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 3it1_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKLIFVSMIT RHGDRAPFAN IENANYSWGT ELSELTPIGM NQEYNLGLQL DATA SEQUENCE RKRYIDKFGL LPEHYVDQSI YVLSSHTNRT VVSAQSLLMG LYPAGTGPLI DATA SEQUENCE XDGDPAIKDR FQPIPIMTLS ADSRLIQFPY EQYLAVLKKY VYNSPEWQNK DATA SEQUENCE TKEAAPNFAK WQQILGNRIS GLNDVITVGD VLIVAQAHGK PLPKGLSQED DATA SEQUENCE ADQIIALTDW GLAQQFKSQK VSYIMGGKLT NRMIEDLNNA VNGKSKYKMT DATA SEQUENCE YYSGHDLTLL EVMGTLGVPL DTAPGYASNL EMELYKDGDI YTVKLRYNGK DATA SEQUENCE YVKLPIMDKN NSCSLDALNK YMQSINEKF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.715 174.600 0.192 0.000 1.055 6 S CA 0.000 58.252 58.200 0.087 0.000 1.107 6 S CB 0.000 63.226 63.200 0.044 0.000 0.593 7 K N 1.230 121.760 120.400 0.216 0.000 2.270 7 K HA 0.906 5.192 4.320 -0.055 0.000 0.255 7 K C -0.558 176.181 176.600 0.232 0.000 0.936 7 K CA -0.789 55.641 56.287 0.239 0.000 0.809 7 K CB 1.468 34.053 32.500 0.142 0.000 1.131 7 K HN 1.628 nan 8.250 nan 0.000 0.427 8 L N 3.271 124.587 121.223 0.155 0.000 2.410 8 L HA 0.396 4.703 4.340 -0.055 0.000 0.273 8 L C 0.930 177.737 176.870 -0.104 0.000 1.144 8 L CA 0.045 54.716 54.840 -0.281 0.000 0.863 8 L CB 0.257 42.027 42.059 -0.481 0.000 1.140 8 L HN 0.824 nan 8.230 nan 0.000 0.463 9 I N 1.875 122.388 120.570 -0.094 0.000 4.288 9 I HA 0.469 4.606 4.170 -0.055 0.000 0.331 9 I C -0.282 175.910 176.117 0.125 0.000 1.322 9 I CA -0.287 61.043 61.300 0.049 0.000 1.149 9 I CB 0.433 38.507 38.000 0.123 0.000 1.112 9 I HN 0.452 nan 8.210 nan 0.000 0.403 10 F N 1.055 120.917 119.950 -0.146 0.000 2.688 10 F HA 0.715 5.211 4.527 -0.051 0.000 0.308 10 F C -1.955 173.720 175.800 -0.208 0.000 1.117 10 F CA -0.782 57.143 58.000 -0.124 0.000 0.976 10 F CB 1.881 40.850 39.000 -0.051 0.000 1.291 10 F HN -0.301 nan 8.300 nan 0.000 0.439 11 V N 3.460 122.691 119.914 -1.139 0.000 2.709 11 V HA 0.618 4.704 4.120 -0.055 0.000 0.308 11 V C -0.854 174.650 176.094 -0.983 0.000 1.062 11 V CA -0.771 61.009 62.300 -0.867 0.000 0.901 11 V CB 1.867 33.160 31.823 -0.885 0.000 1.003 11 V HN 0.793 nan 8.190 nan 0.000 0.425 12 S N 5.192 120.676 115.700 -0.360 0.000 2.454 12 S HA 0.826 5.263 4.470 -0.055 0.000 0.306 12 S C -0.746 173.858 174.600 0.007 0.000 1.100 12 S CA -0.534 57.623 58.200 -0.070 0.000 1.087 12 S CB 1.007 64.378 63.200 0.285 0.000 1.019 12 S HN 0.761 nan 8.310 nan 0.000 0.480 13 M N 5.602 125.240 119.600 0.064 0.000 2.457 13 M HA 0.620 5.066 4.480 -0.055 0.000 0.300 13 M C -1.977 174.492 176.300 0.282 0.000 1.141 13 M CA -0.646 54.705 55.300 0.085 0.000 0.901 13 M CB 1.395 33.939 32.600 -0.092 0.000 1.687 13 M HN 0.631 nan 8.290 nan 0.000 0.449 14 I N 2.718 123.429 120.570 0.235 0.000 2.530 14 I HA 0.524 4.661 4.170 -0.055 0.000 0.297 14 I C -0.219 176.023 176.117 0.209 0.000 1.011 14 I CA -0.656 60.811 61.300 0.279 0.000 1.107 14 I CB 2.478 40.593 38.000 0.192 0.000 1.285 14 I HN 0.730 nan 8.210 nan 0.000 0.436 15 T N 2.147 116.862 114.554 0.268 0.000 2.912 15 T HA 0.527 4.844 4.350 -0.055 0.000 0.288 15 T C -0.406 174.349 174.700 0.092 0.000 1.030 15 T CA -0.954 61.241 62.100 0.158 0.000 1.020 15 T CB 2.062 71.046 68.868 0.193 0.000 1.056 15 T HN 0.603 nan 8.240 nan 0.000 0.480 16 R N 1.153 121.667 120.500 0.024 0.000 2.490 16 R HA 0.338 4.645 4.340 -0.055 0.000 0.278 16 R C 0.431 176.696 176.300 -0.058 0.000 1.069 16 R CA -0.506 55.548 56.100 -0.076 0.000 1.080 16 R CB 0.363 30.598 30.300 -0.109 0.000 1.030 16 R HN 0.989 nan 8.270 nan 0.000 0.491 17 H N 0.970 120.050 119.070 0.018 0.000 2.654 17 H HA 0.338 4.860 4.556 -0.056 0.000 0.376 17 H C 0.531 175.902 175.328 0.071 0.000 1.503 17 H CA -0.153 55.900 56.048 0.008 0.000 1.464 17 H CB 0.096 29.818 29.762 -0.066 0.000 1.565 17 H HN 0.703 nan 8.280 nan 0.000 0.614 18 G N -1.197 107.741 108.800 0.229 0.000 2.525 18 G HA2 0.082 4.008 3.960 -0.055 0.000 0.287 18 G HA3 0.082 4.008 3.960 -0.055 0.000 0.287 18 G C -0.528 174.183 174.900 -0.315 0.000 1.350 18 G CA -0.416 44.702 45.100 0.029 0.000 1.039 18 G HN 0.906 nan 8.290 nan 0.000 0.513 19 D N 0.009 119.916 120.400 -0.821 0.000 2.583 19 D HA 0.060 4.666 4.640 -0.055 0.000 0.232 19 D C 0.446 176.387 176.300 -0.599 0.000 1.128 19 D CA 0.606 53.816 54.000 -1.316 0.000 0.859 19 D CB 0.474 40.881 40.800 -0.654 0.000 1.169 19 D HN 0.492 nan 8.370 nan 0.000 0.481 20 R N 1.423 121.623 120.500 -0.500 0.000 2.855 20 R HA 0.741 5.048 4.340 -0.055 0.000 0.266 20 R C -0.774 175.293 176.300 -0.388 0.000 1.034 20 R CA -1.134 54.763 56.100 -0.338 0.000 0.944 20 R CB 0.844 30.945 30.300 -0.332 0.000 1.219 20 R HN 0.245 nan 8.270 nan 0.000 0.474 21 A N 1.367 123.894 122.820 -0.488 0.000 2.386 21 A HA 0.490 4.777 4.320 -0.055 0.000 0.246 21 A C -2.128 174.982 177.584 -0.791 0.000 1.089 21 A CA -1.276 50.314 52.037 -0.745 0.000 0.790 21 A CB -0.379 18.272 19.000 -0.581 0.000 1.042 21 A HN 0.612 nan 8.150 nan 0.000 0.497 22 P HA 0.299 nan 4.420 nan 0.000 0.277 22 P C -0.013 176.935 177.300 -0.586 0.000 1.276 22 P CA -0.119 62.619 63.100 -0.603 0.000 0.788 22 P CB 0.214 31.679 31.700 -0.392 0.000 1.114 23 F N -0.913 118.989 119.950 -0.079 0.000 2.656 23 F HA 0.390 4.884 4.527 -0.055 0.000 0.291 23 F C 1.315 177.113 175.800 -0.003 0.000 1.122 23 F CA 0.609 58.582 58.000 -0.046 0.000 1.427 23 F CB -0.092 38.879 39.000 -0.049 0.000 1.125 23 F HN 0.237 nan 8.300 nan 0.000 0.583 24 A N -0.699 122.229 122.820 0.180 0.000 2.564 24 A HA 0.616 4.903 4.320 -0.055 0.000 0.288 24 A C -0.901 176.795 177.584 0.186 0.000 1.164 24 A CA -0.832 51.304 52.037 0.164 0.000 0.712 24 A CB 0.973 20.066 19.000 0.156 0.000 1.303 24 A HN -0.029 nan 8.150 nan 0.000 0.418 25 N N -0.075 118.736 118.700 0.185 0.000 2.430 25 N HA 0.471 5.178 4.740 -0.055 0.000 0.298 25 N C -0.994 174.626 175.510 0.184 0.000 1.130 25 N CA -0.291 52.894 53.050 0.224 0.000 0.894 25 N CB 1.565 40.156 38.487 0.175 0.000 1.209 25 N HN 0.563 nan 8.380 nan 0.000 0.503 26 I N 2.079 122.775 120.570 0.211 0.000 2.396 26 I HA -0.017 4.120 4.170 -0.055 0.000 0.289 26 I C 1.724 177.881 176.117 0.067 0.000 1.056 26 I CA -0.202 61.181 61.300 0.139 0.000 1.365 26 I CB 0.810 38.910 38.000 0.167 0.000 1.407 26 I HN 0.333 nan 8.210 nan 0.000 0.509 27 E N 3.982 124.214 120.200 0.054 0.000 2.118 27 E HA -0.192 4.124 4.350 -0.055 0.000 0.195 27 E C 0.887 177.485 176.600 -0.004 0.000 0.992 27 E CA 1.479 57.897 56.400 0.030 0.000 0.804 27 E CB -0.042 29.680 29.700 0.035 0.000 0.741 27 E HN 0.554 nan 8.360 nan 0.000 0.458 28 N N -0.169 118.523 118.700 -0.013 0.000 2.268 28 N HA 0.146 4.853 4.740 -0.055 0.000 0.204 28 N C -0.387 175.060 175.510 -0.104 0.000 1.124 28 N CA 0.155 53.181 53.050 -0.039 0.000 0.838 28 N CB 0.759 39.239 38.487 -0.012 0.000 0.994 28 N HN 0.008 nan 8.380 nan 0.000 0.489 29 A N 0.058 122.779 122.820 -0.165 0.000 2.354 29 A HA 0.637 4.924 4.320 -0.055 0.000 0.321 29 A C -0.337 177.036 177.584 -0.353 0.000 1.125 29 A CA -0.714 51.099 52.037 -0.373 0.000 0.799 29 A CB 0.780 19.371 19.000 -0.682 0.000 1.293 29 A HN 0.196 nan 8.150 nan 0.000 0.452 30 N N 0.280 118.718 118.700 -0.435 0.000 2.735 30 N HA 0.305 5.012 4.740 -0.055 0.000 0.312 30 N C -1.679 173.635 175.510 -0.327 0.000 1.843 30 N CA -0.086 52.789 53.050 -0.291 0.000 0.945 30 N CB 0.362 38.737 38.487 -0.187 0.000 1.299 30 N HN 0.563 nan 8.380 nan 0.000 0.489 31 Y N 0.510 120.622 120.300 -0.314 0.000 2.425 31 Y HA 0.211 4.729 4.550 -0.052 0.000 0.331 31 Y C 0.796 176.236 175.900 -0.767 0.000 1.157 31 Y CA -0.504 57.208 58.100 -0.646 0.000 1.372 31 Y CB 0.821 38.675 38.460 -1.010 0.000 1.253 31 Y HN 0.068 nan 8.280 nan 0.000 0.536 32 S N 3.296 118.666 115.700 -0.550 0.000 2.596 32 S HA 0.139 4.576 4.470 -0.055 0.000 0.318 32 S C -0.083 174.230 174.600 -0.479 0.000 1.097 32 S CA -0.952 56.973 58.200 -0.458 0.000 1.080 32 S CB 0.258 63.335 63.200 -0.205 0.000 0.991 32 S HN 0.801 nan 8.310 nan 0.000 0.471 33 W N 2.171 123.436 121.300 -0.058 0.000 2.576 33 W HA 0.239 4.866 4.660 -0.056 0.000 0.270 33 W C 1.873 178.313 176.519 -0.131 0.000 1.255 33 W CA 0.095 57.346 57.345 -0.157 0.000 1.314 33 W CB -0.013 29.322 29.460 -0.208 0.000 1.101 33 W HN 0.964 nan 8.180 nan 0.000 0.595 34 G N -0.010 108.846 108.800 0.092 0.000 2.179 34 G HA2 -0.265 3.661 3.960 -0.055 0.000 0.260 34 G HA3 -0.265 3.661 3.960 -0.055 0.000 0.260 34 G C 0.106 175.035 174.900 0.048 0.000 0.977 34 G CA 0.649 45.780 45.100 0.052 0.000 0.641 34 G HN 0.166 nan 8.290 nan 0.000 0.533 35 T N 0.935 115.534 114.554 0.075 0.000 2.912 35 T HA 0.519 4.836 4.350 -0.055 0.000 0.299 35 T C -0.512 174.204 174.700 0.026 0.000 1.052 35 T CA -0.811 61.299 62.100 0.016 0.000 0.996 35 T CB 2.233 71.075 68.868 -0.044 0.000 1.070 35 T HN 0.196 nan 8.240 nan 0.000 0.465 36 E N 1.894 122.088 120.200 -0.010 0.000 2.413 36 E HA 0.133 4.450 4.350 -0.055 0.000 0.263 36 E C 0.320 176.884 176.600 -0.059 0.000 1.015 36 E CA -0.106 56.289 56.400 -0.008 0.000 0.916 36 E CB 0.507 30.196 29.700 -0.018 0.000 0.947 36 E HN 0.484 nan 8.360 nan 0.000 0.440 37 L N 2.118 123.320 121.223 -0.035 0.000 2.573 37 L HA -0.215 4.092 4.340 -0.055 0.000 0.290 37 L C 1.492 178.244 176.870 -0.197 0.000 1.247 37 L CA 1.170 55.932 54.840 -0.129 0.000 0.876 37 L CB -0.205 41.837 42.059 -0.030 0.000 1.123 37 L HN 0.937 nan 8.230 nan 0.000 0.505 38 S N -0.382 115.056 115.700 -0.436 0.000 2.524 38 S HA -0.186 4.250 4.470 -0.055 0.000 0.254 38 S C 0.284 174.684 174.600 -0.333 0.000 1.258 38 S CA 1.044 58.934 58.200 -0.516 0.000 1.448 38 S CB -1.185 61.977 63.200 -0.063 0.000 1.806 38 S HN 0.739 nan 8.310 nan 0.000 0.630 39 E N 1.173 121.218 120.200 -0.258 0.000 2.319 39 E HA 0.566 4.883 4.350 -0.055 0.000 0.268 39 E C 0.187 176.646 176.600 -0.234 0.000 1.050 39 E CA -0.684 55.598 56.400 -0.197 0.000 0.878 39 E CB 1.026 30.648 29.700 -0.129 0.000 1.066 39 E HN 0.468 nan 8.360 nan 0.000 0.406 40 L N 1.965 123.066 121.223 -0.204 0.000 2.456 40 L HA 0.044 4.351 4.340 -0.055 0.000 0.272 40 L C 0.575 177.359 176.870 -0.143 0.000 1.189 40 L CA 0.408 55.131 54.840 -0.195 0.000 0.846 40 L CB 0.553 42.520 42.059 -0.154 0.000 1.111 40 L HN 0.582 nan 8.230 nan 0.000 0.475 41 T N 1.469 115.944 114.554 -0.132 0.000 2.881 41 T HA 0.448 4.765 4.350 -0.055 0.000 0.278 41 T C -1.913 172.758 174.700 -0.048 0.000 0.982 41 T CA -1.584 60.479 62.100 -0.062 0.000 0.989 41 T CB 0.975 69.858 68.868 0.025 0.000 1.058 41 T HN 0.461 nan 8.240 nan 0.000 0.529 42 P HA -0.008 nan 4.420 nan 0.000 0.215 42 P C 1.657 178.938 177.300 -0.031 0.000 1.153 42 P CA 0.906 63.990 63.100 -0.028 0.000 0.853 42 P CB -0.139 31.552 31.700 -0.015 0.000 0.788 43 I N -0.838 119.716 120.570 -0.028 0.000 2.194 43 I HA -0.236 3.901 4.170 -0.055 0.000 0.246 43 I C 2.445 178.516 176.117 -0.077 0.000 1.093 43 I CA 1.950 63.214 61.300 -0.060 0.000 1.355 43 I CB -1.168 36.762 38.000 -0.116 0.000 1.046 43 I HN 0.038 nan 8.210 nan 0.000 0.413 44 G N 0.376 109.110 108.800 -0.111 0.000 2.422 44 G HA2 -0.225 3.702 3.960 -0.055 0.000 0.218 44 G HA3 -0.225 3.702 3.960 -0.055 0.000 0.218 44 G C 1.714 176.585 174.900 -0.049 0.000 1.146 44 G CA 0.478 45.501 45.100 -0.129 0.000 0.769 44 G HN 0.241 nan 8.290 nan 0.000 0.547 45 M N 0.442 120.020 119.600 -0.036 0.000 2.117 45 M HA -0.071 4.376 4.480 -0.055 0.000 0.262 45 M C 2.423 178.751 176.300 0.047 0.000 1.065 45 M CA 1.238 56.536 55.300 -0.003 0.000 1.114 45 M CB -0.413 32.170 32.600 -0.028 0.000 1.361 45 M HN 0.289 