.039 0.000 0.838 66 V CB 1.036 32.855 31.823 -0.007 0.000 1.018 66 V HN 1.051 nan 8.190 nan 0.000 0.432 67 D N 4.493 124.861 120.400 -0.054 0.000 2.737 67 D HA -0.185 4.455 4.640 0.000 0.000 0.238 67 D C 1.327 177.640 176.300 0.022 0.000 1.157 67 D CA 1.848 55.846 54.000 -0.003 0.000 0.694 67 D CB -0.858 39.993 40.800 0.086 0.000 1.021 67 D HN 1.253 nan 8.370 nan 0.000 0.420 68 G N 0.565 109.369 108.800 0.007 0.000 3.444 68 G HA2 -0.426 3.534 3.960 0.000 0.000 0.222 68 G HA3 -0.426 3.534 3.960 0.000 0.000 0.222 68 G C 0.482 175.393 174.900 0.020 0.000 1.358 68 G CA 0.762 45.869 45.100 0.011 0.000 0.880 68 G HN 0.678 nan 8.290 nan 0.000 0.555 69 K N 1.233 121.654 120.400 0.034 0.000 2.491 69 K HA 0.260 4.580 4.320 0.000 0.000 0.279 69 K C -0.213 176.407 176.600 0.033 0.000 1.026 69 K CA -0.040 56.270 56.287 0.039 0.000 1.070 69 K CB 0.155 32.694 32.500 0.065 0.000 0.887 69 K HN 0.545 nan 8.250 nan 0.000 0.481 70 I N 6.217 126.803 120.570 0.025 0.000 2.377 70 I HA 0.357 4.527 4.170 0.000 0.000 0.293 70 I C -0.996 175.134 176.117 0.021 0.000 0.987 70 I CA -0.722 60.591 61.300 0.021 0.000 1.185 70 I CB 0.966 38.976 38.000 0.017 0.000 1.341 70 I HN 0.556 nan 8.210 nan 0.000 0.455 71 I N 6.424 127.004 120.570 0.017 0.000 2.465 71 I HA 0.342 4.512 4.170 0.000 0.000 0.291 71 I C -0.505 175.612 176.117 -0.000 0.000 1.014 71 I CA -1.040 60.266 61.300 0.010 0.000 1.093 71 I CB 1.800 39.803 38.000 0.005 0.000 1.267 71 I HN 0.504 nan 8.210 nan 0.000 0.431 72 Q N 4.087 123.895 119.800 0.012 0.000 2.304 72 Q HA 0.350 4.690 4.340 0.000 0.000 0.260 72 Q C -1.056 174.949 176.000 0.009 0.000 0.965 72 Q CA 0.007 55.822 55.803 0.020 0.000 0.898 72 Q CB 1.306 30.073 28.738 0.047 0.000 1.196 72 Q HN 0.440 nan 8.270 nan 0.000 0.402 73 V N 5.102 125.013 119.914 -0.004 0.000 2.417 73 V HA 0.652 4.772 4.120 0.000 0.000 0.291 73 V C -0.291 175.810 176.094 0.010 0.000 1.024 73 V CA -0.727 61.560 62.300 -0.020 0.000 0.861 73 V CB 1.214 33.010 31.823 -0.045 0.000 0.985 73 V HN 0.633 nan 8.190 nan 0.000 0.436 74 V N 1.896 121.827 119.914 0.027 0.000 3.074 74 V HA 0.915 5.036 4.120 0.000 0.000 0.314 74 V C -0.358 175.749 176.094 0.022 0.000 1.117 74 V CA -0.499 61.811 62.300 0.017 0.000 1.014 74 V CB 2.553 34.375 31.823 -0.002 0.000 1.057 74 V HN 0.722 nan 8.190 nan 0.000 0.438 75 S N 3.197 118.899 115.700 0.004 0.000 2.733 75 S HA 0.670 5.140 4.470 0.000 0.000 0.294 75 S C -0.909 173.686 174.600 -0.009 0.000 1.149 75 S CA -0.487 57.723 58.200 0.016 0.000 1.034 75 S CB 0.631 63.846 63.200 0.025 0.000 1.015 75 S HN 0.977 nan 8.310 nan 0.000 0.486 76 N N 2.103 120.800 118.700 -0.006 0.000 2.839 76 N HA 0.046 4.786 4.740 0.000 0.000 0.258 76 N C 0.403 175.912 175.510 -0.002 0.000 1.150 76 N CA -0.445 52.587 53.050 -0.031 0.000 0.957 76 N CB 1.100 39.529 38.487 -0.097 0.000 1.560 76 N HN 0.675 nan 8.380 nan 0.000 0.588 77 R N 1.143 121.662 120.500 0.031 0.000 2.341 77 R HA 0.021 4.361 4.340 0.000 0.000 0.213 77 R C 0.047 176.396 176.300 0.082 0.000 1.082 77 R CA 0.501 56.655 56.100 0.089 0.000 1.017 77 R CB -0.091 30.263 30.300 0.090 0.000 0.860 77 R HN 0.172 nan 8.270 nan 0.000 0.473 78 N N 1.159 119.844 118.700 -0.024 0.000 2.444 78 N HA 0.191 4.931 4.740 0.000 0.000 0.262 78 N C -2.105 173.254 175.510 -0.252 0.000 0.974 78 N CA -2.731 50.260 53.050 -0.098 0.000 0.933 78 N CB 1.984 40.421 38.487 -0.083 0.000 1.137 78 N HN -0.207 nan 8.380 nan 0.000 0.498 79 P HA -0.081 nan 4.420 nan 0.000 0.216 79 P C 1.077 178.079 177.300 -0.496 0.000 1.150 79 P CA 1.161 63.866 63.100 -0.659 0.000 0.837 79 P CB 0.433 31.492 31.700 -1.069 0.000 0.786 80 S N -0.300 115.193 115.700 -0.345 0.000 2.359 80 S HA -0.111 4.359 4.470 0.000 0.000 0.224 80 S C 1.556 176.010 174.600 -0.244 0.000 1.035 80 S CA 1.128 59.184 58.200 -0.240 0.000 1.018 80 S CB -1.126 61.980 63.200 -0.155 0.000 0.876 80 S HN 0.173 nan 8.310 nan 0.000 0.448 81 L N 1.380 122.459 121.223 -0.240 0.000 2.675 81 L HA 0.178 4.518 4.340 0.000 0.000 0.239 81 L C 0.016 176.693 176.870 -0.322 0.000 1.151 81 L CA -0.057 54.649 54.840 -0.223 0.000 0.905 81 L CB -0.720 41.241 42.059 -0.162 0.000 1.057 81 L HN 0.178 nan 8.230 nan 0.000 0.435 82 L N 2.006 122.923 121.223 -0.510 0.000 2.371 82 L HA 0.221 4.561 4.340 0.000 0.000 0.272 82 L C -1.390 175.004 176.870 -0.794 0.000 1.124 82 L CA -1.559 52.770 54.840 -0.852 0.000 0.816 82 L CB 0.653 41.824 42.059 -1.481 0.000 1.129 82 L HN -0.131 nan 8.230 nan 0.000 0.448 83 P HA -0.043 nan 4.420 nan 0.000 0.237 83 P C 0.378 177.743 177.300 0.108 0.000 1.723 83 P CA 0.258 63.221 63.100 -0.227 0.000 0.882 83 P CB -0.256 31.374 31.700 -0.116 0.000 1.810 84 W N 1.327 122.637 121.300 0.017 0.000 2.441 84 W HA -0.122 4.538 4.660 0.000 0.000 0.302 84 W C 2.492 179.028 176.519 0.029 0.000 1.191 84 W CA 0.284 57.648 57.345 0.032 0.000 1.327 84 W CB -0.429 29.062 29.460 0.053 0.000 1.128 84 W HN 0.052 nan 8.180 nan 0.000 0.522 85 K N 1.553 122.109 120.400 0.260 0.000 2.074 85 K HA -0.241 4.079 4.320 0.000 0.000 0.209 85 K C 1.383 178.057 176.600 0.123 0.000 1.048 85 K CA 2.189 58.569 56.287 0.155 0.000 0.926 85 K CB -0.548 32.007 32.500 0.093 0.000 0.713 85 K HN -0.019 nan 8.250 nan 0.000 0.444 86 E N 0.764 121.028 120.200 0.108 0.000 2.031 86 E HA -0.056 4.294 4.350 0.000 0.000 0.193 86 E C 1.781 178.440 176.600 0.099 0.000 0.994 86 E CA 1.505 57.954 56.400 0.081 0.000 0.800 86 E CB -0.272 29.460 29.700 0.053 0.000 0.752 86 E HN 0.312 nan 8.360 nan 0.000 0.447 87 L N 0.206 121.520 121.223 0.152 0.000 2.711 87 L HA 0.126 4.466 4.340 0.000 0.000 0.242 87 L C 0.886 177.817 176.870 0.102 0.000 1.153 87 L CA 0.202 55.125 54.840 0.140 0.000 0.898 87 L CB -0.709 41.479 42.059 0.214 0.000 1.044 87 L HN 0.296 nan 8.230 nan 0.000 0.437 88 G N 1.030 109.891 108.800 0.102 0.000 2.390 88 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 88 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 88 G C 0.330 175.255 174.900 0.041 0.000 1.002 88 G CA -0.174 44.969 45.100 0.071 0.000 0.979 88 G HN 0.211 nan 8.290 nan 0.000 0.513 89 I N 0.641 121.244 120.570 0.055 0.000 2.533 89 I HA 0.108 4.278 4.170 0.000 0.000 0.284 89 I C 0.928 177.024 176.117 -0.034 0.000 1.109 89 I CA -0.076 61.186 61.300 -0.062 0.000 1.412 89 I CB 0.886 38.748 38.000 -0.229 0.000 1.396 89 I HN 0.182 nan 8.210 nan 0.000 0.543 90 D N 6.071 126.428 120.400 -0.072 0.000 2.290 90 D HA 0.200 4.840 4.640 0.000 0.000 0.224 90 D C 0.600 176.960 176.300 0.101 0.000 0.967 90 D CA 1.145 55.172 54.000 0.045 0.000 0.893 90 D CB 0.818 41.449 40.800 -0.281 0.000 1.037 90 D HN 0.351 nan 8.370 nan 0.000 0.477 91 I N 1.607 122.138 120.570 -0.065 0.000 2.418 91 I HA 0.184 4.354 4.170 0.000 0.000 0.287 91 I C -0.762 175.214 176.117 -0.236 0.000 1.008 91 I CA -0.663 60.592 61.300 -0.074 0.000 1.104 91 I CB 2.900 40.873 38.000 -0.045 0.000 1.264 91 I HN -0.349 nan 8.210 nan 0.000 0.438 92 V N 7.087 126.828 119.914 -0.289 0.000 2.328 92 V HA 0.296 4.416 4.120 0.000 0.000 0.278 92 V C 0.344 176.215 176.094 -0.373 0.000 1.021 92 V CA -0.588 61.445 62.300 -0.444 0.000 0.838 92 V CB 1.596 33.056 31.823 -0.606 0.000 0.999 92 V HN 0.425 nan 8.190 nan 0.000 0.447 93 I N 4.436 124.777 120.570 -0.381 0.000 2.357 93 I HA 0.148 4.318 4.170 0.000 0.000 0.300 93 I C 0.763 176.708 176.117 -0.287 0.000 1.159 93 I CA -0.088 60.976 61.300 -0.393 0.000 1.339 93 I CB 0.115 37.702 38.000 -0.688 0.000 1.458 93 I HN 0.656 nan 8.210 nan 0.000 0.577 94 E N 4.967 125.028 120.200 -0.232 0.000 2.081 94 E HA 0.284 4.635 4.350 0.000 0.000 0.270 94 E C 0.768 177.365 176.600 -0.006 0.000 1.180 94 E CA -0.025 56.304 56.400 -0.119 0.000 0.926 94 E CB 0.228 29.887 29.700 -0.068 0.000 1.035 94 E HN 0.644 nan 8.360 nan 0.000 0.418 95 G N 2.923 111.747 108.800 0.039 0.000 4.803 95 G HA2 0.017 3.977 3.960 0.000 0.000 0.266 95 G HA3 0.017 3.977 3.960 0.000 0.000 0.266 95 G C 0.753 175.723 174.900 0.116 0.000 1.111 95 G CA 0.154 45.295 45.100 0.068 0.000 0.874 95 G HN 0.541 nan 8.290 nan 0.000 0.555 96 T N -3.834 110.822 114.554 0.171 0.000 3.044 96 T HA 0.338 4.688 4.350 0.000 0.000 0.255 96 T C 2.002 176.751 174.700 0.081 0.000 1.073 96 T CA 1.123 63.326 62.100 0.172 0.000 1.125 96 T CB 0.212 69.260 68.868 0.299 0.000 0.908 96 T HN 1.344 nan 8.240 nan 0.000 0.480 97 G N 0.896 109.735 108.800 0.065 0.000 2.157 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 97 G C 0.582 175.434 174.900 -0.080 0.000 0.979 97 G CA 0.426 45.528 45.100 0.004 0.000 0.650 97 G HN 1.641 nan 8.290 nan 0.000 0.529 98 V N -3.911 115.893 119.914 -0.185 0.000 3.017 98 V HA 0.787 4.908 4.120 0.000 0.000 0.354 98 V C -0.123 175.459 176.094 -0.854 0.000 1.389 98 V CA -0.571 61.442 62.300 -0.478 0.000 1.163 98 V CB -0.546 30.915 31.823 -0.604 0.000 1.178 98 V HN 0.486 nan 8.190 nan 0.000 0.547 99 F N 0.371 120.360 119.950 0.066 0.000 2.824 99 F HA 0.457 4.984 4.527 0.000 0.000 0.368 99 F C 0.679 176.523 175.800 0.074 0.000 1.398 99 F CA -0.241 57.807 58.000 0.081 0.000 1.142 99 F CB 1.510 40.592 39.000 0.136 0.000 1.997 99 F HN 0.022 nan 8.300 nan 0.000 0.598 100 V N -2.932 117.066 119.914 0.140 0.000 3.621 100 V HA 0.219 4.339 4.120 0.000 0.000 0.285 100 V C 0.496 176.644 176.094 0.090 0.000 1.346 100 V CA 0.257 62.618 62.300 