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 1w06_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.207 63.200 0.012 0.000 0.593 4 V N 3.143 123.067 119.914 0.017 0.000 2.716 4 V HA 0.422 4.543 4.120 0.001 0.000 0.284 4 V C 0.063 176.168 176.094 0.019 0.000 1.129 4 V CA -0.465 61.850 62.300 0.025 0.000 0.926 4 V CB 1.832 33.673 31.823 0.031 0.000 1.051 4 V HN 0.689 nan 8.190 nan 0.000 0.458 5 S N 4.264 119.976 115.700 0.019 0.000 2.652 5 S HA 0.600 5.071 4.470 0.001 0.000 0.270 5 S C -0.146 174.462 174.600 0.013 0.000 1.243 5 S CA -0.733 57.475 58.200 0.013 0.000 0.999 5 S CB 1.373 64.580 63.200 0.012 0.000 0.973 5 S HN 0.822 nan 8.310 nan 0.000 0.544 6 K N 0.340 120.746 120.400 0.010 0.000 2.218 6 K HA 0.573 4.894 4.320 0.001 0.000 0.276 6 K C -0.077 176.530 176.600 0.011 0.000 1.022 6 K CA -0.591 55.701 56.287 0.009 0.000 0.946 6 K CB 0.878 33.384 32.500 0.009 0.000 1.000 6 K HN 0.703 nan 8.250 nan 0.000 0.468 7 A N 2.830 125.654 122.820 0.007 0.000 2.351 7 A HA 0.116 4.437 4.320 0.001 0.000 0.257 7 A C -0.303 177.297 177.584 0.027 0.000 1.087 7 A CA -0.634 51.409 52.037 0.011 0.000 0.798 7 A CB -0.039 18.958 19.000 -0.006 0.000 1.033 7 A HN 0.966 nan 8.150 nan 0.000 0.488 8 N N 0.534 119.257 118.700 0.037 0.000 2.402 8 N HA 0.393 5.134 4.740 0.001 0.000 0.252 8 N C -1.241 174.316 175.510 0.079 0.000 1.118 8 N CA -0.131 52.949 53.050 0.051 0.000 0.945 8 N CB 0.309 38.820 38.487 0.039 0.000 1.147 8 N HN 0.296 nan 8.380 nan 0.000 0.495 9 V N 5.686 125.661 119.914 0.102 0.000 2.340 9 V HA 0.339 4.460 4.120 0.001 0.000 0.277 9 V C -2.055 174.157 176.094 0.195 0.000 1.017 9 V CA -1.508 60.883 62.300 0.152 0.000 0.820 9 V CB 0.988 32.893 31.823 0.137 0.000 1.028 9 V HN 0.638 nan 8.190 nan 0.000 0.436 10 P HA 0.276 nan 4.420 nan 0.000 0.272 10 P C -0.587 176.863 177.300 0.249 0.000 1.223 10 P CA -0.300 62.898 63.100 0.164 0.000 0.784 10 P CB 0.817 32.573 31.700 0.093 0.000 0.923 11 K N 2.296 122.816 120.400 0.200 0.000 2.234 11 K HA 0.483 4.804 4.320 0.001 0.000 0.277 11 K C -0.215 176.486 176.600 0.169 0.000 1.038 11 K CA -0.376 56.050 56.287 0.231 0.000 0.888 11 K CB 0.697 33.289 32.500 0.153 0.000 1.091 11 K HN 0.420 nan 8.250 nan 0.000 0.467 12 I N 2.169 122.867 120.570 0.214 0.000 2.406 12 I HA 0.067 4.238 4.170 0.001 0.000 0.290 12 I C -0.209 175.997 176.117 0.148 0.000 0.999 12 I CA -0.880 60.484 61.300 0.107 0.000 1.124 12 I CB 1.587 39.566 38.000 -0.035 0.000 1.289 12 I HN 0.530 nan 8.210 nan 0.000 0.441 13 D N 6.283 126.740 120.400 0.095 0.000 2.338 13 D HA 0.074 4.715 4.640 0.001 0.000 0.255 13 D C 0.814 177.181 176.300 0.111 0.000 1.237 13 D CA -0.174 53.890 54.000 0.107 0.000 0.883 13 D CB 1.451 42.294 40.800 0.071 0.000 1.087 13 D HN 0.378 nan 8.370 nan 0.000 0.485 14 V N 1.832 121.849 119.914 0.172 0.000 3.647 14 V HA 0.008 4.129 4.120 0.001 0.000 0.279 14 V C 1.931 178.159 176.094 0.222 0.000 1.314 14 V CA 0.740 63.141 62.300 0.169 0.000 1.125 14 V CB -0.632 31.322 31.823 0.218 0.000 0.907 14 V HN 0.501 nan 8.190 nan 0.000 0.434 15 S N 1.689 117.535 115.700 0.244 0.000 2.387 15 S HA -0.100 4.371 4.470 0.001 0.000 0.230 15 S C 0.043 174.805 174.600 0.271 0.000 1.035 15 S CA 1.816 60.200 58.200 0.307 0.000 1.014 15 S CB -2.028 61.268 63.200 0.160 0.000 0.836 15 S HN 0.588 nan 8.310 nan 0.000 0.466 16 P HA 0.052 nan 4.420 nan 0.000 0.222 16 P C 1.231 178.581 177.300 0.083 0.000 1.147 16 P CA 0.714 63.876 63.100 0.104 0.000 0.790 16 P CB -0.242 31.492 31.700 0.057 0.000 0.780 17 L N -2.906 118.338 121.223 0.035 0.000 2.456 17 L HA -0.064 4.276 4.340 0.001 0.000 0.224 17 L C 1.544 178.306 176.870 -0.180 0.000 1.148 17 L CA 0.974 55.755 54.840 -0.098 0.000 0.825 17 L CB -0.699 41.250 42.059 -0.184 0.000 0.937 17 L HN -0.034 nan 8.230 nan 0.000 0.450 18 F N -0.496 119.487 119.950 0.056 0.000 2.765 18 F HA 0.194 4.723 4.527 0.004 0.000 0.302 18 F C 1.609 177.437 175.800 0.046 0.000 1.111 18 F CA -0.069 57.964 58.000 0.056 0.000 1.359 18 F CB 0.113 39.147 39.000 0.056 0.000 1.097 18 F HN -0.030 nan 8.300 nan 0.000 0.577 19 G N -0.962 107.944 108.800 0.177 0.000 3.119 19 G HA2 0.245 4.206 3.960 0.001 0.000 0.206 19 G HA3 0.245 4.206 3.960 0.001 0.000 0.206 19 G C -0.430 174.515 174.900 0.075 0.000 1.313 19 G CA -0.331 44.841 45.100 0.120 0.000 1.010 19 G HN -0.058 nan 8.290 nan 0.000 0.578 20 D N -0.363 120.072 120.400 0.059 0.000 2.535 20 D HA 0.122 4.762 4.640 0.001 0.000 0.229 20 D C -0.518 175.802 176.300 0.033 0.000 1.238 20 D CA -0.094 53.931 54.000 0.042 0.000 0.824 20 D CB 0.995 41.818 40.800 0.038 0.000 1.045 20 D HN 0.228 nan 8.370 nan 0.000 0.500 21 D N 1.650 122.071 120.400 0.034 0.000 2.422 21 D HA 0.031 4.672 4.640 0.001 0.000 0.227 21 D C 1.381 177.694 176.300 0.021 0.000 1.190 21 D CA -0.105 53.911 54.000 0.026 0.000 0.905 21 D CB 0.863 41.679 40.800 0.028 0.000 1.034 21 D HN -0.213 nan 8.370 nan 0.000 0.507 22 Q N 2.637 122.447 119.800 0.016 0.000 2.124 22 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 22 Q C 1.817 177.821 176.000 0.008 0.000 0.977 22 Q CA 1.381 57.191 55.803 0.012 0.000 0.850 22 Q CB -0.511 28.232 28.738 0.009 0.000 0.901 22 Q HN 0.622 nan 8.270 nan 0.000 0.429 23 A N 1.023 123.847 122.820 0.007 0.000 1.930 23 A HA -0.020 4.301 4.320 0.001 0.000 0.217 23 A C 2.325 179.912 177.584 0.004 0.000 1.175 23 A CA 1.763 53.802 52.037 0.004 0.000 0.627 23 A CB -0.584 18.418 19.000 0.004 0.000 0.815 23 A HN 0.355 nan 8.150 nan 0.000 0.443 24 A N 0.025 122.850 122.820 0.009 0.000 1.898 24 A HA -0.125 4.196 4.320 0.001 0.000 0.216 24 A C 2.069 179.656 177.584 0.005 0.000 1.181 24 A CA 1.727 53.770 52.037 0.010 0.000 0.620 24 A CB -0.397 18.615 19.000 0.019 0.000 0.819 24 A HN 0.541 nan 8.150 nan 0.000 0.442 25 K N -0.731 119.673 120.400 0.007 0.000 2.063 25 K HA -0.103 4.217 4.320 0.001 0.000 0.208 25 K C 2.027 178.621 176.600 -0.010 0.000 1.048 25 K CA 1.572 57.859 56.287 -0.000 0.000 0.928 25 K CB -0.269 32.234 32.500 0.005 0.000 0.713 25 K HN 0.350 nan 8.250 nan 0.000 0.442 26 M N 0.617 120.213 119.600 -0.006 0.000 2.159 26 M HA -0.129 4.351 4.480 0.001 0.000 0.263 26 M C 1.934 178.223 176.300 -0.019 0.000 1.063 26 M CA 1.620 56.914 55.300 -0.010 0.000 1.110 26 M CB -0.761 31.836 32.600 -0.006 0.000 1.374 26 M HN 0.129 nan 8.290 nan 0.000 0.411 27 R N -0.526 119.963 120.500 -0.018 0.000 2.115 27 R HA -0.051 4.289 4.340 0.001 0.000 0.230 27 R C 2.235 178.508 176.300 -0.045 0.000 1.111 27 R CA 0.930 57.015 56.100 -0.025 0.000 0.976 27 R CB -0.399 29.892 30.300 -0.015 0.000 0.870 27 R HN 0.220 nan 8.270 nan 0.000 0.445 28 V N 0.996 120.881 119.914 -0.048 0.000 2.307 28 V HA -0.199 3.921 