nan 8.290 nan 0.000 0.408 46 N N 0.301 119.020 118.700 0.032 0.000 2.166 46 N HA -0.188 4.519 4.740 -0.055 0.000 0.186 46 N C 1.639 177.217 175.510 0.113 0.000 1.019 46 N CA 1.386 54.493 53.050 0.094 0.000 0.856 46 N CB 0.040 38.553 38.487 0.043 0.000 0.993 46 N HN 0.513 nan 8.380 nan 0.000 0.426 47 Q N 0.154 119.980 119.800 0.044 0.000 2.084 47 Q HA -0.101 4.206 4.340 -0.055 0.000 0.202 47 Q C 1.772 177.789 176.000 0.029 0.000 0.978 47 Q CA 1.133 56.952 55.803 0.026 0.000 0.844 47 Q CB 0.062 28.807 28.738 0.010 0.000 0.898 47 Q HN 0.370 nan 8.270 nan 0.000 0.426 48 E N -0.065 120.164 120.200 0.049 0.000 2.107 48 E HA -0.180 4.137 4.350 -0.055 0.000 0.191 48 E C 1.781 178.414 176.600 0.054 0.000 0.982 48 E CA 0.800 57.228 56.400 0.046 0.000 0.809 48 E CB -0.296 29.445 29.700 0.067 0.000 0.756 48 E HN 0.421 nan 8.360 nan 0.000 0.459 49 Y N 2.723 123.012 120.300 -0.018 0.000 2.128 49 Y HA -0.194 4.329 4.550 -0.044 0.000 0.284 49 Y C 1.849 177.728 175.900 -0.034 0.000 1.154 49 Y CA 1.681 59.770 58.100 -0.018 0.000 1.149 49 Y CB -0.336 38.118 38.460 -0.011 0.000 0.976 49 Y HN -0.021 nan 8.280 nan 0.000 0.505 50 N N 0.415 118.998 118.700 -0.195 0.000 2.188 50 N HA -0.157 4.550 4.740 -0.055 0.000 0.184 50 N C 1.875 177.244 175.510 -0.235 0.000 1.018 50 N CA 1.350 54.228 53.050 -0.287 0.000 0.858 50 N CB -0.431 37.992 38.487 -0.106 0.000 0.989 50 N HN 0.424 nan 8.380 nan 0.000 0.426 51 L N 1.349 122.480 121.223 -0.153 0.000 2.046 51 L HA -0.010 4.297 4.340 -0.055 0.000 0.208 51 L C 2.134 178.895 176.870 -0.182 0.000 1.077 51 L CA 1.785 56.538 54.840 -0.145 0.000 0.747 51 L CB -1.162 40.834 42.059 -0.105 0.000 0.896 51 L HN 0.075 nan 8.230 nan 0.000 0.432 52 G N -0.289 108.394 108.800 -0.196 0.000 2.440 52 G HA2 -0.252 3.674 3.960 -0.055 0.000 0.218 52 G HA3 -0.252 3.674 3.960 -0.055 0.000 0.218 52 G C 1.625 176.371 174.900 -0.257 0.000 1.154 52 G CA 1.127 46.103 45.100 -0.206 0.000 0.767 52 G HN 0.448 nan 8.290 nan 0.000 0.552 53 L N -0.241 120.769 121.223 -0.355 0.000 2.046 53 L HA -0.166 4.140 4.340 -0.055 0.000 0.208 53 L C 3.185 179.915 176.870 -0.234 0.000 1.077 53 L CA 1.460 56.104 54.840 -0.327 0.000 0.747 53 L CB -0.501 41.312 42.059 -0.411 0.000 0.896 53 L HN 0.307 nan 8.230 nan 0.000 0.432 54 Q N -0.210 119.460 119.800 -0.215 0.000 2.124 54 Q HA -0.178 4.129 4.340 -0.055 0.000 0.202 54 Q C 2.324 178.214 176.000 -0.183 0.000 0.977 54 Q CA 1.261 56.955 55.803 -0.181 0.000 0.850 54 Q CB -0.126 28.514 28.738 -0.164 0.000 0.901 54 Q HN 0.493 nan 8.270 nan 0.000 0.429 55 L N 0.098 121.222 121.223 -0.166 0.000 2.141 55 L HA -0.146 4.160 4.340 -0.055 0.000 0.209 55 L C 2.571 179.376 176.870 -0.110 0.000 1.094 55 L CA 0.955 55.728 54.840 -0.111 0.000 0.763 55 L CB -0.305 41.726 42.059 -0.047 0.000 0.908 55 L HN 0.170 nan 8.230 nan 0.000 0.437 56 R N 0.828 121.226 120.500 -0.169 0.000 2.075 56 R HA -0.164 4.143 4.340 -0.055 0.000 0.232 56 R C 2.214 178.424 176.300 -0.148 0.000 1.126 56 R CA 1.391 57.376 56.100 -0.191 0.000 0.963 56 R CB 0.008 30.161 30.300 -0.246 0.000 0.858 56 R HN 0.230 nan 8.270 nan 0.000 0.435 57 K N -0.278 120.027 120.400 -0.158 0.000 2.148 57 K HA -0.160 4.127 4.320 -0.055 0.000 0.204 57 K C 2.257 178.764 176.600 -0.155 0.000 1.050 57 K CA 1.410 57.611 56.287 -0.144 0.000 0.942 57 K CB -0.066 32.347 32.500 -0.144 0.000 0.724 57 K HN 0.169 nan 8.250 nan 0.000 0.446 58 R N -0.198 120.175 120.500 -0.211 0.000 2.052 58 R HA -0.055 4.252 4.340 -0.055 0.000 0.224 58 R C 1.588 177.803 176.300 -0.142 0.000 1.149 58 R CA 1.134 57.062 56.100 -0.287 0.000 0.962 58 R CB -0.058 29.897 30.300 -0.574 0.000 0.856 58 R HN 0.108 nan 8.270 nan 0.000 0.433 59 Y N -0.125 120.232 120.300 0.095 0.000 2.517 59 Y HA 0.154 4.675 4.550 -0.048 0.000 0.281 59 Y C 1.708 177.644 175.900 0.060 0.000 1.125 59 Y CA 0.348 58.507 58.100 0.099 0.000 1.283 59 Y CB 0.215 38.659 38.460 -0.026 0.000 1.042 59 Y HN 0.091 nan 8.280 nan 0.000 0.547 60 I N -0.985 119.646 120.570 0.102 0.000 2.962 60 I HA -0.102 4.035 4.170 -0.055 0.000 0.246 60 I C 1.601 177.734 176.117 0.026 0.000 1.091 60 I CA 0.566 61.894 61.300 0.046 0.000 1.469 60 I CB -0.027 37.940 38.000 -0.056 0.000 1.324 60 I HN -0.082 nan 8.210 nan 0.000 0.461 61 D N 1.207 121.590 120.400 -0.028 0.000 2.097 61 D HA -0.184 4.423 4.640 -0.055 0.000 0.197 61 D C 1.964 178.229 176.300 -0.058 0.000 0.984 61 D CA 1.379 55.351 54.000 -0.047 0.000 0.826 61 D CB -0.050 40.704 40.800 -0.076 0.000 0.973 61 D HN 0.211 nan 8.370 nan 0.000 0.460 62 K N -0.683 119.660 120.400 -0.095 0.000 2.044 62 K HA -0.014 4.273 4.320 -0.055 0.000 0.204 62 K C 1.785 178.254 176.600 -0.218 0.000 1.045 62 K CA 0.585 56.743 56.287 -0.215 0.000 0.951 62 K CB -0.024 32.257 32.500 -0.366 0.000 0.738 62 K HN -0.025 nan 8.250 nan 0.000 0.443 63 F N 0.283 120.245 119.950 0.020 0.000 2.619 63 F HA 0.258 4.749 4.527 -0.060 0.000 0.293 63 F C 1.343 177.187 175.800 0.075 0.000 1.119 63 F CA 0.765 58.812 58.000 0.078 0.000 1.445 63 F CB 0.421 39.505 39.000 0.141 0.000 1.119 63 F HN 0.350 nan 8.300 nan 0.000 0.573 64 G N 1.200 110.131 108.800 0.219 0.000 2.258 64 G HA2 -0.347 3.580 3.960 -0.055 0.000 0.274 64 G HA3 -0.347 3.580 3.960 -0.055 0.000 0.274 64 G C 1.162 176.157 174.900 0.158 0.000 1.021 64 G CA 0.638 45.828 45.100 0.150 0.000 0.798 64 G HN 0.432 nan 8.290 nan 0.000 0.507 65 L N -0.881 120.458 121.223 0.195 0.000 2.017 65 L HA 0.346 4.653 4.340 -0.055 0.000 0.208 65 L C 1.398 178.330 176.870 0.103 0.000 1.073 65 L CA 1.707 56.621 54.840 0.122 0.000 0.745 65 L CB -0.078 42.023 42.059 0.070 0.000 0.894 65 L HN 0.385 nan 8.230 nan 0.000 0.432 66 L N 0.655 121.954 121.223 0.127 0.000 2.331 66 L HA 0.454 4.761 4.340 -0.055 0.000 0.275 66 L C -2.118 174.846 176.870 0.156 0.000 1.022 66 L CA -2.164 52.765 54.840 0.149 0.000 0.812 66 L CB 1.276 43.448 42.059 0.189 0.000 1.257 66 L HN -0.016 nan 8.230 nan 0.000 0.435 67 P HA 0.170 nan 4.420 nan 0.000 0.276 67 P C -0.253 177.189 177.300 0.237 0.000 1.261 67 P CA -0.427 62.775 63.100 0.170 0.000 0.800 67 P CB 0.893 32.678 31.700 0.142 0.000 1.066 68 E N -1.229 119.053 120.200 0.137 0.000 2.208 68 E HA -0.088 4.229 4.350 -0.055 0.000 0.193 68 E C 0.285 176.871 176.600 -0.024 0.000 0.988 68 E CA 0.907 57.301 56.400 -0.010 0.000 0.828 68 E CB -0.117 29.482 29.700 -0.170 0.000 0.763 68 E HN 0.506 nan 8.360 nan 0.000 0.478 69 H N -0.704 118.516 119.070 0.250 0.000 2.466 69 H HA 0.085 4.610 4.556 -0.052 0.000 0.338 69 H C -0.978 174.331 175.328 -0.032 0.000 1.091 69 H CA -0.929 55.212 56.048 0.154 0.000 1.207 69 H CB 0.789 30.587 29.762 0.061 0.000 1.466 69 H HN 0.041 nan 8.280 nan 0.000 0.493 70 Y N 2.738 122.789 120.300 -0.415 0.000 2.620 70 Y HA 0.049 4.566 4.550 -0.056 0.000 0.330 70 Y C -0.447 175.282 175.900 -0.284 0.000 1.186 70 Y CA 0.011 57.647 58.100 -0.773 0.000 1.467 70 Y CB 0.389 38.265 38.460 -0.973 0.000 1.262 70 Y HN 0.290 nan 8.280 nan 0.000 0.550 71 V N 7.073 126.384 119.914 -1.004 0.000 2.394 71 V HA 0.125 4.211 4.120 -0.055 0.000 0.282 71 V C -0.303 175.218 176.094 -0.955 0.000 1.031 71 V CA -1.112 60.777 62.300 -0.685 0.000 0.881 71 V CB 1.198 32.805 31.823 -0.360 0.000 0.982 71 V HN 0.709 nan 8.190 nan 0.000 0.451 72 D N 4.230 124.351 120.400 -0.464 0.000 2.488 72 D HA 0.084 4.691 4.640 -0.055 0.000 0.238 72 D C 0.880 177.107 176.300 -0.121 0.000 1.138 72 D CA 0.610 54.493 54.000 -0.196 0.000 0.873 72 D CB 0.548 41.331 40.800 -0.028 0.000 1.183 72 D HN 0.689 nan 8.370 nan 0.000 0.458 73 Q N -0.068 119.771 119.800 0.066 0.000 2.460 73 Q HA -0.243 4.064 4.340 -0.055 0.000 0.248 73 Q C 0.973 177.082 176.000 0.183 0.000 0.847 73 Q CA 0.989 56.896 55.803 0.173 0.000 1.214 73 Q CB -1.919 26.834 28.738 0.026 0.000 1.523 73 Q HN 0.580 nan 8.270 nan 0.000 0.602 74 S N -0.804 114.946 115.700 0.082 0.000 2.478 74 S HA 0.228 4.665 4.470 -0.055 0.000 0.222 74 S C 0.751 175.566 174.600 0.358 0.000 1.008 74 S CA 0.177 58.453 58.200 0.126 0.000 0.928 74 S CB 0.426 63.559 63.200 -0.112 0.000 0.781 74 S HN 0.386 nan 8.310 nan 0.000 0.518 75 I N 1.045 121.870 120.570 0.425 0.000 2.533 75 I HA 0.396 4.533 4.170 -0.055 0.000 0.290 75 I C -1.534 174.634 176.117 0.084 0.000 1.056 75 I CA -1.008 60.451 61.300 0.266 0.000 1.057 75 I CB 2.014 40.179 38.000 0.275 0.000 1.240 75 I HN 0.112 nan 8.210 nan 0.000 0.423 76 Y N 6.909 126.940 120.300 -0.448 0.000 2.335 76 Y HA 0.624 5.141 4.550 -0.055 0.000 0.339 76 Y C -0.883 174.793 175.900 -0.374 0.000 0.987 76 Y CA -0.592 57.151 58.100 -0.595 0.000 1.140 76 Y CB 1.217 38.993 38.460 -1.140 0.000 1.173 76 Y HN 0.239 nan 8.280 nan 0.000 0.486 77 V N 8.018 127.453 119.914 -0.797 0.000 2.448 77 V HA 0.451 4.538 4.120 -0.055 0.000 0.295 77 V C -1.103 174.472 176.094 -0.865 0.000 1.025 77 V CA -0.839 61.044 62.300 -0.695 0.000 0.859 77 V CB 1.427 33.003 31.823 -0.411 0.000 0.988 77 V HN 0.637 nan 8.190 nan 0.000 0.431 78 L N 4.146 124.938 121.223 -0.718 0.000 2.409 78 L HA 0.820 5.127 4.340 -0.055 0.000 0.272 78 L C -0.310 176.402 176.870 -0.265 0.000 0.980 78 L CA 0.341 54.935 54.840 -0.409 0.000 0.826 78 L CB 2.150 44.139 42.059 -0.117 0.000 1.268 78 L HN 0.693 nan 8.230 nan 0.000 0.407 79 S N 1.975 117.569 115.700 -0.176 0.000 2.566 79 S HA 0.788 5.225 4.470 -0.055 0.000 0.298 79 S C -0.316 174.287 174.600 0.005 0.000 1.083 79 S CA -0.154 57.975 58.200 -0.119 0.000 0.978 79 S CB 1.214 64.318 63.200 -0.159 0.000 1.073 79 S HN 0.934 nan 8.310 nan 0.000 0.491 80 S N 1.844 117.588 115.700 0.072 0.000 2.596 80 S HA 0.140 4.577 4.470 -0.055 0.000 0.260 80 S C 0.100 174.781 174.600 0.134 0.000 1.336 80 S CA -0.027 58.270 58.200 0.161 0.000 0.993 80 S CB -0.081 63.321 63.200 0.336 0.000 0.923 80 S HN 0.871 nan 8.310 nan 0.000 0.567 81 H N 1.159 120.272 119.070 0.071 0.000 2.966 81 H HA 0.363 4.886 4.556 -0.055 0.000 0.217 81 H C 0.266 175.626 175.328 0.053 0.000 1.906 81 H CA 0.534 56.606 56.048 0.041 0.000 1.351 81 H CB -0.831 28.947 29.762 0.026 0.000 1.722 81 H HN 0.818 nan 8.280 nan 0.000 0.562 82 T N -1.210 113.364 114.554 0.032 0.000 2.909 82 T HA 0.175 4.492 4.350 -0.055 0.000 0.299 82 T C 0.929 175.600 174.700 -0.049 0.000 1.073 82 T CA -1.102 61.021 62.100 0.038 0.000 0.999 82 T CB 1.410 70.365 68.868 0.144 0.000 1.098 82 T HN 0.225 nan 8.240 nan 0.000 0.477 83 N N 1.453 120.121 118.700 -0.053 0.000 2.104 83 N HA -0.125 4.582 4.740 -0.055 0.000 0.190 83 N C 2.141 177.593 175.510 -0.097 0.000 1.024 83 N CA 1.755 54.757 53.050 -0.080 0.000 0.853 83 N CB -0.430 38.016 38.487 -0.069 0.000 1.008 83 N HN 0.806 nan 8.380 nan 0.000 0.424 84 R N 0.412 120.838 120.500 -0.123 0.000 2.096 84 R HA -0.041 4.266 4.340 -0.055 0.000 0.235 84 R C 1.844 178.050 176.300 -0.156 0.000 1.127 84 R CA 1.825 57.803 56.100 -0.204 0.000 0.968 84 R CB -1.137 28.916 30.300 -0.411 0.000 0.861 84 R HN 0.294 nan 8.270 nan 0.000 0.440 85 T N -1.188 113.291 114.554 -0.125 0.000 2.942 85 T HA 0.063 4.380 4.350 -0.055 0.000 0.265 85 T C 2.096 176.747 174.700 -0.082 0.000 1.062 85 T CA 0.753 62.797 62.100 -0.095 0.000 1.139 85 T CB -0.269 68.519 68.868 -0.135 0.000 0.883 85 T HN 0.049 nan 8.240 nan 0.000 0.468 86 V N 1.441 121.301 119.914 -0.091 0.000 2.307 86 V HA -0.096 3.991 4.120 -0.055 0.000 0.245 86 V C 2.913 178.969 176.094 -0.063 0.000 1.045 86 V CA 1.266 63.510 62.300 -0.094 0.000 1.024 86 V CB -0.587 31.171 31.823 -0.108 0.000 0.651 86 V HN 0.369 nan 8.190 nan 0.000 0.449 87 V N -0.285 119.593 