0.102 0.000 1.104 100 V CB -0.238 31.615 31.823 0.049 0.000 0.913 100 V HN 0.348 nan 8.190 nan 0.000 0.432 101 D N -0.181 120.280 120.400 0.102 0.000 2.326 101 D HA 0.270 4.910 4.640 0.000 0.000 0.251 101 D C 0.918 177.276 176.300 0.098 0.000 1.023 101 D CA -0.809 53.239 54.000 0.080 0.000 0.966 101 D CB 1.831 42.669 40.800 0.063 0.000 1.156 101 D HN -0.032 nan 8.370 nan 0.000 0.494 102 R N 0.281 120.825 120.500 0.073 0.000 2.113 102 R HA -0.211 4.129 4.340 0.000 0.000 0.244 102 R C 1.945 178.294 176.300 0.081 0.000 1.142 102 R CA 1.941 58.085 56.100 0.073 0.000 0.953 102 R CB -0.147 30.184 30.300 0.052 0.000 0.860 102 R HN 0.625 nan 8.270 nan 0.000 0.438 103 E N -0.846 119.399 120.200 0.076 0.000 2.047 103 E HA -0.104 4.246 4.350 0.000 0.000 0.191 103 E C 1.947 178.609 176.600 0.102 0.000 0.987 103 E CA 1.213 57.657 56.400 0.073 0.000 0.799 103 E CB -0.131 29.605 29.700 0.061 0.000 0.752 103 E HN 0.470 nan 8.360 nan 0.000 0.449 104 G N -0.451 108.443 108.800 0.158 0.000 2.534 104 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 104 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 104 G C 1.253 176.321 174.900 0.279 0.000 1.128 104 G CA 0.697 45.971 45.100 0.289 0.000 0.784 104 G HN 0.333 nan 8.290 nan 0.000 0.542 105 A N -0.051 122.893 122.820 0.207 0.000 2.167 105 A HA 0.481 4.801 4.320 0.000 0.000 0.208 105 A C 2.407 180.096 177.584 0.176 0.000 1.198 105 A CA 1.145 53.319 52.037 0.227 0.000 0.863 105 A CB -0.129 18.997 19.000 0.209 0.000 0.904 105 A HN 0.322 nan 8.150 nan 0.000 0.484 106 G N 0.619 109.485 108.800 0.111 0.000 2.471 106 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 106 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 106 G C 1.485 176.424 174.900 0.064 0.000 1.125 106 G CA 1.007 46.160 45.100 0.088 0.000 0.775 106 G HN 0.544 nan 8.290 nan 0.000 0.548 107 K N -0.155 120.242 120.400 -0.005 0.000 2.044 107 K HA -0.164 4.156 4.320 0.000 0.000 0.210 107 K C 2.138 178.710 176.600 -0.047 0.000 1.049 107 K CA 1.313 57.544 56.287 -0.093 0.000 0.927 107 K CB -0.389 31.956 32.500 -0.257 0.000 0.713 107 K HN 0.326 nan 8.250 nan 0.000 0.443 108 H N 0.576 119.674 119.070 0.047 0.000 2.394 108 H HA -0.160 4.396 4.556 0.000 0.000 0.297 108 H C 2.191 177.677 175.328 0.263 0.000 1.113 108 H CA 1.589 57.778 56.048 0.235 0.000 1.277 108 H CB -0.199 29.677 29.762 0.190 0.000 1.370 108 H HN 0.234 nan 8.280 nan 0.000 0.506 109 I N 0.595 121.315 120.570 0.251 0.000 2.333 109 I HA -0.166 4.004 4.170 0.000 0.000 0.246 109 I C 2.262 178.459 176.117 0.133 0.000 1.106 109 I CA 0.804 62.211 61.300 0.177 0.000 1.411 109 I CB -0.171 37.901 38.000 0.119 0.000 1.082 109 I HN 0.200 nan 8.210 nan 0.000 0.420 110 E N 1.212 121.463 120.200 0.085 0.000 2.160 110 E HA -0.203 4.147 4.350 0.000 0.000 0.195 110 E C 2.080 178.703 176.600 0.038 0.000 0.991 110 E CA 1.265 57.691 56.400 0.042 0.000 0.810 110 E CB -0.174 29.529 29.700 0.005 0.000 0.742 110 E HN 0.487 nan 8.360 nan 0.000 0.466 111 A N 0.134 122.983 122.820 0.049 0.000 2.235 111 A HA 0.207 4.527 4.320 0.000 0.000 0.208 111 A C 1.673 179.330 177.584 0.122 0.000 1.172 111 A CA 0.936 52.973 52.037 0.001 0.000 0.786 111 A CB -0.151 18.750 19.000 -0.163 0.000 0.804 111 A HN 0.361 nan 8.150 nan 0.000 0.479 112 G N -2.777 106.137 108.800 0.191 0.000 2.192 112 G HA2 0.204 4.164 3.960 0.000 0.000 0.193 112 G HA3 0.204 4.164 3.960 0.000 0.000 0.193 112 G C 0.266 175.323 174.900 0.261 0.000 0.999 112 G CA 0.023 45.249 45.100 0.211 0.000 0.659 112 G HN 1.443 nan 8.290 nan 0.000 0.503 113 A N -0.018 122.982 122.820 0.301 0.000 2.304 113 A HA 0.796 5.116 4.320 0.000 0.000 0.301 113 A C 1.075 178.745 177.584 0.145 0.000 1.132 113 A CA 0.435 52.574 52.037 0.170 0.000 0.819 113 A CB 0.688 19.721 19.000 0.055 0.000 1.094 113 A HN 0.264 nan 8.150 nan 0.000 0.492 114 K N 0.142 120.633 120.400 0.152 0.000 2.262 114 K HA 0.100 4.420 4.320 0.000 0.000 0.200 114 K C 0.326 176.992 176.600 0.110 0.000 1.049 114 K CA 0.962 57.345 56.287 0.159 0.000 0.979 114 K CB 0.182 32.855 32.500 0.288 0.000 0.773 114 K HN 0.594 nan 8.250 nan 0.000 0.474 115 K N 0.263 120.742 120.400 0.131 0.000 2.532 115 K HA 0.383 4.703 4.320 0.000 0.000 0.265 115 K C -1.850 174.763 176.600 0.021 0.000 0.948 115 K CA -0.631 55.708 56.287 0.086 0.000 0.842 115 K CB 2.630 35.219 32.500 0.148 0.000 1.392 115 K HN -0.259 nan 8.250 nan 0.000 0.436 116 V N 3.529 123.446 119.914 0.004 0.000 2.638 116 V HA 0.521 4.641 4.120 0.000 0.000 0.306 116 V C -0.753 175.313 176.094 -0.046 0.000 1.052 116 V CA -0.771 61.496 62.300 -0.055 0.000 0.885 116 V CB 1.778 33.585 31.823 -0.027 0.000 0.999 116 V HN 0.637 nan 8.190 nan 0.000 0.424 117 I N 5.159 125.672 120.570 -0.096 0.000 2.390 117 I HA 0.443 4.613 4.170 0.000 0.000 0.283 117 I C -0.476 175.606 176.117 -0.059 0.000 1.016 117 I CA -0.315 60.940 61.300 -0.075 0.000 1.151 117 I CB 1.515 39.443 38.000 -0.120 0.000 1.293 117 I HN 0.466 nan 8.210 nan 0.000 0.458 118 I N 5.676 126.250 120.570 0.006 0.000 2.379 118 I HA 0.050 4.220 4.170 0.000 0.000 0.290 118 I C 1.179 177.344 176.117 0.081 0.000 1.063 118 I CA -0.147 61.178 61.300 0.041 0.000 1.351 118 I CB 1.130 39.171 38.000 0.068 0.000 1.410 118 I HN 0.594 nan 8.210 nan 0.000 0.505 119 T N 3.337 117.949 114.554 0.097 0.000 4.029 119 T HA 0.576 4.926 4.350 0.000 0.000 0.226 119 T C 0.094 174.899 174.700 0.176 0.000 0.838 119 T CA -0.301 61.939 62.100 0.233 0.000 0.907 119 T CB -0.469 68.543 68.868 0.240 0.000 1.296 119 T HN 0.760 nan 8.240 nan 0.000 0.711 120 A N 0.886 123.784 122.820 0.130 0.000 2.452 120 A HA 0.680 5.000 4.320 0.000 0.000 0.294 120 A C -2.968 174.643 177.584 0.046 0.000 1.010 120 A CA -1.464 50.594 52.037 0.035 0.000 0.613 120 A CB 0.073 19.073 19.000 0.000 0.000 1.363 120 A HN 0.238 nan 8.150 nan 0.000 0.463 121 P HA 0.184 nan 4.420 nan 0.000 0.335 121 P C -0.707 176.603 177.300 0.017 0.000 1.416 121 P CA 0.260 63.367 63.100 0.012 0.000 0.828 121 P CB 0.289 31.985 31.700 -0.008 0.000 1.966 122 K N -0.025 120.386 120.400 0.018 0.000 2.579 122 K HA 0.611 4.931 4.320 0.000 0.000 0.250 122 K C -0.033 176.576 176.600 0.015 0.000 0.952 122 K CA -0.097 56.198 56.287 0.012 0.000 0.857 122 K CB 1.057 33.565 32.500 0.013 0.000 1.123 122 K HN 0.843 nan 8.250 nan 0.000 0.433 123 G N 2.043 110.847 108.800 0.007 0.000 2.384 123 G HA2 -0.179 3.781 3.960 0.000 0.000 0.668 123 G HA3 -0.179 3.781 3.960 0.000 0.000 0.668 123 G C -0.647 174.252 174.900 -0.001 0.000 1.280 123 G CA -0.532 44.572 45.100 0.007 0.000 0.992 123 G HN 0.589 nan 8.290 nan 0.000 0.512 124 D N 0.069 120.468 120.400 -0.001 0.000 2.826 124 D HA 0.053 4.693 4.640 0.000 0.000 0.247 124 D C 0.782 177.077 176.300 -0.008 0.000 1.238 124 D CA 0.008 54.002 54.000 -0.009 0.000 0.894 124 D CB -0.411 40.385 40.800 -0.007 0.000 1.100 124 D HN 0.541 nan 8.370 nan 0.000 0.453 125 I N 1.104 121.671 120.570 -0.005 0.000 2.396 125 I HA 0.101 4.271 4.170 0.000 0.000 0.289 125 I C -1.930 174.166 176.117 -0.035 0.000 1.056 125 I CA -1.912 59.390 61.300 0.003 0.000 1.365 125 I CB 0.613 38.626 38.000 0.021 0.000 1.407 125 I HN -0.274 nan 8.210 nan 0.000 0.509 126 P HA 0.001 nan 4.420 nan 0.000 0.262 126 P C -0.790 176.348 177.300 -0.269 0.000 1.182 126 P CA 0.341 63.337 63.100 -0.173 0.000 0.761 126 P CB 0.372 32.059 31.700 -0.023 0.000 0.795 127 T N 3.450 117.735 114.554 -0.447 0.000 2.829 127 T HA 0.549 4.899 4.350 0.000 0.000 0.280 127 T C -0.906 173.478 174.700 -0.527 0.000 0.999 127 T CA -0.206 61.706 62.100 -0.313 0.000 0.983 127 T CB 0.542 69.319 68.868 -0.152 0.000 0.968 127 T HN 0.129 nan 8.240 nan 0.000 0.446 128 Y N 0.490 120.807 120.300 0.028 0.000 2.421 128 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 128 Y C -0.518 175.392 175.900 0.015 0.000 0.996 128 Y CA -1.152 56.963 58.100 0.025 0.000 1.046 128 Y CB 1.675 40.152 38.460 0.029 0.000 1.226 128 Y HN 0.318 nan 8.280 nan 0.000 0.445 129 V N 4.652 124.663 119.914 0.163 0.000 2.313 129 V HA 0.243 4.363 4.120 0.000 0.000 0.278 129 V C -0.323 175.820 176.094 0.082 0.000 1.017 129 V CA -1.153 61.204 62.300 0.094 0.000 0.823 129 V CB 0.951 32.804 31.823 0.051 0.000 1.010 129 V HN 0.631 nan 8.190 nan 0.000 0.443 130 V N 3.468 123.414 119.914 0.053 0.000 2.584 130 V HA 0.465 4.585 4.120 0.000 0.000 0.303 130 V C 1.427 177.544 176.094 0.038 0.000 1.035 130 V CA 1.091 63.409 62.300 0.030 0.000 1.172 130 V CB -0.561 31.255 31.823 -0.011 0.000 0.896 130 V HN 1.260 nan 8.190 nan 0.000 0.486 131 G N 2.217 111.044 108.800 0.045 0.000 2.307 131 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 131 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 131 G C 0.164 175.097 174.900 0.055 0.000 1.005 131 G CA 0.197 45.329 45.100 0.053 0.000 0.634 131 G HN 0.917 nan 8.290 nan 0.000 0.496 132 V N 1.627 121.575 119.914 0.056 0.000 6.292 132 V HA 0.235 4.355 4.120 0.000 0.000 0.171 132 V C 2.076 178.214 176.094 0.073 0.000 1.422 132 V CA 1.031 63.363 62.300 0.054 0.000 1.121 132 V CB -0.467 31.380 31.823 0.040 0.000 2.044 132 V HN 0.563 nan 8.190 nan 0.000 0.328 133 N N 1.257 120.014 118.700 0.095 0.000 2.571 133 N HA -0.008 4.732 4.740 0.000 0.000 0.189 133 N C 1.521 177.166 175.510 0.226 0.000 1.154 133 N CA 0.812 53.948 53.050 0.143 0.000 