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_C 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 0.000 176.482 176.600 -0.196 0.000 0.988 0 K CA 0.000 56.206 56.287 -0.136 0.000 0.838 0 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 1 L N 2.767 123.831 121.223 -0.264 0.000 2.410 1 L HA 0.174 4.514 4.340 0.000 0.000 0.273 1 L C -0.092 176.631 176.870 -0.245 0.000 1.152 1 L CA 0.593 55.211 54.840 -0.371 0.000 0.855 1 L CB 0.244 42.009 42.059 -0.490 0.000 1.129 1 L HN 0.323 nan 8.230 nan 0.000 0.463 2 K N 3.211 123.470 120.400 -0.234 0.000 2.276 2 K HA 0.448 4.768 4.320 0.000 0.000 0.285 2 K C -0.974 175.520 176.600 -0.177 0.000 1.062 2 K CA -0.517 55.673 56.287 -0.162 0.000 0.918 2 K CB 1.247 33.671 32.500 -0.127 0.000 1.055 2 K HN 0.269 nan 8.250 nan 0.000 0.477 3 V N 2.213 122.045 119.914 -0.137 0.000 2.513 3 V HA 0.533 4.653 4.120 0.000 0.000 0.299 3 V C -0.307 175.677 176.094 -0.183 0.000 1.035 3 V CA -0.874 61.343 62.300 -0.139 0.000 0.889 3 V CB 1.588 33.405 31.823 -0.011 0.000 0.988 3 V HN 0.895 nan 8.190 nan 0.000 0.440 4 A N 5.556 128.176 122.820 -0.333 0.000 2.350 4 A HA 0.893 5.213 4.320 0.000 0.000 0.324 4 A C -0.807 176.615 177.584 -0.270 0.000 1.118 4 A CA -0.583 51.196 52.037 -0.431 0.000 0.783 4 A CB 0.934 19.256 19.000 -1.130 0.000 1.236 4 A HN 0.765 nan 8.150 nan 0.000 0.457 5 I N 2.177 122.699 120.570 -0.080 0.000 2.355 5 I HA 0.212 4.382 4.170 0.000 0.000 0.288 5 I C -0.405 175.781 176.117 0.115 0.000 0.999 5 I CA -0.467 60.844 61.300 0.018 0.000 1.163 5 I CB 1.613 39.736 38.000 0.205 0.000 1.316 5 I HN 0.671 nan 8.210 nan 0.000 0.454 6 N N 4.858 123.607 118.700 0.082 0.000 2.485 6 N HA 0.580 5.320 4.740 0.000 0.000 0.243 6 N C -0.249 175.386 175.510 0.208 0.000 0.987 6 N CA 0.131 53.304 53.050 0.205 0.000 0.940 6 N CB 1.127 39.749 38.487 0.226 0.000 1.122 6 N HN 0.837 nan 8.380 nan 0.000 0.509 7 G N 2.804 111.751 108.800 0.245 0.000 2.826 7 G HA2 -0.189 3.771 3.960 0.000 0.000 0.623 7 G HA3 -0.189 3.771 3.960 0.000 0.000 0.623 7 G C -0.783 174.275 174.900 0.264 0.000 1.127 7 G CA -0.855 44.382 45.100 0.229 0.000 1.165 7 G HN 0.481 nan 8.290 nan 0.000 0.504 8 F N 3.588 123.598 119.950 0.099 0.000 2.752 8 F HA 0.526 5.053 4.527 0.000 0.000 0.332 8 F C 1.185 177.034 175.800 0.081 0.000 1.188 8 F CA 0.120 58.173 58.000 0.089 0.000 1.296 8 F CB -0.089 38.965 39.000 0.091 0.000 1.526 8 F HN 0.587 nan 8.300 nan 0.000 0.576 9 G N 1.199 110.011 108.800 0.021 0.000 2.882 9 G HA2 0.145 4.105 3.960 0.000 0.000 0.164 9 G HA3 0.145 4.105 3.960 0.000 0.000 0.164 9 G C 1.106 175.951 174.900 -0.091 0.000 1.429 9 G CA -0.310 44.783 45.100 -0.010 0.000 1.059 9 G HN 0.123 nan 8.290 nan 0.000 0.581 10 R N -0.578 119.905 120.500 -0.028 0.000 2.062 10 R HA 0.027 4.367 4.340 0.000 0.000 0.231 10 R C 2.426 178.712 176.300 -0.022 0.000 1.136 10 R CA 0.720 56.805 56.100 -0.025 0.000 0.948 10 R CB -1.057 29.258 30.300 0.025 0.000 0.845 10 R HN 0.372 nan 8.270 nan 0.000 0.430 11 I N 0.288 120.870 120.570 0.019 0.000 2.394 11 I HA -0.088 4.082 4.170 0.000 0.000 0.251 11 I C 2.298 178.438 176.117 0.037 0.000 1.136 11 I CA 1.281 62.619 61.300 0.064 0.000 1.425 11 I CB -1.668 36.402 38.000 0.117 0.000 1.079 11 I HN 0.210 nan 8.210 nan 0.000 0.425 12 G N 1.129 109.920 108.800 -0.014 0.000 2.433 12 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 12 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 12 G C 1.835 176.647 174.900 -0.146 0.000 1.186 12 G CA 0.266 45.358 45.100 -0.015 0.000 0.779 12 G HN 0.314 nan 8.290 nan 0.000 0.543 13 R N 0.189 120.415 120.500 -0.457 0.000 2.148 13 R HA 0.041 4.381 4.340 0.000 0.000 0.223 13 R C 2.221 178.358 176.300 -0.271 0.000 1.088 13 R CA 0.718 56.457 56.100 -0.602 0.000 0.985 13 R CB -0.323 29.550 30.300 -0.713 0.000 0.880 13 R HN 0.331 nan 8.270 nan 0.000 0.451 14 N N 0.397 119.011 118.700 -0.144 0.000 2.270 14 N HA -0.134 4.606 4.740 0.000 0.000 0.181 14 N C 1.568 176.950 175.510 -0.213 0.000 1.016 14 N CA 0.830 53.811 53.050 -0.116 0.000 0.870 14 N CB -0.028 38.440 38.487 -0.032 0.000 0.979 14 N HN 0.086 nan 8.380 nan 0.000 0.431 15 F N 2.154 121.969 119.950 -0.225 0.000 2.102 15 F HA -0.101 4.426 4.527 0.000 0.000 0.298 15 F C 2.255 177.959 175.800 -0.160 0.000 1.105 15 F CA 0.925 58.803 58.000 -0.203 0.000 1.239 15 F CB -0.530 38.399 39.000 -0.117 0.000 0.991 15 F HN -0.065 nan 8.300 nan 0.000 0.474 16 L N 0.749 121.878 121.223 -0.157 0.000 1.994 16 L HA -0.107 4.233 4.340 0.000 0.000 0.208 16 L C 1.244 177.989 176.870 -0.209 0.000 1.071 16 L CA 1.095 55.837 54.840 -0.163 0.000 0.745 16 L CB -0.391 41.730 42.059 0.103 0.000 0.892 16 L HN -0.060 nan 8.230 nan 0.000 0.431 17 R N -0.151 120.178 120.500 -0.284 0.000 3.491 17 R HA -0.082 4.258 4.340 0.000 0.000 0.186 17 R C 0.392 176.656 176.300 -0.059 0.000 1.737 17 R CA 0.785 56.717 56.100 -0.281 0.000 1.218 17 R CB -0.732 29.327 30.300 -0.401 0.000 1.301 17 R HN 0.517 nan 8.270 nan 0.000 0.703 18 H N -0.367 118.653 119.070 -0.083 0.000 4.727 18 H HA -0.200 4.356 4.556 0.000 0.000 0.080 18 H C 1.420 176.786 175.328 0.063 0.000 0.601 18 H CA 1.685 57.770 56.048 0.061 0.000 1.018 18 H CB -1.356 28.579 29.762 0.289 0.000 0.433 18 H HN 0.560 nan 8.280 nan 0.000 0.778 19 G N 2.077 110.953 108.800 0.127 0.000 2.776 19 G HA2 0.008 3.968 3.960 0.000 0.000 0.209 19 G HA3 0.008 3.968 3.960 0.000 0.000 0.209 19 G C 0.679 175.570 174.900 -0.015 0.000 1.145 19 G CA 0.297 45.439 45.100 0.069 0.000 0.791 19 G HN 0.259 nan 8.290 nan 0.000 0.530 20 R N 0.323 120.785 120.500 -0.063 0.000 2.637 20 R HA 0.349 4.689 4.340 0.000 0.000 0.269 20 R C -0.310 175.943 176.300 -0.080 0.000 1.089 20 R CA -0.175 55.880 56.100 -0.075 0.000 1.177 20 R CB 0.471 30.708 30.300 -0.104 0.000 1.091 20 R HN 0.087 nan 8.270 nan 0.000 0.540 21 K N 1.897 122.259 120.400 -0.063 0.000 2.404 21 K HA 0.221 4.541 4.320 0.000 0.000 0.257 21 K C -0.988 175.580 176.600 -0.054 0.000 1.026 21 K CA -0.397 55.856 56.287 -0.057 0.000 0.951 21 K CB 0.679 33.154 32.500 -0.041 0.000 1.203 21 K HN 0.424 nan 8.250 nan 0.000 0.446 22 D N 0.602 120.966 120.400 -0.059 0.000 2.739 22 D HA -0.162 4.478 4.640 0.000 0.000 0.240 22 D C -0.645 175.622 176.300 -0.056 0.000 1.114 22 D CA 0.637 54.606 54.000 -0.052 0.000 0.695 22 D CB -1.187 39.589 40.800 -0.041 0.000 1.078 22 D HN 0.550 nan 8.370 nan 0.000 0.434 23 S N 0.298 115.957 115.700 -0.068 0.000 2.544 23 S HA 0.189 4.659 4.470 0.000 0.000 0.290 23 S C -1.426 173.133 174.600 -0.067 0.000 1.276 23 S CA -0.699 57.458 58.200 -0.072 0.000 1.075 23 S CB 1.127 64.274 63.200 -0.088 0.000 0.849 23 S HN -0.057 nan 8.310 nan 0.000 0.494 24 P HA 0.212 nan 4.420 nan 0.000 0.253 24 P C -0.768 176.474 177.300 -0.096 0.000 1.281 24 P CA 0.448 63.504 63.100 -0.072 0.000 0.792 24 P CB -0.006 31.659 31.700 -0.059 0.000 1.193 25 L N -1.326 119.846 121.223 -0.085 0.000 2.301 25 L HA 0.652 4.992 4.340 0.000 0.000 0.264 25 L C -0.284 176.543 176.870 -0.072 0.000 1.016 25 L CA -0.895 53.893 54.840 -0.086 0.000 0.821 25 L CB 1.643 43.672 42.059 -0.050 0.000 1.346 25 L HN -0.362 nan 8.230 nan 0.000 0.429 26 D N 1.013 121.373 120.400 -0.067 0.000 2.336 26 D HA 0.379 5.019 4.640 0.000 0.000 0.248 26 D C -1.041 175.242 176.300 -0.027 0.000 1.326 26 D CA -0.345 53.628 54.000 -0.046 0.000 0.973 26 D CB 0.942 41.709 40.800 -0.054 0.000 1.255 26 D HN 0.192 nan 8.370 nan 0.000 0.558 27 I N 4.652 125.225 120.570 0.005 0.000 2.671 27 I HA 0.083 4.253 4.170 0.000 0.000 0.285 27 I C 1.447 177.573 176.117 0.016 0.000 1.148 27 I CA 0.475 61.795 61.300 0.035 0.000 1.386 27 I CB 0.338 38.390 38.000 0.087 0.000 1.406 27 I HN 0.566 nan 8.210 nan 0.000 0.540 28 I N 3.157 123.721 120.570 -0.010 0.000 4.154 28 I HA 0.699 4.869 4.170 0.000 0.000 0.334 28 I C 0.491 176.613 176.117 0.008 0.000 1.371 28 I CA -0.115 61.182 61.300 -0.005 0.000 1.110 28 I CB 0.341 38.332 38.000 -0.016 0.000 1.085 28 I HN 0.461 nan 8.210 nan 0.000 0.398 29 A N 1.422 124.241 122.820 -0.002 0.000 2.589 29 A HA 0.832 5.152 4.320 0.000 0.000 0.296 29 A C -1.281 176.326 177.584 0.039 0.000 1.062 29 A CA -0.432 51.630 52.037 0.043 0.000 0.686 29 A CB 1.580 20.651 19.000 0.118 0.000 1.282 29 A HN 0.232 nan 8.150 nan 0.000 0.404 30 I N 0.994 121.595 120.570 0.052 0.000 2.785 30 I HA 0.534 4.704 4.170 0.000 0.000 0.302 30 I C -0.616 175.571 176.117 0.116 0.000 1.069 30 I CA -0.804 60.504 61.300 0.014 0.000 1.045 30 I CB 2.710 40.538 38.000 -0.286 0.000 1.236 30 I HN 0.744 nan 8.210 nan 0.000 0.429 31 N N 3.055 121.855 118.700 0.168 0.000 2.369 31 N HA 0.485 5.225 4.740 0.000 0.000 0.287 31 N C -2.049 173.564 175.510 0.171 0.000 1.067 31 N CA -0.399 52.761 53.050 0.184 0.000 0.888 31 N CB 2.069 40.732 38.487 0.293 0.000 1.616 31 N HN 0.656 nan 8.380 nan 0.000 0.482 32 D N 0.906 121.383 120.400 0.128 0.000 2.751 32 D HA 0.050 4.690 4.640 0.000 0.000 0.236 32 D C -0.951 175.413 176.300 0.106 0.000 1.196 32 D CA -0.258 53.830 54.000 0.146 0.000 0.741 32 D CB 1.232 42.149 40.800 0.196 0.000 1.474 32 D HN 0.537 nan 8.370 nan 0.000 0.452 33 T N 0.581 115.198 114.554 0.106 0.000 4.597 33 T HA 0.518 4.868 4.350 0.000 0.000 0.214 33 T C 0.499 175.245 174.700 0.076 0.000 0.868 33 T CA 0.646 62.794 62.100 0.080 0.000 1.157 33 T CB -0.581 68.332 68.868 0.076 0.000 1.378 33 T HN 0.531 nan 8.240 nan 0.000 1.011 37 V N -1.069 118.858 119.914 0.023 0.000 2.548 37 V HA 0.055 4.175 4.120 0.000 0.000 0.249 37 V C 2.499 178.627 176.094 0.058 0.000 1.055 37 V CA 2.521 64.837 62.300 0.025 0.000 1.065 37 V CB -0.776 31.059 31.823 0.020 0.000 0.681 37 V HN 0.731 nan 8.190 nan 0.000 0.462 38 K N -0.066 120.369 120.400 0.059 0.000 2.001 38 K HA -0.305 4.015 4.320 0.000 0.000 0.214 38 K C 2.382 179.058 176.600 0.126 0.000 1.050 38 K CA 2.566 58.896 56.287 0.072 0.000 0.934 38 K CB -0.171 32.356 32.500 0.046 0.000 0.718 38 K HN 0.485 nan 8.250 nan 0.000 0.443 39 Q N -0.168 119.710 119.800 0.130 0.000 1.994 39 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 39 Q C 2.007 178.145 176.000 0.229 0.000 0.976 39 Q CA 1.817 57.731 55.803 0.185 0.000 0.828 39 Q CB -0.570 28.264 28.738 0.161 0.000 0.894 39 Q HN 0.447 nan 8.270 nan 0.000 0.432 40 A N -0.054 122.874 122.820 0.180 0.000 1.971 40 A HA -0.308 4.012 4.320 0.000 0.000 0.222 40 A C 2.272 179.982 177.584 0.210 0.000 1.182 40 A CA 2.365 54.496 52.037 0.156 0.000 0.649 40 A CB -1.038 17.889 19.000 -0.122 0.000 0.818 40 A HN 0.355 nan 8.150 nan 0.000 0.458 41 S N -2.182 113.619 115.700 0.168 0.000 2.327 41 S HA -0.121 4.349 4.470 0.000 0.000 0.213 41 S C 2.008 176.756 174.600 0.246 0.000 1.032 41 S CA 1.247 59.556 58.200 0.181 0.000 0.960 41 S CB -0.541 62.741 63.200 0.137 0.000 0.900 41 S HN 0.768 nan 8.310 nan 0.000 0.469 42 H N 1.353 120.528 119.070 0.174 0.000 2.319 42 H HA 0.024 4.580 4.556 0.000 0.000 0.297 42 H C 1.834 177.314 175.328 0.254 0.000 1.097 42 H CA 2.197 58.386 56.048 0.234 0.000 1.285 42 H CB -0.491 29.391 29.762 0.200 0.000 1.368 42 H HN 0.342 nan 8.280 nan 0.000 0.495 43 L N -0.494 120.850 121.223 0.203 0.000 2.291 43 L HA -0.086 4.254 4.340 0.000 0.000 0.214 43 L C 2.095 179.007 176.870 0.071 0.000 1.120 43 L CA 0.412 55.318 54.840 0.111 0.000 0.799 43 L CB -0.172 41.983 42.059 0.160 0.000 0.925 43 L HN 0.297 nan 8.230 nan 0.000 0.446 44 L N -0.196 121.120 121.223 0.154 0.000 2.341 44 L HA -0.067 4.273 4.340 0.000 0.000 0.214 44 L C 2.222 179.112 176.870 0.033 0.000 1.115 44 L CA 1.527 