119.914 -0.060 0.000 2.515 87 V HA -0.217 3.869 4.120 -0.055 0.000 0.250 87 V C 2.552 178.640 176.094 -0.010 0.000 1.058 87 V CA 2.132 64.407 62.300 -0.041 0.000 1.064 87 V CB -0.544 31.243 31.823 -0.059 0.000 0.675 87 V HN 0.533 nan 8.190 nan 0.000 0.461 88 S N 0.271 115.969 115.700 -0.004 0.000 2.356 88 S HA -0.177 4.260 4.470 -0.055 0.000 0.223 88 S C 2.246 176.902 174.600 0.093 0.000 1.032 88 S CA 1.488 59.717 58.200 0.048 0.000 1.005 88 S CB -0.456 62.792 63.200 0.080 0.000 0.867 88 S HN 0.661 nan 8.310 nan 0.000 0.449 89 A N 1.335 124.200 122.820 0.074 0.000 1.902 89 A HA -0.175 4.112 4.320 -0.055 0.000 0.217 89 A C 2.098 179.756 177.584 0.124 0.000 1.181 89 A CA 1.432 53.555 52.037 0.143 0.000 0.623 89 A CB -0.664 18.291 19.000 -0.075 0.000 0.818 89 A HN 0.550 nan 8.150 nan 0.000 0.443 90 Q N -0.217 119.619 119.800 0.059 0.000 2.061 90 Q HA -0.147 4.160 4.340 -0.055 0.000 0.204 90 Q C 2.481 178.550 176.000 0.116 0.000 0.984 90 Q CA 1.879 57.729 55.803 0.078 0.000 0.846 90 Q CB -0.265 28.501 28.738 0.048 0.000 0.902 90 Q HN 0.660 nan 8.270 nan 0.000 0.421 91 S N 1.224 116.983 115.700 0.098 0.000 2.368 91 S HA -0.132 4.305 4.470 -0.055 0.000 0.225 91 S C 1.900 176.600 174.600 0.166 0.000 1.030 91 S CA 0.878 59.154 58.200 0.127 0.000 0.999 91 S CB -0.313 62.943 63.200 0.093 0.000 0.844 91 S HN 0.327 nan 8.310 nan 0.000 0.459 92 L N 1.412 122.706 121.223 0.119 0.000 2.012 92 L HA -0.094 4.213 4.340 -0.055 0.000 0.210 92 L C 1.969 178.867 176.870 0.046 0.000 1.073 92 L CA 1.428 56.302 54.840 0.057 0.000 0.748 92 L CB -0.278 41.795 42.059 0.024 0.000 0.891 92 L HN 0.281 nan 8.230 nan 0.000 0.431 93 L N -0.876 120.399 121.223 0.087 0.000 2.201 93 L HA -0.203 4.104 4.340 -0.055 0.000 0.212 93 L C 2.496 179.420 176.870 0.091 0.000 1.105 93 L CA 1.050 55.930 54.840 0.067 0.000 0.775 93 L CB -0.364 41.723 42.059 0.047 0.000 0.913 93 L HN 0.367 nan 8.230 nan 0.000 0.440 94 M N -0.877 118.826 119.600 0.172 0.000 2.460 94 M HA -0.062 4.385 4.480 -0.055 0.000 0.263 94 M C 2.070 178.550 176.300 0.299 0.000 1.071 94 M CA 1.386 56.841 55.300 0.258 0.000 1.096 94 M CB -0.444 32.343 32.600 0.312 0.000 1.408 94 M HN 0.327 nan 8.290 nan 0.000 0.463 95 G N -0.030 108.865 108.800 0.158 0.000 2.510 95 G HA2 -0.064 3.862 3.960 -0.055 0.000 0.212 95 G HA3 -0.064 3.862 3.960 -0.055 0.000 0.212 95 G C 1.300 176.104 174.900 -0.160 0.000 1.151 95 G CA -0.032 44.988 45.100 -0.133 0.000 0.817 95 G HN 0.283 nan 8.290 nan 0.000 0.534 96 L N -0.682 120.454 121.223 -0.145 0.000 2.056 96 L HA 0.249 4.556 4.340 -0.055 0.000 0.207 96 L C 0.064 176.629 176.870 -0.507 0.000 1.078 96 L CA 0.995 55.662 54.840 -0.289 0.000 0.749 96 L CB -0.144 41.786 42.059 -0.214 0.000 0.901 96 L HN 0.199 nan 8.230 nan 0.000 0.433 97 Y N 0.371 120.639 120.300 -0.052 0.000 2.705 97 Y HA 0.428 4.949 4.550 -0.048 0.000 0.355 97 Y C -2.269 173.597 175.900 -0.057 0.000 1.039 97 Y CA -3.111 54.952 58.100 -0.061 0.000 1.233 97 Y CB 0.288 38.697 38.460 -0.085 0.000 1.103 97 Y HN 0.087 nan 8.280 nan 0.000 0.624 98 P HA 0.239 nan 4.420 nan 0.000 0.276 98 P C -0.210 177.156 177.300 0.110 0.000 1.261 98 P CA -0.532 62.639 63.100 0.118 0.000 0.800 98 P CB 0.824 32.587 31.700 0.106 0.000 1.066 99 A N 0.587 123.496 122.820 0.148 0.000 2.603 99 A HA 0.328 4.615 4.320 -0.055 0.000 0.235 99 A C 1.485 179.130 177.584 0.102 0.000 1.035 99 A CA 1.214 53.334 52.037 0.139 0.000 0.755 99 A CB -1.764 17.316 19.000 0.134 0.000 0.954 99 A HN 0.920 nan 8.150 nan 0.000 0.511 100 G N 0.891 109.751 108.800 0.099 0.000 2.232 100 G HA2 -0.227 3.700 3.960 -0.055 0.000 0.226 100 G HA3 -0.227 3.700 3.960 -0.055 0.000 0.226 100 G C 0.985 175.955 174.900 0.116 0.000 0.996 100 G CA 0.988 46.143 45.100 0.092 0.000 0.626 100 G HN 2.115 nan 8.290 nan 0.000 0.509 101 T N -0.748 113.875 114.554 0.115 0.000 3.001 101 T HA 0.536 4.852 4.350 -0.055 0.000 0.251 101 T C 1.528 176.355 174.700 0.211 0.000 1.040 101 T CA 1.271 63.473 62.100 0.170 0.000 0.985 101 T CB 0.604 69.529 68.868 0.095 0.000 1.011 101 T HN 1.393 nan 8.240 nan 0.000 0.509 102 G N 2.743 111.605 108.800 0.102 0.000 2.667 102 G HA2 0.496 4.423 3.960 -0.055 0.000 0.250 102 G HA3 0.496 4.423 3.960 -0.055 0.000 0.250 102 G C -2.705 172.236 174.900 0.069 0.000 1.212 102 G CA -1.202 43.925 45.100 0.045 0.000 0.874 102 G HN 0.222 nan 8.290 nan 0.000 0.561 103 P HA 0.241 nan 4.420 nan 0.000 0.272 103 P C -0.265 177.051 177.300 0.026 0.000 1.223 103 P CA -0.169 62.946 63.100 0.025 0.000 0.784 103 P CB 0.738 32.449 31.700 0.019 0.000 0.923 104 L N 2.000 123.229 121.223 0.009 0.000 2.334 104 L HA 0.609 4.915 4.340 -0.055 0.000 0.270 104 L C 0.760 177.634 176.870 0.007 0.000 1.018 104 L CA -0.984 53.862 54.840 0.010 0.000 0.811 104 L CB 0.868 42.927 42.059 -0.000 0.000 1.271 104 L HN 0.338 nan 8.230 nan 0.000 0.443 108 G N 0.617 109.418 108.800 0.003 0.000 2.143 108 G HA2 -0.171 3.756 3.960 -0.055 0.000 0.248 108 G HA3 -0.171 3.756 3.960 -0.055 0.000 0.248 108 G C -0.128 174.779 174.900 0.012 0.000 0.991 108 G CA 0.265 45.368 45.100 0.005 0.000 0.689 108 G HN 0.691 nan 8.290 nan 0.000 0.522 109 D N 1.309 121.716 120.400 0.013 0.000 2.264 109 D HA 0.443 5.050 4.640 -0.055 0.000 0.250 109 D C -2.160 174.154 176.300 0.023 0.000 1.113 109 D CA -1.195 52.816 54.000 0.018 0.000 0.871 109 D CB 1.360 42.169 40.800 0.015 0.000 1.167 109 D HN 0.100 nan 8.370 nan 0.000 0.447 110 P HA 0.074 nan 4.420 nan 0.000 0.271 110 P C 0.163 177.489 177.300 0.043 0.000 1.216 110 P CA -0.203 62.922 63.100 0.042 0.000 0.771 110 P CB 0.832 32.562 31.700 0.052 0.000 0.864 111 A N 4.151 126.999 122.820 0.047 0.000 1.933 111 A HA -0.036 4.251 4.320 -0.055 0.000 0.218 111 A C 0.924 178.547 177.584 0.064 0.000 1.175 111 A CA 1.383 53.449 52.037 0.049 0.000 0.628 111 A CB -0.675 18.354 19.000 0.049 0.000 0.814 111 A HN 0.557 nan 8.150 nan 0.000 0.444 112 I N -1.262 119.361 120.570 0.089 0.000 2.647 112 I HA 0.218 4.355 4.170 -0.055 0.000 0.295 112 I C -0.086 176.089 176.117 0.097 0.000 1.078 112 I CA -0.886 60.478 61.300 0.106 0.000 1.048 112 I CB 2.072 40.186 38.000 0.191 0.000 1.239 112 I HN 0.066 nan 8.210 nan 0.000 0.421 113 K N 4.564 125.003 120.400 0.064 0.000 2.550 113 K HA -0.096 4.191 4.320 -0.055 0.000 0.280 113 K C -0.188 176.456 176.600 0.074 0.000 0.987 113 K CA 0.834 57.152 56.287 0.051 0.000 1.048 113 K CB 0.237 32.751 32.500 0.023 0.000 0.879 113 K HN 0.681 nan 8.250 nan 0.000 0.491 114 D N 2.533 122.973 120.400 0.067 0.000 3.079 114 D HA -0.197 4.410 4.640 -0.055 0.000 0.214 114 D C -0.584 175.782 176.300 0.111 0.000 1.145 114 D CA 1.138 55.185 54.000 0.078 0.000 0.958 114 D CB -0.822 40.021 40.800 0.072 0.000 1.117 114 D HN 0.861 nan 8.370 nan 0.000 0.416 115 R N -1.442 119.125 120.500 0.113 0.000 3.333 115 R HA -0.241 4.066 4.340 -0.055 0.000 0.256 115 R C 0.349 176.734 176.300 0.142 0.000 1.010 115 R CA 0.724 56.892 56.100 0.114 0.000 0.680 115 R CB -2.197 28.160 30.300 0.095 0.000 1.102 115 R HN 0.347 nan 8.270 nan 0.000 0.440 116 F N 1.280 121.253 119.950 0.038 0.000 2.595 116 F HA 0.062 4.554 4.527 -0.058 0.000 0.359 116 F C 0.758 176.582 175.800 0.040 0.000 1.147 116 F CA 0.248 58.269 58.000 0.035 0.000 1.341 116 F CB 0.616 39.625 39.000 0.015 0.000 1.104 116 F HN 0.126 nan 8.300 nan 0.000 0.603 117 Q N 7.346 126.482 119.800 -1.107 0.000 2.413 117 Q HA 0.455 4.762 4.340 -0.055 0.000 0.258 117 Q C -2.803 172.468 176.000 -1.215 0.000 1.037 117 Q CA -2.557 52.755 55.803 -0.819 0.000 0.764 117 Q CB 1.188 29.678 28.738 -0.412 0.000 1.217 117 Q HN 0.251 nan 8.270 nan 0.000 0.490 118 P HA 0.244 nan 4.420 nan 0.000 0.275 118 P C -0.814 176.306 177.300 -0.299 0.000 1.227 118 P CA 0.121 63.075 63.100 -0.244 0.000 0.781 118 P CB 0.759 32.507 31.700 0.080 0.000 0.906 119 I N 4.158 124.568 120.570 -0.268 0.000 2.534 119 I HA 0.300 4.437 4.170 -0.055 0.000 0.288 119 I C -2.191 173.818 176.117 -0.180 0.000 1.077 119 I CA -2.498 58.571 61.300 -0.385 0.000 1.051 119 I CB 2.458 40.093 38.000 -0.608 0.000 1.234 119 I HN 0.190 nan 8.210 nan 0.000 0.425 120 P HA 0.345 nan 4.420 nan 0.000 0.271 120 P C -0.906 176.313 177.300 -0.136 0.000 1.216 120 P CA 0.040 63.096 63.100 -0.075 0.000 0.776 120 P CB 1.205 32.893 31.700 -0.020 0.000 0.881 121 I N 3.126 123.615 120.570 -0.135 0.000 2.447 121 I HA 0.286 4.423 4.170 -0.055 0.000 0.287 121 I C 0.435 176.445 176.117 -0.178 0.000 1.023 121 I CA -0.743 60.437 61.300 -0.200 0.000 1.083 121 I CB 1.600 39.503 38.000 -0.163 0.000 1.245 121 I HN 0.085 nan 8.210 nan 0.000 0.434 122 M N 4.437 123.892 119.600 -0.242 0.000 2.342 122 M HA 0.414 4.861 4.480 -0.055 0.000 0.332 122 M C 0.139 176.368 176.300 -0.119 0.000 1.166 122 M CA -0.440 54.774 55.300 -0.143 0.000 1.086 122 M CB 1.448 33.978 32.600 -0.117 0.000 1.541 122 M HN 0.592 nan 8.290 nan 0.000 0.462 123 T N 0.290 114.816 114.554 -0.046 0.000 2.856 123 T HA 0.735 5.052 4.350 -0.055 0.000 0.283 123 T C 0.027 174.775 174.700 0.080 0.000 1.008 123 T CA -0.923 61.172 62.100 -0.009 0.000 0.997 123 T CB 1.236 70.072 68.868 -0.054 0.000 0.992 123 T HN 0.513 nan 8.240 nan 0.000 0.454 124 L N 2.567 123.854 121.223 0.105 0.000 2.474 124 L HA 0.347 4.654 4.340 -0.055 0.000 0.259 124 L C 1.442 178.420 176.870 0.181 0.000 1.232 124 L CA -0.712 54.203 54.840 0.123 0.000 0.821 124 L CB 0.375 42.498 42.059 0.107 0.000 1.108 124 L HN 1.004 nan 8.230 nan 0.000 0.495 125 S N 0.371 116.120 115.700 0.081 0.000 2.593 125 S HA 0.237 4.674 4.470 -0.055 0.000 0.269 125 S C 1.028 175.561 174.600 -0.113 0.000 1.334 125 S CA -0.228 57.948 58.200 -0.040 0.000 1.015 125 S CB 1.351 64.513 63.200 -0.064 0.000 0.912 125 S HN 0.686 nan 8.310 nan 0.000 0.541 126 A N 1.278 123.871 122.820 -0.380 0.000 2.024 126 A HA -0.099 4.188 4.320 -0.055 0.000 0.220 126 A C 1.393 178.909 177.584 -0.113 0.000 1.164 126 A CA 1.734 53.629 52.037 -0.236 0.000 0.643 126 A CB -1.115 17.695 19.000 -0.317 0.000 0.806 126 A HN 0.973 nan 8.150 nan 0.000 0.451 127 D N -0.935 119.394 120.400 -0.117 0.000 2.328 127 D HA 0.196 4.803 4.640 -0.055 0.000 0.221 127 D C 0.732 176.973 176.300 -0.098 0.000 1.072 127 D CA 0.437 54.376 54.000 -0.102 0.000 0.850 127 D CB -0.295 40.447 40.800 -0.096 0.000 0.922 127 D HN 0.192 nan 8.370 nan 0.000 0.516 128 S N 0.389 116.050 115.700 -0.064 0.000 2.560 128 S HA 0.095 4.532 4.470 -0.055 0.000 0.284 128 S C 0.954 175.512 174.600 -0.071 0.000 1.327 128 S CA -0.464 57.708 58.200 -0.045 0.000 1.055 128 S CB 0.733 63.936 63.200 0.005 0.000 0.868 128 S HN 0.182 nan 8.310 nan 0.000 0.506 129 R N 2.604 123.054 120.500 -0.083 0.000 2.393 129 R HA 0.154 4.461 4.340 -0.055 0.000 0.244 129 R C 1.452 177.788 176.300 0.060 0.000 0.920 129 R CA -0.133 55.913 56.100 -0.090 0.000 1.076 129 R CB -0.111 30.061 30.300 -0.214 0.000 1.119 129 R HN 0.610 nan 8.270 nan 0.000 0.524 130 L N 0.606 121.847 121.223 0.031 0.000 2.005 130 L HA -0.060 4.247 4.340 -0.055 0.000 0.207 130 L C 1.691 178.575 176.870 0.024 0.000 1.072 130 L CA 1.963 56.815 54.840 0.020 0.000 0.744 130 L CB 0.043 42.109 42.059 0.012 0.000 0.895 130 L HN 0.078 nan 8.230 nan 0.000 0.433 131 I N -2.111 118.494 120.570 0.060 0.000 3.039 131 I HA 0.053 4.190 4.170 -0.055 0.000 0.270 131 I C 0.727 176.908 176.117 0.108 0.000 1.150 131 I CA 0.099 61.452 61.300 0.089 0.000 1.448 131 I CB 0.368 38.453 38.000 0.141 0.000 1.197 131 I HN 0.222 nan 8.210 nan 0.000 0.450 132 Q N 1.135 120.980 119.800 0.075 0.000 2.339 