0.907 133 N CB -0.063 38.509 38.487 0.142 0.000 0.977 133 N HN 0.508 nan 8.380 nan 0.000 0.449 134 A N 1.462 124.390 122.820 0.180 0.000 2.054 134 A HA -0.258 4.062 4.320 0.000 0.000 0.223 134 A C 1.745 179.338 177.584 0.015 0.000 1.169 134 A CA 1.897 54.004 52.037 0.116 0.000 0.655 134 A CB -0.478 18.554 19.000 0.054 0.000 0.812 134 A HN 0.295 nan 8.150 nan 0.000 0.462 135 D N -0.597 119.835 120.400 0.053 0.000 2.224 135 D HA 0.085 4.725 4.640 0.000 0.000 0.205 135 D C 2.097 178.412 176.300 0.024 0.000 0.965 135 D CA 1.055 55.074 54.000 0.032 0.000 0.852 135 D CB -0.238 40.584 40.800 0.037 0.000 0.947 135 D HN 0.431 nan 8.370 nan 0.000 0.494 136 A N 0.123 122.996 122.820 0.087 0.000 2.125 136 A HA -0.181 4.139 4.320 0.000 0.000 0.219 136 A C 0.802 178.422 177.584 0.060 0.000 1.156 136 A CA 0.172 52.289 52.037 0.133 0.000 0.671 136 A CB -0.978 18.194 19.000 0.286 0.000 0.794 136 A HN 0.358 nan 8.150 nan 0.000 0.459 137 Y N 2.611 122.672 120.300 -0.397 0.000 2.865 137 Y HA 0.156 4.706 4.550 0.000 0.000 0.338 137 Y C 0.033 175.798 175.900 -0.226 0.000 1.269 137 Y CA -0.154 57.559 58.100 -0.644 0.000 1.585 137 Y CB -0.039 37.923 38.460 -0.830 0.000 1.224 137 Y HN 0.192 nan 8.280 nan 0.000 0.554 138 S N 5.749 120.993 115.700 -0.760 0.000 2.438 138 S HA 0.158 4.628 4.470 0.000 0.000 0.316 138 S C 0.379 174.354 174.600 -1.042 0.000 1.084 138 S CA -0.321 57.397 58.200 -0.804 0.000 1.107 138 S CB 0.343 63.299 63.200 -0.406 0.000 0.981 138 S HN 0.897 nan 8.310 nan 0.000 0.466 139 H N 1.561 120.085 119.070 -0.910 0.000 2.538 139 H HA -0.152 4.404 4.556 0.000 0.000 0.294 139 H C 0.745 175.897 175.328 -0.294 0.000 1.083 139 H CA 1.640 57.367 56.048 -0.535 0.000 1.233 139 H CB -0.838 28.721 29.762 -0.337 0.000 1.360 139 H HN 0.729 nan 8.280 nan 0.000 0.571 140 D N -0.288 119.902 120.400 -0.350 0.000 2.323 140 D HA 0.010 4.650 4.640 0.000 0.000 0.239 140 D C -0.270 175.986 176.300 -0.073 0.000 1.129 140 D CA -0.206 53.706 54.000 -0.147 0.000 0.865 140 D CB -0.042 40.633 40.800 -0.209 0.000 0.913 140 D HN 0.602 nan 8.370 nan 0.000 0.517 141 E N 0.577 120.763 120.200 -0.023 0.000 2.176 141 E HA 0.177 4.527 4.350 0.000 0.000 0.267 141 E C -1.793 174.870 176.600 0.107 0.000 0.893 141 E CA -2.063 54.380 56.400 0.071 0.000 0.761 141 E CB 2.314 32.108 29.700 0.158 0.000 1.133 141 E HN 0.036 nan 8.360 nan 0.000 0.409 142 P HA 0.068 nan 4.420 nan 0.000 0.220 142 P C 0.241 177.585 177.300 0.075 0.000 1.154 142 P CA 0.695 63.829 63.100 0.057 0.000 0.830 142 P CB 1.064 32.789 31.700 0.042 0.000 0.803 143 I N 1.817 122.438 120.570 0.085 0.000 2.436 143 I HA 0.404 4.574 4.170 0.000 0.000 0.289 143 I C 0.172 176.353 176.117 0.107 0.000 1.010 143 I CA -1.200 60.149 61.300 0.083 0.000 1.098 143 I CB 1.991 40.036 38.000 0.076 0.000 1.266 143 I HN -0.122 nan 8.210 nan 0.000 0.434 144 I N 1.903 122.536 120.570 0.105 0.000 2.969 144 I HA 0.682 4.852 4.170 0.000 0.000 0.307 144 I C -0.718 175.461 176.117 0.103 0.000 1.149 144 I CA -0.536 60.855 61.300 0.151 0.000 1.008 144 I CB 2.350 40.507 38.000 0.262 0.000 1.232 144 I HN 0.464 nan 8.210 nan 0.000 0.435 145 S N 2.036 117.795 115.700 0.097 0.000 2.593 145 S HA 0.418 4.888 4.470 0.000 0.000 0.297 145 S C -0.041 174.626 174.600 0.111 0.000 1.112 145 S CA -0.529 57.718 58.200 0.080 0.000 1.043 145 S CB 1.312 64.537 63.200 0.043 0.000 1.054 145 S HN 0.819 nan 8.310 nan 0.000 0.516 146 N N 2.071 120.849 118.700 0.129 0.000 2.234 146 N HA 0.471 5.211 4.740 0.000 0.000 0.227 146 N C 0.137 175.779 175.510 0.220 0.000 1.151 146 N CA 0.621 53.759 53.050 0.146 0.000 0.865 146 N CB 0.186 38.719 38.487 0.078 0.000 1.066 146 N HN 0.999 nan 8.380 nan 0.000 0.515 147 A N -0.676 122.237 122.820 0.155 0.000 6.507 147 A HA -0.139 4.181 4.320 0.000 0.000 0.242 147 A C 0.467 178.130 177.584 0.132 0.000 2.201 147 A CA 0.527 52.633 52.037 0.115 0.000 0.699 147 A CB -2.023 17.031 19.000 0.090 0.000 0.971 147 A HN 0.822 nan 8.150 nan 0.000 0.369 148 S N -1.451 114.267 115.700 0.029 0.000 2.713 148 S HA 0.497 4.967 4.470 0.000 0.000 0.277 148 S C 1.597 176.149 174.600 -0.081 0.000 1.168 148 S CA 0.305 58.443 58.200 -0.104 0.000 0.994 148 S CB 0.685 63.837 63.200 -0.079 0.000 1.054 148 S HN 2.255 nan 8.310 nan 0.000 0.555 149 C N 0.094 119.298 119.300 -0.160 0.000 2.462 149 C HA 0.023 4.483 4.460 0.000 0.000 0.278 149 C C 2.788 177.853 174.990 0.124 0.000 1.253 149 C CA 1.069 60.149 59.018 0.104 0.000 1.713 149 C CB -2.364 25.536 27.740 0.267 0.000 2.049 149 C HN 0.932 nan 8.230 nan 0.000 0.477 150 T N 1.288 115.923 114.554 0.135 0.000 2.737 150 T HA -0.183 4.167 4.350 0.000 0.000 0.269 150 T C 1.633 176.225 174.700 -0.181 0.000 1.040 150 T CA 2.364 64.420 62.100 -0.074 0.000 1.142 150 T CB -0.991 67.924 68.868 0.078 0.000 0.861 150 T HN 0.685 nan 8.240 nan 0.000 0.456 151 T N 1.779 116.286 114.554 -0.078 0.000 2.995 151 T HA 0.002 4.352 4.350 0.000 0.000 0.269 151 T C 1.737 176.393 174.700 -0.072 0.000 1.091 151 T CA 0.844 62.897 62.100 -0.078 0.000 1.128 151 T CB -0.342 68.507 68.868 -0.032 0.000 0.891 151 T HN 0.385 nan 8.240 nan 0.000 0.492 152 N N -0.324 118.365 118.700 -0.019 0.000 2.467 152 N HA 0.089 4.829 4.740 0.000 0.000 0.184 152 N C 1.556 177.040 175.510 -0.044 0.000 1.106 152 N CA 0.101 53.164 53.050 0.022 0.000 0.892 152 N CB -0.030 38.553 38.487 0.159 0.000 0.969 152 N HN 0.376 nan 8.380 nan 0.000 0.454 153 C N -1.078 118.111 119.300 -0.186 0.000 2.480 153 C HA 0.293 4.753 4.460 0.000 0.000 0.304 153 C C 2.307 177.205 174.990 -0.153 0.000 1.399 153 C CA -0.260 58.648 59.018 -0.183 0.000 1.900 153 C CB -0.977 26.427 27.740 -0.561 0.000 2.194 153 C HN 0.389 nan 8.230 nan 0.000 0.550 154 L N 2.741 123.781 121.223 -0.304 0.000 1.970 154 L HA 0.047 4.387 4.340 0.000 0.000 0.212 154 L C 2.699 179.144 176.870 -0.709 0.000 1.071 154 L CA 2.966 57.464 54.840 -0.571 0.000 0.751 154 L CB -1.143 40.709 42.059 -0.345 0.000 0.889 154 L HN 0.437 nan 8.230 nan 0.000 0.432 155 A N -0.114 122.491 122.820 -0.358 0.000 1.869 155 A HA -0.217 4.103 4.320 0.000 0.000 0.218 155 A C 0.257 177.706 177.584 -0.225 0.000 1.203 155 A CA 2.490 54.377 52.037 -0.251 0.000 0.638 155 A CB -2.289 16.637 19.000 -0.123 0.000 0.831 155 A HN 0.471 nan 8.150 nan 0.000 0.450 156 P HA -0.212 nan 4.420 nan 0.000 0.215 156 P C 1.444 178.768 177.300 0.039 0.000 1.163 156 P CA 1.894 64.982 63.100 -0.019 0.000 0.894 156 P CB -0.275 31.454 31.700 0.048 0.000 0.791 157 F N -2.410 117.537 119.950 -0.004 0.000 2.512 157 F HA 0.078 4.605 4.527 0.000 0.000 0.296 157 F C 1.656 177.526 175.800 0.117 0.000 1.110 157 F CA 0.356 58.378 58.000 0.036 0.000 1.446 157 F CB -1.665 37.246 39.000 -0.147 0.000 1.092 157 F HN -0.298 nan 8.300 nan 0.000 0.554 158 V N 1.505 121.228 119.914 -0.319 0.000 2.427 158 V HA -0.261 3.859 4.120 0.000 0.000 0.248 158 V C 2.724 178.831 176.094 0.022 0.000 1.051 158 V CA 2.146 64.362 62.300 -0.140 0.000 1.048 158 V CB -0.726 30.928 31.823 -0.281 0.000 0.666 158 V HN 0.466 nan 8.190 nan 0.000 0.456 159 K N 0.050 120.452 120.400 0.005 0.000 2.063 159 K HA -0.184 4.136 4.320 0.000 0.000 0.208 159 K C 2.045 178.698 176.600 0.088 0.000 1.048 159 K CA 1.880 58.190 56.287 0.039 0.000 0.928 159 K CB -0.181 32.338 32.500 0.032 0.000 0.713 159 K HN 0.344 nan 8.250 nan 0.000 0.442 160 V N 1.992 122.002 119.914 0.161 0.000 2.307 160 V HA -0.247 3.873 4.120 0.000 0.000 0.245 160 V C 2.399 178.603 176.094 0.185 0.000 1.045 160 V CA 1.550 63.958 62.300 0.180 0.000 1.024 160 V CB -0.400 31.610 31.823 0.312 0.000 0.651 160 V HN 0.317 nan 8.190 nan 0.000 0.449 161 L N 0.165 121.575 121.223 0.312 0.000 1.971 161 L HA -0.260 4.080 4.340 0.000 0.000 0.215 161 L C 2.372 179.393 176.870 0.251 0.000 1.072 161 L CA 2.397 57.458 54.840 0.369 0.000 0.758 161 L CB -0.905 41.366 42.059 0.353 0.000 0.889 161 L HN 0.443 nan 8.230 nan 0.000 0.433 162 D N 0.304 120.794 120.400 0.150 0.000 2.119 162 D HA -0.246 4.394 4.640 0.000 0.000 0.199 162 D C 1.792 178.120 176.300 0.046 0.000 0.987 162 D CA 1.436 55.489 54.000 0.089 0.000 0.858 162 D CB -0.130 40.701 40.800 0.051 0.000 1.008 162 D HN 0.211 nan 8.370 nan 0.000 0.450 163 Q N -0.544 119.267 119.800 0.018 0.000 2.486 163 Q HA -0.023 4.317 4.340 0.000 0.000 0.211 163 Q C 0.748 176.700 176.000 -0.080 0.000 0.949 163 Q CA 0.482 56.274 55.803 -0.018 0.000 0.998 163 Q CB 0.025 28.758 28.738 -0.009 0.000 1.004 163 Q HN 0.240 nan 8.270 nan 0.000 0.531 164 K N -1.713 118.606 120.400 -0.136 0.000 2.548 164 K HA 0.080 4.400 4.320 0.000 0.000 0.193 164 K C -0.400 175.842 176.600 -0.596 0.000 1.714 164 K CA 0.128 56.190 56.287 -0.376 0.000 1.024 164 K CB 0.845 33.041 32.500 -0.507 0.000 1.484 164 K HN 0.122 nan 8.250 nan 0.000 0.602 165 F N 0.382 120.327 119.950 -0.008 0.000 3.021 165 F HA 0.298 4.825 4.527 0.000 0.000 0.376 165 F C 0.238 176.031 175.800 -0.012 0.000 1.075 165 F CA 0.322 58.311 58.000 -0.018 0.000 1.073 165 F CB 1.531 40.515 39.000 -0.026 0.000 1.243 165 F HN 0.082 nan 8.300 nan 0.000 0.540 166 G N 2.473 111.360 108.800 0.146 0.000 3.413 166 G HA2 -0.248 3.712 3.960 0.000 0.000 0.556 166 G HA3 -0.248 3.712 3.960 0.000 0.000 0.556 166 G C -0.417 174.538 174.900 0.092 0.000 0.870 166 G CA -0.556 44.598 45.100 0.089 0.000 0.729 166 G HN 