56.437 54.840 0.117 0.000 0.820 44 L CB -0.317 41.947 42.059 0.341 0.000 0.944 44 L HN -0.007 nan 8.230 nan 0.000 0.452 45 K N -0.928 119.446 120.400 -0.044 0.000 2.166 45 K HA 0.025 4.345 4.320 0.000 0.000 0.201 45 K C -0.480 175.767 176.600 -0.589 0.000 1.052 45 K CA 0.936 57.051 56.287 -0.287 0.000 0.969 45 K CB -0.094 32.137 32.500 -0.448 0.000 0.761 45 K HN 0.261 nan 8.250 nan 0.000 0.459 46 Y N 0.928 121.172 120.300 -0.093 0.000 2.328 46 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 46 Y C -0.852 174.992 175.900 -0.094 0.000 0.966 46 Y CA -1.476 56.550 58.100 -0.123 0.000 1.136 46 Y CB 1.550 39.851 38.460 -0.266 0.000 1.170 46 Y HN -0.057 nan 8.280 nan 0.000 0.470 47 D N 1.319 121.758 120.400 0.064 0.000 2.620 47 D HA 0.195 4.835 4.640 0.000 0.000 0.252 47 D C 0.101 176.425 176.300 0.040 0.000 1.207 47 D CA -0.120 53.897 54.000 0.029 0.000 0.884 47 D CB 1.931 42.722 40.800 -0.015 0.000 1.262 47 D HN 0.520 nan 8.370 nan 0.000 0.552 48 S N 1.473 117.200 115.700 0.044 0.000 2.442 48 S HA -0.092 4.378 4.470 0.000 0.000 0.236 48 S C 1.611 176.227 174.600 0.026 0.000 1.007 48 S CA 1.118 59.342 58.200 0.041 0.000 0.965 48 S CB 0.311 63.541 63.200 0.050 0.000 0.773 48 S HN 0.541 nan 8.310 nan 0.000 0.504 49 T N 1.466 116.031 114.554 0.019 0.000 2.988 49 T HA 0.290 4.640 4.350 0.000 0.000 0.240 49 T C 1.691 176.381 174.700 -0.016 0.000 1.014 49 T CA 0.286 62.389 62.100 0.004 0.000 1.155 49 T CB -0.100 68.776 68.868 0.015 0.000 0.872 49 T HN 0.185 nan 8.240 nan 0.000 0.440 50 L N 0.292 121.506 121.223 -0.015 0.000 2.127 50 L HA 0.345 4.685 4.340 0.000 0.000 0.203 50 L C 1.510 178.350 176.870 -0.051 0.000 1.080 50 L CA 0.610 55.421 54.840 -0.048 0.000 0.768 50 L CB -0.428 41.614 42.059 -0.029 0.000 0.924 50 L HN 0.545 nan 8.230 nan 0.000 0.444 51 G N -0.218 108.573 108.800 -0.016 0.000 2.362 51 G HA2 -0.109 3.851 3.960 0.000 0.000 0.517 51 G HA3 -0.109 3.851 3.960 0.000 0.000 0.517 51 G C -0.776 174.134 174.900 0.017 0.000 1.256 51 G CA -0.833 44.270 45.100 0.005 0.000 1.027 51 G HN -0.029 nan 8.290 nan 0.000 0.491 52 I N 0.691 121.279 120.570 0.030 0.000 2.474 52 I HA 0.301 4.471 4.170 0.000 0.000 0.287 52 I C 0.437 176.582 176.117 0.047 0.000 1.048 52 I CA -0.456 60.835 61.300 -0.015 0.000 1.383 52 I CB 0.814 38.811 38.000 -0.006 0.000 1.412 52 I HN 0.399 nan 8.210 nan 0.000 0.531 53 F N 6.370 126.211 119.950 -0.181 0.000 2.502 53 F HA 0.033 4.560 4.527 0.000 0.000 0.371 53 F C 0.791 176.513 175.800 -0.130 0.000 1.083 53 F CA -0.895 57.019 58.000 -0.143 0.000 1.174 53 F CB -0.081 38.820 39.000 -0.164 0.000 1.096 53 F HN 0.413 nan 8.300 nan 0.000 0.545 54 D N 5.585 126.010 120.400 0.042 0.000 2.545 54 D HA 0.428 5.068 4.640 0.000 0.000 0.227 54 D C -0.668 175.374 176.300 -0.431 0.000 1.150 54 D CA 0.425 54.340 54.000 -0.141 0.000 1.046 54 D CB -0.326 40.461 40.800 -0.021 0.000 1.098 54 D HN 0.675 nan 8.370 nan 0.000 0.502 55 A N 2.645 125.101 122.820 -0.606 0.000 2.544 55 A HA 0.347 4.667 4.320 0.000 0.000 0.291 55 A C -1.437 175.885 177.584 -0.437 0.000 1.055 55 A CA -0.882 50.742 52.037 -0.687 0.000 0.651 55 A CB 0.931 19.017 19.000 -1.524 0.000 1.296 55 A HN 0.180 nan 8.150 nan 0.000 0.431 56 D N 1.349 121.579 120.400 -0.284 0.000 2.380 56 D HA 0.447 5.087 4.640 0.000 0.000 0.230 56 D C -0.657 175.569 176.300 -0.124 0.000 1.154 56 D CA 0.309 54.215 54.000 -0.156 0.000 0.859 56 D CB 1.331 42.076 40.800 -0.091 0.000 1.045 56 D HN 0.221 nan 8.370 nan 0.000 0.495 57 V N 4.516 124.379 119.914 -0.084 0.000 2.250 57 V HA 0.202 4.322 4.120 0.000 0.000 0.268 57 V C 0.118 176.227 176.094 0.024 0.000 1.043 57 V CA -0.698 61.596 62.300 -0.009 0.000 0.814 57 V CB 0.178 32.027 31.823 0.045 0.000 1.072 57 V HN 0.369 nan 8.190 nan 0.000 0.451 58 K N 3.984 124.398 120.400 0.023 0.000 2.316 58 K HA 0.788 5.108 4.320 0.000 0.000 0.251 58 K C -3.049 173.573 176.600 0.037 0.000 0.934 58 K CA -2.089 54.221 56.287 0.038 0.000 0.802 58 K CB 2.412 34.928 32.500 0.026 0.000 1.171 58 K HN 0.100 nan 8.250 nan 0.000 0.426 59 P HA -0.119 nan 4.420 nan 0.000 0.295 59 P C 0.351 177.664 177.300 0.022 0.000 1.300 59 P CA 0.273 63.394 63.100 0.034 0.000 0.801 59 P CB -0.171 31.551 31.700 0.037 0.000 1.420 60 G N -0.023 108.785 108.800 0.012 0.000 4.312 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.457 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.457 60 G C 0.901 175.807 174.900 0.010 0.000 1.344 60 G CA -0.068 45.038 45.100 0.010 0.000 0.917 60 G HN 0.450 nan 8.290 nan 0.000 0.642 61 E N -0.726 119.479 120.200 0.009 0.000 2.331 61 E HA -0.063 4.287 4.350 0.000 0.000 0.199 61 E C 1.361 177.966 176.600 0.008 0.000 1.008 61 E CA 1.451 57.856 56.400 0.009 0.000 0.843 61 E CB -0.067 29.638 29.700 0.007 0.000 0.761 61 E HN 0.373 nan 8.360 nan 0.000 0.507 62 T N 0.204 114.762 114.554 0.007 0.000 3.658 62 T HA 0.606 4.956 4.350 0.000 0.000 0.245 62 T C -0.572 174.131 174.700 0.006 0.000 1.292 62 T CA 0.183 62.287 62.100 0.006 0.000 1.598 62 T CB 0.669 69.541 68.868 0.007 0.000 0.861 62 T HN 0.180 nan 8.240 nan 0.000 0.663 63 A N 1.680 124.501 122.820 0.001 0.000 2.517 63 A HA 0.696 5.016 4.320 0.000 0.000 0.296 63 A C -2.045 175.537 177.584 -0.003 0.000 0.983 63 A CA -1.043 50.992 52.037 -0.003 0.000 0.634 63 A CB 0.390 19.394 19.000 0.005 0.000 1.341 63 A HN 0.598 nan 8.150 nan 0.000 0.438 64 I N -1.632 118.933 120.570 -0.009 0.000 2.892 64 I HA 0.909 5.079 4.170 0.000 0.000 0.306 64 I C -0.126 175.997 176.117 0.009 0.000 1.078 64 I CA -0.810 60.492 61.300 0.002 0.000 1.032 64 I CB 2.216 40.212 38.000 -0.006 0.000 1.229 64 I HN 0.733 nan 8.210 nan 0.000 0.435 65 S N 2.840 118.550 115.700 0.016 0.000 2.478 65 S HA 0.797 5.267 4.470 0.000 0.000 0.312 65 S C -1.042 173.563 174.600 0.009 0.000 1.094 65 S CA -0.462 57.745 58.200 0.012 0.000 1.081 65 S CB 1.037 64.241 63.200 0.007 0.000 1.007 65 S HN 0.566 nan 8.310 nan 0.000 0.475 66 V N 5.128 125.050 119.914 0.013 0.000 2.325 66 V HA 0.376 4.496 4.120 0.000 0.000 0.280 66 V C -0.717 175.366 176.094 -0.019 0.000 1.016 66 V CA -0.646 61.648 62.300 -0.011 0.000 0.818 66 V CB 0.813 32.665 31.823 0.048 0.000 1.019 66 V HN 1.029 nan 8.190 nan 0.000 0.434 67 D N 4.434 124.800 120.400 -0.057 0.000 2.699 67 D HA -0.162 4.478 4.640 0.000 0.000 0.239 67 D C 1.336 177.633 176.300 -0.004 0.000 1.136 67 D CA 1.978 55.959 54.000 -0.031 0.000 0.668 67 D CB -1.175 39.633 40.800 0.014 0.000 1.060 67 D HN 1.261 nan 8.370 nan 0.000 0.429 68 G N -1.107 107.689 108.800 -0.007 0.000 2.320 68 G HA2 -0.384 3.576 3.960 0.000 0.000 0.242 68 G HA3 -0.384 3.576 3.960 0.000 0.000 0.242 68 G C 0.418 175.322 174.900 0.006 0.000 1.033 68 G CA 0.535 45.634 45.100 -0.001 0.000 0.620 68 G HN 0.520 nan 8.290 nan 0.000 0.517 69 K N 0.274 120.682 120.400 0.015 0.000 2.218 69 K HA 0.597 4.918 4.320 0.000 0.000 0.276 69 K C -0.355 176.256 176.600 0.019 0.000 1.022 69 K CA -0.467 55.832 56.287 0.019 0.000 0.946 69 K CB 1.209 33.730 32.500 0.034 0.000 1.000 69 K HN 0.153 nan 8.250 nan 0.000 0.468 70 I N 3.278 123.857 120.570 0.015 0.000 2.412 70 I HA 0.343 4.513 4.170 0.000 0.000 0.296 70 I C -0.260 175.866 176.117 0.015 0.000 0.987 70 I CA -0.316 60.992 61.300 0.013 0.000 1.180 70 I CB 1.269 39.276 38.000 0.011 0.000 1.340 70 I HN 0.417 nan 8.210 nan 0.000 0.455 71 I N 5.054 125.630 120.570 0.010 0.000 2.466 71 I HA 0.287 4.457 4.170 0.000 0.000 0.289 71 I C -0.600 175.516 176.117 -0.000 0.000 1.026 71 I CA -1.080 60.223 61.300 0.006 0.000 1.078 71 I CB 1.578 39.577 38.000 -0.003 0.000 1.249 71 I HN 0.373 nan 8.210 nan 0.000 0.429 72 Q N 5.185 124.997 119.800 0.020 0.000 2.271 72 Q HA 0.198 4.538 4.340 0.000 0.000 0.273 72 Q C -0.418 175.597 176.000 0.025 0.000 1.051 72 Q CA -0.048 55.775 55.803 0.034 0.000 0.901 72 Q CB 1.486 30.269 28.738 0.074 0.000 1.174 72 Q HN 0.390 nan 8.270 nan 0.000 0.385 73 V N 4.701 124.617 119.914 0.003 0.000 2.259 73 V HA 0.173 4.293 4.120 0.000 0.000 0.267 73 V C 0.426 176.526 176.094 0.011 0.000 1.051 73 V CA -0.573 61.715 62.300 -0.019 0.000 0.830 73 V CB 0.705 32.496 31.823 -0.054 0.000 1.080 73 V HN 0.554 nan 8.190 nan 0.000 0.467 74 V N 1.975 121.913 119.914 0.041 0.000 3.295 74 V HA 0.782 4.902 4.120 0.000 0.000 0.308 74 V C 0.441 176.542 176.094 0.012 0.000 1.068 74 V CA -0.381 61.928 62.300 0.015 0.000 1.062 74 V CB 1.731 33.546 31.823 -0.014 0.000 1.162 74 V HN 0.663 nan 8.190 nan 0.000 0.456 75 S N 1.490 117.184 115.700 -0.010 0.000 2.479 75 S HA 0.359 4.829 4.470 0.000 0.000 0.169 75 S C -0.847 173.748 174.600 -0.009 0.000 1.181 75 S CA -0.520 57.685 58.200 0.007 0.000 1.169 75 S CB -0.639 62.570 63.200 0.016 0.000 1.384 75 S HN 1.111 nan 8.310 nan 0.000 0.412 76 N N 1.808 120.495 118.700 -0.022 0.000 2.371 76 N HA 0.386 5.126 4.740 0.000 0.000 0.291 76 N C 0.932 176.439 175.510 -0.004 0.000 1.053 76 N CA -0.721 52.308 53.050 -0.035 0.000 0.870 76 N CB 1.030 39.460 38.487 -0.096 0.000 1.503 76 N HN 0.331 nan 8.380 nan 0.000 0.485 77 R N 0.891 121.410 120.500 0.031 0.000 2.148 77 R HA -0.035 4.305 4.340 0.000 0.000 0.227 77 R C 0.277 176.641 176.300 0.106 0.000 1.103 77 R CA 0.679 56.836 56.100 0.095 0.000 0.983 77 R CB -0.117 30.239 30.300 0.093 0.000 0.874 77 R HN 0.453 nan 8.270 nan 0.000 0.451 78 N N 1.224 119.927 118.700 0.006 0.000 2.521 78 N HA 0.069 4.809 4.740 0.000 0.000 0.236 78 N C -2.133 173.249 175.510 -0.213 0.000 1.067 78 N CA -2.050 50.969 53.050 -0.052 0.000 0.939 78 N CB 1.366 39.826 38.487 -0.045 0.000 1.201 78 N HN -0.164 nan 8.380 nan 0.000 0.511 79 P HA -0.123 nan 4.420 nan 0.000 0.218 79 P C 0.984 177.998 177.300 -0.475 0.000 1.147 79 P CA 1.169 63.892 63.100 -0.628 0.000 0.827 79 P CB 0.387 31.341 31.700 -1.244 0.000 0.778 80 S N -1.206 114.301 115.700 -0.320 0.000 2.447 80 S HA -0.001 4.469 4.470 0.000 0.000 0.233 80 S C 1.215 175.688 174.600 -0.210 0.000 1.006 80 S CA 0.768 58.839 58.200 -0.216 0.000 0.957 80 S CB -0.613 62.507 63.200 -0.133 0.000 0.773 80 S HN 0.191 nan 8.310 nan 0.000 0.507 81 L N 1.645 122.726 121.223 -0.237 0.000 2.912 81 L HA 0.372 4.712 4.340 0.000 0.000 0.240 81 L C -0.548 176.124 176.870 -0.329 0.000 1.262 81 L CA -0.081 54.627 54.840 -0.220 0.000 1.058 81 L CB -0.296 41.670 42.059 -0.155 0.000 1.383 81 L HN 0.110 nan 8.230 nan 0.000 0.512 82 L N 0.760 121.665 121.223 -0.529 0.000 2.322 82 L HA 0.370 4.710 4.340 0.000 0.000 0.279 82 L C -1.687 174.730 176.870 -0.755 0.000 1.036 82 L CA -1.811 52.490 54.840 -0.898 0.000 0.807 82 L CB 1.459 42.491 42.059 -1.711 0.000 1.226 82 L HN -0.145 nan 8.230 nan 0.000 0.433 83 P HA -0.073 nan 4.420 nan 0.000 0.301 83 P C 0.449 177.895 177.300 0.243 0.000 1.560 83 P CA 0.680 63.715 63.100 -0.108 0.000 0.784 83 P CB -0.238 31.445 31.700 -0.028 0.000 1.715 84 W N 0.134 121.450 121.300 0.027 0.000 2.379 84 W HA -0.110 4.550 4.660 0.000 0.000 0.307 84 W C 2.343 178.882 176.519 0.034 0.000 1.200 84 W CA 0.210 57.577 57.345 0.037 0.000 1.297 84 W CB -0.274 29.221 29.460 0.058 0.000 1.140 84 W HN 0.042 nan 8.180 nan 0.000 0.507 85 K N 1.102 121.666 120.400 0.274 0.000 2.057 85 K HA -0.211 4.109 4.320 0.000 0.000 0.206 85 K C 2.025 178.703 176.600 0.130 0.000 1.050 85 K CA 1.382 57.769 56.287 0.166 0.000 0.935 85 K CB -0.363 32.203 32.500 0.111 0.000 0.715 85 K HN -0.051 nan 8.250 nan 0.000 0.439 86 E N 0.746 121.017 120.200 0.119 0.000 2.204 86 E HA -0.156 4.194 4.350 0.000 0.000 0.195 86 E C 1.489 178.150 176.600 0.102 0.000 0.990 86 E