132 Q HA 0.274 4.581 4.340 -0.055 0.000 0.268 132 Q C -1.271 174.749 176.000 0.034 0.000 1.027 132 Q CA -0.752 55.028 55.803 -0.039 0.000 0.759 132 Q CB 1.521 30.134 28.738 -0.208 0.000 1.244 132 Q HN 0.038 nan 8.270 nan 0.000 0.464 133 F N 5.533 125.414 119.950 -0.115 0.000 2.538 133 F HA 0.240 4.733 4.527 -0.056 0.000 0.371 133 F C -1.822 173.959 175.800 -0.033 0.000 1.087 133 F CA -1.456 56.511 58.000 -0.056 0.000 1.250 133 F CB 0.626 39.609 39.000 -0.027 0.000 1.110 133 F HN 0.491 nan 8.300 nan 0.000 0.570 134 P HA -0.106 nan 4.420 nan 0.000 0.264 134 P C 0.263 177.621 177.300 0.097 0.000 1.183 134 P CA 0.536 63.598 63.100 -0.063 0.000 0.763 134 P CB 0.248 31.848 31.700 -0.168 0.000 0.807 135 Y N 3.104 123.415 120.300 0.018 0.000 2.128 135 Y HA -0.348 4.168 4.550 -0.056 0.000 0.284 135 Y C 2.610 178.596 175.900 0.143 0.000 1.154 135 Y CA 2.663 60.828 58.100 0.108 0.000 1.149 135 Y CB -0.385 38.095 38.460 0.033 0.000 0.976 135 Y HN 0.450 nan 8.280 nan 0.000 0.505 136 E N 0.294 120.527 120.200 0.057 0.000 2.110 136 E HA -0.268 4.049 4.350 -0.055 0.000 0.193 136 E C 1.804 178.370 176.600 -0.057 0.000 0.988 136 E CA 1.744 58.117 56.400 -0.046 0.000 0.804 136 E CB -0.813 28.894 29.700 0.012 0.000 0.745 136 E HN 0.793 nan 8.360 nan 0.000 0.458 137 Q N -1.625 118.175 119.800 0.001 0.000 2.119 137 Q HA -0.073 4.234 4.340 -0.055 0.000 0.201 137 Q C 2.204 178.341 176.000 0.229 0.000 0.972 137 Q CA 1.401 57.237 55.803 0.056 0.000 0.847 137 Q CB -0.298 28.386 28.738 -0.090 0.000 0.903 137 Q HN 0.761 nan 8.270 nan 0.000 0.433 138 Y N 1.497 121.886 120.300 0.148 0.000 2.145 138 Y HA -0.211 4.307 4.550 -0.054 0.000 0.286 138 Y C 1.715 177.515 175.900 -0.167 0.000 1.145 138 Y CA 1.375 59.529 58.100 0.090 0.000 1.148 138 Y CB -0.370 38.124 38.460 0.056 0.000 0.981 138 Y HN -0.002 nan 8.280 nan 0.000 0.507 139 L N -0.081 120.838 121.223 -0.507 0.000 2.131 139 L HA -0.208 4.099 4.340 -0.055 0.000 0.210 139 L C 2.769 179.377 176.870 -0.436 0.000 1.092 139 L CA 1.139 55.605 54.840 -0.623 0.000 0.759 139 L CB -1.063 40.701 42.059 -0.491 0.000 0.903 139 L HN 0.378 nan 8.230 nan 0.000 0.435 140 A N -0.313 122.355 122.820 -0.253 0.000 1.933 140 A HA -0.127 4.160 4.320 -0.055 0.000 0.218 140 A C 2.338 179.797 177.584 -0.207 0.000 1.175 140 A CA 1.530 53.457 52.037 -0.182 0.000 0.628 140 A CB -0.671 18.280 19.000 -0.082 0.000 0.814 140 A HN 0.195 nan 8.150 nan 0.000 0.444 141 V N 0.273 120.086 119.914 -0.168 0.000 2.343 141 V HA -0.247 3.840 4.120 -0.055 0.000 0.247 141 V C 2.563 178.469 176.094 -0.314 0.000 1.051 141 V CA 1.857 64.092 62.300 -0.109 0.000 1.036 141 V CB -0.726 31.030 31.823 -0.112 0.000 0.654 141 V HN 0.569 nan 8.190 nan 0.000 0.451 142 L N 0.264 121.104 121.223 -0.637 0.000 2.017 142 L HA -0.221 4.086 4.340 -0.055 0.000 0.208 142 L C 3.032 179.204 176.870 -1.162 0.000 1.073 142 L CA 2.318 56.533 54.840 -1.043 0.000 0.745 142 L CB -1.090 40.102 42.059 -1.445 0.000 0.894 142 L HN 0.435 nan 8.230 nan 0.000 0.432 143 K N 0.799 120.667 120.400 -0.887 0.000 2.063 143 K HA -0.244 4.042 4.320 -0.055 0.000 0.208 143 K C 2.096 178.481 176.600 -0.359 0.000 1.048 143 K CA 2.020 58.014 56.287 -0.487 0.000 0.928 143 K CB -0.643 31.727 32.500 -0.216 0.000 0.713 143 K HN 0.346 nan 8.250 nan 0.000 0.442 144 K N -1.811 118.351 120.400 -0.396 0.000 2.031 144 K HA -0.048 4.238 4.320 -0.055 0.000 0.205 144 K C 1.816 178.068 176.600 -0.580 0.000 1.049 144 K CA 1.649 57.640 56.287 -0.493 0.000 0.939 144 K CB -0.087 32.036 32.500 -0.629 0.000 0.717 144 K HN 0.533 nan 8.250 nan 0.000 0.438 145 Y N -1.218 118.914 120.300 -0.281 0.000 2.535 145 Y HA 0.094 4.611 4.550 -0.055 0.000 0.266 145 Y C 1.736 177.468 175.900 -0.281 0.000 1.088 145 Y CA -0.058 57.895 58.100 -0.244 0.000 1.285 145 Y CB 0.772 39.083 38.460 -0.248 0.000 1.166 145 Y HN -0.163 nan 8.280 nan 0.000 0.525 146 V N -2.074 117.648 119.914 -0.320 0.000 2.743 146 V HA -0.102 3.984 4.120 -0.055 0.000 0.237 146 V C 1.538 177.366 176.094 -0.444 0.000 1.113 146 V CA 0.765 62.800 62.300 -0.441 0.000 1.141 146 V CB -0.551 30.820 31.823 -0.754 0.000 0.873 146 V HN 0.141 nan 8.190 nan 0.000 0.486 147 Y N 1.476 121.408 120.300 -0.612 0.000 2.333 147 Y HA -0.055 4.461 4.550 -0.056 0.000 0.290 147 Y C 2.172 178.009 175.900 -0.105 0.000 1.144 147 Y CA 0.726 58.469 58.100 -0.594 0.000 1.228 147 Y CB -0.636 37.612 38.460 -0.355 0.000 0.985 147 Y HN 0.357 nan 8.280 nan 0.000 0.542 148 N N -0.193 118.549 118.700 0.070 0.000 2.236 148 N HA 0.007 4.714 4.740 -0.055 0.000 0.196 148 N C 0.444 176.020 175.510 0.110 0.000 1.114 148 N CA 0.391 53.502 53.050 0.100 0.000 0.859 148 N CB 0.039 38.547 38.487 0.036 0.000 0.982 148 N HN 0.189 nan 8.380 nan 0.000 0.493 149 S N 1.137 116.909 115.700 0.119 0.000 2.573 149 S HA 0.168 4.605 4.470 -0.055 0.000 0.277 149 S C -1.586 173.141 174.600 0.212 0.000 1.346 149 S CA -0.769 57.518 58.200 0.145 0.000 1.034 149 S CB 1.468 64.750 63.200 0.137 0.000 0.879 149 S HN -0.109 nan 8.310 nan 0.000 0.528 150 P HA -0.022 nan 4.420 nan 0.000 0.216 150 P C 1.063 178.488 177.300 0.209 0.000 1.153 150 P CA 1.112 64.308 63.100 0.160 0.000 0.848 150 P CB -0.021 31.749 31.700 0.116 0.000 0.787 151 E N -1.212 119.140 120.200 0.254 0.000 2.110 151 E HA -0.185 4.132 4.350 -0.055 0.000 0.193 151 E C 1.850 178.728 176.600 0.464 0.000 0.988 151 E CA 0.993 57.594 56.400 0.334 0.000 0.804 151 E CB -0.942 28.969 29.700 0.351 0.000 0.745 151 E HN 0.366 nan 8.360 nan 0.000 0.458 152 W N 1.369 122.846 121.300 0.295 0.000 2.409 152 W HA -0.129 4.497 4.660 -0.057 0.000 0.299 152 W C 1.759 178.409 176.519 0.218 0.000 1.203 152 W CA 1.370 58.922 57.345 0.345 0.000 1.298 152 W CB -0.089 29.536 29.460 0.275 0.000 1.127 152 W HN 0.171 nan 8.180 nan 0.000 0.528 153 Q N -0.035 119.988 119.800 0.372 0.000 2.050 153 Q HA -0.224 4.083 4.340 -0.055 0.000 0.202 153 Q C 1.845 177.900 176.000 0.092 0.000 0.980 153 Q CA 1.601 57.532 55.803 0.214 0.000 0.840 153 Q CB -0.453 28.390 28.738 0.174 0.000 0.898 153 Q HN 0.185 nan 8.270 nan 0.000 0.424 154 N N 0.760 119.511 118.700 0.084 0.000 2.120 154 N HA -0.163 4.544 4.740 -0.055 0.000 0.188 154 N C 1.598 177.058 175.510 -0.084 0.000 1.024 154 N CA 1.182 54.238 53.050 0.010 0.000 0.852 154 N CB -0.170 38.337 38.487 0.034 0.000 1.003 154 N HN 0.052 nan 8.380 nan 0.000 0.424 155 K N 0.687 121.000 120.400 -0.145 0.000 2.103 155 K HA 0.066 4.353 4.320 -0.055 0.000 0.204 155 K C 1.785 178.211 176.600 -0.290 0.000 1.052 155 K CA 1.184 57.244 56.287 -0.378 0.000 0.945 155 K CB -0.643 31.342 32.500 -0.858 0.000 0.722 155 K HN 0.013 nan 8.250 nan 0.000 0.443 156 T N 1.041 115.484 114.554 -0.185 0.000 2.720 156 T HA -0.116 4.200 4.350 -0.055 0.000 0.268 156 T C 1.524 176.148 174.700 -0.127 0.000 1.037 156 T CA 1.621 63.682 62.100 -0.066 0.000 1.144 156 T CB -0.124 68.779 68.868 0.058 0.000 0.864 156 T HN 0.310 nan 8.240 nan 0.000 0.444 157 K N 0.780 121.109 120.400 -0.119 0.000 2.097 157 K HA -0.063 4.224 4.320 -0.055 0.000 0.205 157 K C 2.412 178.887 176.600 -0.209 0.000 1.050 157 K CA 1.041 57.237 56.287 -0.152 0.000 0.938 157 K CB -0.102 32.342 32.500 -0.093 0.000 0.718 157 K HN 0.463 nan 8.250 nan 0.000 0.442 158 E N 0.405 120.486 120.200 -0.198 0.000 2.077 158 E HA -0.180 4.137 4.350 -0.055 0.000 0.193 158 E C 1.902 178.351 176.600 -0.252 0.000 0.989 158 E CA 1.240 57.517 56.400 -0.205 0.000 0.800 158 E CB -0.016 29.562 29.700 -0.204 0.000 0.746 158 E HN 0.320 nan 8.360 nan 0.000 0.452 159 A N 0.832 123.482 122.820 -0.283 0.000 2.030 159 A HA 0.204 4.491 4.320 -0.055 0.000 0.215 159 A C 2.272 179.361 177.584 -0.825 0.000 1.164 159 A CA 0.880 52.736 52.037 -0.303 0.000 0.697 159 A CB -0.145 18.870 19.000 0.025 0.000 0.827 159 A HN 0.253 nan 8.150 nan 0.000 0.457 160 A N 0.979 123.151 122.820 -1.079 0.000 1.948 160 A HA -0.096 4.190 4.320 -0.055 0.000 0.220 160 A C -0.006 176.955 177.584 -1.038 0.000 1.177 160 A CA 1.976 53.025 52.037 -1.647 0.000 0.636 160 A CB -1.637 16.891 19.000 -0.786 0.000 0.815 160 A HN 0.446 nan 8.150 nan 0.000 0.449 161 P HA -0.060 nan 4.420 nan 0.000 0.228 161 P C 0.683 177.698 177.300 -0.476 0.000 1.151 161 P CA 0.878 63.719 63.100 -0.432 0.000 0.770 161 P CB -0.027 31.485 31.700 -0.315 0.000 0.786 162 N N -1.943 116.333 118.700 -0.707 0.000 2.325 162 N HA 0.069 4.776 4.740 -0.055 0.000 0.182 162 N C 1.161 176.187 175.510 -0.807 0.000 1.088 162 N CA 0.299 52.766 53.050 -0.972 0.000 0.879 162 N CB -0.234 37.237 38.487 -1.694 0.000 0.983 162 N HN 0.067 nan 8.380 nan 0.000 0.471 163 F N 2.120 121.761 119.950 -0.515 0.000 2.126 163 F HA -0.043 4.451 4.527 -0.056 0.000 0.299 163 F C 2.507 178.249 175.800 -0.097 0.000 1.096 163 F CA 0.238 58.122 58.000 -0.192 0.000 1.255 163 F CB -1.250 37.706 39.000 -0.073 0.000 0.997 163 F HN -0.003 nan 8.300 nan 0.000 0.479 164 A N -0.038 122.814 122.820 0.055 0.000 1.877 164 A HA -0.244 4.042 4.320 -0.055 0.000 0.216 164 A C 2.364 179.969 177.584 0.036 0.000 1.186 164 A CA 1.959 54.020 52.037 0.039 0.000 0.620 164 A CB -0.824 18.172 19.000 -0.007 0.000 0.822 164 A HN 0.348 nan 8.150 nan 0.000 0.443 165 K N -1.424 118.952 120.400 -0.039 0.000 2.009 165 K HA -0.209 4.078 4.320 -0.055 0.000 0.210 165 K C 1.874 178.583 176.600 0.182 0.000 1.049 165 K CA 1.825 58.120 56.287 0.012 0.000 0.929 165 K CB -0.315 32.134 32.500 -0.085 0.000 0.714 165 K HN 0.608 nan 8.250 nan 0.000 0.440 166 W N 1.653 123.005 121.300 0.087 0.000 2.358 166 W HA -0.133 4.495 4.660 -0.053 0.000 0.303 166 W C 2.326 178.881 176.519 0.060 0.000 1.208 166 W CA 0.939 58.331 57.345 0.078 0.000 1.274 166 W CB -1.108 28.412 29.460 0.100 0.000 1.138 166 W HN 0.418 nan 8.180 nan 0.000 0.515 167 Q N 0.390 120.357 119.800 0.278 0.000 2.050 167 Q HA -0.284 4.023 4.340 -0.055 0.000 0.202 167 Q C 2.284 178.359 176.000 0.124 0.000 0.980 167 Q CA 2.204 58.106 55.803 0.165 0.000 0.840 167 Q CB -0.271 28.540 28.738 0.123 0.000 0.898 167 Q HN 0.127 nan 8.270 nan 0.000 0.424 168 Q N 0.395 120.262 119.800 0.112 0.000 2.119 168 Q HA -0.105 4.202 4.340 -0.055 0.000 0.201 168 Q C 1.743 177.794 176.000 0.086 0.000 0.972 168 Q CA 1.605 57.457 55.803 0.082 0.000 0.847 168 Q CB -0.150 28.626 28.738 0.063 0.000 0.903 168 Q HN 0.566 nan 8.270 nan 0.000 0.433 169 I N -0.573 120.069 120.570 0.120 0.000 2.202 169 I HA -0.247 3.890 4.170 -0.055 0.000 0.242 169 I C 1.838 178.006 176.117 0.084 0.000 1.091 169 I CA 1.024 62.389 61.300 0.108 0.000 1.368 169 I CB -0.132 37.959 38.000 0.152 0.000 1.058 169 I HN 0.210 nan 8.210 nan 0.000 0.410 170 L N -0.443 120.841 121.223 0.101 0.000 2.307 170 L HA 0.172 4.479 4.340 -0.055 0.000 0.211 170 L C 1.931 178.837 176.870 0.060 0.000 1.099 170 L CA 0.869 55.754 54.840 0.075 0.000 0.816 170 L CB -0.492 41.617 42.059 0.085 0.000 0.952 170 L HN 0.513 nan 8.230 nan 0.000 0.455 171 G N -0.263 108.577 108.800 0.066 0.000 2.299 171 G HA2 -0.280 3.647 3.960 -0.055 0.000 0.237 171 G HA3 -0.280 3.647 3.960 -0.055 0.000 0.237 171 G C 0.159 175.093 174.900 0.056 0.000 1.027 171 G CA 0.148 45.280 45.100 0.053 0.000 0.619 171 G HN 0.415 nan 8.290 nan 0.000 0.513 172 N N 0.676 119.415 118.700 0.065 0.000 2.508 172 N HA 0.453 5.159 4.740 -0.055 0.000 0.264 172 N C 0.468 176.014 175.510 0.060 0.000 1.216 172 N CA -0.291 52.797 53.050 0.063 0.000 0.943 172 N CB 0.495 39.024 38.487 0.070 0.000 1.113 172 N HN 0.533 nan 8.380 nan 0.000 0.447 173 R N 2.051 122.580 120.500 0.047 0.000 