0.263 nan 8.290 nan 0.000 0.428 167 I N 4.360 124.972 120.570 0.069 0.000 2.257 167 I HA 0.169 4.339 4.170 0.000 0.000 0.290 167 I C 1.964 178.099 176.117 0.031 0.000 1.137 167 I CA -0.716 60.618 61.300 0.056 0.000 1.255 167 I CB 0.151 38.184 38.000 0.054 0.000 1.485 167 I HN 0.552 nan 8.210 nan 0.000 0.534 168 I N 4.243 124.828 120.570 0.024 0.000 2.118 168 I HA -0.300 3.870 4.170 0.000 0.000 0.241 168 I C 1.268 177.389 176.117 0.008 0.000 1.070 168 I CA 1.920 63.228 61.300 0.012 0.000 1.327 168 I CB -0.159 37.844 38.000 0.007 0.000 1.034 168 I HN 0.577 nan 8.210 nan 0.000 0.405 169 K N -1.456 118.949 120.400 0.008 0.000 1.761 169 K HA 0.681 5.001 4.320 0.000 0.000 0.267 169 K C -0.721 175.884 176.600 0.008 0.000 0.747 169 K CA -0.356 55.934 56.287 0.004 0.000 0.496 169 K CB 1.113 33.613 32.500 -0.000 0.000 2.314 169 K HN 0.169 nan 8.250 nan 0.000 0.786 170 G N 0.102 108.905 108.800 0.005 0.000 2.379 170 G HA2 0.212 4.172 3.960 0.000 0.000 0.609 170 G HA3 0.212 4.172 3.960 0.000 0.000 0.609 170 G C -1.242 173.661 174.900 0.005 0.000 1.484 170 G CA -0.331 44.776 45.100 0.010 0.000 0.921 170 G HN 0.457 nan 8.290 nan 0.000 0.658 171 T N 0.721 115.280 114.554 0.008 0.000 2.905 171 T HA 0.873 5.223 4.350 0.000 0.000 0.283 171 T C -0.410 174.296 174.700 0.010 0.000 1.031 171 T CA -0.245 61.857 62.100 0.004 0.000 1.002 171 T CB 1.515 70.383 68.868 0.001 0.000 1.200 171 T HN 1.613 nan 8.240 nan 0.000 0.560 172 M N 2.234 121.837 119.600 0.005 0.000 2.373 172 M HA 0.412 4.892 4.480 0.000 0.000 0.290 172 M C -2.117 174.187 176.300 0.007 0.000 1.143 172 M CA -0.232 55.074 55.300 0.011 0.000 0.949 172 M CB 1.522 34.125 32.600 0.006 0.000 1.756 172 M HN 0.693 nan 8.290 nan 0.000 0.494 173 T N 2.576 117.136 114.554 0.010 0.000 2.921 173 T HA 0.515 4.865 4.350 0.000 0.000 0.297 173 T C -0.964 173.749 174.700 0.022 0.000 1.013 173 T CA -0.375 61.733 62.100 0.012 0.000 0.990 173 T CB 1.815 70.685 68.868 0.004 0.000 1.023 173 T HN 0.687 nan 8.240 nan 0.000 0.447 174 T N 1.953 116.537 114.554 0.049 0.000 2.797 174 T HA 0.488 4.838 4.350 0.000 0.000 0.279 174 T C -0.343 174.411 174.700 0.090 0.000 0.991 174 T CA -0.433 61.723 62.100 0.093 0.000 0.979 174 T CB 0.608 69.594 68.868 0.195 0.000 0.943 174 T HN 0.507 nan 8.240 nan 0.000 0.444 175 T N 5.898 120.480 114.554 0.046 0.000 2.875 175 T HA 0.246 4.596 4.350 0.000 0.000 0.307 175 T C -0.336 174.395 174.700 0.051 0.000 1.013 175 T CA -0.411 61.710 62.100 0.035 0.000 0.970 175 T CB -0.365 68.493 68.868 -0.017 0.000 0.986 175 T HN 0.547 nan 8.240 nan 0.000 0.536 176 H N 1.800 120.864 119.070 -0.009 0.000 2.463 176 H HA 0.419 4.975 4.556 0.000 0.000 0.332 176 H C 0.060 175.358 175.328 -0.051 0.000 1.127 176 H CA -0.394 55.634 56.048 -0.033 0.000 1.238 176 H CB 1.458 31.229 29.762 0.015 0.000 1.478 176 H HN 0.435 nan 8.280 nan 0.000 0.499 177 S N 3.018 118.655 115.700 -0.105 0.000 2.593 177 S HA 0.057 4.527 4.470 0.000 0.000 0.269 177 S C -0.458 174.195 174.600 0.088 0.000 1.334 177 S CA -0.501 57.622 58.200 -0.130 0.000 1.015 177 S CB 0.082 63.127 63.200 -0.259 0.000 0.912 177 S HN 0.468 nan 8.310 nan 0.000 0.541 178 Y N 0.316 120.679 120.300 0.105 0.000 2.330 178 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 178 Y C 0.653 176.609 175.900 0.094 0.000 1.278 178 Y CA -1.236 56.918 58.100 0.090 0.000 1.453 178 Y CB -0.726 37.762 38.460 0.046 0.000 1.342 178 Y HN 0.603 nan 8.280 nan 0.000 0.590 179 T N -2.683 112.081 114.554 0.349 0.000 2.887 179 T HA 0.513 4.863 4.350 0.000 0.000 0.292 179 T C 1.084 175.868 174.700 0.140 0.000 1.087 179 T CA -0.555 61.683 62.100 0.231 0.000 1.009 179 T CB 1.277 70.233 68.868 0.148 0.000 1.203 179 T HN 0.890 nan 8.240 nan 0.000 0.518 180 G N 0.039 108.901 108.800 0.103 0.000 2.485 180 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 180 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 180 G C 1.022 175.957 174.900 0.058 0.000 1.115 180 G CA 1.291 46.427 45.100 0.059 0.000 0.751 180 G HN 0.904 nan 8.290 nan 0.000 0.567 181 D N 0.094 120.541 120.400 0.078 0.000 2.123 181 D HA -0.070 4.570 4.640 0.000 0.000 0.196 181 D C 1.703 178.106 176.300 0.172 0.000 0.992 181 D CA 0.647 54.725 54.000 0.129 0.000 0.833 181 D CB -0.053 40.825 40.800 0.130 0.000 0.954 181 D HN 0.423 nan 8.370 nan 0.000 0.455 182 Q N 0.176 120.016 119.800 0.066 0.000 2.454 182 Q HA 0.179 4.519 4.340 0.000 0.000 0.247 182 Q C -0.106 175.888 176.000 -0.010 0.000 1.028 182 Q CA -0.182 55.614 55.803 -0.012 0.000 0.910 182 Q CB 0.732 29.452 28.738 -0.031 0.000 1.276 182 Q HN 0.137 nan 8.270 nan 0.000 0.489 183 R N 1.458 121.942 120.500 -0.028 0.000 2.428 183 R HA 0.122 4.462 4.340 0.000 0.000 0.294 183 R C 0.722 176.971 176.300 -0.085 0.000 1.000 183 R CA -0.499 55.586 56.100 -0.026 0.000 0.960 183 R CB 0.458 30.764 30.300 0.009 0.000 1.076 183 R HN 0.599 nan 8.270 nan 0.000 0.475 184 L N 1.916 123.088 121.223 -0.086 0.000 2.012 184 L HA -0.039 4.301 4.340 0.000 0.000 0.210 184 L C 0.543 177.367 176.870 -0.076 0.000 1.073 184 L CA 2.029 56.803 54.840 -0.110 0.000 0.748 184 L CB -0.093 41.919 42.059 -0.079 0.000 0.891 184 L HN 0.507 nan 8.230 nan 0.000 0.431 185 L N -1.762 119.435 121.223 -0.045 0.000 2.293 185 L HA 0.338 4.678 4.340 0.000 0.000 0.264 185 L C -0.442 176.416 176.870 -0.020 0.000 1.029 185 L CA -1.252 53.571 54.840 -0.029 0.000 0.897 185 L CB 0.529 42.577 42.059 -0.018 0.000 1.497 185 L HN -0.218 nan 8.230 nan 0.000 0.495 186 D N 1.251 121.644 120.400 -0.012 0.000 2.339 186 D HA 0.481 5.121 4.640 0.000 0.000 0.256 186 D C -0.459 175.842 176.300 0.003 0.000 1.214 186 D CA 0.430 54.426 54.000 -0.006 0.000 0.877 186 D CB 1.352 42.150 40.800 -0.005 0.000 1.111 186 D HN 0.564 nan 8.370 nan 0.000 0.478 187 A N 1.997 124.825 122.820 0.013 0.000 2.599 187 A HA 0.524 4.844 4.320 0.000 0.000 0.290 187 A C 0.227 177.841 177.584 0.050 0.000 1.101 187 A CA -0.707 51.345 52.037 0.024 0.000 0.674 187 A CB 0.923 19.934 19.000 0.019 0.000 1.277 187 A HN 0.378 nan 8.150 nan 0.000 0.419 191 R N 1.974 122.529 120.500 0.091 0.000 2.165 191 R HA -0.161 4.179 4.340 0.000 0.000 0.254 191 R C 0.207 176.601 176.300 0.156 0.000 1.153 191 R CA 2.076 58.232 56.100 0.093 0.000 0.971 191 R CB -0.085 30.230 30.300 0.026 0.000 0.878 191 R HN 0.274 nan 8.270 nan 0.000 0.449 192 D N 0.974 121.559 120.400 0.309 0.000 2.456 192 D HA 0.048 4.688 4.640 0.000 0.000 0.219 192 D C 1.221 177.527 176.300 0.009 0.000 1.126 192 D CA -0.302 53.761 54.000 0.104 0.000 0.890 192 D CB 0.902 41.723 40.800 0.036 0.000 1.025 192 D HN 0.046 nan 8.370 nan 0.000 0.511 193 L N 3.799 125.033 121.223 0.018 0.000 2.054 193 L HA -0.258 4.082 4.340 0.000 0.000 0.220 193 L C 2.306 179.150 176.870 -0.044 0.000 1.081 193 L CA 1.685 56.524 54.840 -0.002 0.000 0.780 193 L CB -1.013 41.047 42.059 0.002 0.000 0.893 193 L HN 0.500 nan 8.230 nan 0.000 0.438 194 R N -0.386 120.081 120.500 -0.055 0.000 2.159 194 R HA -0.138 4.202 4.340 0.000 0.000 0.237 194 R C 2.145 178.372 176.300 -0.121 0.000 1.131 194 R CA 0.965 57.024 56.100 -0.067 0.000 0.982 194 R CB -0.182 30.088 30.300 -0.051 0.000 0.868 194 R HN 0.493 nan 8.270 nan 0.000 0.453 195 R N -0.300 120.061 120.500 -0.232 0.000 2.300 195 R HA 0.159 4.499 4.340 0.000 0.000 0.199 195 R C 1.667 177.726 176.300 -0.401 0.000 0.920 195 R CA 0.502 56.361 56.100 -0.401 0.000 1.046 195 R CB 0.304 30.157 30.300 -0.744 0.000 0.984 195 R HN 0.090 nan 8.270 nan 0.000 0.493 196 A N 1.424 124.113 122.820 -0.219 0.000 2.206 196 A HA 0.024 4.344 4.320 0.000 0.000 0.211 196 A C 0.512 178.071 177.584 -0.042 0.000 1.158 196 A CA 0.225 52.230 52.037 -0.055 0.000 0.761 196 A CB 0.057 19.072 19.000 0.024 0.000 0.801 196 A HN 0.005 nan 8.150 nan 0.000 0.473 197 R N -0.025 120.437 120.500 -0.064 0.000 2.441 197 R HA 0.387 4.727 4.340 0.000 0.000 0.284 197 R C 0.347 176.622 176.300 -0.041 0.000 1.070 197 R CA 0.228 56.304 56.100 -0.040 0.000 1.047 197 R CB -0.106 30.175 30.300 -0.033 0.000 1.016 197 R HN 0.170 nan 8.270 nan 0.000 0.477 198 A N 2.804 125.606 122.820 -0.031 0.000 3.227 198 A HA 0.081 4.401 4.320 0.000 0.000 0.283 198 A C 1.689 179.248 177.584 -0.043 0.000 2.055 198 A CA 0.755 52.768 52.037 -0.041 0.000 1.475 198 A CB -0.940 18.044 19.000 -0.027 0.000 0.905 198 A HN 0.840 nan 8.150 nan 0.000 0.593 199 A N 1.716 124.498 122.820 -0.063 0.000 2.082 199 A HA -0.135 4.186 4.320 0.000 0.000 0.224 199 A C 2.439 180.043 177.584 0.033 0.000 1.179 199 A CA 2.549 54.572 52.037 -0.023 0.000 0.670 199 A CB -0.793 18.154 19.000 -0.088 0.000 0.817 199 A HN 1.684 nan 8.150 nan 0.000 0.475 200 A N -0.914 121.860 122.820 -0.077 0.000 1.940 200 A HA 0.047 4.367 4.320 0.000 0.000 0.219 200 A C 2.068 179.711 177.584 0.097 0.000 1.176 200 A CA 1.621 53.672 52.037 0.023 0.000 0.631 200 A CB -0.390 18.585 19.000 -0.041 0.000 0.814 200 A HN 0.542 nan 8.150 nan 0.000 0.446 201 L N -0.714 120.540 121.223 0.052 0.000 2.292 201 L HA 0.099 4.439 4.340 0.000 0.000 0.196 201 L C 1.361 178.264 176.870 0.054 0.000 1.246 201 L CA 0.314 55.183 54.840 0.049 0.000 0.864 201 L CB -1.298 40.776 42.059 0.025 0.000 1.044 201 L HN 0.482 nan 8.230 nan 0.000 0.504 202 N N 0.645 119.368 118.700 0.038 0.000 2.240 202 N HA 0.085 4.825 4.740 0.000 0.000 0.245 