CA 0.847 57.300 56.400 0.088 0.000 0.821 86 E CB 0.143 29.879 29.700 0.061 0.000 0.750 86 E HN 0.389 nan 8.360 nan 0.000 0.477 87 L N -0.484 120.832 121.223 0.155 0.000 2.640 87 L HA 0.223 4.563 4.340 0.000 0.000 0.230 87 L C 1.022 177.947 176.870 0.092 0.000 1.123 87 L CA 0.265 55.185 54.840 0.133 0.000 0.900 87 L CB 0.374 42.552 42.059 0.199 0.000 1.146 87 L HN 0.172 nan 8.230 nan 0.000 0.484 88 G N 1.778 110.636 108.800 0.097 0.000 2.338 88 G HA2 -0.250 3.710 3.960 0.000 0.000 0.296 88 G HA3 -0.250 3.710 3.960 0.000 0.000 0.296 88 G C 0.129 175.044 174.900 0.025 0.000 1.040 88 G CA -0.228 44.910 45.100 0.064 0.000 1.004 88 G HN 0.166 nan 8.290 nan 0.000 0.509 89 I N 0.442 121.025 120.570 0.023 0.000 2.496 89 I HA 0.184 4.354 4.170 0.000 0.000 0.285 89 I C 0.845 176.925 176.117 -0.062 0.000 1.080 89 I CA -0.309 60.930 61.300 -0.102 0.000 1.404 89 I CB 0.978 38.792 38.000 -0.310 0.000 1.403 89 I HN 0.135 nan 8.210 nan 0.000 0.539 90 D N 5.522 125.861 120.400 -0.101 0.000 2.290 90 D HA 0.224 4.864 4.640 0.000 0.000 0.224 90 D C 0.596 176.932 176.300 0.060 0.000 0.967 90 D CA 1.228 55.224 54.000 -0.007 0.000 0.893 90 D CB 0.766 41.360 40.800 -0.343 0.000 1.037 90 D HN 0.361 nan 8.370 nan 0.000 0.477 91 I N 1.425 121.939 120.570 -0.093 0.000 2.465 91 I HA 0.221 4.391 4.170 0.000 0.000 0.291 91 I C -0.650 175.328 176.117 -0.231 0.000 1.014 91 I CA -0.750 60.502 61.300 -0.081 0.000 1.093 91 I CB 2.922 40.887 38.000 -0.058 0.000 1.267 91 I HN -0.346 nan 8.210 nan 0.000 0.431 92 V N 6.891 126.643 119.914 -0.269 0.000 2.483 92 V HA 0.370 4.490 4.120 0.000 0.000 0.295 92 V C -0.196 175.696 176.094 -0.337 0.000 1.035 92 V CA -0.589 61.462 62.300 -0.415 0.000 0.896 92 V CB 2.033 33.503 31.823 -0.588 0.000 0.986 92 V HN 0.390 nan 8.190 nan 0.000 0.447 93 I N 4.090 124.445 120.570 -0.359 0.000 2.287 93 I HA 0.294 4.464 4.170 0.000 0.000 0.290 93 I C 0.468 176.440 176.117 -0.241 0.000 1.069 93 I CA -0.197 60.877 61.300 -0.377 0.000 1.237 93 I CB 0.845 38.442 38.000 -0.671 0.000 1.418 93 I HN 0.479 nan 8.210 nan 0.000 0.481 94 E N 5.191 125.294 120.200 -0.162 0.000 2.003 94 E HA 0.333 4.683 4.350 0.000 0.000 0.279 94 E C 0.760 177.384 176.600 0.039 0.000 1.132 94 E CA -0.038 56.347 56.400 -0.024 0.000 0.888 94 E CB 0.860 30.595 29.700 0.059 0.000 1.056 94 E HN 0.697 nan 8.360 nan 0.000 0.399 95 G N 2.240 111.081 108.800 0.069 0.000 3.993 95 G HA2 -0.048 3.912 3.960 0.000 0.000 0.294 95 G HA3 -0.048 3.912 3.960 0.000 0.000 0.294 95 G C 1.095 176.067 174.900 0.121 0.000 1.043 95 G CA 0.221 45.368 45.100 0.079 0.000 0.839 95 G HN 0.485 nan 8.290 nan 0.000 0.516 96 T N -3.316 111.349 114.554 0.185 0.000 3.014 96 T HA 0.274 4.624 4.350 0.000 0.000 0.263 96 T C 2.081 176.835 174.700 0.089 0.000 1.078 96 T CA 1.190 63.402 62.100 0.186 0.000 1.135 96 T CB -0.010 69.064 68.868 0.343 0.000 0.895 96 T HN 1.238 nan 8.240 nan 0.000 0.480 97 G N 0.827 109.673 108.800 0.077 0.000 2.148 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 97 G C 0.594 175.459 174.900 -0.057 0.000 0.981 97 G CA 0.544 45.653 45.100 0.015 0.000 0.670 97 G HN 1.673 nan 8.290 nan 0.000 0.528 98 V N -4.629 115.203 119.914 -0.137 0.000 3.265 98 V HA 0.746 4.866 4.120 0.000 0.000 0.346 98 V C 0.232 175.859 176.094 -0.779 0.000 1.447 98 V CA -0.103 61.953 62.300 -0.407 0.000 1.179 98 V CB -0.554 30.962 31.823 -0.512 0.000 1.103 98 V HN 0.449 nan 8.190 nan 0.000 0.530 99 F N 0.043 120.030 119.950 0.062 0.000 2.548 99 F HA 0.391 4.918 4.527 0.000 0.000 0.379 99 F C 1.164 177.010 175.800 0.076 0.000 1.380 99 F CA 0.067 58.113 58.000 0.076 0.000 1.095 99 F CB 1.090 40.168 39.000 0.130 0.000 1.270 99 F HN 0.054 nan 8.300 nan 0.000 0.509 100 V N -2.529 117.469 119.914 0.139 0.000 3.573 100 V HA 0.077 4.197 4.120 0.000 0.000 0.270 100 V C 0.603 176.748 176.094 0.085 0.000 1.221 100 V CA 0.422 62.784 62.300 0.104 0.000 1.163 100 V CB -0.736 31.119 31.823 0.053 0.000 0.847 100 V HN 0.289 nan 8.190 nan 0.000 0.468 101 D N 0.153 120.609 120.400 0.093 0.000 2.181 101 D HA 0.163 4.803 4.640 0.000 0.000 0.248 101 D C 1.121 177.477 176.300 0.093 0.000 1.020 101 D CA -0.706 53.337 54.000 0.071 0.000 0.891 101 D CB 2.329 43.159 40.800 0.050 0.000 1.187 101 D HN 0.072 nan 8.370 nan 0.000 0.443 102 R N 1.311 121.852 120.500 0.068 0.000 2.113 102 R HA -0.262 4.078 4.340 0.000 0.000 0.244 102 R C 1.866 178.212 176.300 0.076 0.000 1.142 102 R CA 2.108 58.249 56.100 0.069 0.000 0.953 102 R CB -0.137 30.191 30.300 0.047 0.000 0.860 102 R HN 0.718 nan 8.270 nan 0.000 0.438 103 E N -1.199 119.041 120.200 0.068 0.000 2.153 103 E HA -0.137 4.213 4.350 0.000 0.000 0.194 103 E C 1.735 178.390 176.600 0.092 0.000 0.988 103 E CA 1.268 57.708 56.400 0.065 0.000 0.811 103 E CB -0.183 29.549 29.700 0.052 0.000 0.746 103 E HN 0.591 nan 8.360 nan 0.000 0.466 104 G N 0.469 109.355 108.800 0.144 0.000 2.395 104 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 104 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 104 G C 1.625 176.647 174.900 0.203 0.000 1.177 104 G CA 0.615 45.869 45.100 0.257 0.000 0.794 104 G HN 0.366 nan 8.290 nan 0.000 0.532 105 A N 0.803 123.748 122.820 0.208 0.000 2.015 105 A HA 0.209 4.529 4.320 0.000 0.000 0.219 105 A C 2.578 180.259 177.584 0.161 0.000 1.163 105 A CA 1.851 54.019 52.037 0.218 0.000 0.646 105 A CB -0.742 18.370 19.000 0.187 0.000 0.806 105 A HN 0.482 nan 8.150 nan 0.000 0.448 106 G N -0.247 108.614 108.800 0.102 0.000 2.471 106 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 106 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 106 G C 1.541 176.468 174.900 0.045 0.000 1.125 106 G CA 0.881 46.029 45.100 0.079 0.000 0.775 106 G HN 0.589 nan 8.290 nan 0.000 0.548 107 K N -0.177 120.204 120.400 -0.032 0.000 2.113 107 K HA -0.134 4.186 4.320 0.000 0.000 0.208 107 K C 2.160 178.689 176.600 -0.119 0.000 1.047 107 K CA 1.195 57.407 56.287 -0.125 0.000 0.928 107 K CB -0.229 32.115 32.500 -0.261 0.000 0.716 107 K HN 0.323 nan 8.250 nan 0.000 0.446 108 H N 0.377 119.466 119.070 0.032 0.000 2.387 108 H HA -0.050 4.506 4.556 0.000 0.000 0.299 108 H C 2.139 177.595 175.328 0.213 0.000 1.090 108 H CA 1.181 57.343 56.048 0.189 0.000 1.332 108 H CB -0.029 29.843 29.762 0.183 0.000 1.386 108 H HN 0.196 nan 8.280 nan 0.000 0.516 109 I N 0.775 121.483 120.570 0.230 0.000 2.353 109 I HA -0.181 3.989 4.170 0.000 0.000 0.248 109 I C 2.035 178.228 176.117 0.127 0.000 1.119 109 I CA 0.924 62.324 61.300 0.168 0.000 1.417 109 I CB -0.105 37.965 38.000 0.118 0.000 1.078 109 I HN 0.239 nan 8.210 nan 0.000 0.421 110 E N 1.222 121.472 120.200 0.083 0.000 2.204 110 E HA -0.168 4.182 4.350 0.000 0.000 0.195 110 E C 1.964 178.595 176.600 0.051 0.000 0.990 110 E CA 1.186 57.614 56.400 0.048 0.000 0.821 110 E CB -0.169 29.537 29.700 0.010 0.000 0.750 110 E HN 0.470 nan 8.360 nan 0.000 0.477 111 A N 0.056 122.919 122.820 0.072 0.000 2.238 111 A HA 0.353 4.673 4.320 0.000 0.000 0.208 111 A C 1.631 179.315 177.584 0.166 0.000 1.177 111 A CA 0.847 52.916 52.037 0.053 0.000 0.804 111 A CB 0.004 18.961 19.000 -0.072 0.000 0.823 111 A HN 0.366 nan 8.150 nan 0.000 0.482 112 G N -1.431 107.493 108.800 0.207 0.000 2.909 112 G HA2 0.194 4.154 3.960 0.000 0.000 0.198 112 G HA3 0.194 4.154 3.960 0.000 0.000 0.198 112 G C 0.644 175.682 174.900 0.230 0.000 1.124 112 G CA -0.075 45.158 45.100 0.223 0.000 0.796 112 G HN 1.491 nan 8.290 nan 0.000 0.489 113 A N 0.847 123.847 122.820 0.300 0.000 2.561 113 A HA 0.502 4.822 4.320 0.000 0.000 0.234 113 A C 1.170 178.841 177.584 0.145 0.000 1.055 113 A CA 1.497 53.619 52.037 0.142 0.000 0.756 113 A CB 0.156 19.183 19.000 0.044 0.000 0.986 113 A HN 0.517 nan 8.150 nan 0.000 0.505 114 K N 0.308 120.798 120.400 0.150 0.000 2.361 114 K HA 0.134 4.454 4.320 0.000 0.000 0.194 114 K C 0.300 176.982 176.600 0.136 0.000 1.032 114 K CA 0.660 57.042 56.287 0.158 0.000 1.048 114 K CB 0.290 32.929 32.500 0.230 0.000 0.842 114 K HN 0.632 nan 8.250 nan 0.000 0.526 115 K N 0.434 120.922 120.400 0.146 0.000 2.551 115 K HA 0.373 4.693 4.320 0.000 0.000 0.269 115 K C -1.918 174.711 176.600 0.049 0.000 0.949 115 K CA -0.611 55.748 56.287 0.120 0.000 0.849 115 K CB 2.519 35.142 32.500 0.205 0.000 1.411 115 K HN -0.245 nan 8.250 nan 0.000 0.432 116 V N 3.965 123.902 119.914 0.039 0.000 2.686 116 V HA 0.503 4.623 4.120 0.000 0.000 0.306 116 V C -0.872 175.214 176.094 -0.014 0.000 1.065 116 V CA -0.718 61.571 62.300 -0.019 0.000 0.894 116 V CB 1.828 33.670 31.823 0.031 0.000 1.004 116 V HN 0.646 nan 8.190 nan 0.000 0.424 117 I N 5.404 125.931 120.570 -0.071 0.000 2.382 117 I HA 0.442 4.612 4.170 0.000 0.000 0.285 117 I C -0.330 175.758 176.117 -0.049 0.000 1.007 117 I CA -0.392 60.873 61.300 -0.059 0.000 1.142 117 I CB 1.572 39.506 38.000 -0.111 0.000 1.289 117 I HN 0.460 nan 8.210 nan 0.000 0.453 118 I N 5.758 126.335 120.570 0.013 0.000 2.436 118 I HA 0.009 4.179 4.170 0.000 0.000 0.289 118 I C 1.368 177.525 176.117 0.067 0.000 1.083 118 I CA 0.025 61.353 61.300 0.048 0.000 1.372 118 I CB 1.004 39.047 38.000 0.072 0.000 1.408 118 I HN 0.620 nan 8.210 nan 0.000 0.516 119 T N 2.870 117.473 114.554 0.082 0.000 3.565 119 T HA 0.523 4.873 4.350 0.000 0.000 0.248 119 T C 0.188 175.020 174.700 0.221 0.000 1.033 119 T CA -0.265 61.957 62.100 0.203 0.000 0.952 119 T CB -0.336 68.645 68.868 0.188 0.000 1.072 119 T HN 0.692 nan 8.240 nan 0.000 0.609 120 A N 0.565 123.469 122.820 0.141 0.000 2.564 120 A HA 0.789 5.109 4.320 0.000 0.000 0.291 120 A C -3.025 174.592 177.584 0.056 0.000 1.102 120 A CA -1.784 50.291 52.037 0.062 0.000 0.660 120 A CB 0.476 19.488 19.000 0.020 0.000 1.283 120 A HN 0.174 nan 8.150 nan 0.000 0.430 121 P HA 0.334 nan 4.420 nan 0.000 0.286 121 P C -0.909 176.401 177.300 0.016 0.000 1.278 121 P CA 0.167 63.276 63.100 0.015 0.000 0.785 121 P CB 0.270 31.968 31.700 -0.004 0.000 1.269 122 K N -0.775 119.635 120.400 0.017 0.000 2.557 122 K HA 0.580 4.900 4.320 0.000 0.000 0.257 122 K C -0.496 176.113 176.600 0.016 0.000 0.933 122 K CA -0.582 55.711 56.287 0.010 0.000 0.820 122 K CB 2.005 34.511 32.500 0.011 0.000 1.330 122 K HN 0.829 nan 8.250 nan 0.000 0.432 123 G N 1.690 110.494 108.800 0.008 0.000 2.500 123 G HA2 -0.188 3.772 3.960 0.000 0.000 0.209 123 G HA3 -0.188 3.772 3.960 0.000 0.000 0.209 123 G C -1.410 173.492 174.900 0.004 0.000 1.283 123 G CA -0.702 44.405 45.100 0.010 0.000 0.960 123 G HN 0.614 nan 8.290 nan 0.000 0.528 124 D N 1.178 121.582 120.400 0.008 0.000 2.551 124 D HA 0.431 5.071 4.640 0.000 0.000 0.223 124 D C 0.292 176.595 176.300 0.005 0.000 1.144 124 D CA -0.034 53.967 54.000 0.002 0.000 1.025 124 D CB -0.366 40.436 40.800 0.004 0.000 1.085 124 D HN 0.414 nan 8.370 nan 0.000 0.506 125 I N 3.591 124.157 120.570 -0.007 0.000 2.411 125 I HA 0.294 4.464 4.170 0.000 0.000 0.284 125 I C -2.150 173.931 176.117 -0.060 0.000 1.012 125 I CA -2.600 58.695 61.300 -0.008 0.000 1.119 125 I CB 1.160 39.163 38.000 0.004 0.000 1.261 125 I HN -0.015 nan 8.210 nan 0.000 0.448 126 P HA 0.173 nan 4.420 nan 0.000 0.268 126 P C -0.285 176.760 177.300 -0.424 0.000 1.205 126 P CA 0.254 63.205 63.100 -0.248 0.000 0.771 126 P CB 0.581 32.192 31.700 -0.149 0.000 0.858 127 T N 2.839 117.055 114.554 -0.562 0.000 2.823 127 T HA 0.527 4.877 4.350 0.000 0.000 0.279 127 T C -0.885 173.428 174.700 -0.645 0.000 0.998 127 T CA -0.096 61.745 62.100 -0.432 0.000 0.994 127 T CB 0.286 69.040 68.868 -0.190 0.000 