4.120 0.001 0.000 0.245 28 V C 2.478 178.493 176.094 -0.132 0.000 1.045 28 V CA 1.884 64.134 62.300 -0.083 0.000 1.024 28 V CB -0.697 31.089 31.823 -0.062 0.000 0.651 28 V HN 0.362 nan 8.190 nan 0.000 0.449 29 A N -0.495 122.269 122.820 -0.092 0.000 1.940 29 A HA -0.313 4.008 4.320 0.001 0.000 0.219 29 A C 2.262 179.789 177.584 -0.096 0.000 1.176 29 A CA 2.110 54.091 52.037 -0.094 0.000 0.631 29 A CB -0.591 18.393 19.000 -0.027 0.000 0.814 29 A HN 0.523 nan 8.150 nan 0.000 0.446 30 Q N -0.124 119.635 119.800 -0.068 0.000 2.096 30 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 30 Q C 2.109 178.044 176.000 -0.107 0.000 0.982 30 Q CA 2.288 58.058 55.803 -0.055 0.000 0.850 30 Q CB -0.316 28.401 28.738 -0.035 0.000 0.901 30 Q HN 0.834 nan 8.270 nan 0.000 0.422 31 Q N -0.168 119.540 119.800 -0.153 0.000 2.124 31 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 31 Q C 2.294 178.081 176.000 -0.356 0.000 0.977 31 Q CA 1.387 57.062 55.803 -0.213 0.000 0.850 31 Q CB -0.072 28.544 28.738 -0.204 0.000 0.901 31 Q HN 0.421 nan 8.270 nan 0.000 0.429 32 I N 0.779 121.071 120.570 -0.464 0.000 2.226 32 I HA -0.270 3.901 4.170 0.001 0.000 0.245 32 I C 2.053 177.886 176.117 -0.473 0.000 1.100 32 I CA 1.387 62.275 61.300 -0.687 0.000 1.374 32 I CB -0.262 37.288 38.000 -0.750 0.000 1.057 32 I HN 0.233 nan 8.210 nan 0.000 0.413 33 D N 0.983 121.228 120.400 -0.259 0.000 2.104 33 D HA -0.212 4.429 4.640 0.001 0.000 0.194 33 D C 2.170 178.369 176.300 -0.168 0.000 0.994 33 D CA 1.703 55.635 54.000 -0.113 0.000 0.830 33 D CB 0.073 40.930 40.800 0.094 0.000 0.959 33 D HN 0.309 nan 8.370 nan 0.000 0.452 34 A N 0.438 123.171 122.820 -0.144 0.000 1.877 34 A HA 0.031 4.352 4.320 0.001 0.000 0.216 34 A C 2.405 179.906 177.584 -0.137 0.000 1.186 34 A CA 2.271 54.241 52.037 -0.112 0.000 0.620 34 A CB -1.211 17.738 19.000 -0.085 0.000 0.822 34 A HN 0.347 nan 8.150 nan 0.000 0.443 35 A N -0.597 122.117 122.820 -0.177 0.000 1.902 35 A HA -0.077 4.243 4.320 0.001 0.000 0.217 35 A C 2.416 179.920 177.584 -0.133 0.000 1.181 35 A CA 2.109 54.078 52.037 -0.114 0.000 0.623 35 A CB -0.834 18.105 19.000 -0.101 0.000 0.818 35 A HN 0.457 nan 8.150 nan 0.000 0.443 36 S N -0.657 114.872 115.700 -0.285 0.000 2.423 36 S HA -0.084 4.387 4.470 0.001 0.000 0.231 36 S C 1.896 176.309 174.600 -0.312 0.000 1.014 36 S CA 1.204 59.160 58.200 -0.407 0.000 0.965 36 S CB -0.203 62.384 63.200 -1.021 0.000 0.785 36 S HN 0.614 nan 8.310 nan 0.000 0.495 37 R N 0.409 120.756 120.500 -0.254 0.000 2.276 37 R HA 0.138 4.479 4.340 0.001 0.000 0.196 37 R C 1.219 177.461 176.300 -0.096 0.000 0.961 37 R CA 0.553 56.551 56.100 -0.171 0.000 1.024 37 R CB 0.088 30.292 30.300 -0.160 0.000 0.940 37 R HN 0.297 nan 8.270 nan 0.000 0.480 38 D N -0.678 119.676 120.400 -0.078 0.000 2.825 38 D HA -0.046 4.595 4.640 0.001 0.000 0.249 38 D C 1.630 177.922 176.300 -0.014 0.000 1.286 38 D CA 1.301 55.280 54.000 -0.035 0.000 1.168 38 D CB -0.199 40.589 40.800 -0.020 0.000 0.926 38 D HN -0.043 nan 8.370 nan 0.000 0.216 39 T N -2.961 111.607 114.554 0.024 0.000 3.023 39 T HA 0.250 4.601 4.350 0.001 0.000 0.266 39 T C 1.587 176.335 174.700 0.081 0.000 1.093 39 T CA 1.349 63.495 62.100 0.077 0.000 1.129 39 T CB -0.027 68.927 68.868 0.144 0.000 0.899 39 T HN 0.605 nan 8.240 nan 0.000 0.491 40 G N 0.347 109.145 108.800 -0.003 0.000 2.176 40 G HA2 -0.134 3.827 3.960 0.001 0.000 0.232 40 G HA3 -0.134 3.827 3.960 0.001 0.000 0.232 40 G C -0.123 174.594 174.900 -0.304 0.000 0.986 40 G CA -0.141 44.867 45.100 -0.155 0.000 0.643 40 G HN 0.557 nan 8.290 nan 0.000 0.522 41 F N 0.279 120.216 119.950 -0.023 0.000 2.546 41 F HA 0.804 5.331 4.527 0.001 0.000 0.320 41 F C 0.163 175.990 175.800 0.045 0.000 1.076 41 F CA -1.080 56.874 58.000 -0.077 0.000 0.928 41 F CB 1.818 40.724 39.000 -0.158 0.000 1.189 41 F HN 0.245 nan 8.300 nan 0.000 0.465 42 F N -0.035 119.935 119.950 0.033 0.000 2.645 42 F HA 0.643 5.170 4.527 0.001 0.000 0.310 42 F C -2.187 173.585 175.800 -0.048 0.000 1.102 42 F CA -1.777 56.227 58.000 0.008 0.000 0.952 42 F CB 1.033 40.035 39.000 0.002 0.000 1.326 42 F HN 0.325 nan 8.300 nan 0.000 0.456 43 Y N 1.846 122.289 120.300 0.238 0.000 2.326 43 Y HA 0.640 5.191 4.550 0.002 0.000 0.337 43 Y C 0.360 176.456 175.900 0.326 0.000 1.023 43 Y CA -0.710 57.488 58.100 0.164 0.000 1.143 43 Y CB 1.740 40.285 38.460 0.141 0.000 1.183 43 Y HN 0.944 nan 8.280 nan 0.000 0.485 44 A N 4.492 127.568 122.820 0.426 0.000 2.302 44 A HA 0.590 4.911 4.320 0.001 0.000 0.295 44 A C -0.376 177.520 177.584 0.519 0.000 1.235 44 A CA -0.474 51.851 52.037 0.479 0.000 0.876 44 A CB -0.365 18.872 19.000 0.395 0.000 1.133 44 A HN 0.642 nan 8.150 nan 0.000 0.533 45 V N 0.761 120.912 119.914 0.396 0.000 3.019 45 V HA 0.613 4.733 4.120 0.001 0.000 0.317 45 V C 0.216 176.411 176.094 0.168 0.000 1.094 45 V CA -1.058 61.411 62.300 0.282 0.000 1.000 45 V CB 1.448 33.376 31.823 0.174 0.000 1.060 45 V HN 0.910 nan 8.190 nan 0.000 0.443 46 N N 1.076 119.764 118.700 -0.021 0.000 2.738 46 N HA -0.221 4.519 4.740 0.001 0.000 0.249 46 N C 0.501 176.017 175.510 0.011 0.000 1.047 46 N CA 1.381 54.399 53.050 -0.053 0.000 0.707 46 N CB -1.250 37.257 38.487 0.033 0.000 0.937 46 N HN 1.228 nan 8.380 nan 0.000 0.545 47 H N -2.665 116.519 119.070 0.189 0.000 2.563 47 H HA 0.384 4.940 4.556 0.001 0.000 0.264 47 H C 1.700 177.071 175.328 0.072 0.000 0.957 47 H CA 0.891 57.076 56.048 0.228 0.000 1.173 47 H CB 0.087 30.024 29.762 0.292 0.000 1.420 47 H HN 0.329 nan 8.280 nan 0.000 0.551 48 G N 0.547 109.341 108.800 -0.010 0.000 2.179 48 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 48 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 48 G C 0.117 175.106 174.900 0.149 0.000 0.977 48 G CA 0.355 45.446 45.100 -0.016 0.000 0.641 48 G HN 0.447 nan 8.290 nan 0.000 0.533 49 I N 0.852 121.703 120.570 0.468 0.000 2.385 49 I HA 0.215 4.386 4.170 0.001 0.000 0.294 49 I C 0.302 176.620 176.117 0.335 0.000 0.988 49 I CA -0.895 60.632 61.300 0.377 0.000 1.265 49 I CB 1.342 39.583 38.000 0.402 0.000 1.388 49 I HN 0.041 nan 8.210 nan 0.000 0.480 50 N N 5.896 124.728 118.700 0.220 0.000 2.605 50 N HA 0.037 4.777 4.740 0.001 0.000 0.258 50 N C 0.784 176.365 175.510 0.117 0.000 1.156 50 N CA -0.200 52.945 53.050 0.158 0.000 1.008 50 N CB 0.755 39.319 38.487 0.130 0.000 1.354 50 N HN 0.531 nan 8.380 nan 0.000 0.509 51 V N 0.894 120.856 119.914 0.079 0.000 2.667 51 V HA -0.092 4.028 4.120 0.001 0.000 0.252 51 V C 2.131 178.090 176.094 -0.226 0.000 1.065 51 V CA 0.994 63.186 62.300 -0.180 0.000 1.083 51 V CB -0.506 31.135 31.823 -0.303 0.000 0.692 51 V HN 0.492 nan 8.190 