202 N C -0.558 174.981 175.510 0.048 0.000 1.311 202 N CA 0.073 53.144 53.050 0.035 0.000 0.873 202 N CB 0.142 38.641 38.487 0.020 0.000 1.049 202 N HN 0.158 nan 8.380 nan 0.000 0.466 203 I N -0.685 119.907 120.570 0.036 0.000 2.465 203 I HA 0.343 4.513 4.170 0.000 0.000 0.291 203 I C -1.054 175.079 176.117 0.026 0.000 1.014 203 I CA -1.092 60.231 61.300 0.039 0.000 1.093 203 I CB 1.784 39.803 38.000 0.031 0.000 1.267 203 I HN 0.245 nan 8.210 nan 0.000 0.431 204 V N 7.603 127.534 119.914 0.028 0.000 2.540 204 V HA 0.478 4.598 4.120 0.000 0.000 0.302 204 V C -2.535 173.562 176.094 0.004 0.000 1.035 204 V CA -1.763 60.541 62.300 0.007 0.000 0.873 204 V CB 1.921 33.739 31.823 -0.008 0.000 0.992 204 V HN 0.544 nan 8.190 nan 0.000 0.428 205 P HA 0.672 nan 4.420 nan 0.000 0.290 205 P C -0.710 176.579 177.300 -0.019 0.000 1.283 205 P CA -0.411 62.685 63.100 -0.006 0.000 0.869 205 P CB 1.760 33.458 31.700 -0.004 0.000 1.100 206 T N -0.012 114.530 114.554 -0.021 0.000 2.786 206 T HA 0.390 4.740 4.350 0.000 0.000 0.316 206 T C -0.296 174.388 174.700 -0.027 0.000 1.503 206 T CA -0.342 61.739 62.100 -0.030 0.000 1.019 206 T CB 0.417 69.257 68.868 -0.047 0.000 1.415 206 T HN 0.214 nan 8.240 nan 0.000 0.496 207 S N 0.974 116.659 115.700 -0.025 0.000 2.611 207 S HA 0.461 4.931 4.470 0.000 0.000 0.252 207 S C 0.194 174.776 174.600 -0.030 0.000 1.369 207 S CA 0.123 58.309 58.200 -0.022 0.000 0.975 207 S CB 0.459 63.649 63.200 -0.017 0.000 0.937 207 S HN 0.997 nan 8.310 nan 0.000 0.584 208 T N -0.605 113.933 114.554 -0.027 0.000 3.952 208 T HA 0.253 4.603 4.350 0.000 0.000 0.221 208 T C 0.426 175.109 174.700 -0.028 0.000 0.568 208 T CA 0.001 62.082 62.100 -0.032 0.000 0.883 208 T CB -0.966 67.884 68.868 -0.031 0.000 1.313 208 T HN 0.786 nan 8.240 nan 0.000 0.492 209 G N 1.618 110.401 108.800 -0.028 0.000 2.843 209 G HA2 0.249 4.209 3.960 0.000 0.000 0.205 209 G HA3 0.249 4.209 3.960 0.000 0.000 0.205 209 G C 1.615 176.496 174.900 -0.032 0.000 1.160 209 G CA 0.689 45.773 45.100 -0.027 0.000 0.819 209 G HN 1.101 nan 8.290 nan 0.000 0.516 210 A N 0.816 123.616 122.820 -0.034 0.000 1.948 210 A HA 0.106 4.426 4.320 0.000 0.000 0.220 210 A C 2.764 180.318 177.584 -0.049 0.000 1.177 210 A CA 2.248 54.261 52.037 -0.041 0.000 0.636 210 A CB -0.560 18.418 19.000 -0.037 0.000 0.815 210 A HN 0.720 nan 8.150 nan 0.000 0.449 211 A N -0.415 122.380 122.820 -0.042 0.000 1.832 211 A HA -0.141 4.179 4.320 0.000 0.000 0.214 211 A C 2.131 179.689 177.584 -0.043 0.000 1.200 211 A CA 1.941 53.951 52.037 -0.044 0.000 0.610 211 A CB -0.578 18.402 19.000 -0.032 0.000 0.842 211 A HN 0.509 nan 8.150 nan 0.000 0.444 212 K N -0.413 119.966 120.400 -0.035 0.000 2.044 212 K HA -0.188 4.132 4.320 0.000 0.000 0.210 212 K C 2.183 178.760 176.600 -0.038 0.000 1.049 212 K CA 1.417 57.684 56.287 -0.032 0.000 0.927 212 K CB -0.428 32.056 32.500 -0.027 0.000 0.713 212 K HN 0.400 nan 8.250 nan 0.000 0.443 213 A N 0.758 123.554 122.820 -0.040 0.000 1.873 213 A HA -0.263 4.057 4.320 0.000 0.000 0.219 213 A C 2.167 179.721 177.584 -0.049 0.000 1.269 213 A CA 2.615 54.626 52.037 -0.042 0.000 0.671 213 A CB -1.321 17.655 19.000 -0.040 0.000 0.842 213 A HN 0.198 nan 8.150 nan 0.000 0.460 214 V N -0.062 119.817 119.914 -0.059 0.000 2.495 214 V HA -0.375 3.745 4.120 0.000 0.000 0.260 214 V C 2.881 178.942 176.094 -0.055 0.000 1.097 214 V CA 2.314 64.573 62.300 -0.068 0.000 1.105 214 V CB -1.689 30.078 31.823 -0.092 0.000 0.678 214 V HN 0.727 nan 8.190 nan 0.000 0.469 215 A N -0.085 122.706 122.820 -0.048 0.000 1.940 215 A HA -0.155 4.166 4.320 0.000 0.000 0.219 215 A C 2.190 179.749 177.584 -0.041 0.000 1.176 215 A CA 1.965 53.978 52.037 -0.040 0.000 0.631 215 A CB -0.458 18.521 19.000 -0.035 0.000 0.814 215 A HN 0.562 nan 8.150 nan 0.000 0.446 216 L N -0.199 120.994 121.223 -0.050 0.000 2.093 216 L HA -0.139 4.201 4.340 0.000 0.000 0.208 216 L C 2.437 179.268 176.870 -0.065 0.000 1.085 216 L CA 1.500 56.301 54.840 -0.064 0.000 0.755 216 L CB -0.552 41.460 42.059 -0.079 0.000 0.904 216 L HN 0.438 nan 8.230 nan 0.000 0.435 217 V N -3.783 116.101 119.914 -0.050 0.000 3.506 217 V HA 0.152 4.272 4.120 0.000 0.000 0.263 217 V C 0.881 176.966 176.094 -0.016 0.000 1.203 217 V CA 0.244 62.528 62.300 -0.027 0.000 1.133 217 V CB -0.018 31.798 31.823 -0.013 0.000 0.802 217 V HN 0.241 nan 8.190 nan 0.000 0.459 218 L N 0.774 121.981 121.223 -0.027 0.000 2.489 218 L HA 0.405 4.745 4.340 0.000 0.000 0.257 218 L C -2.026 174.830 176.870 -0.022 0.000 1.215 218 L CA -1.355 53.473 54.840 -0.021 0.000 0.915 218 L CB 2.052 44.094 42.059 -0.029 0.000 1.146 218 L HN -0.002 nan 8.230 nan 0.000 0.494 219 P HA -0.183 nan 4.420 nan 0.000 0.214 219 P C 1.039 178.330 177.300 -0.015 0.000 1.169 219 P CA 1.504 64.593 63.100 -0.018 0.000 0.908 219 P CB 0.213 31.905 31.700 -0.014 0.000 0.791 220 N N -1.178 117.516 118.700 -0.010 0.000 2.242 220 N HA -0.199 4.541 4.740 0.000 0.000 0.193 220 N C 1.225 176.730 175.510 -0.008 0.000 1.000 220 N CA 0.878 53.924 53.050 -0.007 0.000 0.885 220 N CB -0.828 37.658 38.487 -0.002 0.000 0.988 220 N HN 0.070 nan 8.380 nan 0.000 0.444 221 L N 0.796 122.010 121.223 -0.014 0.000 2.592 221 L HA 0.176 4.516 4.340 0.000 0.000 0.227 221 L C 0.558 177.416 176.870 -0.020 0.000 1.127 221 L CA 0.288 55.118 54.840 -0.017 0.000 0.884 221 L CB -0.569 41.475 42.059 -0.026 0.000 1.065 221 L HN -0.005 nan 8.230 nan 0.000 0.457 222 K N -0.180 120.209 120.400 -0.019 0.000 2.580 222 K HA -0.006 4.314 4.320 0.000 0.000 0.278 222 K C 1.366 177.956 176.600 -0.018 0.000 0.960 222 K CA 0.945 57.219 56.287 -0.020 0.000 0.988 222 K CB 0.083 32.572 32.500 -0.018 0.000 0.887 222 K HN 0.356 nan 8.250 nan 0.000 0.509 223 G N 2.556 111.345 108.800 -0.018 0.000 2.271 223 G HA2 -0.392 3.568 3.960 0.000 0.000 0.277 223 G HA3 -0.392 3.568 3.960 0.000 0.000 0.277 223 G C 0.831 175.723 174.900 -0.014 0.000 1.004 223 G CA 1.654 46.744 45.100 -0.016 0.000 0.679 223 G HN 0.799 nan 8.290 nan 0.000 0.540 224 K N -0.266 120.125 120.400 -0.014 0.000 1.979 224 K HA 0.230 4.550 4.320 0.000 0.000 0.213 224 K C 1.851 178.443 176.600 -0.013 0.000 1.036 224 K CA 0.768 57.048 56.287 -0.012 0.000 0.954 224 K CB -0.303 32.191 32.500 -0.010 0.000 0.743 224 K HN 0.391 nan 8.250 nan 0.000 0.443 225 L N 0.738 121.951 121.223 -0.018 0.000 2.309 225 L HA -0.089 4.251 4.340 0.000 0.000 0.225 225 L C 0.364 177.223 176.870 -0.019 0.000 1.209 225 L CA 0.128 54.956 54.840 -0.019 0.000 0.822 225 L CB -0.357 41.684 42.059 -0.031 0.000 1.148 225 L HN 0.488 nan 8.230 nan 0.000 0.591 226 N N -2.775 115.913 118.700 -0.019 0.000 4.149 226 N HA 0.468 5.208 4.740 0.000 0.000 0.231 226 N C -0.991 174.511 175.510 -0.014 0.000 1.279 226 N CA 0.352 53.392 53.050 -0.017 0.000 0.757 226 N CB 0.379 38.858 38.487 -0.014 0.000 1.534 226 N HN 1.054 nan 8.380 nan 0.000 0.414 227 G N -0.711 108.082 108.800 -0.012 0.000 2.345 227 G HA2 0.461 4.421 3.960 0.000 0.000 0.285 227 G HA3 0.461 4.421 3.960 0.000 0.000 0.285 227 G C -1.856 173.039 174.900 -0.007 0.000 1.297 227 G CA -0.134 44.961 45.100 -0.007 0.000 0.875 227 G HN 1.187 nan 8.290 nan 0.000 0.506 228 I N -2.797 117.772 120.570 -0.002 0.000 3.467 228 I HA 0.996 5.166 4.170 0.000 0.000 0.314 228 I C -0.455 175.666 176.117 0.006 0.000 1.177 228 I CA -1.258 60.040 61.300 -0.003 0.000 0.943 228 I CB 1.134 39.132 38.000 -0.003 0.000 1.338 228 I HN 1.931 nan 8.210 nan 0.000 0.482 229 A N 1.533 124.356 122.820 0.004 0.000 2.454 229 A HA 0.845 5.165 4.320 0.000 0.000 0.302 229 A C -1.497 176.100 177.584 0.021 0.000 1.079 229 A CA -0.604 51.445 52.037 0.020 0.000 0.731 229 A CB 1.690 20.691 19.000 0.002 0.000 1.299 229 A HN 0.699 nan 8.150 nan 0.000 0.413 230 L N 2.431 123.680 121.223 0.042 0.000 2.316 230 L HA 0.441 4.781 4.340 0.000 0.000 0.280 230 L C -0.219 176.689 176.870 0.064 0.000 1.006 230 L CA -0.772 54.092 54.840 0.040 0.000 0.836 230 L CB 1.411 43.489 42.059 0.032 0.000 1.221 230 L HN 0.602 nan 8.230 nan 0.000 0.418 231 R N 3.509 124.043 120.500 0.057 0.000 2.248 231 R HA 0.293 4.633 4.340 0.000 0.000 0.337 231 R C -0.483 175.869 176.300 0.086 0.000 1.106 231 R CA -0.314 55.837 56.100 0.086 0.000 0.959 231 R CB 0.711 31.059 30.300 0.079 0.000 1.075 231 R HN 0.425 nan 8.270 nan 0.000 0.480 232 V N 0.864 120.819 119.914 0.069 0.000 2.713 232 V HA 0.505 4.625 4.120 0.000 0.000 0.307 232 V C -2.153 173.956 176.094 0.025 0.000 1.052 232 V CA -2.732 59.597 62.300 0.049 0.000 0.967 232 V CB 1.881 33.720 31.823 0.028 0.000 1.019 232 V HN 0.378 nan 8.190 nan 0.000 0.459 233 P HA 0.141 nan 4.420 nan 0.000 0.238 233 P C -0.366 176.866 177.300 -0.113 0.000 1.649 233 P CA 0.649 63.800 63.100 0.086 0.000 0.960 233 P CB -0.854 30.927 31.700 0.136 0.000 1.911 234 T N -1.721 112.605 114.554 -0.379 0.000 2.841 234 T HA 0.316 4.666 4.350 0.000 0.000 0.285 234 T C -1.907 172.380 174.700 -0.688 0.000 0.991 234 T CA -2.425 59.459 62.100 -0.361 0.000 0.966 234 T CB 2.199 70.954 68.868 -0.189 0.000 0.962 234 T HN -0.110 nan 8.240 nan 0.000 0.438 235 P HA -0.145 nan 4.420 nan 0.000 0.216 235 P C 0.246 177.413 177.300 -0.222 0.000 1.153 235 P CA 1.286 64.181 63.100 -0.341 0.000 0.858 235 P CB 0.170 31.836 31.700 -0.056 0.000 0.789 236 N N -2.552 