0.960 127 T HN 0.128 nan 8.240 nan 0.000 0.448 128 Y N 0.719 121.037 120.300 0.029 0.000 2.512 128 Y HA 0.660 5.210 4.550 0.000 0.000 0.348 128 Y C -0.426 175.482 175.900 0.013 0.000 0.990 128 Y CA -1.267 56.847 58.100 0.024 0.000 1.033 128 Y CB 1.872 40.343 38.460 0.019 0.000 1.259 128 Y HN 0.293 nan 8.280 nan 0.000 0.461 129 V N 3.078 123.107 119.914 0.191 0.000 2.488 129 V HA 0.252 4.372 4.120 0.000 0.000 0.293 129 V C -0.615 175.531 176.094 0.086 0.000 1.027 129 V CA -1.070 61.293 62.300 0.104 0.000 0.862 129 V CB 1.596 33.463 31.823 0.074 0.000 1.008 129 V HN 0.601 nan 8.190 nan 0.000 0.428 130 V N 5.011 124.957 119.914 0.052 0.000 2.644 130 V HA 0.324 4.444 4.120 0.000 0.000 0.305 130 V C 1.596 177.720 176.094 0.050 0.000 1.053 130 V CA 2.097 64.418 62.300 0.035 0.000 1.186 130 V CB 0.368 32.195 31.823 0.005 0.000 0.895 130 V HN 1.338 nan 8.190 nan 0.000 0.490 131 G N 3.534 112.365 108.800 0.052 0.000 2.217 131 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 131 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 131 G C 0.483 175.422 174.900 0.065 0.000 0.990 131 G CA 0.361 45.499 45.100 0.063 0.000 0.627 131 G HN 0.689 nan 8.290 nan 0.000 0.522 132 V N 0.233 120.186 119.914 0.066 0.000 3.013 132 V HA 0.278 4.398 4.120 0.000 0.000 0.238 132 V C 1.334 177.472 176.094 0.073 0.000 1.161 132 V CA 2.205 64.543 62.300 0.064 0.000 1.170 132 V CB 0.532 32.389 31.823 0.056 0.000 0.917 132 V HN 0.906 nan 8.190 nan 0.000 0.478 133 N N -1.252 117.507 118.700 0.098 0.000 1.975 133 N HA 0.176 4.916 4.740 0.000 0.000 0.220 133 N C 0.942 176.551 175.510 0.166 0.000 1.413 133 N CA 0.581 53.708 53.050 0.128 0.000 0.722 133 N CB -0.041 38.536 38.487 0.150 0.000 1.151 133 N HN 0.096 nan 8.380 nan 0.000 0.557 134 A N 1.299 124.184 122.820 0.109 0.000 2.070 134 A HA -0.198 4.122 4.320 0.000 0.000 0.220 134 A C 1.646 179.175 177.584 -0.091 0.000 1.159 134 A CA 1.727 53.754 52.037 -0.018 0.000 0.656 134 A CB -0.605 18.381 19.000 -0.024 0.000 0.800 134 A HN 0.602 nan 8.150 nan 0.000 0.453 135 D N 0.839 121.235 120.400 -0.007 0.000 2.228 135 D HA -0.153 4.487 4.640 0.000 0.000 0.203 135 D C 1.621 177.909 176.300 -0.019 0.000 0.988 135 D CA 1.333 55.331 54.000 -0.003 0.000 0.864 135 D CB -0.393 40.419 40.800 0.019 0.000 0.928 135 D HN 0.500 nan 8.370 nan 0.000 0.469 136 A N 0.087 122.903 122.820 -0.007 0.000 2.238 136 A HA -0.015 4.305 4.320 0.000 0.000 0.208 136 A C 0.759 178.295 177.584 -0.081 0.000 1.177 136 A CA -0.367 51.683 52.037 0.022 0.000 0.804 136 A CB -0.757 18.342 19.000 0.165 0.000 0.823 136 A HN 0.286 nan 8.150 nan 0.000 0.482 137 Y N 0.993 120.973 120.300 -0.532 0.000 2.607 137 Y HA 0.293 4.843 4.550 0.000 0.000 0.348 137 Y C -0.009 175.751 175.900 -0.233 0.000 1.261 137 Y CA 0.078 57.773 58.100 -0.676 0.000 1.480 137 Y CB 0.383 38.399 38.460 -0.740 0.000 1.358 137 Y HN 0.056 nan 8.280 nan 0.000 0.630 138 S N 3.469 118.486 115.700 -1.140 0.000 2.557 138 S HA 0.158 4.628 4.470 0.000 0.000 0.291 138 S C 0.107 173.915 174.600 -1.321 0.000 1.116 138 S CA -0.285 57.340 58.200 -0.959 0.000 0.992 138 S CB 0.769 63.666 63.200 -0.505 0.000 1.028 138 S HN 0.879 nan 8.310 nan 0.000 0.484 139 H N 2.019 120.616 119.070 -0.788 0.000 2.426 139 H HA -0.148 4.408 4.556 0.000 0.000 0.298 139 H C 0.851 175.983 175.328 -0.326 0.000 1.107 139 H CA 2.263 58.026 56.048 -0.476 0.000 1.298 139 H CB -0.512 29.078 29.762 -0.287 0.000 1.377 139 H HN 0.601 nan 8.280 nan 0.000 0.519 140 D N 0.135 120.108 120.400 -0.711 0.000 2.323 140 D HA -0.006 4.634 4.640 0.000 0.000 0.239 140 D C -0.338 175.857 176.300 -0.175 0.000 1.129 140 D CA -0.042 53.762 54.000 -0.327 0.000 0.865 140 D CB -0.314 40.264 40.800 -0.369 0.000 0.913 140 D HN 0.615 nan 8.370 nan 0.000 0.517 141 E N 1.226 121.349 120.200 -0.128 0.000 2.073 141 E HA 0.127 4.477 4.350 0.000 0.000 0.269 141 E C -1.588 175.088 176.600 0.126 0.000 0.917 141 E CA -1.950 54.472 56.400 0.037 0.000 0.757 141 E CB 1.769 31.553 29.700 0.140 0.000 1.111 141 E HN 0.104 nan 8.360 nan 0.000 0.410 142 P HA -0.076 nan 4.420 nan 0.000 0.217 142 P C 0.227 177.588 177.300 0.101 0.000 1.151 142 P CA 0.999 64.144 63.100 0.076 0.000 0.828 142 P CB 0.769 32.499 31.700 0.051 0.000 0.788 143 I N 1.490 122.122 120.570 0.103 0.000 2.447 143 I HA 0.389 4.559 4.170 0.000 0.000 0.287 143 I C 0.222 176.403 176.117 0.106 0.000 1.023 143 I CA -1.174 60.184 61.300 0.097 0.000 1.083 143 I CB 1.940 39.991 38.000 0.085 0.000 1.245 143 I HN -0.125 nan 8.210 nan 0.000 0.434 144 I N 1.938 122.570 120.570 0.104 0.000 2.934 144 I HA 0.706 4.876 4.170 0.000 0.000 0.306 144 I C -0.648 175.506 176.117 0.062 0.000 1.110 144 I CA -0.598 60.767 61.300 0.108 0.000 1.019 144 I CB 2.346 40.490 38.000 0.240 0.000 1.227 144 I HN 0.473 nan 8.210 nan 0.000 0.434 145 S N 1.968 117.686 115.700 0.030 0.000 2.501 145 S HA 0.367 4.837 4.470 0.000 0.000 0.301 145 S C 0.045 174.677 174.600 0.054 0.000 1.096 145 S CA -0.559 57.662 58.200 0.035 0.000 1.063 145 S CB 1.326 64.534 63.200 0.014 0.000 1.042 145 S HN 0.810 nan 8.310 nan 0.000 0.494 146 N N 2.840 121.590 118.700 0.084 0.000 2.270 146 N HA 0.422 5.162 4.740 0.000 0.000 0.198 146 N C 0.402 176.021 175.510 0.181 0.000 1.117 146 N CA 0.786 53.888 53.050 0.086 0.000 0.845 146 N CB 0.010 38.483 38.487 -0.023 0.000 0.980 146 N HN 1.038 nan 8.380 nan 0.000 0.486 147 A N -0.766 122.149 122.820 0.158 0.000 6.215 147 A HA -0.119 4.201 4.320 0.000 0.000 0.239 147 A C 0.148 177.842 177.584 0.183 0.000 2.274 147 A CA 0.360 52.481 52.037 0.140 0.000 0.700 147 A CB -2.075 16.992 19.000 0.112 0.000 0.946 147 A HN 0.817 nan 8.150 nan 0.000 0.354 148 S N -1.305 114.443 115.700 0.080 0.000 2.681 148 S HA 0.510 4.980 4.470 0.000 0.000 0.299 148 S C 1.417 175.996 174.600 -0.035 0.000 1.113 148 S CA 0.237 58.394 58.200 -0.071 0.000 1.013 148 S CB 1.001 64.165 63.200 -0.061 0.000 1.076 148 S HN 2.409 nan 8.310 nan 0.000 0.534 149 C N 0.400 119.575 119.300 -0.207 0.000 2.410 149 C HA -0.013 4.447 4.460 0.000 0.000 0.281 149 C C 2.308 177.411 174.990 0.189 0.000 1.318 149 C CA 1.077 60.157 59.018 0.103 0.000 1.776 149 C CB -2.318 25.528 27.740 0.176 0.000 1.942 149 C HN 0.905 nan 8.230 nan 0.000 0.508 150 T N 0.944 115.565 114.554 0.112 0.000 2.942 150 T HA -0.063 4.287 4.350 0.000 0.000 0.265 150 T C 1.849 176.474 174.700 -0.125 0.000 1.062 150 T CA 1.971 64.057 62.100 -0.022 0.000 1.139 150 T CB -0.469 68.446 68.868 0.078 0.000 0.883 150 T HN 0.676 nan 8.240 nan 0.000 0.468 151 T N 2.293 116.818 114.554 -0.048 0.000 2.867 151 T HA -0.044 4.306 4.350 0.000 0.000 0.268 151 T C 1.861 176.528 174.700 -0.056 0.000 1.057 151 T CA 0.984 63.050 62.100 -0.056 0.000 1.136 151 T CB -0.341 68.521 68.868 -0.011 0.000 0.874 151 T HN 0.365 nan 8.240 nan 0.000 0.466 152 N N 0.018 118.717 118.700 -0.000 0.000 2.396 152 N HA -0.008 4.732 4.740 0.000 0.000 0.180 152 N C 1.880 177.356 175.510 -0.057 0.000 1.028 152 N CA 0.485 53.551 53.050 0.027 0.000 0.893 152 N CB -0.220 38.358 38.487 0.152 0.000 0.967 152 N HN 0.386 nan 8.380 nan 0.000 0.440 153 C N -0.638 118.523 119.300 -0.232 0.000 2.505 153 C HA 0.234 4.694 4.460 0.000 0.000 0.279 153 C C 2.280 177.159 174.990 -0.185 0.000 1.316 153 C CA -0.013 58.817 59.018 -0.313 0.000 1.720 153 C CB -0.973 26.194 27.740 -0.956 0.000 2.050 153 C HN 0.382 nan 8.230 nan 0.000 0.493 154 L N 2.124 123.170 121.223 -0.295 0.000 2.023 154 L HA 0.209 4.549 4.340 0.000 0.000 0.205 154 L C 2.773 179.345 176.870 -0.496 0.000 1.073 154 L CA 2.463 57.007 54.840 -0.493 0.000 0.745 154 L CB -1.288 40.569 42.059 -0.336 0.000 0.900 154 L HN 0.362 nan 8.230 nan 0.000 0.435 155 A N 0.178 122.851 122.820 -0.245 0.000 1.896 155 A HA -0.226 4.094 4.320 0.000 0.000 0.220 155 A C 0.126 177.648 177.584 -0.104 0.000 1.206 155 A CA 2.518 54.465 52.037 -0.149 0.000 0.647 155 A CB -2.240 16.723 19.000 -0.062 0.000 0.828 155 A HN 0.418 nan 8.150 nan 0.000 0.455 156 P HA -0.202 nan 4.420 nan 0.000 0.214 156 P C 1.424 178.809 177.300 0.142 0.000 1.169 156 P CA 1.829 64.968 63.100 0.065 0.000 0.908 156 P CB -0.258 31.505 31.700 0.104 0.000 0.791 157 F N -2.573 117.392 119.950 0.025 0.000 2.789 157 F HA 0.141 4.668 4.527 0.000 0.000 0.300 157 F C 1.404 177.322 175.800 0.197 0.000 1.132 157 F CA 0.259 58.329 58.000 0.116 0.000 1.404 157 F CB -1.295 37.605 39.000 -0.166 0.000 1.114 157 F HN -0.291 nan 8.300 nan 0.000 0.584 158 V N 1.029 120.825 119.914 -0.197 0.000 2.649 158 V HA -0.162 3.958 4.120 0.000 0.000 0.248 158 V C 2.632 178.748 176.094 0.037 0.000 1.054 158 V CA 1.769 63.992 62.300 -0.129 0.000 1.073 158 V CB -0.457 31.221 31.823 -0.240 0.000 0.699 158 V HN 0.418 nan 8.190 nan 0.000 0.463 159 K N 0.257 120.684 120.400 0.045 0.000 2.009 159 K HA -0.178 4.142 4.320 0.000 0.000 0.210 159 K C 2.068 178.733 176.600 0.109 0.000 1.049 159 K CA 2.012 58.338 56.287 0.066 0.000 0.929 159 K CB -0.242 32.297 32.500 0.065 0.000 0.714 159 K HN 0.302 nan 8.250 nan 0.000 0.440 160 V N 1.961 121.990 119.914 0.192 0.000 2.255 160 V HA -0.286 3.834 4.120 0.000 0.000 0.247 160 V C 2.461 178.656 176.094 0.169 0.000 1.051 160 V CA 1.850 64.265 62.300 0.192 0.000 1.018 160 V CB -0.502 31.530 31.823 0.348 0.000 0.641 160 V HN 0.342 nan 8.190 nan 0.000 0.445 161 L N 0.071 121.469 121.223 0.291 0.000 2.013 161 L HA -0.268 4.072 4.340 0.000 0.000 0.212 161 L C 2.423 179.445 176.870 0.254 0.000 1.073 161 L CA 2.284 57.318 54.840 0.323 0.000 0.753 161 L CB -0.668 41.584 42.059 0.322 0.000 0.890 161 L HN 0.449 nan 8.230 nan 0.000 0.432 162 D N -0.669 119.818 120.400 0.144 0.000 2.077 162 D HA -0.252 4.388 4.640 0.000 0.000 0.196 162 D C 2.195 178.520 176.300 0.042 0.000 0.986 162 D CA 1.408 55.460 54.000 0.087 0.000 0.829 162 D CB -0.027 40.803 40.800 0.050 0.000 0.983 162 D HN 0.228 nan 8.370 nan 0.000 0.453 163 Q N -0.373 119.436 119.800 0.015 0.000 2.045 163 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 163 Q C 1.625 177.552 176.000 -0.122 0.000 0.991 163 Q CA 1.525 57.306 55.803 -0.036 0.000 0.851 163 Q CB 0.075 28.796 28.738 -0.028 0.000 0.911 163 Q HN 0.075 nan 8.270 nan 0.000 0.418 164 K N -0.939 119.326 120.400 -0.226 0.000 2.365 164 K HA -0.012 4.308 4.320 0.000 0.000 0.197 164 K C 1.004 177.076 176.600 -0.879 0.000 1.042 164 K CA 0.691 56.628 56.287 -0.583 0.000 0.987 164 K CB 0.356 32.364 32.500 -0.820 0.000 0.779 164 K HN 0.285 nan 8.250 nan 0.000 0.484 165 F N -0.755 119.165 119.950 -0.050 0.000 2.876 165 F HA 0.255 4.782 4.527 0.000 0.000 0.344 165 F C 0.590 176.378 175.800 -0.020 0.000 1.029 165 F CA -0.042 57.933 58.000 -0.041 0.000 1.154 165 F CB 0.592 39.558 39.000 -0.056 0.000 1.040 165 F HN -0.018 nan 8.300 nan 0.000 0.576 166 G N 2.782 111.661 108.800 0.131 0.000 2.905 166 G HA2 -0.246 3.714 3.960 0.000 0.000 0.245 166 G HA3 -0.246 3.714 3.960 0.000 0.000 0.245 166 G C -0.395 174.558 174.900 0.088 0.000 1.004 166 G CA -0.657 44.492 45.100 0.082 0.000 1.089 166 G HN 0.263 nan 8.290 nan 0.000 0.456 167 I N 3.132 123.747 120.570 0.074 0.000 2.421 167 I HA 0.108 4.278 4.170 0.000 0.000 0.291 167 I C 1.953 178.091 176.117 0.035 0.000 1.089 167 I CA -0.448 60.886 61.300 0.056 0.000 1.354 167 I CB 0.406 38.434 38.000 0.047 0.000 1.413 167 I HN 0.466 nan 8.210 nan 0.000 0.513 168 I N 6.104 126.693 120.570 0.031 0.000 2.141 168 I HA -0.114 4.056 4.170 0.000 0.000 0.236 168 I C 1.086 177.212 176.117 0.014 0.000 1.071 168 I CA 1.289 62.602 61.300 0.021 0.000 