nan 0.000 0.468 52 Q N 1.345 121.112 119.800 -0.055 0.000 2.084 52 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 52 Q C 2.495 178.466 176.000 -0.048 0.000 0.978 52 Q CA 2.307 58.092 55.803 -0.031 0.000 0.844 52 Q CB -0.188 28.557 28.738 0.012 0.000 0.898 52 Q HN 0.738 nan 8.270 nan 0.000 0.426 53 R N 0.026 120.514 120.500 -0.020 0.000 2.066 53 R HA -0.155 4.186 4.340 0.001 0.000 0.232 53 R C 2.575 178.825 176.300 -0.084 0.000 1.131 53 R CA 1.262 57.343 56.100 -0.032 0.000 0.955 53 R CB -0.405 29.926 30.300 0.051 0.000 0.851 53 R HN 0.282 nan 8.270 nan 0.000 0.432 54 L N 0.445 121.675 121.223 0.012 0.000 2.021 54 L HA -0.222 4.118 4.340 0.001 0.000 0.215 54 L C 2.278 179.066 176.870 -0.138 0.000 1.074 54 L CA 2.501 57.335 54.840 -0.011 0.000 0.760 54 L CB -0.958 40.958 42.059 -0.239 0.000 0.889 54 L HN 0.187 nan 8.230 nan 0.000 0.433 55 S N -1.534 114.059 115.700 -0.178 0.000 2.382 55 S HA -0.259 4.212 4.470 0.001 0.000 0.228 55 S C 2.018 176.608 174.600 -0.017 0.000 1.027 55 S CA 1.415 59.583 58.200 -0.053 0.000 0.991 55 S CB -0.363 62.851 63.200 0.022 0.000 0.823 55 S HN 0.711 nan 8.310 nan 0.000 0.469 56 Q N 1.241 121.004 119.800 -0.061 0.000 2.046 56 Q HA -0.022 4.319 4.340 0.001 0.000 0.200 56 Q C 2.019 177.965 176.000 -0.091 0.000 0.975 56 Q CA 1.648 57.416 55.803 -0.059 0.000 0.836 56 Q CB -0.247 28.448 28.738 -0.071 0.000 0.896 56 Q HN 0.274 nan 8.270 nan 0.000 0.428 57 K N -0.451 119.818 120.400 -0.219 0.000 2.057 57 K HA -0.054 4.267 4.320 0.001 0.000 0.207 57 K C 2.164 178.746 176.600 -0.030 0.000 1.049 57 K CA 1.700 57.822 56.287 -0.274 0.000 0.931 57 K CB -0.743 31.207 32.500 -0.915 0.000 0.714 57 K HN 0.290 nan 8.250 nan 0.000 0.440 58 T N 1.489 116.046 114.554 0.004 0.000 2.777 58 T HA -0.115 4.236 4.350 0.001 0.000 0.266 58 T C 1.924 176.660 174.700 0.060 0.000 1.040 58 T CA 1.358 63.504 62.100 0.076 0.000 1.141 58 T CB -0.006 68.908 68.868 0.077 0.000 0.868 58 T HN 0.295 nan 8.240 nan 0.000 0.444 59 K N 1.118 121.575 120.400 0.094 0.000 2.032 59 K HA -0.179 4.142 4.320 0.001 0.000 0.209 59 K C 2.177 178.832 176.600 0.093 0.000 1.048 59 K CA 1.625 57.989 56.287 0.128 0.000 0.927 59 K CB -0.081 32.475 32.500 0.094 0.000 0.712 59 K HN 0.391 nan 8.250 nan 0.000 0.441 60 E N -0.345 119.892 120.200 0.062 0.000 2.085 60 E HA -0.214 4.137 4.350 0.001 0.000 0.194 60 E C 1.836 178.484 176.600 0.079 0.000 0.994 60 E CA 1.453 57.885 56.400 0.054 0.000 0.801 60 E CB -0.227 29.495 29.700 0.037 0.000 0.743 60 E HN 0.330 nan 8.360 nan 0.000 0.453 61 F N 1.293 121.181 119.950 -0.104 0.000 2.075 61 F HA -0.212 4.315 4.527 0.000 0.000 0.297 61 F C 2.267 177.991 175.800 -0.127 0.000 1.113 61 F CA 1.701 59.542 58.000 -0.265 0.000 1.218 61 F CB -0.323 38.312 39.000 -0.608 0.000 0.984 61 F HN 0.050 nan 8.300 nan 0.000 0.472 62 H N -0.341 118.598 119.070 -0.218 0.000 2.387 62 H HA -0.087 4.470 4.556 0.002 0.000 0.299 62 H C 2.151 177.346 175.328 -0.221 0.000 1.090 62 H CA 1.765 57.638 56.048 -0.292 0.000 1.332 62 H CB -0.333 29.412 29.762 -0.027 0.000 1.386 62 H HN 0.257 nan 8.280 nan 0.000 0.516 63 M N -0.006 119.600 119.600 0.011 0.000 2.558 63 M HA -0.001 4.480 4.480 0.001 0.000 0.255 63 M C 1.956 178.222 176.300 -0.058 0.000 1.113 63 M CA 0.674 55.964 55.300 -0.016 0.000 1.097 63 M CB -0.581 32.026 32.600 0.013 0.000 1.426 63 M HN 0.232 nan 8.290 nan 0.000 0.488 64 S N -0.985 114.668 115.700 -0.077 0.000 2.505 64 S HA 0.215 4.686 4.470 0.001 0.000 0.216 64 S C 0.787 175.352 174.600 -0.058 0.000 1.018 64 S CA -0.524 57.636 58.200 -0.066 0.000 0.911 64 S CB 0.019 63.184 63.200 -0.059 0.000 0.818 64 S HN 0.397 nan 8.310 nan 0.000 0.497 65 I N 4.038 124.518 120.570 -0.150 0.000 2.710 65 I HA 0.167 4.338 4.170 0.001 0.000 0.286 65 I C 0.414 176.408 176.117 -0.205 0.000 1.181 65 I CA 0.292 61.465 61.300 -0.212 0.000 1.430 65 I CB 1.011 38.653 38.000 -0.596 0.000 1.367 65 I HN 0.421 nan 8.210 nan 0.000 0.577 66 T N 3.818 118.277 114.554 -0.160 0.000 2.944 66 T HA 0.484 4.835 4.350 0.001 0.000 0.284 66 T C -1.937 172.647 174.700 -0.194 0.000 1.010 66 T CA -1.694 60.321 62.100 -0.142 0.000 1.025 66 T CB 1.398 70.222 68.868 -0.073 0.000 1.079 66 T HN 0.370 nan 8.240 nan 0.000 0.516 67 P HA -0.096 nan 4.420 nan 0.000 0.218 67 P C 1.398 178.635 177.300 -0.104 0.000 1.148 67 P CA 1.007 63.986 63.100 -0.202 0.000 0.822 67 P CB 0.110 31.752 31.700 -0.097 0.000 0.784 68 E N 0.532 120.740 120.200 0.014 0.000 2.051 68 E HA -0.226 4.125 4.350 0.001 0.000 0.192 68 E C 1.758 178.403 176.600 0.074 0.000 0.991 68 E CA 1.188 57.655 56.400 0.113 0.000 0.799 68 E CB -0.301 29.448 29.700 0.082 0.000 0.748 68 E HN 0.265 nan 8.360 nan 0.000 0.449 69 E N 0.497 120.684 120.200 -0.021 0.000 2.110 69 E HA -0.179 4.172 4.350 0.001 0.000 0.193 69 E C 2.149 178.680 176.600 -0.115 0.000 0.988 69 E CA 1.152 57.530 56.400 -0.036 0.000 0.804 69 E CB 0.019 29.683 29.700 -0.060 0.000 0.745 69 E HN 0.241 nan 8.360 nan 0.000 0.458 70 K N 0.135 120.343 120.400 -0.319 0.000 2.063 70 K HA -0.172 4.149 4.320 0.001 0.000 0.208 70 K C 1.852 178.342 176.600 -0.183 0.000 1.048 70 K CA 1.533 57.513 56.287 -0.512 0.000 0.928 70 K CB -0.229 31.777 32.500 -0.822 0.000 0.713 70 K HN 0.243 nan 8.250 nan 0.000 0.442 71 W N 1.724 123.000 121.300 -0.041 0.000 2.388 71 W HA -0.143 4.518 4.660 0.002 0.000 0.294 71 W C 1.666 178.252 176.519 0.111 0.000 1.212 71 W CA 0.301 57.660 57.345 0.024 0.000 1.271 71 W CB -0.037 29.422 29.460 -0.002 0.000 1.126 71 W HN 0.077 nan 8.180 nan 0.000 0.535 72 D N -0.139 120.462 120.400 0.335 0.000 2.269 72 D HA -0.066 4.574 4.640 0.001 0.000 0.208 72 D C 1.786 178.296 176.300 0.350 0.000 0.963 72 D CA 1.128 55.324 54.000 0.328 0.000 0.864 72 D CB -0.295 40.631 40.800 0.210 0.000 0.936 72 D HN 0.225 nan 8.370 nan 0.000 0.505 73 L N -0.039 121.355 121.223 0.286 0.000 2.640 73 L HA 0.317 4.658 4.340 0.001 0.000 0.230 73 L C 0.784 177.868 176.870 0.356 0.000 1.123 73 L CA -0.379 54.629 54.840 0.280 0.000 0.900 73 L CB 0.219 42.457 42.059 0.299 0.000 1.146 73 L HN -0.159 nan 8.230 nan 0.000 0.484 74 A N 1.535 124.617 122.820 0.435 0.000 2.462 74 A HA 0.360 4.681 4.320 0.001 0.000 0.243 74 A C 0.488 178.313 177.584 0.402 0.000 1.076 74 A CA -0.441 51.837 52.037 0.402 0.000 0.773 74 A CB 0.009 19.246 19.000 0.395 0.000 1.010 74 A HN 0.330 nan 8.150 nan 0.000 0.493 75 I N 0.056 120.764 120.570 0.231 0.000 3.060 75 I HA 0.206 4.377 4.170 0.001 0.000 0.285 75 I C 1.512 177.710 176.117 0.135 0.000 1.190 75 I CA -0.339 61.019 61.300 0.097 0.000 1.363 75 I CB 0.490 38.379 38.000 -0.186 0.000 1.396 75 I HN 0.932 nan 8.210 nan 0.000 0.607 76 R N 3.113 123.652 120.500 