2.522 173 R HA 0.070 4.377 4.340 -0.055 0.000 0.284 173 R C -0.870 175.438 176.300 0.013 0.000 1.032 173 R CA 0.279 56.399 56.100 0.034 0.000 1.049 173 R CB 0.103 30.419 30.300 0.027 0.000 0.956 173 R HN 0.493 nan 8.270 nan 0.000 0.422 174 I N 5.151 125.720 120.570 -0.001 0.000 2.521 174 I HA 0.071 4.208 4.170 -0.055 0.000 0.277 174 I C 0.264 176.270 176.117 -0.185 0.000 1.054 174 I CA -0.142 61.097 61.300 -0.101 0.000 1.117 174 I CB 1.351 39.348 38.000 -0.004 0.000 1.217 174 I HN 0.760 nan 8.210 nan 0.000 0.469 175 S N 2.484 118.046 115.700 -0.229 0.000 2.780 175 S HA 0.629 5.066 4.470 -0.055 0.000 0.248 175 S C 0.413 174.930 174.600 -0.139 0.000 1.036 175 S CA -0.161 57.975 58.200 -0.107 0.000 1.061 175 S CB 1.257 64.454 63.200 -0.006 0.000 1.037 175 S HN 0.728 nan 8.310 nan 0.000 0.584 176 G N 0.293 108.840 108.800 -0.421 0.000 2.451 176 G HA2 0.447 4.373 3.960 -0.055 0.000 0.292 176 G HA3 0.447 4.373 3.960 -0.055 0.000 0.292 176 G C -0.080 174.652 174.900 -0.280 0.000 1.427 176 G CA -0.791 44.182 45.100 -0.211 0.000 0.792 176 G HN 0.127 nan 8.290 nan 0.000 0.498 177 L N 0.606 121.824 121.223 -0.008 0.000 2.131 177 L HA -0.110 4.197 4.340 -0.055 0.000 0.210 177 L C 2.940 179.889 176.870 0.131 0.000 1.092 177 L CA 1.727 56.592 54.840 0.041 0.000 0.759 177 L CB -0.357 41.641 42.059 -0.102 0.000 0.903 177 L HN 0.750 nan 8.230 nan 0.000 0.435 178 N N -0.412 118.357 118.700 0.115 0.000 2.104 178 N HA -0.239 4.468 4.740 -0.055 0.000 0.190 178 N C 1.214 176.774 175.510 0.083 0.000 1.024 178 N CA 1.854 54.975 53.050 0.118 0.000 0.853 178 N CB -0.710 37.726 38.487 -0.086 0.000 1.008 178 N HN 0.272 nan 8.380 nan 0.000 0.424 179 D N 0.433 120.824 120.400 -0.015 0.000 2.149 179 D HA -0.018 4.589 4.640 -0.055 0.000 0.201 179 D C 2.140 178.435 176.300 -0.007 0.000 0.972 179 D CA 0.512 54.500 54.000 -0.020 0.000 0.835 179 D CB -0.202 40.542 40.800 -0.093 0.000 0.966 179 D HN 0.137 nan 8.370 nan 0.000 0.476 180 V N 1.298 121.190 119.914 -0.036 0.000 2.295 180 V HA -0.227 3.860 4.120 -0.055 0.000 0.246 180 V C 2.531 178.654 176.094 0.049 0.000 1.049 180 V CA 1.161 63.464 62.300 0.005 0.000 1.024 180 V CB -0.403 31.454 31.823 0.057 0.000 0.648 180 V HN 0.171 nan 8.190 nan 0.000 0.447 181 I N -0.064 120.575 120.570 0.115 0.000 2.208 181 I HA -0.279 3.858 4.170 -0.055 0.000 0.245 181 I C 2.556 178.764 176.117 0.152 0.000 1.097 181 I CA 1.954 63.353 61.300 0.165 0.000 1.363 181 I CB -0.699 37.459 38.000 0.263 0.000 1.051 181 I HN 0.331 nan 8.210 nan 0.000 0.413 182 T N 0.616 115.256 114.554 0.144 0.000 2.652 182 T HA -0.180 4.137 4.350 -0.055 0.000 0.267 182 T C 1.944 176.715 174.700 0.119 0.000 1.039 182 T CA 2.049 64.235 62.100 0.144 0.000 1.153 182 T CB -0.463 68.483 68.868 0.130 0.000 0.863 182 T HN 0.401 nan 8.240 nan 0.000 0.428 183 V N 0.349 120.312 119.914 0.082 0.000 2.667 183 V HA 0.175 4.262 4.120 -0.055 0.000 0.252 183 V C 2.572 178.697 176.094 0.051 0.000 1.065 183 V CA 1.609 63.951 62.300 0.070 0.000 1.083 183 V CB -1.548 30.300 31.823 0.041 0.000 0.692 183 V HN 0.453 nan 8.190 nan 0.000 0.468 184 G N 0.524 109.343 108.800 0.033 0.000 2.442 184 G HA2 -0.361 3.566 3.960 -0.055 0.000 0.219 184 G HA3 -0.361 3.566 3.960 -0.055 0.000 0.219 184 G C 1.227 176.158 174.900 0.051 0.000 1.141 184 G CA 1.213 46.324 45.100 0.019 0.000 0.763 184 G HN 0.618 nan 8.290 nan 0.000 0.554 185 D N -0.218 120.235 120.400 0.088 0.000 2.144 185 D HA -0.105 4.502 4.640 -0.055 0.000 0.199 185 D C 2.596 178.927 176.300 0.053 0.000 0.984 185 D CA 1.020 55.075 54.000 0.092 0.000 0.834 185 D CB -0.030 40.864 40.800 0.157 0.000 0.955 185 D HN 0.170 nan 8.370 nan 0.000 0.465 186 V N 0.453 120.411 119.914 0.074 0.000 2.427 186 V HA -0.195 3.892 4.120 -0.055 0.000 0.248 186 V C 2.566 178.709 176.094 0.082 0.000 1.051 186 V CA 1.147 63.496 62.300 0.081 0.000 1.048 186 V CB -0.503 31.436 31.823 0.193 0.000 0.666 186 V HN 0.333 nan 8.190 nan 0.000 0.456 187 L N -0.739 120.533 121.223 0.080 0.000 2.141 187 L HA -0.129 4.178 4.340 -0.055 0.000 0.209 187 L C 2.363 179.256 176.870 0.040 0.000 1.094 187 L CA 1.471 56.351 54.840 0.066 0.000 0.763 187 L CB -0.446 41.632 42.059 0.031 0.000 0.908 187 L HN 0.280 nan 8.230 nan 0.000 0.437 188 I N -0.882 119.706 120.570 0.030 0.000 2.179 188 I HA -0.254 3.883 4.170 -0.055 0.000 0.242 188 I C 2.465 178.614 176.117 0.054 0.000 1.088 188 I CA 1.030 62.348 61.300 0.029 0.000 1.357 188 I CB -0.251 37.756 38.000 0.013 0.000 1.051 188 I HN 0.004 nan 8.210 nan 0.000 0.409 189 V N 1.140 121.062 119.914 0.014 0.000 2.295 189 V HA -0.316 3.770 4.120 -0.055 0.000 0.246 189 V C 2.760 178.905 176.094 0.085 0.000 1.049 189 V CA 2.045 64.328 62.300 -0.028 0.000 1.024 189 V CB -1.102 30.463 31.823 -0.431 0.000 0.648 189 V HN 0.502 nan 8.190 nan 0.000 0.447 190 A N -0.410 122.447 122.820 0.062 0.000 1.892 190 A HA -0.312 3.975 4.320 -0.055 0.000 0.218 190 A C 2.370 180.005 177.584 0.084 0.000 1.188 190 A CA 2.966 55.037 52.037 0.056 0.000 0.631 190 A CB -0.935 17.930 19.000 -0.225 0.000 0.822 190 A HN 0.649 nan 8.150 nan 0.000 0.447 191 Q N -1.142 118.700 119.800 0.070 0.000 2.079 191 Q HA 0.142 4.449 4.340 -0.055 0.000 0.200 191 Q C 2.430 178.470 176.000 0.067 0.000 0.974 191 Q CA 2.367 58.208 55.803 0.062 0.000 0.840 191 Q CB -1.314 27.452 28.738 0.045 0.000 0.898 191 Q HN 1.241 nan 8.270 nan 0.000 0.430 192 A N -0.112 122.762 122.820 0.090 0.000 2.070 192 A HA -0.076 4.210 4.320 -0.055 0.000 0.220 192 A C 1.681 179.191 177.584 -0.124 0.000 1.159 192 A CA 1.589 53.641 52.037 0.024 0.000 0.656 192 A CB -0.347 18.715 19.000 0.102 0.000 0.800 192 A HN 0.770 nan 8.150 nan 0.000 0.453 193 H N -1.781 117.329 119.070 0.067 0.000 2.542 193 H HA 0.387 4.912 4.556 -0.050 0.000 0.283 193 H C 1.359 176.722 175.328 0.059 0.000 1.059 193 H CA 0.250 56.348 56.048 0.082 0.000 1.162 193 H CB 0.272 30.139 29.762 0.175 0.000 1.539 193 H HN 0.515 nan 8.280 nan 0.000 0.543 194 G N 1.318 110.180 108.800 0.102 0.000 2.225 194 G HA2 -0.308 3.619 3.960 -0.055 0.000 0.267 194 G HA3 -0.308 3.619 3.960 -0.055 0.000 0.267 194 G C 0.037 174.981 174.900 0.074 0.000 1.024 194 G CA -0.041 45.100 45.100 0.069 0.000 0.784 194 G HN 0.144 nan 8.290 nan 0.000 0.507 195 K N 0.569 121.012 120.400 0.073 0.000 2.202 195 K HA 0.413 4.699 4.320 -0.055 0.000 0.264 195 K C -1.520 175.151 176.600 0.118 0.000 1.010 195 K CA -1.523 54.802 56.287 0.063 0.000 0.940 195 K CB 0.657 33.085 32.500 -0.120 0.000 0.983 195 K HN 0.238 nan 8.250 nan 0.000 0.475 196 P HA 0.174 nan 4.420 nan 0.000 0.274 196 P C -0.065 177.363 177.300 0.214 0.000 1.256 196 P CA -0.414 62.774 63.100 0.146 0.000 0.795 196 P CB 0.490 32.253 31.700 0.104 0.000 1.038 197 L N 1.428 122.738 121.223 0.145 0.000 2.452 197 L HA 0.216 4.523 4.340 -0.055 0.000 0.267 197 L C -1.735 175.209 176.870 0.123 0.000 1.188 197 L CA -1.694 53.235 54.840 0.149 0.000 0.821 197 L CB -0.747 41.366 42.059 0.090 0.000 1.102 197 L HN 0.288 nan 8.230 nan 0.000 0.470 198 P HA 0.016 nan 4.420 nan 0.000 0.267 198 P C -1.005 176.305 177.300 0.017 0.000 1.200 198 P CA -0.152 62.957 63.100 0.015 0.000 0.772 198 P CB 0.319 32.038 31.700 0.032 0.000 0.855 199 K N 1.686 122.080 120.400 -0.010 0.000 2.484 199 K HA 0.243 4.530 4.320 -0.055 0.000 0.280 199 K C 1.347 177.962 176.600 0.025 0.000 1.013 199 K CA 0.992 57.282 56.287 0.005 0.000 1.029 199 K CB -0.459 32.036 32.500 -0.009 0.000 0.902 199 K HN 0.816 nan 8.250 nan 0.000 0.481 200 G N 2.125 110.947 108.800 0.036 0.000 2.176 200 G HA2 -0.266 3.661 3.960 -0.055 0.000 0.253 200 G HA3 -0.266 3.661 3.960 -0.055 0.000 0.253 200 G C -0.314 174.630 174.900 0.073 0.000 0.979 200 G CA -0.121 45.010 45.100 0.051 0.000 0.641 200 G HN 0.468 nan 8.290 nan 0.000 0.530 201 L N 3.036 124.300 121.223 0.069 0.000 2.259 201 L HA 0.694 5.001 4.340 -0.055 0.000 0.288 201 L C 1.002 177.913 176.870 0.068 0.000 1.051 201 L CA -0.019 54.867 54.840 0.077 0.000 0.824 201 L CB 0.977 43.068 42.059 0.054 0.000 1.206 201 L HN 0.515 nan 8.230 nan 0.000 0.429 202 S N 2.537 118.285 115.700 0.080 0.000 2.600 202 S HA 0.093 4.530 4.470 -0.055 0.000 0.265 202 S C 0.899 175.533 174.600 0.056 0.000 1.325 202 S CA -0.206 58.034 58.200 0.067 0.000 1.002 202 S CB 1.019 64.264 63.200 0.075 0.000 0.921 202 S HN 0.709 nan 8.310 nan 0.000 0.554 203 Q N 0.583 120.412 119.800 0.048 0.000 2.135 203 Q HA -0.153 4.154 4.340 -0.055 0.000 0.204 203 Q C 1.993 178.017 176.000 0.040 0.000 0.981 203 Q CA 2.214 58.041 55.803 0.040 0.000 0.856 203 Q CB -0.460 28.300 28.738 0.037 0.000 0.902 203 Q HN 0.929 nan 8.270 nan 0.000 0.425 204 E N -0.598 119.634 120.200 0.053 0.000 2.077 204 E HA -0.212 4.105 4.350 -0.055 0.000 0.193 204 E C 1.192 177.843 176.600 0.085 0.000 0.989 204 E CA 1.378 57.817 56.400 0.065 0.000 0.800 204 E CB -0.012 29.731 29.700 0.072 0.000 0.746 204 E HN 0.416 nan 8.360 nan 0.000 0.452 205 D N -0.063 120.402 120.400 0.108 0.000 2.097 205 D HA -0.118 4.488 4.640 -0.055 0.000 0.197 205 D C 1.838 178.091 176.300 -0.079 0.000 0.984 205 D CA 1.276 55.357 54.000 0.134 0.000 0.826 205 D CB -0.312 40.620 40.800 0.221 0.000 0.973 205 D HN 0.266 nan 8.370 nan 0.000 0.460 206 A N 1.357 124.139 122.820 -0.063 0.000 1.883 206 A HA -0.224 4.063 4.320 -0.055 0.000 0.217 206 A C 1.871 179.405 177.584 -0.083 0.000 1.186 206 A CA 1.986 53.966 52.037 -0.096 0.000 0.624 206 A CB -0.554 18.433 19.000 -0.022 0.000 0.822 206 A HN 0.064 nan 8.150 nan 0.000 0.444 207 D N -0.513 119.872 120.400 -0.025 0.000 2.123 207 D HA -0.168 4.439 4.640 -0.055 0.000 0.196 207 D C 2.208 178.501 176.300 -0.011 0.000 0.992 207 D CA 1.603 55.600 54.000 -0.006 0.000 0.833 207 D CB -0.466 40.346 40.800 0.020 0.000 0.954 207 D HN 0.648 nan 8.370 nan 0.000 0.455 208 Q N -0.107 119.693 119.800 -0.000 0.000 2.084 208 Q HA -0.094 4.212 4.340 -0.055 0.000 0.202 208 Q C 2.485 178.443 176.000 -0.069 0.000 0.978 208 Q CA 0.805 56.629 55.803 0.035 0.000 0.844 208 Q CB -0.049 28.812 28.738 0.205 0.000 0.898 208 Q HN 0.357 nan 8.270 nan 0.000 0.426 209 I N 0.315 120.710 120.570 -0.291 0.000 2.226 209 I HA -0.281 3.856 4.170 -0.055 0.000 0.245 209 I C 2.130 178.166 176.117 -0.134 0.000 1.100 209 I CA 1.089 62.159 61.300 -0.383 0.000 1.374 209 I CB -0.185 37.464 38.000 -0.586 0.000 1.057 209 I HN 0.210 nan 8.210 nan 0.000 0.413 210 I N 0.645 121.163 120.570 -0.086 0.000 2.252 210 I HA -0.250 3.887 4.170 -0.055 0.000 0.245 210 I C 2.768 178.901 176.117 0.027 0.000 1.102 210 I CA 1.217 62.507 61.300 -0.017 0.000 1.385 210 I CB -0.443 37.551 38.000 -0.010 0.000 1.064 210 I HN 0.167 nan 8.210 nan 0.000 0.414 211 A N 0.814 123.651 122.820 0.028 0.000 1.933 211 A HA -0.133 4.154 4.320 -0.055 0.000 0.218 211 A C 2.289 179.941 177.584 0.112 0.000 1.175 211 A CA 1.294 53.372 52.037 0.067 0.000 0.628 211 A CB -0.717 18.312 19.000 0.049 0.000 0.814 211 A HN 0.377 nan 8.150 nan 0.000 0.444 212 L N -0.875 120.396 121.223 0.080 0.000 2.093 212 L HA -0.129 4.178 4.340 -0.055 0.000 0.208 212 L C 2.744 179.733 176.870 0.199 0.000 1.085 212 L CA 1.596 56.504 54.840 0.114 0.000 0.755 212 L CB -0.657 41.447 42.059 0.077 0.000 0.904 212 L HN 0.344 nan 8.230 nan 0.000 0.435 213 T N -1.192 113.446 114.554 0.140 0.000 2.737 213 T HA -0.215 4.101 4.350 -0.055 0.000 0.265 213 T C 1.589 176.401 174.700 0.186 0.000 1.038 213 T CA 1.563 63.758 62.100 0.159 0.000 1.144 213 T CB -0.226 68.703 68.868 0.102 0.000 0.866 213 T HN 0.338 nan 8.240 nan 