1.345 168 I CB -0.090 37.922 38.000 0.020 0.000 1.066 168 I HN 0.603 nan 8.210 nan 0.000 0.406 169 K N 0.663 121.071 120.400 0.013 0.000 2.579 169 K HA 0.635 4.955 4.320 0.000 0.000 0.284 169 K C -1.048 175.556 176.600 0.007 0.000 0.990 169 K CA -0.576 55.715 56.287 0.007 0.000 0.880 169 K CB 2.296 34.798 32.500 0.004 0.000 1.488 169 K HN 0.164 nan 8.250 nan 0.000 0.425 170 G N -0.219 108.583 108.800 0.002 0.000 2.576 170 G HA2 0.466 4.426 3.960 0.000 0.000 0.290 170 G HA3 0.466 4.426 3.960 0.000 0.000 0.290 170 G C -1.738 173.160 174.900 -0.003 0.000 1.442 170 G CA -0.277 44.825 45.100 0.003 0.000 0.792 170 G HN 0.682 nan 8.290 nan 0.000 0.491 171 T N -0.532 114.022 114.554 -0.000 0.000 2.930 171 T HA 0.764 5.114 4.350 0.000 0.000 0.290 171 T C -0.621 174.078 174.700 -0.002 0.000 1.052 171 T CA -0.592 61.505 62.100 -0.004 0.000 1.017 171 T CB 1.548 70.415 68.868 -0.002 0.000 1.137 171 T HN 0.990 nan 8.240 nan 0.000 0.511 172 M N 2.373 121.969 119.600 -0.006 0.000 2.465 172 M HA 0.499 4.979 4.480 0.000 0.000 0.284 172 M C -1.981 174.319 176.300 -0.001 0.000 1.212 172 M CA -0.303 54.996 55.300 -0.002 0.000 0.910 172 M CB 1.986 34.576 32.600 -0.016 0.000 1.725 172 M HN 0.690 nan 8.290 nan 0.000 0.477 173 T N 2.112 116.668 114.554 0.003 0.000 2.928 173 T HA 0.391 4.741 4.350 0.000 0.000 0.296 173 T C -0.828 173.881 174.700 0.015 0.000 1.000 173 T CA -0.401 61.702 62.100 0.005 0.000 0.989 173 T CB 1.535 70.401 68.868 -0.003 0.000 1.005 173 T HN 0.675 nan 8.240 nan 0.000 0.442 174 T N 2.476 117.055 114.554 0.041 0.000 2.770 174 T HA 0.361 4.711 4.350 0.000 0.000 0.297 174 T C -0.009 174.739 174.700 0.079 0.000 0.997 174 T CA -0.393 61.757 62.100 0.082 0.000 0.949 174 T CB 0.144 69.120 68.868 0.181 0.000 0.941 174 T HN 0.505 nan 8.240 nan 0.000 0.457 175 T N 6.655 121.221 114.554 0.020 0.000 2.775 175 T HA 0.154 4.504 4.350 0.000 0.000 0.287 175 T C -0.181 174.535 174.700 0.027 0.000 0.909 175 T CA -0.175 61.930 62.100 0.008 0.000 1.081 175 T CB -0.473 68.364 68.868 -0.053 0.000 0.891 175 T HN 0.567 nan 8.240 nan 0.000 0.544 176 H N 1.878 120.933 119.070 -0.024 0.000 2.479 176 H HA 0.391 4.947 4.556 0.000 0.000 0.335 176 H C 0.078 175.372 175.328 -0.056 0.000 1.142 176 H CA -0.387 55.636 56.048 -0.042 0.000 1.234 176 H CB 1.681 31.440 29.762 -0.005 0.000 1.503 176 H HN 0.479 nan 8.280 nan 0.000 0.510 177 S N 3.060 118.690 115.700 -0.117 0.000 2.576 177 S HA 0.097 4.567 4.470 0.000 0.000 0.276 177 S C -0.425 174.243 174.600 0.113 0.000 1.339 177 S CA -0.582 57.550 58.200 -0.115 0.000 1.039 177 S CB -0.161 62.872 63.200 -0.279 0.000 0.902 177 S HN 0.452 nan 8.310 nan 0.000 0.516 178 Y N 2.124 122.491 120.300 0.112 0.000 2.511 178 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 178 Y C 0.706 176.659 175.900 0.087 0.000 1.257 178 Y CA -0.769 57.384 58.100 0.088 0.000 1.469 178 Y CB -0.619 37.868 38.460 0.044 0.000 1.353 178 Y HN 0.591 nan 8.280 nan 0.000 0.617 179 T N -2.241 112.519 114.554 0.343 0.000 2.888 179 T HA 0.542 4.892 4.350 0.000 0.000 0.288 179 T C 0.960 175.766 174.700 0.176 0.000 1.063 179 T CA -0.568 61.669 62.100 0.228 0.000 1.010 179 T CB 1.269 70.202 68.868 0.108 0.000 1.214 179 T HN 0.925 nan 8.240 nan 0.000 0.533 180 G N -0.599 108.275 108.800 0.123 0.000 2.776 180 G HA2 -0.015 3.945 3.960 0.000 0.000 0.209 180 G HA3 -0.015 3.945 3.960 0.000 0.000 0.209 180 G C 0.839 175.778 174.900 0.065 0.000 1.145 180 G CA 0.548 45.696 45.100 0.080 0.000 0.791 180 G HN 0.841 nan 8.290 nan 0.000 0.530 181 D N -0.202 120.244 120.400 0.077 0.000 2.249 181 D HA -0.005 4.635 4.640 0.000 0.000 0.205 181 D C 1.665 178.059 176.300 0.157 0.000 0.962 181 D CA 0.311 54.377 54.000 0.109 0.000 0.860 181 D CB 0.103 40.963 40.800 0.101 0.000 0.955 181 D HN 0.406 nan 8.370 nan 0.000 0.505 182 Q N 0.262 120.102 119.800 0.067 0.000 2.396 182 Q HA 0.317 4.657 4.340 0.000 0.000 0.221 182 Q C 0.043 176.049 176.000 0.011 0.000 1.025 182 Q CA -0.489 55.315 55.803 0.002 0.000 0.946 182 Q CB 0.755 29.469 28.738 -0.040 0.000 1.224 182 Q HN 0.023 nan 8.270 nan 0.000 0.539 183 R N 0.654 121.147 120.500 -0.011 0.000 2.573 183 R HA 0.185 4.525 4.340 0.000 0.000 0.272 183 R C 0.809 177.062 176.300 -0.078 0.000 1.009 183 R CA -0.566 55.525 56.100 -0.014 0.000 1.059 183 R CB 0.332 30.639 30.300 0.011 0.000 1.112 183 R HN 0.593 nan 8.270 nan 0.000 0.517 184 L N 0.808 121.987 121.223 -0.073 0.000 2.095 184 L HA 0.171 4.511 4.340 0.000 0.000 0.204 184 L C 0.216 177.042 176.870 -0.073 0.000 1.080 184 L CA 1.760 56.539 54.840 -0.101 0.000 0.759 184 L CB 0.135 42.150 42.059 -0.072 0.000 0.914 184 L HN 0.410 nan 8.230 nan 0.000 0.439 185 L N -0.472 120.725 121.223 -0.043 0.000 2.354 185 L HA 0.349 4.689 4.340 0.000 0.000 0.264 185 L C -0.758 176.100 176.870 -0.020 0.000 1.008 185 L CA -1.296 53.526 54.840 -0.030 0.000 0.819 185 L CB 1.465 43.512 42.059 -0.020 0.000 1.339 185 L HN -0.199 nan 8.230 nan 0.000 0.420 186 D N 2.367 122.757 120.400 -0.016 0.000 2.661 186 D HA 0.280 4.920 4.640 0.000 0.000 0.244 186 D C -0.191 176.109 176.300 -0.000 0.000 1.196 186 D CA 0.849 54.843 54.000 -0.009 0.000 0.881 186 D CB 0.503 41.299 40.800 -0.008 0.000 1.141 186 D HN 0.627 nan 8.370 nan 0.000 0.530 187 A N 1.942 124.768 122.820 0.010 0.000 2.606 187 A HA 0.618 4.938 4.320 0.000 0.000 0.293 187 A C 0.283 177.894 177.584 0.045 0.000 1.082 187 A CA -0.555 51.495 52.037 0.021 0.000 0.685 187 A CB 1.029 20.040 19.000 0.018 0.000 1.284 187 A HN 0.456 nan 8.150 nan 0.000 0.408 191 R N 1.140 121.712 120.500 0.119 0.000 2.096 191 R HA -0.039 4.301 4.340 0.000 0.000 0.235 191 R C 0.171 176.580 176.300 0.182 0.000 1.127 191 R CA 1.657 57.824 56.100 0.111 0.000 0.968 191 R CB 0.002 30.320 30.300 0.030 0.000 0.861 191 R HN 0.247 nan 8.270 nan 0.000 0.440 192 D N 0.518 121.131 120.400 0.355 0.000 2.313 192 D HA 0.078 4.718 4.640 0.000 0.000 0.239 192 D C 0.677 176.972 176.300 -0.008 0.000 1.142 192 D CA -0.360 53.691 54.000 0.085 0.000 0.847 192 D CB 1.126 41.904 40.800 -0.037 0.000 1.082 192 D HN 0.222 nan 8.370 nan 0.000 0.480 193 L N 3.681 124.902 121.223 -0.004 0.000 2.549 193 L HA -0.035 4.305 4.340 0.000 0.000 0.229 193 L C 2.315 179.153 176.870 -0.052 0.000 1.158 193 L CA 0.422 55.253 54.840 -0.015 0.000 0.842 193 L CB -0.041 42.017 42.059 -0.003 0.000 0.952 193 L HN 0.266 nan 8.230 nan 0.000 0.452 194 R N -0.071 120.377 120.500 -0.086 0.000 2.105 194 R HA 0.047 4.387 4.340 0.000 0.000 0.214 194 R C 2.093 178.307 176.300 -0.143 0.000 1.091 194 R CA 0.427 56.474 56.100 -0.089 0.000 1.007 194 R CB -0.162 30.095 30.300 -0.072 0.000 0.912 194 R HN 0.276 nan 8.270 nan 0.000 0.450 195 R N 0.867 121.204 120.500 -0.271 0.000 2.285 195 R HA 0.049 4.389 4.340 0.000 0.000 0.213 195 R C 1.962 178.057 176.300 -0.341 0.000 1.068 195 R CA 0.849 56.710 56.100 -0.399 0.000 1.004 195 R CB -0.094 29.730 30.300 -0.794 0.000 0.873 195 R HN 0.162 nan 8.270 nan 0.000 0.467 196 A N 0.947 123.635 122.820 -0.219 0.000 2.067 196 A HA -0.008 4.312 4.320 0.000 0.000 0.217 196 A C 0.601 178.162 177.584 -0.038 0.000 1.156 196 A CA 0.509 52.517 52.037 -0.047 0.000 0.683 196 A CB 0.079 19.089 19.000 0.016 0.000 0.808 196 A HN 0.005 nan 8.150 nan 0.000 0.455 197 R N 0.068 120.533 120.500 -0.058 0.000 2.539 197 R HA 0.407 4.747 4.340 0.000 0.000 0.275 197 R C 0.346 176.617 176.300 -0.047 0.000 1.077 197 R CA 0.128 56.203 56.100 -0.041 0.000 1.097 197 R CB -0.418 29.861 30.300 -0.036 0.000 1.018 197 R HN 0.239 nan 8.270 nan 0.000 0.483 198 A N 2.516 125.312 122.820 -0.039 0.000 2.519 198 A HA 0.069 4.389 4.320 0.000 0.000 0.275 198 A C 1.595 179.140 177.584 -0.066 0.000 1.082 198 A CA 0.804 52.810 52.037 -0.051 0.000 0.841 198 A CB -0.519 18.460 19.000 -0.035 0.000 0.984 198 A HN 0.846 nan 8.150 nan 0.000 0.531 199 A N 3.521 126.272 122.820 -0.115 0.000 1.884 199 A HA 0.001 4.321 4.320 0.000 0.000 0.219 199 A C 2.322 179.835 177.584 -0.118 0.000 1.197 199 A CA 2.321 54.264 52.037 -0.156 0.000 0.637 199 A CB -0.785 18.012 19.000 -0.338 0.000 0.827 199 A HN 1.853 nan 8.150 nan 0.000 0.450 200 A N -1.442 121.275 122.820 -0.172 0.000 2.235 200 A HA 0.373 4.693 4.320 0.000 0.000 0.208 200 A C 1.807 179.415 177.584 0.041 0.000 1.172 200 A CA 0.821 52.852 52.037 -0.010 0.000 0.786 200 A CB -0.352 18.631 19.000 -0.028 0.000 0.804 200 A HN 0.468 nan 8.150 nan 0.000 0.479 201 L N -1.515 119.714 121.223 0.009 0.000 2.556 201 L HA 0.196 4.536 4.340 0.000 0.000 0.226 201 L C 0.046 176.931 176.870 0.024 0.000 1.089 201 L CA 0.054 54.904 54.840 0.017 0.000 0.864 201 L CB -0.004 42.056 42.059 0.001 0.000 1.067 201 L HN 0.297 nan 8.230 nan 0.000 0.477 202 N N -0.822 117.894 118.700 0.027 0.000 2.469 202 N HA 0.489 5.229 4.740 0.000 0.000 0.286 202 N C -0.927 174.609 175.510 0.042 0.000 1.275 202 N CA -0.632 52.434 53.050 0.027 0.000 0.790 202 N CB 2.145 40.638 38.487 0.008 0.000 1.446 202 N HN -0.110 nan 8.380 nan 0.000 0.501 203 I N 1.526 122.114 120.570 0.031 0.000 2.306 203 I HA 0.259 4.429 4.170 0.000 0.000 0.288 203 I C -0.843 175.286 176.117 0.019 0.000 1.036 203 I CA -0.649 60.670 61.300 0.032 0.000 1.221 203 I CB 0.737 38.751 38.000 0.024 0.000 1.385 203 I HN 0.113 nan 8.210 nan 0.000 0.472 204 V N 8.964 128.891 119.914 0.021 0.000 2.311 204 V HA 0.285 4.405 4.120 0.000 0.000 0.275 204 V C -2.190 173.900 176.094 -0.007 0.000 1.022 204 V CA -1.814 60.485 62.300 -0.001 0.000 0.830 204 V CB 1.067 32.882 31.823 -0.012 0.000 1.012 204 V HN 0.539 nan 8.190 nan 0.000 0.452 205 P HA 0.365 nan 4.420 nan 0.000 0.271 205 P C -0.218 177.066 177.300 -0.027 0.000 1.218 205 P CA 0.228 63.321 63.100 -0.013 0.000 0.780 205 P CB 0.815 32.508 31.700 -0.012 0.000 0.901 206 T N 0.148 114.686 114.554 -0.027 0.000 2.886 206 T HA 0.437 4.787 4.350 0.000 0.000 0.330 206 T C -0.529 174.152 174.700 -0.031 0.000 1.488 206 T CA -0.530 61.547 62.100 -0.038 0.000 1.054 206 T CB 0.446 69.280 68.868 -0.056 0.000 1.348 206 T HN 0.377 nan 8.240 nan 0.000 0.489 207 S N 1.888 117.569 115.700 -0.030 0.000 2.596 207 S HA 0.647 5.117 4.470 0.000 0.000 0.260 207 S C 0.172 174.753 174.600 -0.031 0.000 1.336 207 S CA -0.213 57.971 58.200 -0.025 0.000 0.993 207 S CB 1.222 64.410 63.200 -0.021 0.000 0.923 207 S HN 0.982 nan 8.310 nan 0.000 0.567 208 T N -1.042 113.496 114.554 -0.027 0.000 2.923 208 T HA 0.594 4.944 4.350 0.000 0.000 0.311 208 T C 0.666 175.350 174.700 -0.026 0.000 1.183 208 T CA -0.141 61.942 62.100 -0.029 0.000 1.020 208 T CB 1.090 69.945 68.868 -0.022 0.000 1.165 208 T HN 0.870 nan 8.240 nan 0.000 0.482 209 G N 1.239 110.022 108.800 -0.028 0.000 2.887 209 G HA2 0.388 4.348 3.960 0.000 0.000 0.211 209 G HA3 0.388 4.348 3.960 0.000 0.000 0.211 209 G C 1.627 176.510 174.900 -0.029 0.000 1.152 209 G CA 0.783 45.867 45.100 -0.026 0.000 0.769 209 G HN 1.025 nan 8.290 nan 0.000 0.541 210 A N 1.842 124.644 122.820 -0.031 0.000 1.881 210 A HA -0.022 4.298 4.320 0.000 0.000 0.219 210 A C 2.808 180.362 177.584 -0.049 0.000 1.215 210 A CA 2.739 54.752 52.037 -0.040 0.000 0.648 210 A CB -1.057 17.918 19.000 -0.042 0.000 0.832 210 A HN 0.937 nan 8.150 nan 0.000 0.455 211 A N -1.181 121.612 122.820 -0.046 0.000 1.986 211 A HA -0.223 4.097 4.320 0.000 0.000 0.220 211 A C 2.150 179.710 177.584 -0.041 0.000 1.171 211 A CA 2.287 54.295 52.037 -0.048 0.000 0.640 211 A CB -0.381 18.598 19.000 -0.036 0.000 0.811 211 A HN 0.596 nan 8.150 nan 0.000 0.451 212 K N -1.259 119.120 120.400 -0.034 