0.065 0.000 2.193 76 R HA -0.117 4.224 4.340 0.001 0.000 0.229 76 R C 1.771 178.050 176.300 -0.035 0.000 1.110 76 R CA 1.527 57.654 56.100 0.045 0.000 0.988 76 R CB -0.453 29.866 30.300 0.032 0.000 0.871 76 R HN 0.895 nan 8.270 nan 0.000 0.458 77 A N 0.191 122.928 122.820 -0.137 0.000 2.070 77 A HA -0.136 4.185 4.320 0.001 0.000 0.220 77 A C 1.064 178.394 177.584 -0.422 0.000 1.159 77 A CA 0.998 52.846 52.037 -0.316 0.000 0.656 77 A CB -0.384 18.323 19.000 -0.487 0.000 0.800 77 A HN 0.584 nan 8.150 nan 0.000 0.453 78 Y N -2.192 118.131 120.300 0.039 0.000 2.444 78 Y HA 0.269 4.820 4.550 0.002 0.000 0.252 78 Y C 0.630 176.659 175.900 0.214 0.000 1.091 78 Y CA -0.021 58.169 58.100 0.150 0.000 1.276 78 Y CB 0.633 39.187 38.460 0.156 0.000 1.170 78 Y HN 0.309 nan 8.280 nan 0.000 0.517 79 N N 0.426 119.257 118.700 0.217 0.000 2.571 79 N HA 0.142 4.883 4.740 0.001 0.000 0.286 79 N C -0.176 175.309 175.510 -0.040 0.000 1.138 79 N CA -0.210 52.875 53.050 0.057 0.000 0.859 79 N CB 1.167 39.639 38.487 -0.025 0.000 1.414 79 N HN 0.011 nan 8.380 nan 0.000 0.529 80 K N 1.308 121.675 120.400 -0.055 0.000 2.280 80 K HA -0.053 4.268 4.320 0.001 0.000 0.202 80 K C 0.510 177.086 176.600 -0.039 0.000 1.047 80 K CA 1.102 57.365 56.287 -0.041 0.000 0.942 80 K CB 0.361 32.834 32.500 -0.045 0.000 0.739 80 K HN 0.613 nan 8.250 nan 0.000 0.457 81 E N -0.280 119.860 120.200 -0.101 0.000 2.482 81 E HA -0.084 4.267 4.350 0.001 0.000 0.196 81 E C 0.035 176.703 176.600 0.113 0.000 1.047 81 E CA 0.513 56.886 56.400 -0.045 0.000 0.869 81 E CB 0.039 29.680 29.700 -0.098 0.000 0.836 81 E HN 0.480 nan 8.360 nan 0.000 0.520 82 H N 0.771 119.866 119.070 0.042 0.000 2.452 82 H HA 0.162 4.719 4.556 0.001 0.000 0.240 82 H C 0.889 176.234 175.328 0.028 0.000 1.498 82 H CA -0.638 55.438 56.048 0.047 0.000 1.142 82 H CB 0.484 30.290 29.762 0.073 0.000 1.599 82 H HN -0.010 nan 8.280 nan 0.000 0.527 83 Q N 0.429 120.305 119.800 0.127 0.000 2.224 83 Q HA -0.110 4.231 4.340 0.001 0.000 0.203 83 Q C 0.891 176.920 176.000 0.047 0.000 0.970 83 Q CA 0.973 56.815 55.803 0.065 0.000 0.865 83 Q CB 0.247 29.009 28.738 0.040 0.000 0.922 83 Q HN 0.657 nan 8.270 nan 0.000 0.445 84 D N 0.541 120.971 120.400 0.049 0.000 2.317 84 D HA -0.057 4.584 4.640 0.001 0.000 0.211 84 D C 0.105 176.418 176.300 0.022 0.000 0.966 84 D CA 0.490 54.506 54.000 0.026 0.000 0.876 84 D CB 0.140 40.952 40.800 0.019 0.000 0.927 84 D HN 0.316 nan 8.370 nan 0.000 0.519 85 Q N 0.842 120.664 119.800 0.036 0.000 2.553 85 Q HA 0.190 4.531 4.340 0.001 0.000 0.221 85 Q C 0.794 176.801 176.000 0.011 0.000 1.219 85 Q CA -0.281 55.537 55.803 0.025 0.000 0.955 85 Q CB 1.564 30.323 28.738 0.036 0.000 1.399 85 Q HN -0.025 nan 8.270 nan 0.000 0.551 86 V N 1.907 121.822 119.914 0.002 0.000 2.492 86 V HA -0.098 4.022 4.120 0.001 0.000 0.241 86 V C 1.790 177.879 176.094 -0.010 0.000 1.041 86 V CA 1.397 63.689 62.300 -0.014 0.000 1.057 86 V CB 0.046 31.864 31.823 -0.007 0.000 0.711 86 V HN 0.594 nan 8.190 nan 0.000 0.468 87 R N 0.101 120.617 120.500 0.028 0.000 2.121 87 R HA 0.404 4.745 4.340 0.001 0.000 0.206 87 R C 0.951 177.321 176.300 0.117 0.000 1.094 87 R CA 0.687 56.839 56.100 0.088 0.000 1.055 87 R CB 0.043 30.380 30.300 0.062 0.000 0.964 87 R HN 0.394 nan 8.270 nan 0.000 0.473 88 A N 1.070 123.912 122.820 0.037 0.000 2.301 88 A HA 0.638 4.959 4.320 0.001 0.000 0.298 88 A C 0.213 177.778 177.584 -0.031 0.000 1.185 88 A CA 0.338 52.353 52.037 -0.037 0.000 0.830 88 A CB 0.746 19.699 19.000 -0.077 0.000 1.112 88 A HN 0.432 nan 8.150 nan 0.000 0.508 89 G N 0.114 108.864 108.800 -0.082 0.000 2.302 89 G HA2 0.230 4.191 3.960 0.001 0.000 0.276 89 G HA3 0.230 4.191 3.960 0.001 0.000 0.276 89 G C -1.356 173.736 174.900 0.320 0.000 1.316 89 G CA -0.665 44.493 45.100 0.097 0.000 0.988 89 G HN 0.986 nan 8.290 nan 0.000 0.479 90 Y N 0.287 120.797 120.300 0.351 0.000 2.323 90 Y HA 0.679 5.229 4.550 0.000 0.000 0.331 90 Y C -0.574 175.477 175.900 0.252 0.000 1.092 90 Y CA -0.329 58.006 58.100 0.391 0.000 1.150 90 Y CB 1.207 39.819 38.460 0.253 0.000 1.200 90 Y HN 0.435 nan 8.280 nan 0.000 0.472 91 Y N 6.108 126.276 120.300 -0.220 0.000 2.491 91 Y HA 0.333 4.884 4.550 0.001 0.000 0.334 91 Y C -0.782 174.872 175.900 -0.409 0.000 0.969 91 Y CA -1.149 56.851 58.100 -0.167 0.000 1.241 91 Y CB 0.263 38.677 38.460 -0.078 0.000 1.105 91 Y HN 0.426 nan 8.280 nan 0.000 0.503 92 L N 2.449 123.224 121.223 -0.747 0.000 2.436 92 L HA 0.318 4.659 4.340 0.001 0.000 0.265 92 L C 0.808 177.459 176.870 -0.366 0.000 1.168 92 L CA 0.018 54.550 54.840 -0.514 0.000 0.815 92 L CB 0.680 42.272 42.059 -0.779 0.000 1.109 92 L HN 0.663 nan 8.230 nan 0.000 0.462 93 S N 1.971 117.559 115.700 -0.187 0.000 2.624 93 S HA 0.639 5.109 4.470 0.001 0.000 0.263 93 S C -0.182 174.359 174.600 -0.098 0.000 1.287 93 S CA -0.598 57.534 58.200 -0.113 0.000 0.990 93 S CB 0.595 63.735 63.200 -0.100 0.000 0.950 93 S HN 0.399 nan 8.310 nan 0.000 0.561 94 I N 1.596 122.146 120.570 -0.032 0.000 2.537 94 I HA 0.321 4.491 4.170 0.001 0.000 0.276 94 I C -2.700 173.406 176.117 -0.018 0.000 1.063 94 I CA -2.346 58.955 61.300 0.001 0.000 1.144 94 I CB 1.656 39.694 38.000 0.063 0.000 1.252 94 I HN 0.402 nan 8.210 nan 0.000 0.480 95 P HA 0.039 nan 4.420 nan 0.000 0.262 95 P C 1.021 178.298 177.300 -0.038 0.000 1.182 95 P CA 0.964 64.032 63.100 -0.053 0.000 0.761 95 P CB 0.630 32.301 31.700 -0.049 0.000 0.795 96 G N 2.584 111.348 108.800 -0.059 0.000 2.217 96 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 96 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 96 G C 1.002 175.886 174.900 -0.027 0.000 0.990 96 G CA 0.211 45.285 45.100 -0.043 0.000 0.627 96 G HN 0.509 nan 8.290 nan 0.000 0.522 97 K N -0.749 119.641 120.400 -0.017 0.000 2.567 97 K HA 0.228 4.549 4.320 0.001 0.000 0.199 97 K C 0.612 177.227 176.600 0.025 0.000 1.412 97 K CA 0.612 56.904 56.287 0.008 0.000 1.020 97 K CB 0.921 33.435 32.500 0.023 0.000 1.487 97 K HN 0.371 nan 8.250 nan 0.000 0.531 98 K N 0.777 121.189 120.400 0.020 0.000 2.578 98 K HA 0.475 4.796 4.320 0.001 0.000 0.250 98 K C -0.048 176.554 176.600 0.003 0.000 0.955 98 K CA -0.028 56.285 56.287 0.043 0.000 0.825 98 K CB 1.817 34.361 32.500 0.073 0.000 1.151 98 K HN -0.046 nan 8.250 nan 0.000 0.432 99 A N 4.098 126.930 122.820 0.020 0.000 1.903 99 A HA 0.052 4.372 4.320 0.001 0.000 0.213 99 A C 0.676 178.230 177.584 -0.049 0.000 1.185 99 A CA 0.477 52.490 52.037 -0.040 0.000 0.628 99 A CB 0.024 19.021 19.000 -0.005 0.000 0.830 99 A HN 0.448 nan 8.150 nan 0.000 0.446 100 V N 1.655 121.537 119.914 -0.054 0.000 2.843 100 V HA 0.322 4.442 4.120 0.001 0.000 