116.040 118.700 -0.180 0.000 2.710 236 N HA 0.399 5.139 4.740 0.000 0.000 0.257 236 N C -1.975 173.454 175.510 -0.135 0.000 1.327 236 N CA -0.541 52.431 53.050 -0.129 0.000 0.861 236 N CB 1.529 39.985 38.487 -0.051 0.000 1.532 236 N HN -0.236 nan 8.380 nan 0.000 0.499 237 V N 0.178 119.990 119.914 -0.169 0.000 3.199 237 V HA -0.023 4.097 4.120 0.000 0.000 0.462 237 V C -0.850 175.086 176.094 -0.264 0.000 0.682 237 V CA -0.183 62.023 62.300 -0.157 0.000 2.001 237 V CB -1.146 30.668 31.823 -0.015 0.000 2.468 237 V HN 0.813 nan 8.190 nan 0.000 0.496 238 S N 1.959 117.367 115.700 -0.486 0.000 2.697 238 S HA 0.948 5.418 4.470 0.000 0.000 0.289 238 S C -0.741 173.643 174.600 -0.359 0.000 1.149 238 S CA -0.278 57.574 58.200 -0.581 0.000 0.850 238 S CB 2.545 65.071 63.200 -1.124 0.000 1.151 238 S HN 1.783 nan 8.310 nan 0.000 0.491 239 V N 1.908 121.731 119.914 -0.153 0.000 2.817 239 V HA 0.637 4.757 4.120 0.000 0.000 0.303 239 V C -1.087 175.004 176.094 -0.004 0.000 1.151 239 V CA -0.644 61.550 62.300 -0.177 0.000 0.929 239 V CB 1.683 32.910 31.823 -0.993 0.000 1.030 239 V HN 0.874 nan 8.190 nan 0.000 0.427 240 V N 2.702 122.646 119.914 0.050 0.000 2.743 240 V HA 0.799 4.919 4.120 0.000 0.000 0.301 240 V C -0.368 175.690 176.094 -0.059 0.000 1.057 240 V CA -0.142 62.180 62.300 0.036 0.000 1.006 240 V CB 1.694 33.560 31.823 0.071 0.000 1.024 240 V HN 1.004 nan 8.190 nan 0.000 0.473 241 D N 3.032 123.419 120.400 -0.022 0.000 2.378 241 D HA 0.477 5.117 4.640 0.000 0.000 0.265 241 D C -0.549 175.757 176.300 0.009 0.000 1.229 241 D CA -0.392 53.586 54.000 -0.038 0.000 0.914 241 D CB 0.811 41.577 40.800 -0.056 0.000 1.140 241 D HN 0.952 nan 8.370 nan 0.000 0.516 242 L N 0.116 121.370 121.223 0.052 0.000 2.304 242 L HA 0.934 5.274 4.340 0.000 0.000 0.268 242 L C -1.306 175.600 176.870 0.060 0.000 1.010 242 L CA -0.932 53.950 54.840 0.069 0.000 0.813 242 L CB 2.010 44.142 42.059 0.121 0.000 1.315 242 L HN -0.009 nan 8.230 nan 0.000 0.445 243 V N 1.996 121.939 119.914 0.048 0.000 2.577 243 V HA 0.390 4.510 4.120 0.000 0.000 0.294 243 V C -0.077 176.036 176.094 0.032 0.000 1.052 243 V CA -0.552 61.768 62.300 0.034 0.000 0.891 243 V CB 1.300 33.129 31.823 0.009 0.000 1.017 243 V HN 0.731 nan 8.190 nan 0.000 0.436 244 V N 1.718 121.657 119.914 0.042 0.000 2.617 244 V HA 0.605 4.725 4.120 0.000 0.000 0.298 244 V C 0.137 176.233 176.094 0.004 0.000 1.048 244 V CA -0.525 61.795 62.300 0.033 0.000 0.964 244 V CB 1.707 33.569 31.823 0.065 0.000 1.004 244 V HN 0.957 nan 8.190 nan 0.000 0.466 245 Q N 3.004 122.804 119.800 0.001 0.000 3.008 245 Q HA 0.400 4.740 4.340 0.000 0.000 0.307 245 Q C -0.025 175.968 176.000 -0.010 0.000 1.273 245 Q CA -0.575 55.220 55.803 -0.014 0.000 1.091 245 Q CB 0.825 29.556 28.738 -0.011 0.000 1.393 245 Q HN 1.012 nan 8.270 nan 0.000 0.521 246 V N -0.071 119.833 119.914 -0.017 0.000 3.388 246 V HA -0.070 4.050 4.120 0.000 0.000 0.301 246 V C 1.045 177.142 176.094 0.005 0.000 1.160 246 V CA 0.939 63.243 62.300 0.007 0.000 1.277 246 V CB 0.792 32.604 31.823 -0.018 0.000 1.018 246 V HN 0.683 nan 8.190 nan 0.000 0.504 247 S N -0.545 115.176 115.700 0.035 0.000 2.556 247 S HA 0.259 4.729 4.470 0.000 0.000 0.216 247 S C 0.320 174.937 174.600 0.027 0.000 0.970 247 S CA 0.170 58.385 58.200 0.024 0.000 0.912 247 S CB -0.253 62.965 63.200 0.030 0.000 0.790 247 S HN 0.941 nan 8.310 nan 0.000 0.504 248 K N 1.582 122.007 120.400 0.041 0.000 2.535 248 K HA 0.330 4.650 4.320 0.000 0.000 0.250 248 K C -1.220 175.368 176.600 -0.020 0.000 0.948 248 K CA -0.565 55.749 56.287 0.045 0.000 0.796 248 K CB 1.313 33.888 32.500 0.126 0.000 1.216 248 K HN 0.011 nan 8.250 nan 0.000 0.432 249 K N 1.854 122.213 120.400 -0.069 0.000 2.527 249 K HA -0.008 4.312 4.320 0.000 0.000 0.278 249 K C 0.097 176.547 176.600 -0.251 0.000 0.981 249 K CA 0.809 56.984 56.287 -0.186 0.000 1.009 249 K CB 0.871 33.270 32.500 -0.169 0.000 0.895 249 K HN 0.667 nan 8.250 nan 0.000 0.493 250 T N 1.450 115.710 114.554 -0.489 0.000 2.645 250 T HA 0.650 5.000 4.350 0.000 0.000 0.300 250 T C -1.749 172.430 174.700 -0.868 0.000 1.210 250 T CA -0.770 61.021 62.100 -0.515 0.000 1.034 250 T CB 0.510 69.029 68.868 -0.581 0.000 1.537 250 T HN 0.320 nan 8.240 nan 0.000 0.492 251 F N -0.487 119.375 119.950 -0.146 0.000 2.675 251 F HA 0.751 5.278 4.527 0.000 0.000 0.324 251 F C 1.355 177.079 175.800 -0.127 0.000 1.106 251 F CA -0.484 57.453 58.000 -0.106 0.000 0.970 251 F CB 1.137 40.105 39.000 -0.054 0.000 1.385 251 F HN 0.698 nan 8.300 nan 0.000 0.489 252 A N 0.025 122.917 122.820 0.121 0.000 1.898 252 A HA -0.091 4.229 4.320 0.000 0.000 0.216 252 A C 1.856 179.465 177.584 0.040 0.000 1.181 252 A CA 1.923 53.983 52.037 0.039 0.000 0.620 252 A CB -0.638 18.391 19.000 0.049 0.000 0.819 252 A HN 0.852 nan 8.150 nan 0.000 0.442 253 E N -0.419 119.824 120.200 0.071 0.000 2.085 253 E HA -0.203 4.147 4.350 0.000 0.000 0.194 253 E C 1.997 178.623 176.600 0.044 0.000 0.994 253 E CA 1.551 57.979 56.400 0.046 0.000 0.801 253 E CB -0.106 29.609 29.700 0.026 0.000 0.743 253 E HN 0.767 nan 8.360 nan 0.000 0.453 254 E N -0.536 119.712 120.200 0.081 0.000 2.152 254 E HA -0.123 4.227 4.350 0.000 0.000 0.192 254 E C 1.894 178.535 176.600 0.068 0.000 0.983 254 E CA 0.710 57.175 56.400 0.107 0.000 0.818 254 E CB 0.218 30.043 29.700 0.208 0.000 0.758 254 E HN 0.083 nan 8.360 nan 0.000 0.467 255 V N 1.974 121.844 119.914 -0.074 0.000 2.282 255 V HA -0.350 3.770 4.120 0.000 0.000 0.249 255 V C 1.847 177.610 176.094 -0.551 0.000 1.057 255 V CA 2.350 64.475 62.300 -0.293 0.000 1.032 255 V CB -0.721 30.923 31.823 -0.299 0.000 0.645 255 V HN 0.395 nan 8.190 nan 0.000 0.447 256 N N 0.234 118.784 118.700 -0.249 0.000 2.166 256 N HA -0.147 4.593 4.740 0.000 0.000 0.186 256 N C 1.971 177.455 175.510 -0.043 0.000 1.019 256 N CA 1.075 54.081 53.050 -0.073 0.000 0.856 256 N CB -0.272 38.276 38.487 0.101 0.000 0.993 256 N HN 0.512 nan 8.380 nan 0.000 0.426 257 A N 1.850 124.647 122.820 -0.038 0.000 1.873 257 A HA -0.166 4.154 4.320 0.000 0.000 0.218 257 A C 2.459 180.035 177.584 -0.013 0.000 1.193 257 A CA 1.964 54.002 52.037 0.001 0.000 0.629 257 A CB -1.062 17.948 19.000 0.015 0.000 0.826 257 A HN 0.349 nan 8.150 nan 0.000 0.447 258 A N -1.025 121.743 122.820 -0.087 0.000 1.917 258 A HA -0.071 4.249 4.320 0.000 0.000 0.219 258 A C 1.937 179.566 177.584 0.074 0.000 1.182 258 A CA 1.928 53.918 52.037 -0.079 0.000 0.633 258 A CB -0.783 18.127 19.000 -0.150 0.000 0.819 258 A HN 0.476 nan 8.150 nan 0.000 0.448 259 F N -0.358 119.639 119.950 0.080 0.000 2.060 259 F HA -0.054 4.473 4.527 0.000 0.000 0.295 259 F C 2.512 178.327 175.800 0.025 0.000 1.120 259 F CA 1.269 59.300 58.000 0.051 0.000 1.205 259 F CB -1.121 37.894 39.000 0.025 0.000 0.986 259 F HN 0.114 nan 8.300 nan 0.000 0.470 260 R N 0.104 120.738 120.500 0.223 0.000 2.127 260 R HA -0.167 4.173 4.340 0.000 0.000 0.238 260 R C 1.728 178.076 176.300 0.080 0.000 1.134 260 R CA 1.474 57.642 56.100 0.113 0.000 0.975 260 R CB -0.481 29.869 30.300 0.082 0.000 0.865 260 R HN 0.251 nan 8.270 nan 0.000 0.447 261 D N -0.138 120.308 120.400 0.078 0.000 2.087 261 D HA -0.051 4.589 4.640 0.000 0.000 0.201 261 D C 1.964 178.302 176.300 0.063 0.000 0.980 261 D CA 1.357 55.389 54.000 0.053 0.000 0.849 261 D CB -0.316 40.502 40.800 0.030 0.000 1.001 261 D HN -0.066 nan 8.370 nan 0.000 0.452 262 S N 0.657 116.407 115.700 0.083 0.000 2.380 262 S HA -0.272 4.198 4.470 0.000 0.000 0.229 262 S C 2.086 176.738 174.600 0.087 0.000 1.043 262 S CA 1.399 59.652 58.200 0.089 0.000 1.038 262 S CB -0.519 62.756 63.200 0.125 0.000 0.872 262 S HN 0.405 nan 8.310 nan 0.000 0.456 263 A N 0.929 123.803 122.820 0.090 0.000 1.940 263 A HA -0.242 4.078 4.320 0.000 0.000 0.221 263 A C 1.976 179.596 177.584 0.060 0.000 1.190 263 A CA 2.045 54.118 52.037 0.060 0.000 0.647 263 A CB -0.460 18.559 19.000 0.032 0.000 0.821 263 A HN 0.626 nan 8.150 nan 0.000 0.457 264 E N -2.765 117.468 120.200 0.056 0.000 2.498 264 E HA 0.052 4.402 4.350 0.000 0.000 0.203 264 E C 1.244 177.875 176.600 0.052 0.000 1.013 264 E CA 0.008 56.440 56.400 0.053 0.000 0.927 264 E CB 0.141 29.866 29.700 0.042 0.000 1.012 264 E HN 0.287 nan 8.360 nan 0.000 0.482 265 K N -0.044 120.388 120.400 0.054 0.000 2.644 265 K HA 0.115 4.435 4.320 0.000 0.000 0.231 265 K C 1.610 178.242 176.600 0.053 0.000 1.493 265 K CA 0.313 56.628 56.287 0.047 0.000 0.836 265 K CB -0.019 32.503 32.500 0.037 0.000 1.853 265 K HN -0.082 nan 8.250 nan 0.000 0.390 266 E N 1.616 121.849 120.200 0.055 0.000 2.004 266 E HA 0.010 4.360 4.350 0.000 0.000 0.192 266 E C 1.449 178.094 176.600 0.074 0.000 0.987 266 E CA 0.777 57.212 56.400 0.059 0.000 0.822 266 E CB -0.348 29.386 29.700 0.056 0.000 0.779 266 E HN 0.197 nan 8.360 nan 0.000 0.458 267 L N 2.215 123.491 121.223 0.090 0.000 2.912 267 L HA 0.098 4.438 4.340 0.000 0.000 0.246 267 L C 0.887 177.837 176.870 0.133 0.000 1.371 267 L CA -0.016 54.890 54.840 0.110 0.000 1.196 267 L CB -0.793 41.339 42.059 0.121 0.000 1.596 267 L HN -0.069 nan 8.230 nan 0.000 0.429 268 K N 0.996 121.471 120.400 0.124 0.000 2.310 268 K HA 0.359 4.679 4.320 0.000 0.000 0.290 268 K C 1.065 177.786 176.600 0.200 0.000 1.077 268 K CA 0.714 57.095 