0.000 0.434 214 D N -0.152 120.343 120.400 0.159 0.000 2.104 214 D HA -0.132 4.475 4.640 -0.055 0.000 0.194 214 D C 1.872 178.289 176.300 0.196 0.000 0.994 214 D CA 1.054 55.142 54.000 0.146 0.000 0.830 214 D CB -0.321 40.550 40.800 0.119 0.000 0.959 214 D HN 0.538 nan 8.370 nan 0.000 0.452 215 W N 1.290 122.624 121.300 0.057 0.000 2.355 215 W HA -0.052 4.574 4.660 -0.056 0.000 0.309 215 W C 2.324 178.901 176.519 0.097 0.000 1.206 215 W CA 2.628 60.006 57.345 0.056 0.000 1.284 215 W CB -0.628 28.838 29.460 0.009 0.000 1.145 215 W HN 0.033 nan 8.180 nan 0.000 0.502 216 G N 0.587 109.595 108.800 0.346 0.000 2.402 216 G HA2 -0.258 3.669 3.960 -0.055 0.000 0.216 216 G HA3 -0.258 3.669 3.960 -0.055 0.000 0.216 216 G C 1.523 176.612 174.900 0.316 0.000 1.162 216 G CA 1.242 46.516 45.100 0.290 0.000 0.777 216 G HN 0.321 nan 8.290 nan 0.000 0.539 217 L N 0.625 122.008 121.223 0.267 0.000 2.017 217 L HA -0.081 4.226 4.340 -0.055 0.000 0.208 217 L C 3.407 180.421 176.870 0.239 0.000 1.073 217 L CA 1.175 56.181 54.840 0.277 0.000 0.745 217 L CB -0.400 41.794 42.059 0.225 0.000 0.894 217 L HN 0.315 nan 8.230 nan 0.000 0.432 218 A N -0.676 122.200 122.820 0.093 0.000 1.930 218 A HA -0.250 4.037 4.320 -0.055 0.000 0.217 218 A C 2.186 179.747 177.584 -0.039 0.000 1.175 218 A CA 1.570 53.632 52.037 0.041 0.000 0.627 218 A CB -0.463 18.514 19.000 -0.038 0.000 0.815 218 A HN 0.389 nan 8.150 nan 0.000 0.443 219 Q N 0.206 119.850 119.800 -0.259 0.000 2.124 219 Q HA -0.210 4.097 4.340 -0.055 0.000 0.202 219 Q C 2.011 177.926 176.000 -0.142 0.000 0.977 219 Q CA 2.186 57.770 55.803 -0.366 0.000 0.850 219 Q CB -0.531 27.686 28.738 -0.869 0.000 0.901 219 Q HN 0.760 nan 8.270 nan 0.000 0.429 220 Q N -1.323 118.414 119.800 -0.105 0.000 2.181 220 Q HA -0.146 4.161 4.340 -0.055 0.000 0.205 220 Q C 0.911 176.555 176.000 -0.593 0.000 0.980 220 Q CA 1.397 56.960 55.803 -0.401 0.000 0.862 220 Q CB -0.050 28.352 28.738 -0.560 0.000 0.905 220 Q HN 0.429 nan 8.270 nan 0.000 0.429 221 F N -0.369 119.525 119.950 -0.093 0.000 2.695 221 F HA 0.155 4.650 4.527 -0.053 0.000 0.303 221 F C 1.501 177.241 175.800 -0.100 0.000 1.091 221 F CA -0.059 57.876 58.000 -0.109 0.000 1.300 221 F CB 0.476 39.414 39.000 -0.102 0.000 1.071 221 F HN -0.199 nan 8.300 nan 0.000 0.578 222 K N 0.254 120.657 120.400 0.006 0.000 2.442 222 K HA -0.015 4.272 4.320 -0.055 0.000 0.198 222 K C 0.906 177.497 176.600 -0.016 0.000 1.042 222 K CA 0.337 56.620 56.287 -0.006 0.000 0.958 222 K CB -0.260 32.222 32.500 -0.029 0.000 0.766 222 K HN 0.126 nan 8.250 nan 0.000 0.474 223 S N 1.226 116.888 115.700 -0.064 0.000 2.439 223 S HA 0.057 4.494 4.470 -0.055 0.000 0.282 223 S C 1.057 175.594 174.600 -0.105 0.000 1.170 223 S CA -0.409 57.742 58.200 -0.083 0.000 1.054 223 S CB 1.263 64.376 63.200 -0.144 0.000 0.956 223 S HN 0.240 nan 8.310 nan 0.000 0.490 224 Q N 4.029 123.793 119.800 -0.059 0.000 2.224 224 Q HA -0.116 4.191 4.340 -0.055 0.000 0.203 224 Q C 2.284 178.023 176.000 -0.435 0.000 0.970 224 Q CA 1.662 57.395 55.803 -0.115 0.000 0.865 224 Q CB -0.278 28.499 28.738 0.065 0.000 0.922 224 Q HN 0.866 nan 8.270 nan 0.000 0.445 225 K N -0.243 119.913 120.400 -0.406 0.000 2.025 225 K HA -0.072 4.215 4.320 -0.055 0.000 0.207 225 K C 1.896 178.157 176.600 -0.565 0.000 1.049 225 K CA 1.460 57.375 56.287 -0.620 0.000 0.933 225 K CB -1.177 31.153 32.500 -0.283 0.000 0.714 225 K HN 0.157 nan 8.250 nan 0.000 0.438 226 V N 1.677 121.301 119.914 -0.483 0.000 2.287 226 V HA -0.266 3.820 4.120 -0.055 0.000 0.248 226 V C 2.711 178.602 176.094 -0.339 0.000 1.053 226 V CA 2.377 64.387 62.300 -0.484 0.000 1.027 226 V CB -0.453 31.077 31.823 -0.489 0.000 0.646 226 V HN 0.618 nan 8.190 nan 0.000 0.447 227 S N -1.299 114.282 115.700 -0.199 0.000 2.370 227 S HA -0.266 4.170 4.470 -0.055 0.000 0.226 227 S C 1.849 176.352 174.600 -0.161 0.000 1.033 227 S CA 2.112 60.304 58.200 -0.013 0.000 1.011 227 S CB -0.485 62.733 63.200 0.029 0.000 0.852 227 S HN 0.695 nan 8.310 nan 0.000 0.457 228 Y N 1.797 121.841 120.300 -0.427 0.000 2.200 228 Y HA -0.056 4.461 4.550 -0.055 0.000 0.290 228 Y C 1.960 177.665 175.900 -0.326 0.000 1.137 228 Y CA 1.101 58.939 58.100 -0.436 0.000 1.163 228 Y CB -0.323 37.658 38.460 -0.798 0.000 0.988 228 Y HN 0.156 nan 8.280 nan 0.000 0.518 229 I N -0.253 120.184 120.570 -0.222 0.000 2.151 229 I HA -0.415 3.722 4.170 -0.055 0.000 0.243 229 I C 2.247 178.162 176.117 -0.336 0.000 1.080 229 I CA 1.979 63.148 61.300 -0.218 0.000 1.339 229 I CB -0.318 37.508 38.000 -0.289 0.000 1.039 229 I HN 0.333 nan 8.210 nan 0.000 0.409 230 M N -0.844 118.462 119.600 -0.490 0.000 2.394 230 M HA 0.064 4.510 4.480 -0.055 0.000 0.266 230 M C 1.891 178.043 176.300 -0.246 0.000 1.098 230 M CA 1.446 56.373 55.300 -0.621 0.000 1.149 230 M CB -0.146 32.091 32.600 -0.606 0.000 1.369 230 M HN 0.299 nan 8.290 nan 0.000 0.450 231 G N -1.077 107.569 108.800 -0.256 0.000 3.228 231 G HA2 0.213 4.140 3.960 -0.055 0.000 0.245 231 G HA3 0.213 4.140 3.960 -0.055 0.000 0.245 231 G C 1.306 176.016 174.900 -0.316 0.000 1.051 231 G CA 0.358 45.323 45.100 -0.224 0.000 0.809 231 G HN 0.474 nan 8.290 nan 0.000 0.531 232 G N 1.383 109.843 108.800 -0.567 0.000 2.440 232 G HA2 -0.240 3.687 3.960 -0.055 0.000 0.218 232 G HA3 -0.240 3.687 3.960 -0.055 0.000 0.218 232 G C 1.585 176.207 174.900 -0.463 0.000 1.154 232 G CA 1.359 45.938 45.100 -0.868 0.000 0.767 232 G HN 0.496 nan 8.290 nan 0.000 0.552 233 K N -0.424 119.777 120.400 -0.331 0.000 2.026 233 K HA -0.025 4.261 4.320 -0.055 0.000 0.208 233 K C 2.380 178.882 176.600 -0.164 0.000 1.048 233 K CA 1.217 57.394 56.287 -0.182 0.000 0.929 233 K CB -0.298 32.139 32.500 -0.106 0.000 0.713 233 K HN 0.235 nan 8.250 nan 0.000 0.439 234 L N 1.104 122.217 121.223 -0.184 0.000 2.093 234 L HA -0.104 4.203 4.340 -0.055 0.000 0.208 234 L C 1.927 178.673 176.870 -0.206 0.000 1.085 234 L CA 1.943 56.641 54.840 -0.237 0.000 0.755 234 L CB -0.757 41.156 42.059 -0.243 0.000 0.904 234 L HN 0.222 nan 8.230 nan 0.000 0.435 235 T N -0.096 114.361 114.554 -0.161 0.000 2.708 235 T HA -0.156 4.161 4.350 -0.055 0.000 0.266 235 T C 1.786 176.451 174.700 -0.058 0.000 1.037 235 T CA 1.589 63.633 62.100 -0.094 0.000 1.146 235 T CB -0.370 68.452 68.868 -0.077 0.000 0.865 235 T HN 0.386 nan 8.240 nan 0.000 0.435 236 N N 0.809 119.465 118.700 -0.074 0.000 2.120 236 N HA -0.081 4.626 4.740 -0.055 0.000 0.188 236 N C 2.093 177.587 175.510 -0.027 0.000 1.024 236 N CA 0.953 53.984 53.050 -0.031 0.000 0.852 236 N CB -0.227 38.242 38.487 -0.030 0.000 1.003 236 N HN 0.385 nan 8.380 nan 0.000 0.424 237 R N 0.775 121.238 120.500 -0.062 0.000 2.081 237 R HA 0.007 4.314 4.340 -0.055 0.000 0.235 237 R C 2.308 178.618 176.300 0.016 0.000 1.131 237 R CA 1.112 57.189 56.100 -0.039 0.000 0.960 237 R CB -0.058 30.184 30.300 -0.098 0.000 0.856 237 R HN 0.152 nan 8.270 nan 0.000 0.436 238 M N 0.010 119.605 119.600 -0.008 0.000 2.117 238 M HA -0.161 4.286 4.480 -0.055 0.000 0.262 238 M C 2.217 178.591 176.300 0.123 0.000 1.065 238 M CA 1.653 57.022 55.300 0.115 0.000 1.114 238 M CB -0.197 32.457 32.600 0.090 0.000 1.361 238 M HN 0.198 nan 8.290 nan 0.000 0.408 239 I N -0.368 120.244 120.570 0.070 0.000 2.315 239 I HA -0.246 3.891 4.170 -0.055 0.000 0.248 239 I C 2.686 178.818 176.117 0.024 0.000 1.117 239 I CA 1.349 62.687 61.300 0.063 0.000 1.404 239 I CB -0.429 37.607 38.000 0.060 0.000 1.071 239 I HN 0.295 nan 8.210 nan 0.000 0.419 240 E N 0.856 121.064 120.200 0.013 0.000 2.118 240 E HA -0.267 4.050 4.350 -0.055 0.000 0.195 240 E C 1.656 178.227 176.600 -0.049 0.000 0.992 240 E CA 1.862 58.252 56.400 -0.016 0.000 0.804 240 E CB -0.399 29.297 29.700 -0.008 0.000 0.741 240 E HN 0.508 nan 8.360 nan 0.000 0.458 241 D N -0.127 120.271 120.400 -0.002 0.000 2.123 241 D HA -0.117 4.490 4.640 -0.055 0.000 0.196 241 D C 1.935 177.983 176.300 -0.420 0.000 0.992 241 D CA 1.103 55.055 54.000 -0.080 0.000 0.833 241 D CB -0.411 40.526 40.800 0.229 0.000 0.954 241 D HN 0.267 nan 8.370 nan 0.000 0.455 242 L N 1.316 122.419 121.223 -0.200 0.000 2.012 242 L HA -0.137 4.170 4.340 -0.055 0.000 0.210 242 L C 1.974 178.679 176.870 -0.276 0.000 1.073 242 L CA 1.401 56.105 54.840 -0.227 0.000 0.748 242 L CB -0.979 41.087 42.059 0.012 0.000 0.891 242 L HN 0.054 nan 8.230 nan 0.000 0.431 243 N N -0.316 118.271 118.700 -0.187 0.000 2.244 243 N HA -0.142 4.565 4.740 -0.055 0.000 0.183 243 N C 1.453 176.834 175.510 -0.215 0.000 1.016 243 N CA 0.923 53.865 53.050 -0.180 0.000 0.866 243 N CB -0.323 38.097 38.487 -0.112 0.000 0.980 243 N HN 0.392 nan 8.380 nan 0.000 0.430 244 N N 1.055 119.616 118.700 -0.232 0.000 2.396 244 N HA -0.012 4.694 4.740 -0.055 0.000 0.180 244 N C 1.401 176.756 175.510 -0.258 0.000 1.028 244 N CA 0.445 53.369 53.050 -0.210 0.000 0.893 244 N CB -0.147 38.242 38.487 -0.163 0.000 0.967 244 N HN 0.209 nan 8.380 nan 0.000 0.440 245 A N -0.124 122.459 122.820 -0.395 0.000 2.119 245 A HA 0.063 4.350 4.320 -0.055 0.000 0.216 245 A C 2.149 179.611 177.584 -0.204 0.000 1.152 245 A CA 0.686 52.522 52.037 -0.335 0.000 0.708 245 A CB 0.047 18.743 19.000 -0.507 0.000 0.805 245 A HN 0.102 nan 8.150 nan 0.000 0.460 246 V N 0.918 120.678 119.914 -0.258 0.000 2.922 246 V HA -0.064 4.023 4.120 -0.055 0.000 0.242 246 V C 1.837 177.808 176.094 -0.206 0.000 1.094 246 V CA 1.388 63.502 62.300 -0.309 0.000 1.106 246 V CB -0.435 31.038 31.823 -0.584 0.000 0.799 246 V HN 0.806 nan 8.190 nan 0.000 0.474 247 N N 1.052 119.646 118.700 -0.176 0.000 2.398 247 N HA 0.153 4.859 4.740 -0.055 0.000 0.188 247 N C 1.395 176.852 175.510 -0.088 0.000 1.122 247 N CA 1.025 54.003 53.050 -0.120 0.000 0.866 247 N CB 0.372 38.793 38.487 -0.109 0.000 0.970 247 N HN 0.439 nan 8.380 nan 0.000 0.462 248 G N -1.215 107.530 108.800 -0.092 0.000 2.176 248 G HA2 -0.394 3.533 3.960 -0.055 0.000 0.253 248 G HA3 -0.394 3.533 3.960 -0.055 0.000 0.253 248 G C 1.183 176.036 174.900 -0.079 0.000 0.979 248 G CA 0.782 45.839 45.100 -0.072 0.000 0.641 248 G HN 0.804 nan 8.290 nan 0.000 0.530 249 K N -0.542 119.805 120.400 -0.089 0.000 2.217 249 K HA 0.614 4.901 4.320 -0.055 0.000 0.202 249 K C 1.394 177.934 176.600 -0.099 0.000 1.051 249 K CA 2.120 58.357 56.287 -0.084 0.000 0.952 249 K CB -0.003 32.451 32.500 -0.077 0.000 0.736 249 K HN 1.669 nan 8.250 nan 0.000 0.453 250 S N -0.946 114.685 115.700 -0.116 0.000 2.536 250 S HA 0.413 4.850 4.470 -0.055 0.000 0.287 250 S C -0.073 174.439 174.600 -0.147 0.000 1.101 250 S CA -0.395 57.721 58.200 -0.141 0.000 0.950 250 S CB 2.081 65.240 63.200 -0.070 0.000 1.056 250 S HN 0.140 nan 8.310 nan 0.000 0.481 251 K N 2.302 122.559 120.400 -0.239 0.000 2.358 251 K HA 0.258 4.544 4.320 -0.055 0.000 0.200 251 K C -0.545 176.004 176.600 -0.084 0.000 1.030 251 K CA -0.160 56.031 56.287 -0.161 0.000 1.097 251 K CB -0.560 31.834 32.500 -0.177 0.000 0.862 251 K HN 0.681 nan 8.250 nan 0.000 0.534 252 Y N 2.064 122.423 120.300 0.098 0.000 2.702 252 Y HA 0.049 4.566 4.550 -0.055 0.000 0.336 252 Y C 1.643 177.723 175.900 0.300 0.000 1.235 252 Y CA -0.300 57.916 58.100 0.193 0.000 1.492 252 Y CB 0.544 39.166 38.460 0.271 0.000 1.308 252 Y HN -0.170 nan 8.280 nan 0.000 0.589 253 K N 2.040 122.661 120.400 0.367 0.000 2.262 253 K HA 0.109 4.395 4.320 -0.055 0.000 0.200 253 K C 0.175 176.710 176.600 -0.109 0.000 1.049 253 K CA 0.654 57.069 56.287 0.214 0.000 0.979 253 K CB 0.333 32.892 32.500 0.099 