0.305 100 V C -0.149 175.829 176.094 -0.192 0.000 1.065 100 V CA 0.151 62.311 62.300 -0.233 0.000 1.116 100 V CB 0.855 32.439 31.823 -0.398 0.000 0.968 100 V HN 0.717 nan 8.190 nan 0.000 0.487 101 E N 4.634 124.681 120.200 -0.255 0.000 2.408 101 E HA 0.798 5.149 4.350 0.001 0.000 0.275 101 E C -1.314 175.101 176.600 -0.308 0.000 0.935 101 E CA -0.795 55.470 56.400 -0.225 0.000 0.775 101 E CB 2.299 31.931 29.700 -0.112 0.000 1.277 101 E HN 0.733 nan 8.360 nan 0.000 0.455 102 S N 0.743 116.197 115.700 -0.410 0.000 2.615 102 S HA 0.668 5.138 4.470 0.001 0.000 0.269 102 S C -1.568 172.800 174.600 -0.387 0.000 1.161 102 S CA -1.005 57.011 58.200 -0.307 0.000 0.817 102 S CB 1.279 64.292 63.200 -0.311 0.000 1.131 102 S HN 0.577 nan 8.310 nan 0.000 0.467 103 F N 1.105 120.962 119.950 -0.156 0.000 2.536 103 F HA 0.707 5.235 4.527 0.002 0.000 0.322 103 F C -0.589 175.271 175.800 0.100 0.000 1.144 103 F CA -0.826 57.201 58.000 0.045 0.000 0.924 103 F CB 1.492 40.718 39.000 0.377 0.000 1.181 103 F HN 1.050 nan 8.300 nan 0.000 0.438 104 C N 8.130 127.136 119.300 -0.491 0.000 2.382 104 C HA 0.829 5.290 4.460 0.001 0.000 0.327 104 C C -1.162 173.510 174.990 -0.530 0.000 1.250 104 C CA -0.431 58.359 59.018 -0.380 0.000 1.707 104 C CB -0.378 27.253 27.740 -0.182 0.000 2.272 104 C HN 0.851 nan 8.230 nan 0.000 0.506 105 Y N 4.240 124.292 120.300 -0.413 0.000 2.581 105 Y HA 0.832 5.382 4.550 0.001 0.000 0.345 105 Y C -0.993 174.873 175.900 -0.058 0.000 1.036 105 Y CA -1.361 56.533 58.100 -0.343 0.000 1.042 105 Y CB 0.656 38.865 38.460 -0.418 0.000 1.289 105 Y HN 0.559 nan 8.280 nan 0.000 0.471 106 L N 0.984 122.228 121.223 0.035 0.000 2.391 106 L HA 0.410 4.751 4.340 0.001 0.000 0.266 106 L C 0.016 176.701 176.870 -0.308 0.000 1.035 106 L CA -1.552 53.286 54.840 -0.004 0.000 0.877 106 L CB 0.692 42.796 42.059 0.075 0.000 1.504 106 L HN 0.723 nan 8.230 nan 0.000 0.503 107 N N 1.413 119.754 118.700 -0.599 0.000 2.315 107 N HA -0.042 4.699 4.740 0.001 0.000 0.270 107 N C -1.956 173.117 175.510 -0.728 0.000 1.329 107 N CA -0.729 51.677 53.050 -1.073 0.000 0.860 107 N CB 1.051 38.721 38.487 -1.361 0.000 1.095 107 N HN 0.233 nan 8.380 nan 0.000 0.487 108 P HA -0.046 nan 4.420 nan 0.000 0.225 108 P C 0.458 177.762 177.300 0.007 0.000 1.148 108 P CA 0.865 63.871 63.100 -0.156 0.000 0.779 108 P CB 0.290 31.936 31.700 -0.090 0.000 0.780 109 N N -1.266 117.431 118.700 -0.004 0.000 2.515 109 N HA -0.024 4.716 4.740 0.001 0.000 0.185 109 N C -0.020 175.650 175.510 0.267 0.000 1.109 109 N CA 0.516 53.648 53.050 0.137 0.000 0.903 109 N CB -0.325 38.271 38.487 0.182 0.000 0.969 109 N HN 0.120 nan 8.380 nan 0.000 0.450 110 F N 2.066 122.016 119.950 0.001 0.000 2.619 110 F HA 0.132 4.660 4.527 0.002 0.000 0.350 110 F C 1.299 177.116 175.800 0.029 0.000 1.259 110 F CA -1.020 56.921 58.000 -0.099 0.000 1.204 110 F CB -1.215 37.710 39.000 -0.124 0.000 1.556 110 F HN -0.211 nan 8.300 nan 0.000 0.650 111 T N -0.746 113.973 114.554 0.275 0.000 2.912 111 T HA 0.360 4.711 4.350 0.001 0.000 0.280 111 T C -1.742 173.055 174.700 0.162 0.000 0.989 111 T CA -2.089 60.128 62.100 0.195 0.000 0.995 111 T CB 1.787 70.757 68.868 0.169 0.000 1.077 111 T HN 0.012 nan 8.240 nan 0.000 0.531 112 P HA -0.072 nan 4.420 nan 0.000 0.219 112 P C 0.889 178.237 177.300 0.079 0.000 1.146 112 P CA 1.036 64.187 63.100 0.084 0.000 0.808 112 P CB -0.085 31.656 31.700 0.068 0.000 0.779 113 D N -3.329 117.125 120.400 0.090 0.000 2.339 113 D HA -0.096 4.544 4.640 0.001 0.000 0.217 113 D C 0.642 176.991 176.300 0.082 0.000 1.050 113 D CA -0.019 54.022 54.000 0.068 0.000 0.856 113 D CB -1.270 39.558 40.800 0.046 0.000 0.922 113 D HN 0.208 nan 8.370 nan 0.000 0.518 114 H N 1.459 120.550 119.070 0.034 0.000 2.848 114 H HA 0.057 4.613 4.556 0.001 0.000 0.341 114 H C -1.576 173.734 175.328 -0.030 0.000 1.060 114 H CA -0.979 55.090 56.048 0.035 0.000 1.444 114 H CB 1.639 31.456 29.762 0.092 0.000 1.446 114 H HN -0.166 nan 8.280 nan 0.000 0.583 115 P HA -0.133 nan 4.420 nan 0.000 0.218 115 P C 1.424 178.708 177.300 -0.026 0.000 1.148 115 P CA 1.147 64.197 63.100 -0.084 0.000 0.822 115 P CB 0.344 31.951 31.700 -0.155 0.000 0.784 116 R N -1.074 119.494 120.500 0.113 0.000 2.153 116 R HA 0.063 4.404 4.340 0.001 0.000 0.218 116 R C 2.022 178.129 176.300 -0.321 0.000 1.072 116 R CA 0.782 56.716 56.100 -0.277 0.000 0.990 116 R CB -0.943 28.910 30.300 -0.746 0.000 0.889 116 R HN 0.263 nan 8.270 nan 0.000 0.452 117 I N 1.150 121.636 120.570 -0.140 0.000 2.286 117 I HA -0.178 3.993 4.170 0.001 0.000 0.245 117 I C 2.278 178.352 176.117 -0.071 0.000 1.104 117 I CA 1.069 62.299 61.300 -0.117 0.000 1.397 117 I CB -0.887 37.092 38.000 -0.035 0.000 1.072 117 I HN 0.109 nan 8.210 nan 0.000 0.417 118 Q N 0.732 120.509 119.800 -0.038 0.000 2.084 118 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 118 Q C 2.263 178.227 176.000 -0.060 0.000 0.978 118 Q CA 1.807 57.588 55.803 -0.035 0.000 0.844 118 Q CB -0.282 28.442 28.738 -0.024 0.000 0.898 118 Q HN 0.517 nan 8.270 nan 0.000 0.426 119 A N 0.602 123.366 122.820 -0.094 0.000 2.167 119 A HA -0.055 4.265 4.320 0.001 0.000 0.214 119 A C 0.578 178.090 177.584 -0.120 0.000 1.151 119 A CA 0.426 52.400 52.037 -0.105 0.000 0.735 119 A CB -0.047 18.874 19.000 -0.131 0.000 0.802 119 A HN 0.382 nan 8.150 nan 0.000 0.467 120 K N -0.072 120.247 120.400 -0.135 0.000 3.117 120 K HA -0.114 4.206 4.320 0.001 0.000 0.269 120 K C -0.611 175.898 176.600 -0.151 0.000 1.098 120 K CA 0.767 56.983 56.287 -0.118 0.000 0.785 120 K CB -2.564 29.895 32.500 -0.068 0.000 1.242 120 K HN 0.496 nan 8.250 nan 0.000 0.491 121 T N 2.397 116.791 114.554 -0.266 0.000 2.888 121 T HA 0.156 4.506 4.350 0.001 0.000 0.301 121 T C -2.106 172.489 174.700 -0.175 0.000 1.001 121 T CA -0.843 61.051 62.100 -0.342 0.000 1.147 121 T CB 0.588 69.039 68.868 -0.695 0.000 0.931 121 T HN 0.000 nan 8.240 nan 0.000 0.541 122 P HA 0.053 nan 4.420 nan 0.000 0.266 122 P C 0.976 178.336 177.300 0.100 0.000 1.193 122 P CA 0.629 63.743 63.100 0.023 0.000 0.770 122 P CB 0.209 31.963 31.700 0.092 0.000 0.836 123 T N -1.789 112.802 114.554 0.062 0.000 7.013 123 T HA -0.247 4.104 4.350 0.001 0.000 0.288 123 T C 0.071 174.703 174.700 -0.114 0.000 2.146 123 T CA 0.945 63.048 62.100 0.005 0.000 3.498 123 T CB -2.921 65.971 68.868 0.040 0.000 1.517 123 T HN 0.604 nan 8.240 nan 0.000 1.113 124 H N 1.850 120.829 119.070 -0.152 0.000 2.467 124 H HA 0.857 5.414 4.556 0.001 0.000 0.326 124 H C 0.261 175.473 175.328 -0.193 0.000 1.094 124 H CA -0.329 55.523 56.048 -0.328 0.000 1.253 124 H CB 1.189 30.542 29.762 -0.681 0.000 1.439 124 H HN 0.602 nan 