56.287 0.156 0.000 0.922 268 K CB 0.608 33.175 32.500 0.112 0.000 1.057 268 K HN 0.342 nan 8.250 nan 0.000 0.479 269 G N 4.404 113.429 108.800 0.374 0.000 2.345 269 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 269 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 269 G C 0.665 175.744 174.900 0.298 0.000 1.058 269 G CA 0.149 45.423 45.100 0.291 0.000 0.632 269 G HN 0.540 nan 8.290 nan 0.000 0.508 270 I N 0.247 120.985 120.570 0.280 0.000 2.480 270 I HA 0.368 4.538 4.170 0.000 0.000 0.251 270 I C 1.055 177.378 176.117 0.342 0.000 1.124 270 I CA 0.802 62.244 61.300 0.238 0.000 1.444 270 I CB -0.752 37.333 38.000 0.142 0.000 1.098 270 I HN 0.316 nan 8.210 nan 0.000 0.428 271 L N 0.980 122.382 121.223 0.298 0.000 2.365 271 L HA 0.597 4.937 4.340 0.000 0.000 0.273 271 L C -1.303 175.467 176.870 -0.166 0.000 1.000 271 L CA -0.211 54.703 54.840 0.124 0.000 0.819 271 L CB 1.825 43.934 42.059 0.082 0.000 1.284 271 L HN -0.028 nan 8.230 nan 0.000 0.418 272 D N 2.686 122.823 120.400 -0.439 0.000 2.857 272 D HA 0.481 5.121 4.640 0.000 0.000 0.227 272 D C -1.717 174.380 176.300 -0.339 0.000 1.192 272 D CA -0.197 53.359 54.000 -0.740 0.000 0.857 272 D CB 2.464 42.147 40.800 -1.860 0.000 1.645 272 D HN 0.269 nan 8.370 nan 0.000 0.482 273 V N 3.030 122.819 119.914 -0.209 0.000 2.275 273 V HA 0.277 4.397 4.120 0.000 0.000 0.272 273 V C 0.417 176.493 176.094 -0.030 0.000 1.028 273 V CA -0.976 61.274 62.300 -0.082 0.000 0.810 273 V CB 0.773 32.601 31.823 0.007 0.000 1.043 273 V HN 0.714 nan 8.190 nan 0.000 0.453 274 C N 4.235 123.545 119.300 0.016 0.000 2.463 274 C HA 0.405 4.865 4.460 0.000 0.000 0.380 274 C C 1.361 176.406 174.990 0.093 0.000 1.264 274 C CA -0.086 58.981 59.018 0.082 0.000 2.161 274 C CB 0.440 28.303 27.740 0.205 0.000 2.515 274 C HN 0.928 nan 8.230 nan 0.000 0.565 275 D N 1.481 121.925 120.400 0.074 0.000 2.431 275 D HA 0.049 4.689 4.640 0.000 0.000 0.227 275 D C 0.568 176.911 176.300 0.072 0.000 1.030 275 D CA 0.329 54.371 54.000 0.070 0.000 0.897 275 D CB 0.060 40.889 40.800 0.049 0.000 1.058 275 D HN 0.728 nan 8.370 nan 0.000 0.500 276 E N 2.071 122.303 120.200 0.055 0.000 2.447 276 E HA 0.016 4.366 4.350 0.000 0.000 0.259 276 E C -1.890 174.741 176.600 0.052 0.000 1.196 276 E CA -0.892 55.528 56.400 0.033 0.000 0.995 276 E CB 0.317 30.014 29.700 -0.006 0.000 0.974 276 E HN 0.052 nan 8.360 nan 0.000 0.465 277 P HA 0.105 nan 4.420 nan 0.000 0.228 277 P C -0.197 177.099 177.300 -0.007 0.000 1.764 277 P CA 0.160 63.285 63.100 0.041 0.000 0.929 277 P CB -0.142 31.575 31.700 0.029 0.000 1.675 278 L N 0.016 121.200 121.223 -0.066 0.000 2.461 278 L HA 0.174 4.514 4.340 0.000 0.000 0.259 278 L C 1.289 178.009 176.870 -0.249 0.000 1.248 278 L CA -0.220 54.466 54.840 -0.257 0.000 0.823 278 L CB -0.163 41.545 42.059 -0.585 0.000 1.111 278 L HN -0.039 nan 8.230 nan 0.000 0.516 279 V N -3.210 116.457 119.914 -0.412 0.000 3.181 279 V HA 0.383 4.503 4.120 0.000 0.000 0.314 279 V C 0.896 176.619 176.094 -0.617 0.000 1.173 279 V CA -0.090 61.977 62.300 -0.389 0.000 1.052 279 V CB 1.194 32.896 31.823 -0.200 0.000 1.123 279 V HN 0.896 nan 8.190 nan 0.000 0.454 280 S N 0.096 115.468 115.700 -0.547 0.000 2.359 280 S HA -0.218 4.252 4.470 0.000 0.000 0.223 280 S C 1.816 176.286 174.600 -0.217 0.000 1.039 280 S CA 1.811 59.791 58.200 -0.367 0.000 1.042 280 S CB -0.895 62.276 63.200 -0.048 0.000 0.915 280 S HN 1.164 nan 8.310 nan 0.000 0.439 281 V N 2.687 122.484 119.914 -0.195 0.000 2.944 281 V HA -0.173 3.947 4.120 0.000 0.000 0.265 281 V C 1.274 177.232 176.094 -0.226 0.000 1.125 281 V CA 2.248 64.448 62.300 -0.167 0.000 1.145 281 V CB -0.806 30.934 31.823 -0.138 0.000 0.725 281 V HN 0.490 nan 8.190 nan 0.000 0.510 282 D N -1.159 119.012 120.400 -0.381 0.000 2.367 282 D HA 0.041 4.681 4.640 0.000 0.000 0.207 282 D C 1.124 177.085 176.300 -0.565 0.000 1.034 282 D CA 0.436 54.136 54.000 -0.501 0.000 0.861 282 D CB 0.178 40.578 40.800 -0.666 0.000 0.943 282 D HN 0.559 nan 8.370 nan 0.000 0.515 283 F N 1.351 121.170 119.950 -0.217 0.000 2.660 283 F HA 0.203 4.730 4.527 0.000 0.000 0.302 283 F C 1.185 176.959 175.800 -0.043 0.000 1.103 283 F CA -0.323 57.605 58.000 -0.121 0.000 1.340 283 F CB 0.007 38.922 39.000 -0.141 0.000 1.048 283 F HN -0.413 nan 8.300 nan 0.000 0.551 284 R N -1.248 119.265 120.500 0.022 0.000 2.827 284 R HA 0.037 4.377 4.340 0.000 0.000 0.269 284 R C 1.061 177.336 176.300 -0.043 0.000 1.048 284 R CA 0.226 56.318 56.100 -0.013 0.000 1.173 284 R CB 0.032 30.275 30.300 -0.095 0.000 1.070 284 R HN 0.203 nan 8.270 nan 0.000 0.498 285 C N 1.115 120.326 119.300 -0.148 0.000 4.099 285 C HA -0.153 4.307 4.460 0.000 0.000 0.294 285 C C 0.874 175.894 174.990 0.050 0.000 1.504 285 C CA 1.016 59.755 59.018 -0.465 0.000 2.063 285 C CB -3.038 24.248 27.740 -0.757 0.000 1.292 285 C HN 0.852 nan 8.230 nan 0.000 0.782 286 S N -0.066 115.781 115.700 0.245 0.000 2.474 286 S HA 0.343 4.813 4.470 0.000 0.000 0.276 286 S C 0.495 175.269 174.600 0.291 0.000 1.227 286 S CA -0.385 57.989 58.200 0.289 0.000 1.050 286 S CB 0.833 64.258 63.200 0.374 0.000 0.939 286 S HN 0.402 nan 8.310 nan 0.000 0.490 287 D N 1.956 122.397 120.400 0.067 0.000 2.338 287 D HA 0.076 4.716 4.640 0.000 0.000 0.239 287 D C -0.750 175.359 176.300 -0.319 0.000 1.095 287 D CA 0.460 54.375 54.000 -0.142 0.000 0.888 287 D CB -0.235 40.403 40.800 -0.271 0.000 0.899 287 D HN 0.551 nan 8.370 nan 0.000 0.525 288 F N 0.813 120.857 119.950 0.157 0.000 2.313 288 F HA 0.140 4.667 4.527 0.000 0.000 0.369 288 F C 1.774 177.656 175.800 0.136 0.000 1.109 288 F CA -0.702 57.373 58.000 0.124 0.000 1.132 288 F CB 1.213 40.284 39.000 0.118 0.000 1.291 288 F HN -0.249 nan 8.300 nan 0.000 0.496 289 S N 0.811 116.657 115.700 0.244 0.000 2.399 289 S HA -0.235 4.235 4.470 0.000 0.000 0.235 289 S C 1.071 175.793 174.600 0.204 0.000 1.063 289 S CA 2.028 60.345 58.200 0.196 0.000 1.070 289 S CB -0.272 63.005 63.200 0.128 0.000 0.904 289 S HN 0.648 nan 8.310 nan 0.000 0.456 290 T N 0.640 115.318 114.554 0.206 0.000 2.949 290 T HA 0.400 4.750 4.350 0.000 0.000 0.300 290 T C -1.077 173.676 174.700 0.089 0.000 0.988 290 T CA -0.467 61.722 62.100 0.149 0.000 0.993 290 T CB 1.690 70.673 68.868 0.192 0.000 0.984 290 T HN 0.014 nan 8.240 nan 0.000 0.442 291 T N 6.585 121.164 114.554 0.041 0.000 2.756 291 T HA 0.510 4.860 4.350 0.000 0.000 0.290 291 T C 0.039 174.642 174.700 -0.161 0.000 0.985 291 T CA -0.759 61.317 62.100 -0.040 0.000 0.955 291 T CB -0.095 68.782 68.868 0.015 0.000 0.930 291 T HN 0.538 nan 8.240 nan 0.000 0.451 292 I N 5.156 125.583 120.570 -0.239 0.000 2.363 292 I HA 0.167 4.337 4.170 0.000 0.000 0.292 292 I C 0.781 176.820 176.117 -0.129 0.000 1.075 292 I CA -0.240 60.855 61.300 -0.341 0.000 1.333 292 I CB 0.687 38.358 38.000 -0.548 0.000 1.415 292 I HN 0.667 nan 8.210 nan 0.000 0.502 293 D N 5.487 125.844 120.400 -0.073 0.000 2.422 293 D HA 0.039 4.679 4.640 0.000 0.000 0.227 293 D C 1.391 177.723 176.300 0.054 0.000 1.190 293 D CA 0.033 54.076 54.000 0.073 0.000 0.905 293 D CB 1.047 41.969 40.800 0.204 0.000 1.034 293 D HN 0.626 nan 8.370 nan 0.000 0.507 294 S N 2.504 118.247 115.700 0.071 0.000 2.389 294 S HA -0.302 4.168 4.470 0.000 0.000 0.229 294 S C 1.829 176.472 174.600 0.073 0.000 1.048 294 S CA 1.727 59.978 58.200 0.084 0.000 1.117 294 S CB -0.835 62.415 63.200 0.083 0.000 1.020 294 S HN 0.472 nan 8.310 nan 0.000 0.430 295 S N 1.602 117.347 115.700 0.075 0.000 2.672 295 S HA 0.107 4.577 4.470 0.000 0.000 0.250 295 S C 1.302 175.940 174.600 0.063 0.000 0.975 295 S CA 1.026 59.266 58.200 0.066 0.000 0.971 295 S CB -0.838 62.404 63.200 0.070 0.000 0.765 295 S HN 0.616 nan 8.310 nan 0.000 0.543 296 L N -0.428 120.829 121.223 0.057 0.000 2.685 296 L HA 0.227 4.567 4.340 0.000 0.000 0.235 296 L C 1.348 178.227 176.870 0.015 0.000 1.070 296 L CA 0.063 54.924 54.840 0.035 0.000 0.888 296 L CB -0.494 41.581 42.059 0.025 0.000 1.203 296 L HN 0.239 nan 8.230 nan 0.000 0.499 297 T N 3.007 117.579 114.554 0.030 0.000 2.940 297 T HA 0.318 4.668 4.350 0.000 0.000 0.309 297 T C -0.240 174.476 174.700 0.026 0.000 1.056 297 T CA 0.216 62.340 62.100 0.041 0.000 1.137 297 T CB 0.190 69.123 68.868 0.107 0.000 0.976 297 T HN 0.244 nan 8.240 nan 0.000 0.547 298 M N 2.859 122.463 119.600 0.008 0.000 2.534 298 M HA 0.605 5.085 4.480 0.000 0.000 0.280 298 M C -1.963 174.321 176.300 -0.026 0.000 1.217 298 M CA -1.168 54.132 55.300 0.000 0.000 0.893 298 M CB 1.735 34.337 32.600 0.003 0.000 1.730 298 M HN 0.204 nan 8.290 nan 0.000 0.483 299 V N 2.619 122.516 119.914 -0.029 0.000 2.435 299 V HA 0.491 4.611 4.120 0.000 0.000 0.290 299 V C -0.616 175.446 176.094 -0.053 0.000 1.030 299 V CA -0.381 61.877 62.300 -0.070 0.000 0.881 299 V CB 1.648 33.404 31.823 -0.112 0.000 0.983 299 V HN 0.892 nan 8.190 nan 0.000 0.445 300 M N 4.047 123.609 119.600 -0.063 0.000 2.103 300 M HA 0.560 5.040 4.480 0.000 0.000 0.350 300 M C 0.761 177.026 176.300 -0.059 0.000 1.100 300 M CA -0.021 55.251 55.300 -0.046 0.000 1.042 300 M CB 0.638 33.217 32.600 -0.036 0.000 1.368 300 M HN 0.948 nan 8.290 nan 0.000 0.404 301 G N 2.016 110.784 108.800 -0.054 0.000 2.272 301 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 301 