0.000 2.242 212 K HA 0.273 4.593 4.320 0.000 0.000 0.200 212 K C 2.119 178.700 176.600 -0.031 0.000 1.050 212 K CA 0.681 56.951 56.287 -0.029 0.000 0.981 212 K CB -0.123 32.363 32.500 -0.024 0.000 0.795 212 K HN 0.359 nan 8.250 nan 0.000 0.477 213 A N 0.726 123.526 122.820 -0.033 0.000 1.933 213 A HA -0.110 4.210 4.320 0.000 0.000 0.218 213 A C 2.077 179.639 177.584 -0.036 0.000 1.175 213 A CA 1.386 53.403 52.037 -0.032 0.000 0.628 213 A CB -0.648 18.334 19.000 -0.029 0.000 0.814 213 A HN 0.110 nan 8.150 nan 0.000 0.444 214 V N 0.085 119.972 119.914 -0.046 0.000 2.370 214 V HA -0.359 3.761 4.120 0.000 0.000 0.252 214 V C 2.960 179.031 176.094 -0.038 0.000 1.068 214 V CA 2.040 64.309 62.300 -0.052 0.000 1.061 214 V CB -1.347 30.431 31.823 -0.075 0.000 0.656 214 V HN 0.629 nan 8.190 nan 0.000 0.455 215 A N -0.626 122.174 122.820 -0.034 0.000 2.131 215 A HA -0.121 4.199 4.320 0.000 0.000 0.220 215 A C 2.173 179.742 177.584 -0.024 0.000 1.158 215 A CA 1.553 53.575 52.037 -0.026 0.000 0.665 215 A CB -0.475 18.512 19.000 -0.023 0.000 0.795 215 A HN 0.569 nan 8.150 nan 0.000 0.460 216 L N -0.572 120.633 121.223 -0.030 0.000 2.131 216 L HA -0.091 4.249 4.340 0.000 0.000 0.206 216 L C 2.331 179.183 176.870 -0.030 0.000 1.087 216 L CA 1.343 56.161 54.840 -0.037 0.000 0.767 216 L CB -0.257 41.770 42.059 -0.053 0.000 0.917 216 L HN 0.433 nan 8.230 nan 0.000 0.441 217 V N -4.241 115.662 119.914 -0.018 0.000 3.565 217 V HA 0.157 4.277 4.120 0.000 0.000 0.260 217 V C 0.969 177.071 176.094 0.012 0.000 1.231 217 V CA 0.125 62.429 62.300 0.006 0.000 1.100 217 V CB 0.204 32.037 31.823 0.017 0.000 0.807 217 V HN 0.208 nan 8.190 nan 0.000 0.454 218 L N 0.981 122.202 121.223 -0.002 0.000 2.594 218 L HA 0.425 4.765 4.340 0.000 0.000 0.245 218 L C -1.739 175.128 176.870 -0.004 0.000 1.460 218 L CA -1.428 53.411 54.840 -0.001 0.000 0.865 218 L CB 1.581 43.633 42.059 -0.010 0.000 1.131 218 L HN 0.052 nan 8.230 nan 0.000 0.506 219 P HA -0.283 nan 4.420 nan 0.000 0.222 219 P C 1.310 178.608 177.300 -0.003 0.000 1.157 219 P CA 1.568 64.666 63.100 -0.003 0.000 0.905 219 P CB 0.210 31.911 31.700 0.001 0.000 0.792 220 N N -1.150 117.550 118.700 -0.000 0.000 2.272 220 N HA -0.135 4.605 4.740 0.000 0.000 0.185 220 N C 1.297 176.806 175.510 -0.002 0.000 1.014 220 N CA 0.930 53.980 53.050 0.000 0.000 0.870 220 N CB -0.724 37.766 38.487 0.004 0.000 0.975 220 N HN -0.015 nan 8.380 nan 0.000 0.433 221 L N 0.598 121.817 121.223 -0.007 0.000 2.599 221 L HA 0.085 4.425 4.340 0.000 0.000 0.230 221 L C 0.590 177.451 176.870 -0.014 0.000 1.141 221 L CA 0.369 55.202 54.840 -0.012 0.000 0.877 221 L CB -1.314 40.731 42.059 -0.023 0.000 1.009 221 L HN 0.279 nan 8.230 nan 0.000 0.447 222 K N 0.563 120.956 120.400 -0.012 0.000 2.453 222 K HA 0.142 4.462 4.320 0.000 0.000 0.280 222 K C 1.195 177.789 176.600 -0.010 0.000 1.045 222 K CA 0.912 57.191 56.287 -0.012 0.000 1.059 222 K CB 0.155 32.649 32.500 -0.010 0.000 0.901 222 K HN 0.310 nan 8.250 nan 0.000 0.475 223 G N 3.743 112.535 108.800 -0.012 0.000 2.184 223 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 223 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 223 G C 0.637 175.531 174.900 -0.009 0.000 0.975 223 G CA 0.743 45.837 45.100 -0.010 0.000 0.642 223 G HN 0.736 nan 8.290 nan 0.000 0.536 224 K N -0.829 119.565 120.400 -0.010 0.000 2.244 224 K HA 0.394 4.714 4.320 0.000 0.000 0.200 224 K C 1.465 178.058 176.600 -0.011 0.000 1.052 224 K CA 0.197 56.479 56.287 -0.008 0.000 0.980 224 K CB 0.292 32.789 32.500 -0.005 0.000 0.838 224 K HN 0.380 nan 8.250 nan 0.000 0.481 225 L N 0.890 122.101 121.223 -0.018 0.000 2.472 225 L HA 0.257 4.597 4.340 0.000 0.000 0.256 225 L C -0.274 176.583 176.870 -0.021 0.000 1.111 225 L CA -0.865 53.961 54.840 -0.023 0.000 0.800 225 L CB 0.674 42.710 42.059 -0.038 0.000 1.286 225 L HN 0.175 nan 8.230 nan 0.000 0.479 226 N N -0.942 117.745 118.700 -0.022 0.000 4.059 226 N HA 0.554 5.294 4.740 0.000 0.000 0.212 226 N C -1.239 174.260 175.510 -0.017 0.000 1.159 226 N CA 0.013 53.052 53.050 -0.018 0.000 0.967 226 N CB 1.333 39.812 38.487 -0.013 0.000 1.589 226 N HN 0.833 nan 8.380 nan 0.000 0.549 227 G N 0.277 109.067 108.800 -0.016 0.000 2.488 227 G HA2 0.663 4.623 3.960 0.000 0.000 0.301 227 G HA3 0.663 4.623 3.960 0.000 0.000 0.301 227 G C -1.410 173.483 174.900 -0.011 0.000 1.339 227 G CA -0.234 44.858 45.100 -0.013 0.000 0.803 227 G HN 1.109 nan 8.290 nan 0.000 0.482 228 I N -3.342 117.223 120.570 -0.007 0.000 3.354 228 I HA 0.984 5.154 4.170 0.000 0.000 0.316 228 I C -0.333 175.784 176.117 0.001 0.000 1.182 228 I CA -1.560 59.736 61.300 -0.006 0.000 0.942 228 I CB 1.980 39.976 38.000 -0.007 0.000 1.299 228 I HN 1.123 nan 8.210 nan 0.000 0.473 229 A N 2.078 124.897 122.820 -0.000 0.000 2.454 229 A HA 0.899 5.219 4.320 0.000 0.000 0.302 229 A C -1.319 176.273 177.584 0.014 0.000 1.079 229 A CA -0.648 51.397 52.037 0.014 0.000 0.731 229 A CB 1.694 20.692 19.000 -0.003 0.000 1.299 229 A HN 0.701 nan 8.150 nan 0.000 0.413 230 L N 2.670 123.913 121.223 0.033 0.000 2.377 230 L HA 0.430 4.770 4.340 0.000 0.000 0.270 230 L C -0.313 176.591 176.870 0.056 0.000 0.991 230 L CA -0.878 53.980 54.840 0.030 0.000 0.851 230 L CB 1.426 43.497 42.059 0.021 0.000 1.218 230 L HN 0.616 nan 8.230 nan 0.000 0.420 231 R N 2.826 123.359 120.500 0.054 0.000 2.347 231 R HA 0.420 4.760 4.340 0.000 0.000 0.304 231 R C -0.304 176.055 176.300 0.098 0.000 1.072 231 R CA -0.257 55.899 56.100 0.093 0.000 0.980 231 R CB 1.324 31.672 30.300 0.080 0.000 0.986 231 R HN 0.472 nan 8.270 nan 0.000 0.448 232 V N 0.822 120.799 119.914 0.105 0.000 2.919 232 V HA 0.547 4.667 4.120 0.000 0.000 0.316 232 V C -2.303 173.874 176.094 0.138 0.000 1.077 232 V CA -2.809 59.548 62.300 0.095 0.000 0.977 232 V CB 2.262 34.114 31.823 0.049 0.000 1.039 232 V HN 0.440 nan 8.190 nan 0.000 0.441 233 P HA 0.139 nan 4.420 nan 0.000 0.251 233 P C -0.217 177.128 177.300 0.075 0.000 1.624 233 P CA 0.744 63.991 63.100 0.245 0.000 0.907 233 P CB -0.921 30.882 31.700 0.172 0.000 1.867 234 T N -3.529 110.893 114.554 -0.219 0.000 2.893 234 T HA 0.417 4.767 4.350 0.000 0.000 0.293 234 T C -2.325 171.863 174.700 -0.852 0.000 1.027 234 T CA -2.428 59.474 62.100 -0.330 0.000 0.988 234 T CB 2.543 71.311 68.868 -0.168 0.000 1.043 234 T HN -0.181 nan 8.240 nan 0.000 0.461 235 P HA 0.101 nan 4.420 nan 0.000 0.227 235 P C 0.036 177.155 177.300 -0.302 0.000 1.161 235 P CA 0.612 63.383 63.100 -0.548 0.000 0.788 235 P CB 0.130 31.748 31.700 -0.137 0.000 0.822 236 N N -1.782 116.777 118.700 -0.235 0.000 3.127 236 N HA 0.323 5.063 4.740 0.000 0.000 0.239 236 N C -1.919 173.499 175.510 -0.153 0.000 1.407 236 N CA -0.348 52.608 53.050 -0.157 0.000 0.891 236 N CB 1.091 39.535 38.487 -0.071 0.000 1.447 236 N HN -0.277 nan 8.380 nan 0.000 0.507 237 V N 0.000 119.804 119.914 -0.184 0.000 3.345 237 V HA -0.052 4.068 4.120 0.000 0.000 0.481 237 V C -0.722 175.197 176.094 -0.292 0.000 0.682 237 V CA 0.359 62.558 62.300 -0.169 0.000 2.024 237 V CB -1.450 30.378 31.823 0.008 0.000 2.475 237 V HN 0.822 nan 8.190 nan 0.000 0.501 238 S N 1.911 117.305 115.700 -0.510 0.000 2.697 238 S HA 0.930 5.400 4.470 0.000 0.000 0.289 238 S C -0.619 173.779 174.600 -0.336 0.000 1.149 238 S CA -0.196 57.664 58.200 -0.567 0.000 0.850 238 S CB 2.520 65.056 63.200 -1.106 0.000 1.151 238 S HN 1.883 nan 8.310 nan 0.000 0.491 239 V N 1.488 121.280 119.914 -0.203 0.000 2.808 239 V HA 0.824 4.944 4.120 0.000 0.000 0.308 239 V C -1.206 174.872 176.094 -0.026 0.000 1.099 239 V CA -0.618 61.537 62.300 -0.241 0.000 0.920 239 V CB 1.739 33.080 31.823 -0.803 0.000 1.014 239 V HN 0.887 nan 8.190 nan 0.000 0.425 240 V N 3.742 123.662 119.914 0.009 0.000 2.513 240 V HA 0.735 4.856 4.120 0.000 0.000 0.299 240 V C -0.884 175.195 176.094 -0.024 0.000 1.035 240 V CA -0.222 62.096 62.300 0.030 0.000 0.889 240 V CB 1.757 33.609 31.823 0.048 0.000 0.988 240 V HN 0.976 nan 8.190 nan 0.000 0.440 241 D N 4.959 125.350 120.400 -0.016 0.000 2.441 241 D HA 0.425 5.065 4.640 0.000 0.000 0.231 241 D C -1.034 175.286 176.300 0.033 0.000 1.073 241 D CA -0.207 53.779 54.000 -0.023 0.000 0.850 241 D CB 1.578 42.347 40.800 -0.051 0.000 1.062 241 D HN 0.697 nan 8.370 nan 0.000 0.524 242 L N 4.081 125.360 121.223 0.093 0.000 2.334 242 L HA 0.605 4.945 4.340 0.000 0.000 0.276 242 L C -1.408 175.512 176.870 0.084 0.000 1.014 242 L CA -0.571 54.336 54.840 0.113 0.000 0.815 242 L CB 1.942 44.139 42.059 0.229 0.000 1.268 242 L HN 0.154 nan 8.230 nan 0.000 0.428 243 V N 5.559 125.504 119.914 0.052 0.000 2.482 243 V HA 0.636 4.756 4.120 0.000 0.000 0.295 243 V C -0.667 175.445 176.094 0.029 0.000 1.026 243 V CA -0.498 61.822 62.300 0.033 0.000 0.856 243 V CB 1.779 33.611 31.823 0.014 0.000 1.001 243 V HN 0.687 nan 8.190 nan 0.000 0.424 244 V N 2.115 122.047 119.914 0.031 0.000 2.962 244 V HA 0.681 4.801 4.120 0.000 0.000 0.313 244 V C -0.578 175.523 176.094 0.011 0.000 1.099 244 V CA -0.837 61.478 62.300 0.024 0.000 0.971 244 V CB 1.972 33.819 31.823 0.040 0.000 1.028 244 V HN 0.891 nan 8.190 nan 0.000 0.430 245 Q N 2.608 122.415 119.800 0.012 0.000 2.421 245 Q HA 0.580 4.920 4.340 0.000 0.000 0.242 245 Q C -0.354 175.657 176.000 0.018 0.000 1.024 245 Q CA -0.607 55.202 55.803 0.009 0.000 0.891 245 Q CB 1.558 30.302 28.738 0.010 0.000 1.222 245 Q HN 1.166 nan 8.270 nan 0.000 0.483 246 V N 1.087 121.008 119.914 0.012 0.000 2.953 246 V HA 0.261 4.381 4.120 0.000 0.000 0.304 246 V C 0.842 176.970 176.094 0.056 0.000 1.073 246 V CA 0.120 62.447 62.300 0.044 0.000 1.064 246 V CB 1.553 33.395 31.823 0.031 0.000 1.047 246 V HN 0.814 nan 8.190 nan 0.000 0.478 247 S N 0.808 116.556 115.700 0.080 0.000 2.425 247 S HA 0.049 4.519 4.470 0.000 0.000 0.225 247 S C 1.077 175.724 174.600 0.079 0.000 1.024 247 S CA 0.606 58.845 58.200 0.065 0.000 0.951 247 S CB -0.293 62.940 63.200 0.055 0.000 0.796 247 S HN 0.851 nan 8.310 nan 0.000 0.498 248 K N 2.208 122.683 120.400 0.126 0.000 2.253 248 K HA 0.203 4.523 4.320 0.000 0.000 0.277 248 K C -0.850 175.842 176.600 0.153 0.000 1.053 248 K CA -0.478 55.894 56.287 0.142 0.000 0.892 248 K CB 0.541 33.143 32.500 0.170 0.000 1.102 248 K HN 0.105 nan 8.250 nan 0.000 0.469 249 K N 2.308 122.774 120.400 0.111 0.000 2.524 249 K HA -0.052 4.268 4.320 0.000 0.000 0.279 249 K C 0.296 176.987 176.600 0.151 0.000 0.993 249 K CA 0.675 57.023 56.287 0.102 0.000 1.030 249 K CB 0.799 33.351 32.500 0.087 0.000 0.891 249 K HN 0.684 nan 8.250 nan 0.000 0.488 250 T N 1.561 116.187 114.554 0.120 0.000 2.626 250 T HA 0.693 5.043 4.350 0.000 0.000 0.299 250 T C -1.945 172.903 174.700 0.247 0.000 1.181 250 T CA -0.847 61.342 62.100 0.147 0.000 1.053 250 T CB 0.697 69.466 68.868 -0.166 0.000 1.566 250 T HN 0.444 nan 8.240 nan 0.000 0.486 251 F N -1.018 118.883 119.950 -0.081 0.000 2.654 251 F HA 0.856 5.383 4.527 0.000 0.000 0.308 251 F C 0.977 176.727 175.800 -0.082 0.000 1.108 251 F CA -0.770 57.189 58.000 -0.067 0.000 0.957 251 F CB 0.347 39.331 39.000 -0.026 0.000 1.309 251 F HN 0.679 nan 8.300 nan 0.000 0.446 252 A N 0.718 123.563 122.820 0.042 0.000 1.909 252 A HA -0.260 4.060 4.320 0.000 0.000 0.221 252 A C 1.813 179.349 177.584 -0.080 0.000 1.223 252 A CA 2.737 54.758 52.037 -0.027 0.000 0.658 252 A CB -1.052 17.972 19.000 0.041 0.000 0.831 252 A HN 0.919 nan 8.150 nan 0.000 0.462 253 E N -0.679 119.533 120.200 0.020 0.000 2.058 253 E HA -0.180 