8.280 nan 0.000 0.479 125 E N 1.100 121.324 120.200 0.040 0.000 2.413 125 E HA 0.371 4.722 4.350 0.001 0.000 0.277 125 E C -1.045 175.631 176.600 0.127 0.000 0.958 125 E CA -1.035 55.398 56.400 0.055 0.000 0.779 125 E CB 2.816 32.547 29.700 0.053 0.000 1.278 125 E HN 0.195 nan 8.360 nan 0.000 0.456 126 V N 2.774 122.742 119.914 0.090 0.000 2.461 126 V HA 0.122 4.242 4.120 0.001 0.000 0.275 126 V C 0.175 176.314 176.094 0.075 0.000 1.047 126 V CA -0.773 61.599 62.300 0.119 0.000 0.955 126 V CB 0.667 32.551 31.823 0.102 0.000 0.988 126 V HN 0.563 nan 8.190 nan 0.000 0.471 127 N N 2.738 121.485 118.700 0.079 0.000 2.395 127 N HA 0.173 4.914 4.740 0.001 0.000 0.246 127 N C -0.231 175.202 175.510 -0.128 0.000 1.246 127 N CA -0.017 52.984 53.050 -0.082 0.000 0.879 127 N CB 1.404 39.837 38.487 -0.090 0.000 1.098 127 N HN 0.636 nan 8.380 nan 0.000 0.444 128 V N -1.090 118.653 119.914 -0.286 0.000 2.581 128 V HA 0.760 4.880 4.120 0.001 0.000 0.303 128 V C -0.936 174.995 176.094 -0.272 0.000 1.041 128 V CA -0.892 61.328 62.300 -0.133 0.000 0.907 128 V CB 1.082 32.897 31.823 -0.013 0.000 0.994 128 V HN 0.572 nan 8.190 nan 0.000 0.442 129 W N 2.702 124.138 121.300 0.227 0.000 2.950 129 W HA 0.743 5.404 4.660 0.003 0.000 0.340 129 W C -2.262 174.341 176.519 0.139 0.000 1.139 129 W CA -1.565 55.904 57.345 0.207 0.000 1.188 129 W CB 1.712 31.252 29.460 0.134 0.000 1.426 129 W HN 0.528 nan 8.180 nan 0.000 0.531 130 P HA 0.210 nan 4.420 nan 0.000 0.274 130 P C -0.368 177.088 177.300 0.259 0.000 1.256 130 P CA -0.168 63.055 63.100 0.205 0.000 0.795 130 P CB 0.168 31.866 31.700 -0.003 0.000 1.038 131 D N 0.275 120.813 120.400 0.232 0.000 2.493 131 D HA -0.064 4.576 4.640 0.001 0.000 0.240 131 D C 1.128 177.549 176.300 0.202 0.000 1.142 131 D CA 0.122 54.236 54.000 0.190 0.000 0.872 131 D CB 0.169 41.055 40.800 0.144 0.000 1.173 131 D HN 0.533 nan 8.370 nan 0.000 0.467 132 E N 0.110 120.395 120.200 0.142 0.000 2.085 132 E HA -0.190 4.160 4.350 0.001 0.000 0.194 132 E C 2.463 179.115 176.600 0.086 0.000 0.994 132 E CA 2.634 59.102 56.400 0.114 0.000 0.801 132 E CB -0.343 29.395 29.700 0.063 0.000 0.743 132 E HN 0.678 nan 8.360 nan 0.000 0.453 133 T N -1.517 113.072 114.554 0.057 0.000 2.915 133 T HA -0.051 4.300 4.350 0.001 0.000 0.269 133 T C 1.545 176.233 174.700 -0.020 0.000 1.071 133 T CA 0.866 62.978 62.100 0.020 0.000 1.132 133 T CB -0.106 68.770 68.868 0.014 0.000 0.878 133 T HN 0.018 nan 8.240 nan 0.000 0.479 134 K N 0.657 121.042 120.400 -0.025 0.000 2.305 134 K HA 0.074 4.395 4.320 0.001 0.000 0.199 134 K C 0.075 176.356 176.600 -0.532 0.000 1.047 134 K CA 0.714 56.875 56.287 -0.210 0.000 0.976 134 K CB 0.077 32.489 32.500 -0.147 0.000 0.765 134 K HN 0.600 nan 8.250 nan 0.000 0.474 135 H N 0.152 119.245 119.070 0.039 0.000 2.511 135 H HA 0.205 4.761 4.556 0.001 0.000 0.228 135 H C -2.621 172.763 175.328 0.094 0.000 1.424 135 H CA -1.741 54.342 56.048 0.059 0.000 1.321 135 H CB 0.594 30.395 29.762 0.065 0.000 1.720 135 H HN -0.061 nan 8.280 nan 0.000 0.512 136 P HA 0.045 nan 4.420 nan 0.000 0.263 136 P C 1.266 178.628 177.300 0.104 0.000 1.195 136 P CA 1.257 64.406 63.100 0.082 0.000 0.762 136 P CB 0.786 32.506 31.700 0.034 0.000 0.799 137 G N 2.857 111.707 108.800 0.083 0.000 2.179 137 G HA2 -0.388 3.573 3.960 0.001 0.000 0.260 137 G HA3 -0.388 3.573 3.960 0.001 0.000 0.260 137 G C 0.673 175.627 174.900 0.091 0.000 0.977 137 G CA 0.289 45.427 45.100 0.064 0.000 0.641 137 G HN 0.498 nan 8.290 nan 0.000 0.533 138 F N 1.127 121.072 119.950 -0.008 0.000 2.084 138 F HA 0.008 4.535 4.527 -0.001 0.000 0.296 138 F C 2.637 178.349 175.800 -0.146 0.000 1.111 138 F CA 2.629 60.611 58.000 -0.029 0.000 1.224 138 F CB -0.345 38.640 39.000 -0.025 0.000 0.991 138 F HN 0.335 nan 8.300 nan 0.000 0.471 139 Q N 0.118 119.661 119.800 -0.429 0.000 2.096 139 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 139 Q C 1.763 177.278 176.000 -0.808 0.000 0.982 139 Q CA 2.189 57.356 55.803 -1.060 0.000 0.850 139 Q CB -0.287 27.802 28.738 -1.080 0.000 0.901 139 Q HN 0.418 nan 8.270 nan 0.000 0.422 140 D N -0.266 119.885 120.400 -0.414 0.000 2.144 140 D HA -0.142 4.499 4.640 0.001 0.000 0.200 140 D C 1.552 177.740 176.300 -0.187 0.000 0.978 140 D CA 0.792 54.638 54.000 -0.256 0.000 0.833 140 D CB -0.347 40.376 40.800 -0.128 0.000 0.961 140 D HN 0.287 nan 8.370 nan 0.000 0.470 141 F N 1.741 121.534 119.950 -0.262 0.000 2.146 141 F HA -0.091 4.436 4.527 0.000 0.000 0.298 141 F C 2.190 177.877 175.800 -0.188 0.000 1.096 141 F CA 1.445 59.340 58.000 -0.175 0.000 1.275 141 F CB -0.090 38.830 39.000 -0.135 0.000 1.008 141 F HN -0.073 nan 8.300 nan 0.000 0.480 142 A N -0.007 122.574 122.820 -0.399 0.000 1.929 142 A HA -0.134 4.187 4.320 0.001 0.000 0.216 142 A C 2.120 179.582 177.584 -0.204 0.000 1.176 142 A CA 1.630 53.435 52.037 -0.386 0.000 0.628 142 A CB -0.762 17.760 19.000 -0.796 0.000 0.816 142 A HN 0.537 nan 8.150 nan 0.000 0.444 143 E N -0.925 119.079 120.200 -0.327 0.000 2.072 143 E HA -0.240 4.111 4.350 0.001 0.000 0.191 143 E C 2.230 178.765 176.600 -0.110 0.000 0.985 143 E CA 1.368 57.657 56.400 -0.185 0.000 0.801 143 E CB -0.121 29.453 29.700 -0.210 0.000 0.750 143 E HN 0.665 nan 8.360 nan 0.000 0.452 144 Q N 0.263 119.993 119.800 -0.116 0.000 2.119 144 Q HA -0.209 4.132 4.340 0.001 0.000 0.201 144 Q C 1.818 177.744 176.000 -0.122 0.000 0.972 144 Q CA 1.335 57.114 55.803 -0.040 0.000 0.847 144 Q CB -0.416 28.267 28.738 -0.092 0.000 0.903 144 Q HN 0.378 nan 8.270 nan 0.000 0.433 145 Y N -0.375 119.694 120.300 -0.386 0.000 2.181 145 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 145 Y C 1.935 177.711 175.900 -0.206 0.000 1.146 145 Y CA 1.943 59.840 58.100 -0.339 0.000 1.164 145 Y CB -0.713 37.501 38.460 -0.411 0.000 0.982 145 Y HN 0.320 nan 8.280 nan 0.000 0.515 146 Y N -0.866 119.178 120.300 -0.428 0.000 2.114 146 Y HA -0.353 4.198 4.550 0.000 0.000 0.282 146 Y C 1.891 177.359 175.900 -0.720 0.000 1.165 146 Y CA 2.291 60.001 58.100 -0.650 0.000 1.148 146 Y CB -0.715 37.387 38.460 -0.596 0.000 0.972 146 Y HN 0.213 nan 8.280 nan 0.000 0.504 147 W N 0.282 121.579 121.300 -0.005 0.000 2.436 147 W HA -0.132 4.528 4.660 -0.001 0.000 0.284 147 W C 2.056 178.502 176.519 -0.121 0.000 1.225 147 W CA 0.540 57.852 57.345 -0.054 0.000 1.271 147 W CB -0.256 29.161 29.460 -0.072 0.000 1.114 147 W HN 0.047 nan 8.180 nan 0.000 0.559 148 D N 0.027 120.384 120.400 -0.071 0.000 2.097 148 D HA -0.185 4.456 4.640 0.001 0.000 0.195 148 D C 2.262 178.401 176.300 -0.268 0.000 0.989 148 D CA 1.391 55.319 54.000 -0.121 0.000 0.827 148 D CB -0.929 39.796 40.800 -0.126 0.000 0.966 