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 301 G C 0.350 175.189 174.900 -0.102 0.000 1.067 301 G CA 0.168 45.232 45.100 -0.060 0.000 0.902 301 G HN 0.820 nan 8.290 nan 0.000 0.500 302 D N -1.398 118.906 120.400 -0.160 0.000 2.845 302 D HA -0.203 4.437 4.640 0.000 0.000 0.167 302 D C 0.460 176.612 176.300 -0.246 0.000 1.672 302 D CA 2.209 56.045 54.000 -0.272 0.000 1.924 302 D CB -1.189 39.464 40.800 -0.246 0.000 1.372 302 D HN 0.636 nan 8.370 nan 0.000 0.423 303 D N 0.308 120.612 120.400 -0.160 0.000 3.010 303 D HA 0.442 5.082 4.640 0.000 0.000 0.347 303 D C -0.055 176.186 176.300 -0.099 0.000 1.340 303 D CA 0.035 53.956 54.000 -0.132 0.000 0.858 303 D CB 0.446 41.191 40.800 -0.092 0.000 1.111 303 D HN 0.168 nan 8.370 nan 0.000 0.482 304 M N 1.208 120.743 119.600 -0.109 0.000 2.571 304 M HA 0.139 4.619 4.480 0.000 0.000 0.179 304 M C -1.969 174.286 176.300 -0.075 0.000 1.009 304 M CA -0.355 54.901 55.300 -0.073 0.000 0.864 304 M CB 0.580 33.149 32.600 -0.051 0.000 3.064 304 M HN -0.248 nan 8.290 nan 0.000 0.364 305 V N 2.658 122.521 119.914 -0.085 0.000 2.649 305 V HA 0.404 4.524 4.120 0.000 0.000 0.292 305 V C 0.065 176.149 176.094 -0.016 0.000 1.055 305 V CA -0.330 61.928 62.300 -0.071 0.000 1.023 305 V CB 1.568 33.328 31.823 -0.106 0.000 0.992 305 V HN 0.712 nan 8.190 nan 0.000 0.480 306 K N 3.626 124.020 120.400 -0.010 0.000 2.527 306 K HA 0.547 4.867 4.320 0.000 0.000 0.240 306 K C -1.374 175.219 176.600 -0.013 0.000 0.989 306 K CA -0.441 55.846 56.287 -0.001 0.000 0.985 306 K CB 1.468 33.960 32.500 -0.013 0.000 1.221 306 K HN 0.504 nan 8.250 nan 0.000 0.458 307 V N 5.046 124.955 119.914 -0.009 0.000 2.607 307 V HA 0.338 4.458 4.120 0.000 0.000 0.289 307 V C 0.095 176.059 176.094 -0.216 0.000 1.053 307 V CA -0.644 61.578 62.300 -0.129 0.000 0.996 307 V CB 1.316 32.976 31.823 -0.271 0.000 0.995 307 V HN 0.676 nan 8.190 nan 0.000 0.476 308 I N 3.914 124.314 120.570 -0.283 0.000 2.439 308 I HA 0.665 4.835 4.170 0.000 0.000 0.285 308 I C 0.139 175.995 176.117 -0.435 0.000 1.021 308 I CA -0.271 60.837 61.300 -0.320 0.000 1.091 308 I CB 1.328 39.177 38.000 -0.251 0.000 1.242 308 I HN 0.718 nan 8.210 nan 0.000 0.439 309 A N 6.399 128.940 122.820 -0.465 0.000 2.386 309 A HA 0.809 5.129 4.320 0.000 0.000 0.311 309 A C -1.755 175.629 177.584 -0.335 0.000 1.068 309 A CA -0.502 51.294 52.037 -0.401 0.000 0.743 309 A CB 0.998 19.767 19.000 -0.384 0.000 1.258 309 A HN 0.610 nan 8.150 nan 0.000 0.429 310 W N 0.541 121.687 121.300 -0.257 0.000 2.516 310 W HA 0.659 5.319 4.660 0.000 0.000 0.343 310 W C -0.331 176.199 176.519 0.018 0.000 1.094 310 W CA 0.146 57.337 57.345 -0.258 0.000 1.250 310 W CB 1.165 30.052 29.460 -0.955 0.000 1.308 310 W HN 0.714 nan 8.180 nan 0.000 0.588 311 Y N -0.894 119.486 120.300 0.133 0.000 2.558 311 Y HA 0.355 4.905 4.550 0.000 0.000 0.333 311 Y C -1.175 174.815 175.900 0.150 0.000 1.125 311 Y CA -1.577 56.606 58.100 0.137 0.000 1.039 311 Y CB 1.297 39.826 38.460 0.114 0.000 1.331 311 Y HN 0.263 nan 8.280 nan 0.000 0.456 312 D N 3.149 123.671 120.400 0.204 0.000 2.428 312 D HA 0.076 4.716 4.640 0.000 0.000 0.221 312 D C 0.471 176.857 176.300 0.143 0.000 1.123 312 D CA -0.143 53.928 54.000 0.118 0.000 0.869 312 D CB 0.697 41.647 40.800 0.249 0.000 1.032 312 D HN 0.831 nan 8.370 nan 0.000 0.506 313 N N 3.852 122.526 118.700 -0.042 0.000 2.149 313 N HA -0.212 4.528 4.740 0.000 0.000 0.188 313 N C 1.017 176.642 175.510 0.192 0.000 1.019 313 N CA 1.163 54.272 53.050 0.098 0.000 0.857 313 N CB 0.034 38.483 38.487 -0.063 0.000 0.997 313 N HN 0.549 nan 8.380 nan 0.000 0.426 314 E N 0.059 120.355 120.200 0.160 0.000 2.012 314 E HA -0.063 4.287 4.350 0.000 0.000 0.192 314 E C 1.780 178.531 176.600 0.252 0.000 0.977 314 E CA 0.266 56.786 56.400 0.200 0.000 0.832 314 E CB -0.303 29.499 29.700 0.169 0.000 0.790 314 E HN 0.342 nan 8.360 nan 0.000 0.466 315 W N 1.690 123.032 121.300 0.070 0.000 2.333 315 W HA -0.166 4.494 4.660 0.000 0.000 0.316 315 W C 2.034 178.599 176.519 0.077 0.000 1.215 315 W CA 1.939 59.314 57.345 0.050 0.000 1.278 315 W CB -0.547 28.922 29.460 0.015 0.000 1.154 315 W HN 0.189 nan 8.180 nan 0.000 0.486 316 G N -0.047 108.902 108.800 0.248 0.000 2.586 316 G HA2 -0.428 3.532 3.960 0.000 0.000 0.218 316 G HA3 -0.428 3.532 3.960 0.000 0.000 0.218 316 G C 1.293 176.244 174.900 0.085 0.000 1.216 316 G CA 1.541 46.745 45.100 0.174 0.000 0.786 316 G HN 0.408 nan 8.290 nan 0.000 0.583 317 Y N 2.105 122.447 120.300 0.071 0.000 2.114 317 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 317 Y C 3.214 179.101 175.900 -0.021 0.000 1.165 317 Y CA 1.956 60.086 58.100 0.051 0.000 1.148 317 Y CB -0.464 38.056 38.460 0.100 0.000 0.972 317 Y HN 0.244 nan 8.280 nan 0.000 0.504 318 S N 0.213 115.874 115.700 -0.065 0.000 2.365 318 S HA -0.282 4.188 4.470 0.000 0.000 0.225 318 S C 1.832 176.244 174.600 -0.314 0.000 1.039 318 S CA 1.548 59.645 58.200 -0.172 0.000 1.033 318 S CB -0.423 62.664 63.200 -0.188 0.000 0.887 318 S HN 0.550 nan 8.310 nan 0.000 0.447 319 Q N 0.431 119.956 119.800 -0.459 0.000 2.181 319 Q HA -0.037 4.303 4.340 0.000 0.000 0.205 319 Q C 2.252 178.084 176.000 -0.279 0.000 0.980 319 Q CA 0.904 56.449 55.803 -0.429 0.000 0.862 319 Q CB -0.225 28.247 28.738 -0.445 0.000 0.905 319 Q HN 0.366 nan 8.270 nan 0.000 0.429 320 R N -0.094 120.241 120.500 -0.274 0.000 2.073 320 R HA -0.035 4.305 4.340 0.000 0.000 0.229 320 R C 2.373 178.528 176.300 -0.241 0.000 1.120 320 R CA 0.627 56.584 56.100 -0.239 0.000 0.967 320 R CB -1.004 29.143 30.300 -0.255 0.000 0.862 320 R HN 0.133 nan 8.270 nan 0.000 0.436 321 V N 1.036 120.760 119.914 -0.315 0.000 2.332 321 V HA -0.221 3.899 4.120 0.000 0.000 0.248 321 V C 2.575 178.682 176.094 0.023 0.000 1.055 321 V CA 1.644 63.841 62.300 -0.171 0.000 1.038 321 V CB -0.550 31.206 31.823 -0.113 0.000 0.651 321 V HN 0.010 nan 8.190 nan 0.000 0.450 322 V N 0.033 119.968 119.914 0.036 0.000 2.261 322 V HA -0.275 3.845 4.120 0.000 0.000 0.246 322 V C 2.319 178.378 176.094 -0.058 0.000 1.047 322 V CA 2.241 64.537 62.300 -0.008 0.000 1.015 322 V CB -0.846 30.829 31.823 -0.245 0.000 0.642 322 V HN 0.506 nan 8.190 nan 0.000 0.446 323 D N 0.158 120.497 120.400 -0.101 0.000 2.127 323 D HA -0.204 4.436 4.640 0.000 0.000 0.190 323 D C 2.050 178.304 176.300 -0.075 0.000 1.000 323 D CA 1.675 55.624 54.000 -0.086 0.000 0.839 323 D CB -0.491 40.257 40.800 -0.086 0.000 0.955 323 D HN 0.329 nan 8.370 nan 0.000 0.446 324 L N 1.044 122.213 121.223 -0.089 0.000 2.013 324 L HA -0.167 4.173 4.340 0.000 0.000 0.212 324 L C 2.170 178.962 176.870 -0.131 0.000 1.073 324 L CA 2.134 56.905 54.840 -0.115 0.000 0.753 324 L CB -0.966 41.023 42.059 -0.116 0.000 0.890 324 L HN 0.010 nan 8.230 nan 0.000 0.432 325 A N -0.962 121.813 122.820 -0.075 0.000 1.933 325 A HA -0.220 4.100 4.320 0.000 0.000 0.218 325 A C 1.977 179.535 177.584 -0.043 0.000 1.175 325 A CA 1.831 53.839 52.037 -0.049 0.000 0.628 325 A CB -0.805 18.223 19.000 0.047 0.000 0.814 325 A HN 0.565 nan 8.150 nan 0.000 0.444 326 D N 0.142 120.517 120.400 -0.042 0.000 2.097 326 D HA -0.130 4.510 4.640 0.000 0.000 0.195 326 D C 1.885 178.176 176.300 -0.015 0.000 0.989 326 D CA 1.125 55.105 54.000 -0.033 0.000 0.827 326 D CB -0.405 40.370 40.800 -0.041 0.000 0.966 326 D HN 0.517 nan 8.370 nan 0.000 0.456 327 I N 0.740 121.289 120.570 -0.035 0.000 2.053 327 I HA -0.316 3.854 4.170 0.000 0.000 0.236 327 I C 2.510 178.658 176.117 0.051 0.000 1.038 327 I CA 1.036 62.332 61.300 -0.007 0.000 1.304 327 I CB -0.482 37.478 38.000 -0.067 0.000 1.023 327 I HN -0.100 nan 8.210 nan 0.000 0.395 328 V N 1.117 120.971 119.914 -0.099 0.000 2.370 328 V HA -0.381 3.739 4.120 0.000 0.000 0.252 328 V C 2.617 178.898 176.094 0.312 0.000 1.068 328 V CA 2.155 64.469 62.300 0.024 0.000 1.061 328 V CB -1.281 30.419 31.823 -0.204 0.000 0.656 328 V HN 0.587 nan 8.190 nan 0.000 0.455 329 A N 0.244 123.156 122.820 0.152 0.000 1.858 329 A HA -0.252 4.068 4.320 0.000 0.000 0.216 329 A C 1.988 179.645 177.584 0.122 0.000 1.190 329 A CA 2.198 54.288 52.037 0.089 0.000 0.617 329 A CB -0.796 18.186 19.000 -0.030 0.000 0.827 329 A HN 0.683 nan 8.150 nan 0.000 0.443 330 N N -0.076 118.684 118.700 0.100 0.000 2.521 330 N HA -0.010 4.730 4.740 0.000 0.000 0.188 330 N C -0.484 175.113 175.510 0.144 0.000 1.146 330 N CA 0.100 53.206 53.050 0.092 0.000 0.893 330 N CB 0.087 38.605 38.487 0.051 0.000 0.975 330 N HN 0.318 nan 8.380 nan 0.000 0.451 331 N N 0.312 119.151 118.700 0.232 0.000 2.765 331 N HA 0.050 4.790 4.740 0.000 0.000 0.277 331 N C -1.796 173.916 175.510 0.336 0.000 1.750 331 N CA -0.182 53.019 53.050 0.252 0.000 0.827 331 N CB 0.496 39.154 38.487 0.285 0.000 1.200 331 N HN 0.269 nan 8.380 nan 0.000 0.494 332 W N 1.755 123.080 121.300 0.041 0.000 2.656 332 W HA 0.443 5.103 4.660 0.000 0.000 0.327 332 W C -0.786 175.658 176.519 -0.125 0.000 1.041 332 W CA -0.341 57.002 57.345 -0.005 0.000 1.229 332 W CB 1.674 31.139 29.460 0.008 0.000 1.397 332 W HN -0.079 nan 8.180 nan 0.000 0.479 333 K N 0.000 120.151 120.400 -0.415 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.057 56.287 -0.383 0.000 0.838 333 K CB 0.000 31.996 32.500 -0.840 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543