4.170 4.350 0.000 0.000 0.194 253 E C 2.003 178.459 176.600 -0.240 0.000 0.997 253 E CA 1.396 57.793 56.400 -0.004 0.000 0.801 253 E CB -0.307 29.528 29.700 0.225 0.000 0.746 253 E HN 0.821 nan 8.360 nan 0.000 0.450 254 E N 0.363 120.094 120.200 -0.781 0.000 2.118 254 E HA -0.187 4.163 4.350 0.000 0.000 0.195 254 E C 1.911 178.305 176.600 -0.343 0.000 0.992 254 E CA 1.217 57.170 56.400 -0.745 0.000 0.804 254 E CB 0.125 28.982 29.700 -1.405 0.000 0.741 254 E HN 0.094 nan 8.360 nan 0.000 0.458 255 V N 1.438 121.113 119.914 -0.399 0.000 2.261 255 V HA -0.292 3.828 4.120 0.000 0.000 0.246 255 V C 1.973 177.899 176.094 -0.280 0.000 1.047 255 V CA 2.219 64.294 62.300 -0.375 0.000 1.015 255 V CB -0.746 30.821 31.823 -0.427 0.000 0.642 255 V HN 0.361 nan 8.190 nan 0.000 0.446 256 N N 0.008 118.655 118.700 -0.088 0.000 2.149 256 N HA -0.192 4.548 4.740 0.000 0.000 0.188 256 N C 1.916 177.454 175.510 0.046 0.000 1.019 256 N CA 1.150 54.249 53.050 0.082 0.000 0.857 256 N CB -0.226 38.300 38.487 0.066 0.000 0.997 256 N HN 0.515 nan 8.380 nan 0.000 0.426 257 A N 1.523 124.324 122.820 -0.033 0.000 1.845 257 A HA -0.090 4.230 4.320 0.000 0.000 0.215 257 A C 2.400 179.967 177.584 -0.028 0.000 1.195 257 A CA 1.799 53.825 52.037 -0.019 0.000 0.616 257 A CB -1.114 17.862 19.000 -0.041 0.000 0.832 257 A HN 0.334 nan 8.150 nan 0.000 0.443 258 A N -1.032 121.729 122.820 -0.097 0.000 1.940 258 A HA -0.159 4.161 4.320 0.000 0.000 0.221 258 A C 1.950 179.488 177.584 -0.077 0.000 1.190 258 A CA 2.070 54.025 52.037 -0.137 0.000 0.647 258 A CB -0.872 18.016 19.000 -0.187 0.000 0.821 258 A HN 0.485 nan 8.150 nan 0.000 0.457 259 F N -0.333 119.640 119.950 0.038 0.000 2.113 259 F HA -0.077 4.450 4.527 0.000 0.000 0.297 259 F C 2.553 178.349 175.800 -0.006 0.000 1.103 259 F CA 1.380 59.389 58.000 0.015 0.000 1.248 259 F CB -0.728 38.258 39.000 -0.024 0.000 0.999 259 F HN 0.134 nan 8.300 nan 0.000 0.475 260 R N 0.340 120.946 120.500 0.177 0.000 2.117 260 R HA -0.188 4.152 4.340 0.000 0.000 0.243 260 R C 1.683 178.022 176.300 0.065 0.000 1.143 260 R CA 1.804 57.956 56.100 0.086 0.000 0.968 260 R CB -0.833 29.501 30.300 0.057 0.000 0.863 260 R HN 0.291 nan 8.270 nan 0.000 0.444 261 D N 0.218 120.651 120.400 0.055 0.000 2.077 261 D HA -0.113 4.527 4.640 0.000 0.000 0.193 261 D C 2.014 178.347 176.300 0.055 0.000 0.989 261 D CA 1.547 55.569 54.000 0.037 0.000 0.831 261 D CB -0.372 40.434 40.800 0.010 0.000 0.979 261 D HN -0.027 nan 8.370 nan 0.000 0.449 262 S N 0.225 115.973 115.700 0.080 0.000 2.372 262 S HA -0.265 4.205 4.470 0.000 0.000 0.227 262 S C 2.093 176.749 174.600 0.093 0.000 1.044 262 S CA 1.381 59.641 58.200 0.100 0.000 1.050 262 S CB -0.571 62.728 63.200 0.165 0.000 0.901 262 S HN 0.397 nan 8.310 nan 0.000 0.447 263 A N 1.070 123.942 122.820 0.087 0.000 1.978 263 A HA -0.181 4.139 4.320 0.000 0.000 0.220 263 A C 2.017 179.639 177.584 0.063 0.000 1.170 263 A CA 1.605 53.672 52.037 0.051 0.000 0.636 263 A CB -0.419 18.576 19.000 -0.008 0.000 0.810 263 A HN 0.617 nan 8.150 nan 0.000 0.448 264 E N -0.543 119.692 120.200 0.057 0.000 2.140 264 E HA -0.052 4.298 4.350 0.000 0.000 0.191 264 E C 1.599 178.232 176.600 0.055 0.000 0.973 264 E CA 0.816 57.249 56.400 0.055 0.000 0.829 264 E CB 0.052 29.778 29.700 0.042 0.000 0.781 264 E HN 0.637 nan 8.360 nan 0.000 0.466 265 K N 1.060 121.491 120.400 0.052 0.000 3.215 265 K HA -0.005 4.315 4.320 0.000 0.000 0.171 265 K C 2.068 178.700 176.600 0.055 0.000 1.127 265 K CA 0.367 56.682 56.287 0.046 0.000 1.421 265 K CB -0.305 32.217 32.500 0.035 0.000 1.962 265 K HN -0.047 nan 8.250 nan 0.000 0.478 266 E N 2.071 122.303 120.200 0.053 0.000 2.058 266 E HA -0.217 4.133 4.350 0.000 0.000 0.194 266 E C 1.550 178.195 176.600 0.074 0.000 0.997 266 E CA 1.551 57.985 56.400 0.057 0.000 0.801 266 E CB -0.357 29.374 29.700 0.052 0.000 0.746 266 E HN 0.329 nan 8.360 nan 0.000 0.450 267 L N 1.390 122.667 121.223 0.090 0.000 2.688 267 L HA 0.166 4.506 4.340 0.000 0.000 0.234 267 L C 0.700 177.648 176.870 0.130 0.000 1.192 267 L CA -0.490 54.416 54.840 0.110 0.000 0.984 267 L CB -0.214 41.919 42.059 0.123 0.000 1.232 267 L HN -0.073 nan 8.230 nan 0.000 0.465 268 K N 1.431 121.900 120.400 0.115 0.000 2.437 268 K HA 0.138 4.458 4.320 0.000 0.000 0.277 268 K C 1.143 177.849 176.600 0.175 0.000 1.073 268 K CA 1.154 57.522 56.287 0.136 0.000 1.105 268 K CB -0.109 32.450 32.500 0.099 0.000 0.881 268 K HN 0.310 nan 8.250 nan 0.000 0.475 269 G N 3.583 112.562 108.800 0.299 0.000 2.234 269 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 269 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 269 G C 0.593 175.693 174.900 0.334 0.000 0.997 269 G CA 0.254 45.529 45.100 0.292 0.000 0.623 269 G HN 0.522 nan 8.290 nan 0.000 0.514 270 I N -0.064 120.701 120.570 0.326 0.000 3.172 270 I HA 0.503 4.673 4.170 0.000 0.000 0.278 270 I C 1.012 177.344 176.117 0.359 0.000 1.174 270 I CA 0.353 61.828 61.300 0.292 0.000 1.445 270 I CB 0.277 38.377 38.000 0.166 0.000 1.175 270 I HN 0.342 nan 8.210 nan 0.000 0.447 271 L N -0.154 121.218 121.223 0.249 0.000 2.322 271 L HA 0.627 4.967 4.340 0.000 0.000 0.269 271 L C -1.521 175.182 176.870 -0.277 0.000 1.012 271 L CA -0.283 54.589 54.840 0.052 0.000 0.815 271 L CB 1.778 43.868 42.059 0.052 0.000 1.295 271 L HN 0.060 nan 8.230 nan 0.000 0.438 272 D N 1.926 122.049 120.400 -0.461 0.000 2.688 272 D HA 0.265 4.905 4.640 0.000 0.000 0.210 272 D C -1.633 174.444 176.300 -0.371 0.000 1.333 272 D CA -0.276 53.297 54.000 -0.712 0.000 0.920 272 D CB 1.621 41.273 40.800 -1.912 0.000 1.554 272 D HN 0.312 nan 8.370 nan 0.000 0.579 273 V N 3.261 123.042 119.914 -0.221 0.000 2.488 273 V HA 0.278 4.398 4.120 0.000 0.000 0.277 273 V C 0.602 176.657 176.094 -0.065 0.000 1.046 273 V CA -0.649 61.583 62.300 -0.114 0.000 0.986 273 V CB 0.955 32.761 31.823 -0.029 0.000 0.989 273 V HN 0.799 nan 8.190 nan 0.000 0.475 274 C N 5.066 124.364 119.300 -0.004 0.000 2.329 274 C HA 0.506 4.966 4.460 0.000 0.000 0.329 274 C C 0.815 175.839 174.990 0.057 0.000 1.275 274 C CA -0.494 58.556 59.018 0.054 0.000 1.726 274 C CB 0.459 28.302 27.740 0.172 0.000 2.291 274 C HN 0.943 nan 8.230 nan 0.000 0.514 275 D N 2.579 123.002 120.400 0.038 0.000 2.431 275 D HA 0.124 4.764 4.640 0.000 0.000 0.213 275 D C -0.002 176.318 176.300 0.032 0.000 1.130 275 D CA 0.127 54.150 54.000 0.037 0.000 0.834 275 D CB 0.532 41.347 40.800 0.026 0.000 0.985 275 D HN 0.656 nan 8.370 nan 0.000 0.504 276 E N 1.970 122.186 120.200 0.027 0.000 2.249 276 E HA 0.204 4.554 4.350 0.000 0.000 0.280 276 E C -2.090 174.523 176.600 0.022 0.000 1.016 276 E CA -2.107 54.294 56.400 0.002 0.000 0.830 276 E CB 1.317 30.989 29.700 -0.046 0.000 1.081 276 E HN -0.015 nan 8.360 nan 0.000 0.395 277 P HA 0.127 nan 4.420 nan 0.000 0.241 277 P C -0.189 177.117 177.300 0.010 0.000 1.760 277 P CA 0.207 63.329 63.100 0.037 0.000 1.081 277 P CB -0.016 31.699 31.700 0.026 0.000 1.975 278 L N 1.678 122.903 121.223 0.003 0.000 2.569 278 L HA 0.636 4.976 4.340 0.000 0.000 0.247 278 L C 0.942 177.783 176.870 -0.048 0.000 1.135 278 L CA -1.150 53.625 54.840 -0.109 0.000 0.812 278 L CB 1.029 42.879 42.059 -0.348 0.000 1.431 278 L HN 0.037 nan 8.230 nan 0.000 0.499 279 V N -4.028 115.772 119.914 -0.191 0.000 3.159 279 V HA 0.349 4.470 4.120 0.000 0.000 0.308 279 V C 0.711 176.590 176.094 -0.358 0.000 1.190 279 V CA -0.131 62.085 62.300 -0.140 0.000 1.037 279 V CB 1.242 33.051 31.823 -0.023 0.000 1.060 279 V HN 0.888 nan 8.190 nan 0.000 0.437 280 S N 1.150 116.667 115.700 -0.305 0.000 2.426 280 S HA -0.317 4.153 4.470 0.000 0.000 0.259 280 S C 1.779 176.340 174.600 -0.064 0.000 1.096 280 S CA 2.258 60.368 58.200 -0.150 0.000 1.219 280 S CB -1.217 62.119 63.200 0.227 0.000 1.124 280 S HN 1.636 nan 8.310 nan 0.000 0.436 281 V N 3.232 123.095 119.914 -0.084 0.000 2.453 281 V HA -0.195 3.925 4.120 0.000 0.000 0.252 281 V C 1.669 177.645 176.094 -0.196 0.000 1.068 281 V CA 2.533 64.771 62.300 -0.104 0.000 1.070 281 V CB -1.043 30.724 31.823 -0.093 0.000 0.664 281 V HN 0.464 nan 8.190 nan 0.000 0.461 282 D N -0.440 119.747 120.400 -0.354 0.000 2.384 282 D HA -0.107 4.533 4.640 0.000 0.000 0.222 282 D C 1.275 177.138 176.300 -0.728 0.000 0.976 282 D CA 1.188 54.845 54.000 -0.572 0.000 0.915 282 D CB -0.151 40.171 40.800 -0.797 0.000 0.896 282 D HN 0.632 nan 8.370 nan 0.000 0.523 283 F N 0.240 120.032 119.950 -0.264 0.000 2.653 283 F HA 0.173 4.700 4.527 0.000 0.000 0.304 283 F C 0.945 176.684 175.800 -0.102 0.000 1.092 283 F CA -0.573 57.322 58.000 -0.174 0.000 1.279 283 F CB 0.274 39.157 39.000 -0.195 0.000 1.044 283 F HN -0.416 nan 8.300 nan 0.000 0.564 284 R N -0.092 120.396 120.500 -0.021 0.000 2.538 284 R HA -0.015 4.325 4.340 0.000 0.000 0.282 284 R C 0.829 177.050 176.300 -0.131 0.000 1.009 284 R CA 0.325 56.390 56.100 -0.058 0.000 1.063 284 R CB -0.363 29.872 30.300 -0.107 0.000 0.945 284 R HN 0.447 nan 8.270 nan 0.000 0.414 285 C N 1.111 120.305 119.300 -0.178 0.000 4.392 285 C HA -0.177 4.283 4.460 0.000 0.000 0.280 285 C C 1.071 175.941 174.990 -0.200 0.000 1.381 285 C CA 1.113 59.821 59.018 -0.517 0.000 1.871 285 C CB -2.407 24.901 27.740 -0.720 0.000 1.323 285 C HN 0.874 nan 8.230 nan 0.000 0.772 286 S N 0.533 116.285 115.700 0.087 0.000 2.516 286 S HA 0.203 4.673 4.470 0.000 0.000 0.282 286 S C 0.934 175.688 174.600 0.256 0.000 1.286 286 S CA 0.191 58.510 58.200 0.199 0.000 1.066 286 S CB 0.451 63.870 63.200 0.365 0.000 0.884 286 S HN 0.375 nan 8.310 nan 0.000 0.491 287 D N 3.552 123.988 120.400 0.061 0.000 2.349 287 D HA 0.116 4.756 4.640 0.000 0.000 0.224 287 D C -0.194 176.036 176.300 -0.116 0.000 1.029 287 D CA 0.444 54.446 54.000 0.002 0.000 0.879 287 D CB -0.090 40.620 40.800 -0.150 0.000 0.906 287 D HN 0.490 nan 8.370 nan 0.000 0.528 288 F N 0.418 120.481 119.950 0.190 0.000 2.384 288 F HA 0.147 4.675 4.527 0.000 0.000 0.338 288 F C 1.897 177.801 175.800 0.173 0.000 1.103 288 F CA -0.459 57.635 58.000 0.156 0.000 1.157 288 F CB 1.282 40.368 39.000 0.144 0.000 1.167 288 F HN -0.303 nan 8.300 nan 0.000 0.529 289 S N -0.020 115.880 115.700 0.332 0.000 2.461 289 S HA -0.028 4.442 4.470 0.000 0.000 0.228 289 S C 0.624 175.350 174.600 0.209 0.000 1.005 289 S CA 1.012 59.355 58.200 0.240 0.000 0.942 289 S CB -0.061 63.236 63.200 0.160 0.000 0.776 289 S HN 0.710 nan 8.310 nan 0.000 0.514 290 T N 0.798 115.483 114.554 0.218 0.000 3.295 290 T HA 0.373 4.723 4.350 0.000 0.000 0.331 290 T C -1.645 173.077 174.700 0.038 0.000 1.142 290 T CA -0.447 61.728 62.100 0.125 0.000 1.078 290 T CB 1.671 70.618 68.868 0.131 0.000 1.150 290 T HN -0.158 nan 8.240 nan 0.000 0.465 291 T N 5.875 120.431 114.554 0.003 0.000 2.934 291 T HA 0.440 4.790 4.350 0.000 0.000 0.328 291 T C -0.020 174.602 174.700 -0.131 0.000 1.068 291 T CA -0.418 61.642 62.100 -0.066 0.000 1.018 291 T CB 0.047 68.966 68.868 0.085 0.000 1.009 291 T HN 0.569 nan 8.240 nan 0.000 0.471 292 I N 3.112 123.505 120.570 -0.295 0.000 2.710 292 I HA 0.038 4.208 4.170 0.000 0.000 0.286 292 I C 1.186 177.231 176.117 -0.120 0.000 1.181 292 I CA -0.105 60.967 61.300 -0.380 0.000 1.430 292 I CB 0.388 38.029 38.000 -0.597 0.000 1.367 292 I HN 0.549 nan 8.210 nan 0.000 0.577 293 D N 4.704 125.063 120.400 -0.069 0.000 3.110 293 D HA 0.020 4.660 4.640 0.000 0.000 0.254 293 D C 1.467 177.785 176.300 0.031 0.000 1.283 293 D CA 0.378 54.432 54.000 0.089 0.000 0.944 293 D CB 0.371 