0.000 0.773 253 K HN 0.770 nan 8.250 nan 0.000 0.474 254 M N 0.733 120.275 119.600 -0.096 0.000 2.413 254 M HA 0.154 4.601 4.480 -0.055 0.000 0.287 254 M C -1.600 174.600 176.300 -0.167 0.000 1.186 254 M CA -0.342 54.693 55.300 -0.441 0.000 0.927 254 M CB 2.424 34.836 32.600 -0.314 0.000 1.715 254 M HN 0.012 nan 8.290 nan 0.000 0.478 255 T N 0.977 115.412 114.554 -0.198 0.000 2.823 255 T HA 0.600 4.917 4.350 -0.055 0.000 0.279 255 T C -1.380 173.212 174.700 -0.180 0.000 0.998 255 T CA -0.515 61.517 62.100 -0.113 0.000 0.994 255 T CB 1.561 70.472 68.868 0.071 0.000 0.960 255 T HN 0.597 nan 8.240 nan 0.000 0.448 256 Y N 3.010 123.016 120.300 -0.490 0.000 2.329 256 Y HA 0.545 5.065 4.550 -0.050 0.000 0.328 256 Y C -2.291 173.299 175.900 -0.517 0.000 0.992 256 Y CA -2.772 55.102 58.100 -0.377 0.000 1.151 256 Y CB 0.993 39.309 38.460 -0.240 0.000 1.150 256 Y HN 0.742 nan 8.280 nan 0.000 0.450 257 Y N 3.702 124.031 120.300 0.049 0.000 2.385 257 Y HA 0.403 4.919 4.550 -0.057 0.000 0.341 257 Y C 0.585 176.365 175.900 -0.200 0.000 0.965 257 Y CA -0.538 57.484 58.100 -0.130 0.000 1.180 257 Y CB 1.629 40.098 38.460 0.015 0.000 1.139 257 Y HN 0.604 nan 8.280 nan 0.000 0.502 258 S N 2.879 118.365 115.700 -0.357 0.000 2.416 258 S HA 0.717 5.154 4.470 -0.055 0.000 0.287 258 S C 0.308 174.876 174.600 -0.054 0.000 1.139 258 S CA 0.003 58.068 58.200 -0.225 0.000 1.058 258 S CB -0.210 62.766 63.200 -0.374 0.000 0.967 258 S HN 0.968 nan 8.310 nan 0.000 0.495 259 G N 3.427 112.225 108.800 -0.002 0.000 3.107 259 G HA2 0.521 4.448 3.960 -0.055 0.000 0.233 259 G HA3 0.521 4.448 3.960 -0.055 0.000 0.233 259 G C -1.203 173.583 174.900 -0.190 0.000 1.168 259 G CA -0.530 44.565 45.100 -0.008 0.000 0.801 259 G HN 0.723 nan 8.290 nan 0.000 0.605 260 H N -0.663 118.432 119.070 0.041 0.000 2.864 260 H HA 0.233 4.757 4.556 -0.053 0.000 0.354 260 H C 0.543 175.819 175.328 -0.087 0.000 1.208 260 H CA 0.116 56.156 56.048 -0.013 0.000 1.191 260 H CB 2.236 32.035 29.762 0.063 0.000 1.889 260 H HN 0.593 nan 8.280 nan 0.000 0.574 261 D N 0.483 120.893 120.400 0.015 0.000 2.133 261 D HA -0.170 4.437 4.640 -0.055 0.000 0.195 261 D C 1.811 178.046 176.300 -0.108 0.000 0.997 261 D CA 1.137 55.112 54.000 -0.041 0.000 0.840 261 D CB -0.437 40.345 40.800 -0.031 0.000 0.947 261 D HN 0.398 nan 8.370 nan 0.000 0.452 262 L N 0.145 121.306 121.223 -0.105 0.000 2.083 262 L HA -0.129 4.178 4.340 -0.055 0.000 0.209 262 L C 2.495 179.166 176.870 -0.333 0.000 1.083 262 L CA 1.660 56.327 54.840 -0.288 0.000 0.752 262 L CB -1.018 40.923 42.059 -0.197 0.000 0.899 262 L HN 0.135 nan 8.230 nan 0.000 0.433 263 T N 0.537 115.018 114.554 -0.122 0.000 2.708 263 T HA -0.172 4.145 4.350 -0.055 0.000 0.266 263 T C 2.013 176.629 174.700 -0.140 0.000 1.037 263 T CA 1.272 63.321 62.100 -0.086 0.000 1.146 263 T CB -0.309 68.585 68.868 0.044 0.000 0.865 263 T HN 0.197 nan 8.240 nan 0.000 0.435 264 L N 0.213 121.369 121.223 -0.111 0.000 2.017 264 L HA -0.031 4.276 4.340 -0.055 0.000 0.208 264 L C 2.545 179.268 176.870 -0.245 0.000 1.073 264 L CA 1.103 55.888 54.840 -0.092 0.000 0.745 264 L CB -0.637 41.442 42.059 0.032 0.000 0.894 264 L HN 0.222 nan 8.230 nan 0.000 0.432 265 L N -0.128 120.846 121.223 -0.415 0.000 2.046 265 L HA -0.221 4.086 4.340 -0.055 0.000 0.208 265 L C 2.770 179.223 176.870 -0.696 0.000 1.077 265 L CA 1.672 56.130 54.840 -0.637 0.000 0.747 265 L CB -0.619 40.813 42.059 -1.046 0.000 0.896 265 L HN 0.414 nan 8.230 nan 0.000 0.432 266 E N -0.395 119.356 120.200 -0.749 0.000 2.107 266 E HA -0.138 4.179 4.350 -0.055 0.000 0.191 266 E C 2.111 178.596 176.600 -0.191 0.000 0.982 266 E CA 1.288 57.460 56.400 -0.379 0.000 0.809 266 E CB -0.342 29.210 29.700 -0.247 0.000 0.756 266 E HN 0.284 nan 8.360 nan 0.000 0.459 267 V N 1.504 121.307 119.914 -0.184 0.000 2.323 267 V HA -0.226 3.861 4.120 -0.055 0.000 0.244 267 V C 2.548 178.596 176.094 -0.077 0.000 1.041 267 V CA 1.651 63.885 62.300 -0.109 0.000 1.025 267 V CB -0.383 31.394 31.823 -0.077 0.000 0.656 267 V HN 0.321 nan 8.190 nan 0.000 0.451 268 M N 0.526 120.058 119.600 -0.113 0.000 2.108 268 M HA -0.108 4.338 4.480 -0.055 0.000 0.261 268 M C 2.330 178.597 176.300 -0.054 0.000 1.066 268 M CA 2.158 57.398 55.300 -0.100 0.000 1.107 268 M CB -1.780 30.695 32.600 -0.209 0.000 1.356 268 M HN 0.463 nan 8.290 nan 0.000 0.406 269 G N -0.608 108.155 108.800 -0.061 0.000 2.408 269 G HA2 -0.169 3.758 3.960 -0.055 0.000 0.217 269 G HA3 -0.169 3.758 3.960 -0.055 0.000 0.217 269 G C 1.554 176.459 174.900 0.009 0.000 1.150 269 G CA 1.352 46.455 45.100 0.005 0.000 0.776 269 G HN 0.405 nan 8.290 nan 0.000 0.542 270 T N 1.269 115.815 114.554 -0.014 0.000 2.788 270 T HA -0.005 4.311 4.350 -0.055 0.000 0.268 270 T C 2.193 176.926 174.700 0.056 0.000 1.044 270 T CA 0.612 62.714 62.100 0.004 0.000 1.139 270 T CB -0.157 68.689 68.868 -0.037 0.000 0.867 270 T HN 0.144 nan 8.240 nan 0.000 0.454 271 L N 0.430 121.696 121.223 0.072 0.000 2.610 271 L HA 0.216 4.522 4.340 -0.055 0.000 0.232 271 L C 1.822 178.830 176.870 0.229 0.000 1.149 271 L CA 0.333 55.273 54.840 0.167 0.000 0.872 271 L CB -0.487 41.678 42.059 0.177 0.000 0.992 271 L HN 0.483 nan 8.230 nan 0.000 0.447 272 G N 0.644 109.528 108.800 0.141 0.000 2.143 272 G HA2 -0.252 3.675 3.960 -0.055 0.000 0.248 272 G HA3 -0.252 3.675 3.960 -0.055 0.000 0.248 272 G C 0.378 175.344 174.900 0.111 0.000 0.991 272 G CA 0.238 45.427 45.100 0.147 0.000 0.689 272 G HN 0.328 nan 8.290 nan 0.000 0.522 273 V N -2.254 117.703 119.914 0.071 0.000 2.572 273 V HA 0.535 4.622 4.120 -0.055 0.000 0.274 273 V C -1.643 174.436 176.094 -0.024 0.000 1.075 273 V CA -1.841 60.476 62.300 0.028 0.000 1.237 273 V CB 0.935 32.775 31.823 0.027 0.000 1.517 273 V HN 0.192 nan 8.190 nan 0.000 0.616 274 P HA 0.204 nan 4.420 nan 0.000 0.268 274 P C 0.104 177.362 177.300 -0.070 0.000 1.205 274 P CA 0.084 63.163 63.100 -0.035 0.000 0.771 274 P CB 1.382 33.088 31.700 0.010 0.000 0.858 275 L N 1.345 122.493 121.223 -0.124 0.000 2.439 275 L HA 0.142 4.449 4.340 -0.055 0.000 0.269 275 L C 2.061 178.898 176.870 -0.056 0.000 1.179 275 L CA 0.623 55.379 54.840 -0.140 0.000 0.828 275 L CB -0.259 41.673 42.059 -0.212 0.000 1.106 275 L HN 0.449 nan 8.230 nan 0.000 0.467 276 D N 1.112 121.497 120.400 -0.026 0.000 2.289 276 D HA 0.031 4.638 4.640 -0.055 0.000 0.207 276 D C 0.763 177.076 176.300 0.020 0.000 0.966 276 D CA 0.755 54.759 54.000 0.006 0.000 0.868 276 D CB 0.206 41.024 40.800 0.031 0.000 0.943 276 D HN 0.621 nan 8.370 nan 0.000 0.514 277 T N -0.221 114.347 114.554 0.024 0.000 2.863 277 T HA 0.640 4.956 4.350 -0.055 0.000 0.285 277 T C -0.019 174.702 174.700 0.035 0.000 1.009 277 T CA -0.074 62.053 62.100 0.045 0.000 0.989 277 T CB 1.697 70.602 68.868 0.062 0.000 1.004 277 T HN 0.529 nan 8.240 nan 0.000 0.455 278 A N 4.025 126.870 122.820 0.042 0.000 2.511 278 A HA 0.492 4.779 4.320 -0.055 0.000 0.242 278 A C -2.273 175.325 177.584 0.023 0.000 1.069 278 A CA -1.006 51.049 52.037 0.031 0.000 0.763 278 A CB -0.622 18.405 19.000 0.045 0.000 1.001 278 A HN 0.510 nan 8.150 nan 0.000 0.498 279 P HA 0.205 nan 4.420 nan 0.000 0.264 279 P C 0.651 177.921 177.300 -0.051 0.000 1.193 279 P CA 0.551 63.687 63.100 0.060 0.000 0.763 279 P CB 0.656 32.399 31.700 0.072 0.000 0.810 280 G N 2.337 111.098 108.800 -0.065 0.000 2.621 280 G HA2 0.205 4.132 3.960 -0.055 0.000 0.271 280 G HA3 0.205 4.132 3.960 -0.055 0.000 0.271 280 G C -0.841 173.974 174.900 -0.143 0.000 1.236 280 G CA -0.383 44.618 45.100 -0.165 0.000 0.958 280 G HN 0.296 nan 8.290 nan 0.000 0.512 281 Y N -0.235 120.044 120.300 -0.035 0.000 2.702 281 Y HA 0.245 4.757 4.550 -0.063 0.000 0.336 281 Y C 1.410 177.277 175.900 -0.054 0.000 1.235 281 Y CA 0.800 58.872 58.100 -0.047 0.000 1.492 281 Y CB 0.515 38.967 38.460 -0.013 0.000 1.308 281 Y HN 1.008 nan 8.280 nan 0.000 0.589 282 A N 1.796 124.690 122.820 0.124 0.000 2.847 282 A HA -0.245 4.042 4.320 -0.055 0.000 0.263 282 A C 0.830 178.397 177.584 -0.029 0.000 1.391 282 A CA 0.738 52.798 52.037 0.037 0.000 0.866 282 A CB -2.125 16.893 19.000 0.031 0.000 1.057 282 A HN 0.527 nan 8.150 nan 0.000 0.673 283 S N 1.285 116.958 115.700 -0.045 0.000 2.573 283 S HA 0.472 4.909 4.470 -0.055 0.000 0.277 283 S C 0.421 174.961 174.600 -0.101 0.000 1.346 283 S CA 0.359 58.483 58.200 -0.126 0.000 1.034 283 S CB 0.321 63.477 63.200 -0.073 0.000 0.879 283 S HN 1.068 nan 8.310 nan 0.000 0.528 284 N N 0.334 118.915 118.700 -0.199 0.000 2.598 284 N HA 0.493 5.200 4.740 -0.055 0.000 0.263 284 N C -1.863 173.617 175.510 -0.050 0.000 1.254 284 N CA -0.837 52.165 53.050 -0.080 0.000 0.863 284 N CB 1.227 39.659 38.487 -0.091 0.000 1.586 284 N HN 0.431 nan 8.380 nan 0.000 0.491 285 L N -1.953 119.322 121.223 0.087 0.000 2.401 285 L HA 0.822 5.128 4.340 -0.055 0.000 0.266 285 L C -1.073 175.861 176.870 0.107 0.000 0.991 285 L CA -0.581 54.353 54.840 0.157 0.000 0.818 285 L CB 1.872 44.092 42.059 0.267 0.000 1.321 285 L HN 0.527 nan 8.230 nan 0.000 0.413 286 E N 3.301 123.566 120.200 0.109 0.000 2.246 286 E HA 0.633 4.950 4.350 -0.055 0.000 0.266 286 E C -1.168 175.498 176.600 0.110 0.000 0.880 286 E CA -0.407 56.038 56.400 0.076 0.000 0.762 286 E CB 2.210 31.957 29.700 0.079 0.000 1.180 286 E HN 0.687 nan 8.360 nan 0.000 0.416 287 M N 2.370 122.020 119.600 0.084 0.000 2.080 287 M HA 0.293 4.740 4.480 -0.055 0.000 0.350 287 M C -0.449 175.884 176.300 0.057 0.000 1.173 287 M CA -0.121 55.247 55.300 0.114 0.000 1.052 287 M CB 0.929 33.614 32.600 0.143 0.000 1.577 287 M HN 0.345 nan 8.290 nan 0.000 0.455 288 E N 2.812 123.062 120.200 0.084 0.000 2.175 288 E HA 0.474 4.790 4.350 -0.055 0.000 0.278 288 E C -1.400 175.184 176.600 -0.026 0.000 0.969 288 E CA -0.791 55.576 56.400 -0.054 0.000 0.796 288 E CB 2.347 32.044 29.700 -0.005 0.000 1.104 288 E HN 0.387 nan 8.360 nan 0.000 0.395 289 L N 4.090 125.239 121.223 -0.123 0.000 2.313 289 L HA 0.404 4.711 4.340 -0.055 0.000 0.283 289 L C -1.769 175.009 176.870 -0.153 0.000 1.013 289 L CA -0.386 54.466 54.840 0.021 0.000 0.816 289 L CB 0.398 42.557 42.059 0.166 0.000 1.236 289 L HN 0.438 nan 8.230 nan 0.000 0.419 290 Y N 3.638 124.007 120.300 0.116 0.000 2.468 290 Y HA 0.546 5.062 4.550 -0.058 0.000 0.342 290 Y C -0.162 175.780 175.900 0.071 0.000 1.021 290 Y CA -0.604 57.544 58.100 0.080 0.000 1.079 290 Y CB 1.821 40.304 38.460 0.038 0.000 1.226 290 Y HN 0.464 nan 8.280 nan 0.000 0.460 291 K N 1.330 121.820 120.400 0.149 0.000 2.413 291 K HA 0.580 4.867 4.320 -0.055 0.000 0.257 291 K C -1.430 175.121 176.600 -0.082 0.000 0.946 291 K CA -0.229 55.991 56.287 -0.112 0.000 0.823 291 K CB 0.935 33.360 32.500 -0.125 0.000 1.109 291 K HN 0.960 nan 8.250 nan 0.000 0.427 292 D N 3.454 123.760 120.400 -0.156 0.000 2.438 292 D HA 0.462 5.069 4.640 -0.055 0.000 0.257 292 D C 0.692 176.905 176.300 -0.145 0.000 1.148 292 D CA -0.115 53.827 54.000 -0.098 0.000 0.902 292 D CB 0.679 41.445 40.800 -0.057 0.000 1.062 292 D HN 0.871 nan 8.370 nan 0.000 0.518 293 G N 0.213 108.935 108.800 -0.130 0.000 2.565 293 G HA2 -0.160 3.767 3.960 -0.055 0.000 0.295 293 G HA3 -0.160 3.767 3.960 -0.055 0.000 0.295 293 G C 1.242 176.027 174.900 -0.192 0.000 1.165 293 G CA 1.301 46.332 45.100 -0.115 0.000 0.977 293 G HN 1.404 nan 8.290 nan 0.000 0.546 294 D N -0.153 120.166 120.400 -0.135 0.000 2.339 294 D HA 0.628 5.235 4.640 -0.055 0.000 0.217 294 D C 1.506 177.713 176.300 -0.156 0.000 