148 D HN 0.027 nan 8.370 nan 0.000 0.456 149 V N 0.150 119.653 119.914 -0.685 0.000 2.667 149 V HA -0.147 3.974 4.120 0.001 0.000 0.252 149 V C 1.953 177.631 176.094 -0.693 0.000 1.065 149 V CA 1.009 62.785 62.300 -0.873 0.000 1.083 149 V CB -0.439 30.570 31.823 -1.357 0.000 0.692 149 V HN 0.098 nan 8.190 nan 0.000 0.468 150 F N 1.559 121.098 119.950 -0.685 0.000 2.134 150 F HA -0.016 4.511 4.527 0.000 0.000 0.299 150 F C 2.118 177.989 175.800 0.119 0.000 1.097 150 F CA 2.035 59.963 58.000 -0.119 0.000 1.264 150 F CB -0.694 38.319 39.000 0.023 0.000 1.001 150 F HN 0.219 nan 8.300 nan 0.000 0.479 151 G N 0.576 109.564 108.800 0.314 0.000 2.421 151 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 151 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 151 G C 1.527 176.545 174.900 0.198 0.000 1.171 151 G CA 0.942 46.220 45.100 0.296 0.000 0.775 151 G HN 0.428 nan 8.290 nan 0.000 0.543 152 L N 1.356 122.654 121.223 0.124 0.000 2.017 152 L HA -0.021 4.319 4.340 0.001 0.000 0.208 152 L C 2.821 179.663 176.870 -0.047 0.000 1.073 152 L CA 2.566 57.466 54.840 0.099 0.000 0.745 152 L CB -0.843 41.188 42.059 -0.047 0.000 0.894 152 L HN 0.172 nan 8.230 nan 0.000 0.432 153 S N -0.618 115.033 115.700 -0.082 0.000 2.383 153 S HA -0.169 4.302 4.470 0.001 0.000 0.229 153 S C 1.964 176.484 174.600 -0.134 0.000 1.030 153 S CA 1.419 59.552 58.200 -0.112 0.000 1.002 153 S CB -0.444 62.715 63.200 -0.067 0.000 0.829 153 S HN 0.599 nan 8.310 nan 0.000 0.467 154 S N 1.734 117.408 115.700 -0.044 0.000 2.368 154 S HA -0.025 4.446 4.470 0.001 0.000 0.225 154 S C 2.293 176.875 174.600 -0.030 0.000 1.030 154 S CA 0.942 59.151 58.200 0.017 0.000 0.999 154 S CB -0.516 62.735 63.200 0.086 0.000 0.844 154 S HN 0.620 nan 8.310 nan 0.000 0.459 155 A N 1.628 124.365 122.820 -0.138 0.000 1.877 155 A HA -0.011 4.310 4.320 0.001 0.000 0.216 155 A C 2.117 179.617 177.584 -0.140 0.000 1.186 155 A CA 1.163 53.027 52.037 -0.288 0.000 0.620 155 A CB -0.801 17.688 19.000 -0.852 0.000 0.822 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 L N -0.622 120.561 121.223 -0.066 0.000 2.079 156 L HA -0.201 4.140 4.340 0.001 0.000 0.210 156 L C 2.498 179.491 176.870 0.206 0.000 1.081 156 L CA 1.113 56.002 54.840 0.082 0.000 0.752 156 L CB -0.544 41.592 42.059 0.127 0.000 0.896 156 L HN 0.378 nan 8.230 nan 0.000 0.433 157 L N -0.560 120.739 121.223 0.128 0.000 2.201 157 L HA -0.191 4.149 4.340 0.001 0.000 0.212 157 L C 2.557 179.626 176.870 0.331 0.000 1.105 157 L CA 1.103 56.079 54.840 0.227 0.000 0.775 157 L CB -0.407 41.706 42.059 0.090 0.000 0.913 157 L HN 0.233 nan 8.230 nan 0.000 0.440 158 K N 0.072 120.581 120.400 0.181 0.000 2.057 158 K HA -0.111 4.210 4.320 0.001 0.000 0.207 158 K C 2.171 178.858 176.600 0.146 0.000 1.049 158 K CA 1.325 57.700 56.287 0.148 0.000 0.931 158 K CB -0.453 32.080 32.500 0.056 0.000 0.714 158 K HN 0.374 nan 8.250 nan 0.000 0.440 159 G N 0.145 109.004 108.800 0.100 0.000 2.418 159 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 159 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 159 G C 1.233 176.185 174.900 0.086 0.000 1.158 159 G CA 0.697 45.815 45.100 0.031 0.000 0.771 159 G HN 0.239 nan 8.290 nan 0.000 0.545 160 Y N 1.205 121.627 120.300 0.204 0.000 2.181 160 Y HA 0.000 4.551 4.550 0.001 0.000 0.288 160 Y C 3.162 179.342 175.900 0.468 0.000 1.146 160 Y CA 0.990 59.294 58.100 0.340 0.000 1.164 160 Y CB -0.100 38.542 38.460 0.304 0.000 0.982 160 Y HN 0.274 nan 8.280 nan 0.000 0.515 161 A N 0.074 123.254 122.820 0.600 0.000 1.877 161 A HA -0.164 4.157 4.320 0.001 0.000 0.216 161 A C 2.198 179.846 177.584 0.107 0.000 1.186 161 A CA 1.541 53.753 52.037 0.291 0.000 0.620 161 A CB -1.100 18.012 19.000 0.187 0.000 0.822 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 L N -0.687 120.601 121.223 0.109 0.000 2.079 162 L HA -0.237 4.104 4.340 0.001 0.000 0.210 162 L C 3.066 179.975 176.870 0.065 0.000 1.081 162 L CA 1.070 55.938 54.840 0.046 0.000 0.752 162 L CB -0.557 41.523 42.059 0.036 0.000 0.896 162 L HN 0.462 nan 8.230 nan 0.000 0.433 163 A N -0.190 122.709 122.820 0.132 0.000 1.972 163 A HA -0.135 4.186 4.320 0.001 0.000 0.219 163 A C 2.060 179.778 177.584 0.223 0.000 1.169 163 A CA 1.366 53.512 52.037 0.181 0.000 0.635 163 A CB -0.506 18.639 19.000 0.242 0.000 0.810 163 A HN 0.430 nan 8.150 nan 0.000 0.446 164 L N -1.343 119.995 121.223 0.192 0.000 2.611 164 L HA 0.261 4.602 4.340 0.001 0.000 0.229 164 L C 1.494 178.333 176.870 -0.052 0.000 1.137 164 L CA 0.475 55.378 54.840 0.106 0.000 0.901 164 L CB 0.059 42.230 42.059 0.188 0.000 1.098 164 L HN 0.552 nan 8.230 nan 0.000 0.456 165 G N -0.264 108.496 108.800 -0.068 0.000 2.136 165 G HA2 -0.215 3.746 3.960 0.001 0.000 0.242 165 G HA3 -0.215 3.746 3.960 0.001 0.000 0.242 165 G C 0.246 175.005 174.900 -0.236 0.000 0.989 165 G CA -0.063 44.958 45.100 -0.130 0.000 0.682 165 G HN 0.163 nan 8.290 nan 0.000 0.522 166 K N 0.529 120.746 120.400 -0.305 0.000 2.210 166 K HA 0.559 4.879 4.320 0.001 0.000 0.236 166 K C 0.729 177.214 176.600 -0.191 0.000 1.016 166 K CA -0.484 55.554 56.287 -0.415 0.000 0.913 166 K CB 0.936 32.899 32.500 -0.895 0.000 1.141 166 K HN 0.564 nan 8.250 nan 0.000 0.462 167 E N 0.035 120.163 120.200 -0.120 0.000 2.408 167 E HA -0.050 4.300 4.350 0.001 0.000 0.259 167 E C 0.737 177.348 176.600 0.018 0.000 1.110 167 E CA 0.191 56.574 56.400 -0.029 0.000 0.929 167 E CB 0.375 30.074 29.700 -0.002 0.000 0.971 167 E HN 0.589 nan 8.360 nan 0.000 0.438 168 E N 2.158 122.379 120.200 0.034 0.000 2.268 168 E HA -0.255 4.096 4.350 0.001 0.000 0.195 168 E C 0.495 177.155 176.600 0.100 0.000 0.995 168 E CA 1.443 57.883 56.400 0.067 0.000 0.836 168 E CB -0.383 29.348 29.700 0.052 0.000 0.763 168 E HN 0.647 nan 8.360 nan 0.000 0.491 169 N N -0.292 118.458 118.700 0.082 0.000 2.370 169 N HA 0.068 4.809 4.740 0.001 0.000 0.198 169 N C 0.629 176.186 175.510 0.079 0.000 1.156 169 N CA -0.182 52.917 53.050 0.082 0.000 0.839 169 N CB -0.077 38.435 38.487 0.042 0.000 0.989 169 N HN 0.123 nan 8.380 nan 0.000 0.468 170 F N 0.490 120.381 119.950 -0.099 0.000 2.091 170 F HA -0.193 4.335 4.527 0.001 0.000 0.299 170 F C 1.156 176.863 175.800 -0.154 0.000 1.103 170 F CA 1.726 59.596 58.000 -0.217 0.000 1.228 170 F CB -0.054 38.687 39.000 -0.431 0.000 0.984 170 F HN 0.028 nan 8.300 nan 0.000 0.477 171 F N -0.739 119.350 119.950 0.230 0.000 2.317 171 F HA 0.174 4.701 4.527 0.001 0.000 0.290 171 F C 2.464 178.350 175.800 0.142 0.000 1.075 171 F CA 0.534 58.632 58.000 0.163 0.000 1.380 171 F CB -1.003 38.096 39.000 0.166 0.000 1.093 171 F HN -0.045 nan 8.300 nan 0.000 0.524 172 A N 1.309 