41.284 40.800 0.188 0.000 1.066 293 D HN 0.704 nan 8.370 nan 0.000 0.496 294 S N 0.298 116.003 115.700 0.008 0.000 2.511 294 S HA -0.396 4.074 4.470 0.000 0.000 0.282 294 S C 1.919 176.539 174.600 0.032 0.000 1.179 294 S CA 2.288 60.502 58.200 0.024 0.000 1.125 294 S CB -0.864 62.358 63.200 0.038 0.000 1.035 294 S HN 0.404 nan 8.310 nan 0.000 0.452 295 S N 1.543 117.270 115.700 0.045 0.000 2.481 295 S HA 0.187 4.657 4.470 0.000 0.000 0.231 295 S C 1.743 176.363 174.600 0.034 0.000 0.996 295 S CA 0.882 59.107 58.200 0.043 0.000 0.942 295 S CB -0.655 62.576 63.200 0.052 0.000 0.768 295 S HN 0.624 nan 8.310 nan 0.000 0.520 296 L N 1.089 122.328 121.223 0.027 0.000 2.375 296 L HA 0.112 4.452 4.340 0.000 0.000 0.215 296 L C 0.644 177.508 176.870 -0.009 0.000 1.108 296 L CA 0.156 55.001 54.840 0.008 0.000 0.830 296 L CB -0.912 41.143 42.059 -0.006 0.000 0.959 296 L HN 0.213 nan 8.230 nan 0.000 0.457 297 T N 2.515 117.063 114.554 -0.010 0.000 2.866 297 T HA 0.091 4.441 4.350 0.000 0.000 0.293 297 T C 0.089 174.787 174.700 -0.003 0.000 1.005 297 T CA 0.832 62.926 62.100 -0.009 0.000 1.162 297 T CB 0.185 69.059 68.868 0.011 0.000 0.968 297 T HN 0.070 nan 8.240 nan 0.000 0.530 298 M N 2.623 122.217 119.600 -0.010 0.000 2.644 298 M HA 0.621 5.101 4.480 0.000 0.000 0.304 298 M C -1.002 175.290 176.300 -0.014 0.000 1.215 298 M CA -1.037 54.261 55.300 -0.004 0.000 0.871 298 M CB 2.667 35.266 32.600 -0.002 0.000 1.740 298 M HN 0.191 nan 8.290 nan 0.000 0.464 299 V N 2.454 122.367 119.914 -0.002 0.000 2.509 299 V HA 0.387 4.507 4.120 0.000 0.000 0.289 299 V C -1.167 174.931 176.094 0.007 0.000 1.026 299 V CA -0.492 61.803 62.300 -0.009 0.000 0.872 299 V CB 1.721 33.545 31.823 0.002 0.000 1.017 299 V HN 0.845 nan 8.190 nan 0.000 0.436 300 M N 4.306 123.906 119.600 -0.000 0.000 2.180 300 M HA 0.718 5.198 4.480 0.000 0.000 0.350 300 M C 0.877 177.180 176.300 0.006 0.000 1.125 300 M CA 0.755 56.058 55.300 0.004 0.000 1.031 300 M CB 0.701 33.302 32.600 0.002 0.000 1.623 300 M HN 1.002 nan 8.290 nan 0.000 0.451 301 G N 3.409 112.214 108.800 0.009 0.000 2.179 301 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 301 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 301 G C 0.376 175.284 174.900 0.015 0.000 1.010 301 G CA 0.386 45.492 45.100 0.010 0.000 0.736 301 G HN 0.941 nan 8.290 nan 0.000 0.513 302 D N -1.152 119.261 120.400 0.022 0.000 2.229 302 D HA -0.207 4.433 4.640 0.000 0.000 0.162 302 D C 1.002 177.316 176.300 0.023 0.000 1.436 302 D CA 2.331 56.352 54.000 0.036 0.000 1.324 302 D CB -1.286 39.537 40.800 0.038 0.000 1.258 302 D HN 0.842 nan 8.370 nan 0.000 0.477 303 D N -0.190 120.214 120.400 0.008 0.000 2.520 303 D HA 0.142 4.782 4.640 0.000 0.000 0.223 303 D C 0.597 176.887 176.300 -0.017 0.000 1.186 303 D CA -0.185 53.812 54.000 -0.004 0.000 0.821 303 D CB -0.290 40.519 40.800 0.014 0.000 1.072 303 D HN 0.260 nan 8.370 nan 0.000 0.518 304 M N 2.108 121.699 119.600 -0.016 0.000 2.047 304 M HA 0.384 4.864 4.480 0.000 0.000 0.342 304 M C -1.586 174.698 176.300 -0.027 0.000 1.058 304 M CA -0.573 54.718 55.300 -0.015 0.000 0.991 304 M CB 1.321 33.918 32.600 -0.005 0.000 1.474 304 M HN -0.288 nan 8.290 nan 0.000 0.419 305 V N 5.020 124.912 119.914 -0.037 0.000 2.472 305 V HA 0.523 4.643 4.120 0.000 0.000 0.290 305 V C -0.012 176.078 176.094 -0.007 0.000 1.037 305 V CA -0.794 61.479 62.300 -0.046 0.000 0.908 305 V CB 1.629 33.394 31.823 -0.097 0.000 0.985 305 V HN 0.644 nan 8.190 nan 0.000 0.454 306 K N 3.089 123.484 120.400 -0.008 0.000 2.323 306 K HA 0.710 5.030 4.320 0.000 0.000 0.259 306 K C -1.662 174.935 176.600 -0.006 0.000 0.947 306 K CA -0.411 55.876 56.287 0.001 0.000 0.819 306 K CB 1.909 34.403 32.500 -0.010 0.000 1.109 306 K HN 0.493 nan 8.250 nan 0.000 0.429 307 V N 5.573 125.485 119.914 -0.003 0.000 2.623 307 V HA 0.440 4.560 4.120 0.000 0.000 0.304 307 V C -0.561 175.430 176.094 -0.172 0.000 1.054 307 V CA -0.960 61.284 62.300 -0.093 0.000 0.882 307 V CB 2.027 33.792 31.823 -0.096 0.000 1.002 307 V HN 0.542 nan 8.190 nan 0.000 0.424 308 I N 3.974 124.395 120.570 -0.249 0.000 2.378 308 I HA 0.794 4.964 4.170 0.000 0.000 0.291 308 I C 0.267 176.127 176.117 -0.428 0.000 0.992 308 I CA -0.478 60.641 61.300 -0.301 0.000 1.154 308 I CB 1.459 39.293 38.000 -0.277 0.000 1.315 308 I HN 0.704 nan 8.210 nan 0.000 0.448 309 A N 6.378 128.939 122.820 -0.430 0.000 2.356 309 A HA 0.726 5.046 4.320 0.000 0.000 0.310 309 A C -1.493 175.936 177.584 -0.258 0.000 1.075 309 A CA -0.507 51.301 52.037 -0.382 0.000 0.746 309 A CB 0.805 19.548 19.000 -0.430 0.000 1.221 309 A HN 0.644 nan 8.150 nan 0.000 0.443 310 W N 0.859 121.999 121.300 -0.266 0.000 2.359 310 W HA 0.635 5.295 4.660 0.000 0.000 0.344 310 W C -0.276 176.257 176.519 0.023 0.000 1.170 310 W CA 0.506 57.672 57.345 -0.299 0.000 1.296 310 W CB 0.953 29.755 29.460 -1.097 0.000 1.197 310 W HN 0.721 nan 8.180 nan 0.000 0.618 311 Y N -0.986 119.373 120.300 0.098 0.000 2.521 311 Y HA 0.235 4.785 4.550 0.000 0.000 0.326 311 Y C -1.431 174.549 175.900 0.133 0.000 1.176 311 Y CA -2.333 55.844 58.100 0.127 0.000 1.079 311 Y CB 0.551 39.080 38.460 0.116 0.000 1.341 311 Y HN 0.388 nan 8.280 nan 0.000 0.456 312 D N 3.697 124.204 120.400 0.179 0.000 2.411 312 D HA 0.081 4.721 4.640 0.000 0.000 0.225 312 D C 0.533 176.887 176.300 0.090 0.000 1.156 312 D CA -0.018 54.035 54.000 0.088 0.000 0.874 312 D CB 0.657 41.590 40.800 0.222 0.000 1.034 312 D HN 0.844 nan 8.370 nan 0.000 0.502 313 N N 3.338 121.951 118.700 -0.145 0.000 2.364 313 N HA -0.179 4.561 4.740 0.000 0.000 0.183 313 N C 0.795 176.389 175.510 0.140 0.000 1.022 313 N CA 0.885 53.938 53.050 0.005 0.000 0.883 313 N CB 0.213 38.615 38.487 -0.142 0.000 0.965 313 N HN 0.546 nan 8.380 nan 0.000 0.438 314 E N 0.083 120.362 120.200 0.131 0.000 2.035 314 E HA -0.039 4.311 4.350 0.000 0.000 0.191 314 E C 1.706 178.438 176.600 0.221 0.000 0.966 314 E CA 0.086 56.585 56.400 0.166 0.000 0.823 314 E CB -0.283 29.498 29.700 0.135 0.000 0.791 314 E HN 0.308 nan 8.360 nan 0.000 0.459 315 W N 1.833 123.175 121.300 0.071 0.000 2.353 315 W HA -0.135 4.525 4.660 0.000 0.000 0.319 315 W C 2.109 178.685 176.519 0.095 0.000 1.207 315 W CA 2.120 59.501 57.345 0.060 0.000 1.291 315 W CB -0.611 28.863 29.460 0.023 0.000 1.159 315 W HN 0.155 nan 8.180 nan 0.000 0.478 316 G N -0.482 108.509 108.800 0.319 0.000 2.476 316 G HA2 -0.403 3.557 3.960 0.000 0.000 0.218 316 G HA3 -0.403 3.557 3.960 0.000 0.000 0.218 316 G C 1.321 176.305 174.900 0.141 0.000 1.164 316 G CA 1.351 46.596 45.100 0.243 0.000 0.768 316 G HN 0.408 nan 8.290 nan 0.000 0.560 317 Y N 1.951 122.305 120.300 0.089 0.000 2.089 317 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 317 Y C 3.209 179.100 175.900 -0.015 0.000 1.139 317 Y CA 1.860 59.999 58.100 0.064 0.000 1.123 317 Y CB -0.508 38.010 38.460 0.097 0.000 0.980 317 Y HN 0.230 nan 8.280 nan 0.000 0.493 318 S N 0.313 116.004 115.700 -0.016 0.000 2.380 318 S HA -0.294 4.176 4.470 0.000 0.000 0.229 318 S C 1.885 176.330 174.600 -0.258 0.000 1.043 318 S CA 1.584 59.704 58.200 -0.134 0.000 1.038 318 S CB -0.380 62.708 63.200 -0.186 0.000 0.872 318 S HN 0.537 nan 8.310 nan 0.000 0.456 319 Q N 0.607 120.171 119.800 -0.394 0.000 2.061 319 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 319 Q C 2.397 178.275 176.000 -0.204 0.000 0.984 319 Q CA 1.068 56.665 55.803 -0.343 0.000 0.846 319 Q CB -0.359 28.199 28.738 -0.300 0.000 0.902 319 Q HN 0.382 nan 8.270 nan 0.000 0.421 320 R N 0.116 120.498 120.500 -0.197 0.000 2.103 320 R HA -0.099 4.241 4.340 0.000 0.000 0.242 320 R C 2.349 178.517 176.300 -0.219 0.000 1.142 320 R CA 0.897 56.886 56.100 -0.185 0.000 0.960 320 R CB -1.141 29.034 30.300 -0.208 0.000 0.858 320 R HN 0.171 nan 8.270 nan 0.000 0.439 321 V N 0.641 120.375 119.914 -0.300 0.000 2.407 321 V HA -0.190 3.930 4.120 0.000 0.000 0.248 321 V C 2.560 178.658 176.094 0.006 0.000 1.055 321 V CA 1.460 63.634 62.300 -0.211 0.000 1.049 321 V CB -0.453 31.245 31.823 -0.209 0.000 0.662 321 V HN 0.028 nan 8.190 nan 0.000 0.455 322 V N 0.176 120.134 119.914 0.073 0.000 2.307 322 V HA -0.237 3.883 4.120 0.000 0.000 0.245 322 V C 2.289 178.377 176.094 -0.010 0.000 1.045 322 V CA 2.143 64.495 62.300 0.087 0.000 1.024 322 V CB -0.727 31.014 31.823 -0.137 0.000 0.651 322 V HN 0.575 nan 8.190 nan 0.000 0.449 323 D N 0.053 120.418 120.400 -0.058 0.000 2.149 323 D HA -0.178 4.462 4.640 0.000 0.000 0.198 323 D C 1.994 178.260 176.300 -0.057 0.000 0.990 323 D CA 1.296 55.263 54.000 -0.056 0.000 0.839 323 D CB -0.106 40.661 40.800 -0.055 0.000 0.948 323 D HN 0.364 nan 8.370 nan 0.000 0.460 324 L N 0.774 121.954 121.223 -0.073 0.000 2.156 324 L HA 0.057 4.397 4.340 0.000 0.000 0.208 324 L C 2.125 178.925 176.870 -0.115 0.000 1.095 324 L CA 1.163 55.941 54.840 -0.104 0.000 0.770 324 L CB -0.496 41.499 42.059 -0.107 0.000 0.914 324 L HN -0.085 nan 8.230 nan 0.000 0.439 325 A N -0.869 121.918 122.820 -0.055 0.000 1.929 325 A HA -0.154 4.166 4.320 0.000 0.000 0.216 325 A C 1.943 179.511 177.584 -0.026 0.000 1.176 325 A CA 1.624 53.645 52.037 -0.028 0.000 0.628 325 A CB -0.635 18.411 19.000 0.076 0.000 0.816 325 A HN 0.467 nan 8.150 nan 0.000 0.444 326 D N 0.130 120.515 120.400 -0.025 0.000 2.144 326 D HA -0.088 4.552 4.640 0.000 0.000 0.200 326 D C 1.831 178.124 176.300 -0.011 0.000 0.978 326 D CA 0.948 54.934 54.000 -0.023 0.000 0.833 326 D CB -0.309 40.473 40.800 -0.029 0.000 0.961 326 D HN 0.509 nan 8.370 nan 0.000 0.470 327 I N 0.390 120.938 120.570 -0.038 0.000 2.226 327 I HA -0.204 3.966 4.170 0.000 0.000 0.245 327 I C 2.252 178.367 176.117 -0.003 0.000 1.100 327 I CA 0.590 61.873 61.300 -0.028 0.000 1.374 327 I CB -0.063 37.887 38.000 -0.084 0.000 1.057 327 I HN -0.108 nan 8.210 nan 0.000 0.413 328 V N 0.921 120.770 119.914 -0.109 0.000 2.626 328 V HA -0.225 3.895 4.120 0.000 0.000 0.252 328 V C 2.548 178.822 176.094 0.301 0.000 1.067 328 V CA 1.752 64.020 62.300 -0.053 0.000 1.081 328 V CB -0.707 31.013 31.823 -0.171 0.000 0.686 328 V HN 0.465 nan 8.190 nan 0.000 0.468 329 A N 0.473 123.401 122.820 0.180 0.000 1.855 329 A HA -0.166 4.154 4.320 0.000 0.000 0.213 329 A C 1.969 179.679 177.584 0.210 0.000 1.195 329 A CA 1.681 53.819 52.037 0.169 0.000 0.610 329 A CB -0.705 18.286 19.000 -0.014 0.000 0.837 329 A HN 0.633 nan 8.150 nan 0.000 0.444 330 N N -0.119 118.663 118.700 0.137 0.000 2.519 330 N HA -0.118 4.622 4.740 0.000 0.000 0.186 330 N C 0.593 176.201 175.510 0.163 0.000 1.062 330 N CA 1.035 54.157 53.050 0.120 0.000 0.910 330 N CB -0.143 38.387 38.487 0.071 0.000 0.958 330 N HN 0.497 nan 8.380 nan 0.000 0.445 331 N N -0.532 118.314 118.700 0.243 0.000 2.236 331 N HA 0.008 4.748 4.740 0.000 0.000 0.196 331 N C -0.830 174.821 175.510 0.235 0.000 1.114 331 N CA -0.255 52.932 53.050 0.229 0.000 0.859 331 N CB 0.251 38.912 38.487 0.290 0.000 0.982 331 N HN 0.266 nan 8.380 nan 0.000 0.493 332 W N 2.982 124.335 121.300 0.089 0.000 2.712 332 W HA -0.017 4.643 4.660 0.000 0.000 0.345 332 W C -0.294 176.204 176.519 -0.034 0.000 1.424 332 W CA 0.486 57.861 57.345 0.050 0.000 1.375 332 W CB 0.100 29.580 29.460 0.034 0.000 1.483 332 W HN -0.104 nan 8.180 nan 0.000 0.561 333 K N 0.000 120.248 120.400 -0.253 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.094 56.287 -0.321 0.000 0.838 333 K CB 0.000 32.058 32.500 -0.737 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543