1.050 294 D CA 1.560 55.502 54.000 -0.097 0.000 0.856 294 D CB -0.256 40.546 40.800 0.003 0.000 0.922 294 D HN 1.848 nan 8.370 nan 0.000 0.518 295 I N 0.087 120.509 120.570 -0.246 0.000 2.336 295 I HA 0.721 4.857 4.170 -0.055 0.000 0.292 295 I C -0.786 175.144 176.117 -0.312 0.000 0.991 295 I CA -1.135 60.072 61.300 -0.155 0.000 1.227 295 I CB 0.195 38.154 38.000 -0.069 0.000 1.366 295 I HN 0.255 nan 8.210 nan 0.000 0.466 296 Y N 4.107 124.435 120.300 0.046 0.000 2.352 296 Y HA 0.665 5.181 4.550 -0.056 0.000 0.339 296 Y C 0.815 176.758 175.900 0.072 0.000 0.992 296 Y CA -0.607 57.532 58.100 0.065 0.000 1.100 296 Y CB 2.273 40.763 38.460 0.050 0.000 1.192 296 Y HN 0.816 nan 8.280 nan 0.000 0.458 297 T N -0.272 114.422 114.554 0.233 0.000 2.893 297 T HA 0.840 5.157 4.350 -0.055 0.000 0.291 297 T C -1.136 173.709 174.700 0.243 0.000 1.028 297 T CA -0.822 61.382 62.100 0.172 0.000 0.995 297 T CB 1.507 70.420 68.868 0.075 0.000 1.051 297 T HN 0.313 nan 8.240 nan 0.000 0.470 298 V N 2.205 122.221 119.914 0.170 0.000 2.680 298 V HA 0.637 4.724 4.120 -0.055 0.000 0.309 298 V C -0.278 175.898 176.094 0.136 0.000 1.052 298 V CA -0.923 61.487 62.300 0.185 0.000 0.908 298 V CB 1.920 33.825 31.823 0.137 0.000 1.001 298 V HN 0.928 nan 8.190 nan 0.000 0.431 299 K N 3.605 124.117 120.400 0.186 0.000 2.385 299 K HA 0.665 4.951 4.320 -0.055 0.000 0.248 299 K C -1.537 175.198 176.600 0.225 0.000 0.955 299 K CA -0.804 55.549 56.287 0.110 0.000 0.816 299 K CB 2.957 35.424 32.500 -0.055 0.000 1.250 299 K HN 0.416 nan 8.250 nan 0.000 0.434 300 L N 2.563 123.940 121.223 0.258 0.000 2.325 300 L HA 0.454 4.760 4.340 -0.055 0.000 0.281 300 L C -0.964 176.124 176.870 0.363 0.000 1.004 300 L CA -0.671 54.327 54.840 0.264 0.000 0.823 300 L CB 1.388 43.555 42.059 0.179 0.000 1.236 300 L HN 0.615 nan 8.230 nan 0.000 0.415 301 R N 4.027 124.697 120.500 0.282 0.000 2.437 301 R HA 0.374 4.681 4.340 -0.055 0.000 0.310 301 R C -2.042 174.350 176.300 0.153 0.000 0.955 301 R CA -0.494 55.694 56.100 0.147 0.000 0.851 301 R CB 1.698 32.004 30.300 0.011 0.000 1.161 301 R HN 0.550 nan 8.270 nan 0.000 0.446 302 Y N 5.065 125.364 120.300 -0.002 0.000 2.338 302 Y HA 0.237 4.763 4.550 -0.041 0.000 0.333 302 Y C -0.681 175.200 175.900 -0.032 0.000 0.968 302 Y CA -0.873 57.223 58.100 -0.006 0.000 1.123 302 Y CB 1.257 39.722 38.460 0.009 0.000 1.165 302 Y HN 0.855 nan 8.280 nan 0.000 0.452 303 N N 4.353 122.633 118.700 -0.701 0.000 2.714 303 N HA -0.200 4.506 4.740 -0.055 0.000 0.252 303 N C 0.853 176.206 175.510 -0.263 0.000 1.014 303 N CA 1.859 54.587 53.050 -0.536 0.000 0.735 303 N CB -1.151 36.923 38.487 -0.687 0.000 0.924 303 N HN 1.404 nan 8.380 nan 0.000 0.540 304 G N -3.061 105.611 108.800 -0.213 0.000 2.176 304 G HA2 -0.304 3.623 3.960 -0.055 0.000 0.253 304 G HA3 -0.304 3.623 3.960 -0.055 0.000 0.253 304 G C -0.127 174.655 174.900 -0.197 0.000 0.979 304 G CA 0.602 45.590 45.100 -0.186 0.000 0.641 304 G HN 0.552 nan 8.290 nan 0.000 0.530 305 K N -0.815 119.486 120.400 -0.165 0.000 2.422 305 K HA 0.634 4.921 4.320 -0.055 0.000 0.251 305 K C -0.592 175.952 176.600 -0.093 0.000 0.933 305 K CA -1.020 55.191 56.287 -0.127 0.000 0.798 305 K CB 1.429 33.923 32.500 -0.011 0.000 1.238 305 K HN 0.311 nan 8.250 nan 0.000 0.428 306 Y N 0.191 120.535 120.300 0.074 0.000 2.480 306 Y HA 0.306 4.829 4.550 -0.045 0.000 0.338 306 Y C 0.727 176.674 175.900 0.078 0.000 1.220 306 Y CA -0.341 57.809 58.100 0.082 0.000 1.430 306 Y CB 0.683 39.184 38.460 0.068 0.000 1.311 306 Y HN 0.240 nan 8.280 nan 0.000 0.575 307 V N 2.109 122.193 119.914 0.283 0.000 2.555 307 V HA 0.617 4.704 4.120 -0.055 0.000 0.302 307 V C -0.174 175.990 176.094 0.117 0.000 1.038 307 V CA -1.429 60.971 62.300 0.166 0.000 0.887 307 V CB 1.269 33.177 31.823 0.142 0.000 0.991 307 V HN 0.657 nan 8.190 nan 0.000 0.434 308 K N 5.293 125.736 120.400 0.072 0.000 2.268 308 K HA 0.673 4.960 4.320 -0.055 0.000 0.276 308 K C -0.473 176.127 176.600 0.001 0.000 1.080 308 K CA -0.351 55.953 56.287 0.029 0.000 0.910 308 K CB 0.226 32.739 32.500 0.021 0.000 1.163 308 K HN 0.692 nan 8.250 nan 0.000 0.465 309 L N 2.757 123.960 121.223 -0.033 0.000 2.473 309 L HA 0.131 4.438 4.340 -0.055 0.000 0.268 309 L C -1.088 175.696 176.870 -0.143 0.000 1.215 309 L CA -1.728 53.050 54.840 -0.104 0.000 0.823 309 L CB 1.097 43.030 42.059 -0.209 0.000 1.099 309 L HN 0.474 nan 8.230 nan 0.000 0.483 310 P HA -0.178 nan 4.420 nan 0.000 0.218 310 P C 1.324 178.525 177.300 -0.164 0.000 1.146 310 P CA 1.335 64.365 63.100 -0.118 0.000 0.813 310 P CB 0.031 31.699 31.700 -0.053 0.000 0.778 311 I N -6.755 113.630 120.570 -0.309 0.000 3.684 311 I HA 0.173 4.309 4.170 -0.055 0.000 0.304 311 I C 0.816 176.848 176.117 -0.142 0.000 1.278 311 I CA 0.205 61.367 61.300 -0.232 0.000 1.272 311 I CB -0.477 37.326 38.000 -0.328 0.000 1.029 311 I HN -0.185 nan 8.210 nan 0.000 0.458 312 M N 2.380 121.904 119.600 -0.126 0.000 2.359 312 M HA 0.234 4.680 4.480 -0.055 0.000 0.322 312 M C 0.027 176.293 176.300 -0.057 0.000 1.166 312 M CA -0.605 54.647 55.300 -0.081 0.000 1.067 312 M CB 1.023 33.581 32.600 -0.070 0.000 1.523 312 M HN 0.202 nan 8.290 nan 0.000 0.467 313 D N 1.297 121.667 120.400 -0.050 0.000 2.469 313 D HA 0.291 4.898 4.640 -0.055 0.000 0.278 313 D C 1.015 177.293 176.300 -0.036 0.000 1.231 313 D CA -0.247 53.729 54.000 -0.040 0.000 1.075 313 D CB 0.071 40.848 40.800 -0.039 0.000 1.121 313 D HN 0.501 nan 8.370 nan 0.000 0.571 314 K N -0.468 119.914 120.400 -0.030 0.000 2.211 314 K HA -0.158 4.129 4.320 -0.055 0.000 0.204 314 K C 1.574 178.155 176.600 -0.031 0.000 1.047 314 K CA 1.808 58.081 56.287 -0.023 0.000 0.935 314 K CB -1.419 31.069 32.500 -0.019 0.000 0.728 314 K HN 0.632 nan 8.250 nan 0.000 0.452 315 N N 0.694 119.363 118.700 -0.052 0.000 2.295 315 N HA 0.044 4.751 4.740 -0.055 0.000 0.221 315 N C -0.776 174.662 175.510 -0.121 0.000 1.129 315 N CA -0.151 52.851 53.050 -0.079 0.000 0.836 315 N CB 0.394 38.822 38.487 -0.098 0.000 1.040 315 N HN 0.330 nan 8.380 nan 0.000 0.494 316 N N 0.809 119.460 118.700 -0.082 0.000 2.725 316 N HA -0.159 4.547 4.740 -0.055 0.000 0.251 316 N C -1.092 174.337 175.510 -0.135 0.000 1.031 316 N CA 1.230 54.229 53.050 -0.084 0.000 0.720 316 N CB -1.484 36.966 38.487 -0.061 0.000 0.930 316 N HN 0.477 nan 8.380 nan 0.000 0.543 317 S N -1.758 113.878 115.700 -0.106 0.000 2.564 317 S HA 0.844 5.281 4.470 -0.055 0.000 0.274 317 S C -0.024 174.544 174.600 -0.054 0.000 1.124 317 S CA -0.320 57.824 58.200 -0.094 0.000 0.869 317 S CB 3.036 66.156 63.200 -0.132 0.000 1.105 317 S HN 0.685 nan 8.310 nan 0.000 0.472 318 C N 0.250 119.536 119.300 -0.023 0.000 3.241 318 C HA 0.934 5.360 4.460 -0.055 0.000 0.312 318 C C 0.332 175.338 174.990 0.028 0.000 1.350 318 C CA -0.327 58.685 59.018 -0.010 0.000 1.415 318 C CB 0.810 28.533 27.740 -0.028 0.000 1.770 318 C HN 1.358 nan 8.230 nan 0.000 0.466 319 S N 0.785 116.506 115.700 0.036 0.000 2.593 319 S HA 0.303 4.740 4.470 -0.055 0.000 0.269 319 S C 0.713 175.363 174.600 0.083 0.000 1.334 319 S CA -0.150 58.093 58.200 0.070 0.000 1.015 319 S CB 0.688 63.927 63.200 0.065 0.000 0.912 319 S HN 1.436 nan 8.310 nan 0.000 0.541 320 L N 1.156 122.447 121.223 0.113 0.000 2.083 320 L HA -0.025 4.282 4.340 -0.055 0.000 0.209 320 L C 1.725 178.634 176.870 0.064 0.000 1.083 320 L CA 1.972 56.865 54.840 0.088 0.000 0.752 320 L CB -1.227 40.876 42.059 0.074 0.000 0.899 320 L HN 0.773 nan 8.230 nan 0.000 0.433 321 D N 0.131 120.569 120.400 0.064 0.000 2.104 321 D HA -0.210 4.396 4.640 -0.055 0.000 0.194 321 D C 2.214 178.549 176.300 0.058 0.000 0.994 321 D CA 1.669 55.699 54.000 0.051 0.000 0.830 321 D CB -0.321 40.509 40.800 0.050 0.000 0.959 321 D HN 0.504 nan 8.370 nan 0.000 0.452 322 A N 0.952 123.807 122.820 0.059 0.000 1.902 322 A HA -0.130 4.157 4.320 -0.055 0.000 0.217 322 A C 2.308 179.950 177.584 0.096 0.000 1.181 322 A CA 0.888 52.962 52.037 0.061 0.000 0.623 322 A CB -0.838 18.181 19.000 0.031 0.000 0.818 322 A HN 0.263 nan 8.150 nan 0.000 0.443 323 L N -0.369 120.911 121.223 0.094 0.000 2.046 323 L HA -0.213 4.093 4.340 -0.055 0.000 0.208 323 L C 2.232 179.200 176.870 0.164 0.000 1.077 323 L CA 1.623 56.549 54.840 0.143 0.000 0.747 323 L CB -0.508 41.620 42.059 0.116 0.000 0.896 323 L HN 0.416 nan 8.230 nan 0.000 0.432 324 N N 0.683 119.445 118.700 0.104 0.000 2.069 324 N HA -0.224 4.483 4.740 -0.055 0.000 0.191 324 N C 1.973 177.533 175.510 0.084 0.000 1.031 324 N CA 2.223 55.319 53.050 0.078 0.000 0.852 324 N CB -0.395 38.118 38.487 0.043 0.000 1.018 324 N HN 0.360 nan 8.380 nan 0.000 0.423 325 K N 0.800 121.256 120.400 0.092 0.000 2.057 325 K HA -0.160 4.127 4.320 -0.055 0.000 0.207 325 K C 2.059 178.732 176.600 0.122 0.000 1.049 325 K CA 1.430 57.769 56.287 0.086 0.000 0.931 325 K CB -1.490 31.056 32.500 0.078 0.000 0.714 325 K HN 0.312 nan 8.250 nan 0.000 0.440 326 Y N 0.300 120.617 120.300 0.028 0.000 2.128 326 Y HA -0.210 4.306 4.550 -0.056 0.000 0.284 326 Y C 2.458 178.386 175.900 0.047 0.000 1.154 326 Y CA 2.581 60.702 58.100 0.034 0.000 1.149 326 Y CB -0.339 38.145 38.460 0.039 0.000 0.976 326 Y HN 0.285 nan 8.280 nan 0.000 0.505 327 M N 0.680 120.305 119.600 0.042 0.000 2.117 327 M HA -0.155 4.291 4.480 -0.055 0.000 0.262 327 M C 2.351 178.639 176.300 -0.020 0.000 1.065 327 M CA 2.547 57.831 55.300 -0.026 0.000 1.114 327 M CB -1.105 31.530 32.600 0.059 0.000 1.361 327 M HN 0.416 nan 8.290 nan 0.000 0.408 328 Q N -0.437 119.367 119.800 0.006 0.000 2.096 328 Q HA -0.181 4.126 4.340 -0.055 0.000 0.204 328 Q C 2.210 178.188 176.000 -0.036 0.000 0.982 328 Q CA 2.724 58.528 55.803 0.001 0.000 0.850 328 Q CB -1.945 26.799 28.738 0.010 0.000 0.901 328 Q HN 0.880 nan 8.270 nan 0.000 0.422 329 S N -0.067 115.596 115.700 -0.063 0.000 2.368 329 S HA -0.086 4.351 4.470 -0.055 0.000 0.224 329 S C 2.116 176.620 174.600 -0.161 0.000 1.029 329 S CA 1.214 59.353 58.200 -0.101 0.000 0.988 329 S CB -0.500 62.651 63.200 -0.082 0.000 0.838 329 S HN 0.651 nan 8.310 nan 0.000 0.462 330 I N 2.774 123.236 120.570 -0.179 0.000 2.151 330 I HA -0.244 3.893 4.170 -0.055 0.000 0.243 330 I C 2.548 178.611 176.117 -0.091 0.000 1.080 330 I CA 1.443 62.672 61.300 -0.119 0.000 1.339 330 I CB -0.690 37.275 38.000 -0.060 0.000 1.039 330 I HN 0.321 nan 8.210 nan 0.000 0.409 331 N N 0.943 119.635 118.700 -0.014 0.000 2.043 331 N HA -0.206 4.500 4.740 -0.055 0.000 0.193 331 N C 1.750 177.193 175.510 -0.113 0.000 1.037 331 N CA 1.547 54.602 53.050 0.009 0.000 0.851 331 N CB -0.401 38.143 38.487 0.095 0.000 1.027 331 N HN 0.456 nan 8.380 nan 0.000 0.422 332 E N 0.718 120.849 120.200 -0.116 0.000 2.153 332 E HA -0.160 4.156 4.350 -0.055 0.000 0.194 332 E C 1.855 178.307 176.600 -0.247 0.000 0.988 332 E CA 0.813 57.130 56.400 -0.139 0.000 0.811 332 E CB -0.017 29.619 29.700 -0.107 0.000 0.746 332 E HN 0.353 nan 8.360 nan 0.000 0.466 333 K N -0.141 120.029 120.400 -0.384 0.000 2.097 333 K HA -0.088 4.199 4.320 -0.055 0.000 0.206 333 K C -0.037 175.992 176.600 -0.952 0.000 1.049 333 K CA 0.852 56.724 56.287 -0.692 0.000 0.933 333 K CB 0.182 32.140 32.500 -0.904 0.000 0.717 333 K HN -0.083 nan 8.250 nan 0.000 0.442 334 F N 0.000 119.687 119.950 -0.438 0.000 2.286 334 F HA 0.000 4.494 4.527 -0.055 0.000 0.279 334 F CA 0.000 57.686 58.000 -0.524 0.000 1.383 334 F CB 0.000 38.378 39.000 -1.037 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574