124.301 122.820 0.287 0.000 2.019 172 A HA -0.203 4.118 4.320 0.001 0.000 0.219 172 A C 2.204 179.897 177.584 0.183 0.000 1.164 172 A CA 1.611 53.794 52.037 0.243 0.000 0.644 172 A CB -0.865 18.252 19.000 0.195 0.000 0.805 172 A HN 0.486 nan 8.150 nan 0.000 0.449 173 R N -1.059 119.464 120.500 0.038 0.000 2.237 173 R HA -0.118 4.222 4.340 0.001 0.000 0.219 173 R C 0.933 177.143 176.300 -0.150 0.000 1.080 173 R CA 1.821 57.861 56.100 -0.100 0.000 0.995 173 R CB -0.670 29.495 30.300 -0.225 0.000 0.875 173 R HN 0.650 nan 8.270 nan 0.000 0.462 174 H N -0.981 118.165 119.070 0.128 0.000 2.551 174 H HA 0.185 4.742 4.556 0.001 0.000 0.271 174 H C -0.789 174.672 175.328 0.221 0.000 0.984 174 H CA -0.140 55.989 56.048 0.134 0.000 1.164 174 H CB 0.330 30.146 29.762 0.090 0.000 1.437 174 H HN 0.133 nan 8.280 nan 0.000 0.550 175 F N 2.467 122.507 119.950 0.151 0.000 2.359 175 F HA 0.365 4.892 4.527 0.001 0.000 0.370 175 F C -1.007 174.984 175.800 0.317 0.000 1.077 175 F CA -1.063 57.019 58.000 0.137 0.000 1.136 175 F CB 0.272 39.260 39.000 -0.020 0.000 1.387 175 F HN -0.244 nan 8.300 nan 0.000 0.468 176 K N 6.395 126.898 120.400 0.171 0.000 2.371 176 K HA 0.383 4.703 4.320 0.001 0.000 0.251 176 K C -2.169 174.503 176.600 0.120 0.000 0.934 176 K CA -2.346 54.056 56.287 0.192 0.000 0.798 176 K CB 1.797 34.389 32.500 0.153 0.000 1.204 176 K HN 0.177 nan 8.250 nan 0.000 0.427 177 P HA -0.141 nan 4.420 nan 0.000 0.216 177 P C 0.273 177.598 177.300 0.041 0.000 1.150 177 P CA 1.257 64.245 63.100 -0.186 0.000 0.837 177 P CB 0.419 31.804 31.700 -0.526 0.000 0.786 178 D N -1.038 119.406 120.400 0.074 0.000 2.312 178 D HA -0.096 4.545 4.640 0.001 0.000 0.211 178 D C 0.913 177.446 176.300 0.389 0.000 0.964 178 D CA 1.209 55.325 54.000 0.193 0.000 0.877 178 D CB -0.211 40.671 40.800 0.137 0.000 0.924 178 D HN 0.369 nan 8.370 nan 0.000 0.515 179 D N -1.711 118.892 120.400 0.338 0.000 2.530 179 D HA -0.042 4.598 4.640 0.001 0.000 0.253 179 D C 0.265 176.823 176.300 0.430 0.000 1.338 179 D CA -0.189 54.105 54.000 0.490 0.000 0.806 179 D CB -0.679 40.385 40.800 0.441 0.000 1.160 179 D HN -0.199 nan 8.370 nan 0.000 0.514 180 T N 0.859 115.579 114.554 0.277 0.000 2.928 180 T HA 0.156 4.507 4.350 0.001 0.000 0.305 180 T C 1.111 175.959 174.700 0.247 0.000 1.035 180 T CA -0.112 62.142 62.100 0.255 0.000 1.145 180 T CB 0.348 69.366 68.868 0.250 0.000 0.963 180 T HN 0.156 nan 8.240 nan 0.000 0.545 181 L N 3.989 125.345 121.223 0.223 0.000 2.627 181 L HA 0.326 4.666 4.340 0.001 0.000 0.232 181 L C 1.587 178.529 176.870 0.119 0.000 1.150 181 L CA -0.513 54.443 54.840 0.195 0.000 0.917 181 L CB -0.730 41.420 42.059 0.152 0.000 1.104 181 L HN 0.728 nan 8.230 nan 0.000 0.445 182 A N 0.468 123.350 122.820 0.104 0.000 2.531 182 A HA 0.325 4.645 4.320 0.001 0.000 0.236 182 A C 0.579 178.158 177.584 -0.010 0.000 1.062 182 A CA 0.294 52.280 52.037 -0.085 0.000 0.760 182 A CB 0.128 18.994 19.000 -0.224 0.000 0.995 182 A HN 0.369 nan 8.150 nan 0.000 0.501 183 S N 0.614 116.238 115.700 -0.127 0.000 2.568 183 S HA 0.703 5.174 4.470 0.001 0.000 0.293 183 S C -0.758 173.815 174.600 -0.044 0.000 1.089 183 S CA -0.737 57.464 58.200 0.002 0.000 0.945 183 S CB 1.556 64.789 63.200 0.055 0.000 1.077 183 S HN 0.830 nan 8.310 nan 0.000 0.485 184 V N 1.967 121.797 119.914 -0.141 0.000 2.483 184 V HA 0.625 4.746 4.120 0.001 0.000 0.295 184 V C -0.664 175.326 176.094 -0.173 0.000 1.035 184 V CA -0.613 61.585 62.300 -0.170 0.000 0.896 184 V CB 1.621 33.162 31.823 -0.471 0.000 0.986 184 V HN 0.847 nan 8.190 nan 0.000 0.447 185 V N 5.890 125.789 119.914 -0.025 0.000 2.483 185 V HA 0.439 4.559 4.120 0.001 0.000 0.297 185 V C -0.339 175.822 176.094 0.113 0.000 1.027 185 V CA -0.515 61.786 62.300 0.003 0.000 0.855 185 V CB 1.724 33.537 31.823 -0.017 0.000 0.995 185 V HN 0.647 nan 8.190 nan 0.000 0.424 186 L N 6.294 127.653 121.223 0.226 0.000 2.288 186 L HA 0.539 4.880 4.340 0.001 0.000 0.283 186 L C -0.421 176.670 176.870 0.368 0.000 1.072 186 L CA -0.038 55.006 54.840 0.341 0.000 0.862 186 L CB 0.342 42.664 42.059 0.438 0.000 1.245 186 L HN 0.494 nan 8.230 nan 0.000 0.432 187 I N 3.291 124.007 120.570 0.243 0.000 2.353 187 I HA 0.377 4.548 4.170 0.001 0.000 0.293 187 I C 0.326 176.465 176.117 0.037 0.000 0.992 187 I CA -0.417 60.913 61.300 0.050 0.000 1.268 187 I CB 1.516 39.489 38.000 -0.044 0.000 1.387 187 I HN 0.571 nan 8.210 nan 0.000 0.478 188 R N 6.078 126.404 120.500 -0.290 0.000 2.295 188 R HA 0.390 4.730 4.340 0.001 0.000 0.324 188 R C -1.844 174.301 176.300 -0.258 0.000 0.968 188 R CA -0.509 55.376 56.100 -0.359 0.000 0.837 188 R CB 0.905 30.735 30.300 -0.783 0.000 1.133 188 R HN 0.504 nan 8.270 nan 0.000 0.450 189 Y N 6.169 126.453 120.300 -0.026 0.000 2.342 189 Y HA 0.350 4.900 4.550 0.001 0.000 0.338 189 Y C -1.832 174.103 175.900 0.058 0.000 0.965 189 Y CA -2.014 56.109 58.100 0.039 0.000 1.159 189 Y CB 1.762 40.261 38.460 0.066 0.000 1.157 189 Y HN 0.516 nan 8.280 nan 0.000 0.486 190 P HA 0.054 nan 4.420 nan 0.000 0.282 190 P C -1.285 176.158 177.300 0.239 0.000 1.259 190 P CA -0.443 62.745 63.100 0.147 0.000 0.826 190 P CB 1.381 33.100 31.700 0.032 0.000 1.064 191 Y N 2.565 122.930 120.300 0.108 0.000 2.335 191 Y HA 0.467 5.018 4.550 0.002 0.000 0.331 191 Y C -0.857 175.102 175.900 0.099 0.000 1.094 191 Y CA 0.086 58.264 58.100 0.130 0.000 1.253 191 Y CB 0.323 38.828 38.460 0.075 0.000 1.203 191 Y HN 0.174 nan 8.280 nan 0.000 0.508 192 L N 5.952 126.835 121.223 -0.566 0.000 2.431 192 L HA 0.390 4.731 4.340 0.001 0.000 0.266 192 L C -1.591 174.979 176.870 -0.500 0.000 0.978 192 L CA -0.905 53.657 54.840 -0.464 0.000 0.822 192 L CB 2.224 44.029 42.059 -0.423 0.000 1.310 192 L HN 0.583 nan 8.230 nan 0.000 0.409 193 D N 3.424 123.641 120.400 -0.306 0.000 2.479 193 D HA 0.464 5.105 4.640 0.001 0.000 0.246 193 D C -2.296 173.980 176.300 -0.040 0.000 1.336 193 D CA -0.797 53.124 54.000 -0.132 0.000 0.967 193 D CB 1.651 42.424 40.800 -0.046 0.000 1.275 193 D HN 0.258 nan 8.370 nan 0.000 0.577 194 P HA 0.262 nan 4.420 nan 0.000 0.279 194 P C -1.148 176.167 177.300 0.024 0.000 1.252 194 P CA -0.464 62.648 63.100 0.020 0.000 0.811 194 P CB 0.664 32.380 31.700 0.027 0.000 1.035 195 Y N 2.641 122.932 120.300 -0.015 0.000 2.350 195 Y HA 0.253 4.804 4.550 0.001 0.000 0.340 195 Y C -1.703 174.176 175.900 -0.036 0.000 1.006 195 Y CA -1.964 56.145 58.100 0.014 0.000 1.166 195 Y CB 0.944 39.508 38.460 0.173 0.000 1.168 195 Y HN 0.287 nan 8.280 nan 0.000 0.502 196 P HA -0.001 nan 4.420 nan 0.000 0.271 196 P C -0.012 177.323 177.300 0.059 0.000 1.220 196 P CA 0.076 63.192 63.100 0.026 0.000 0.768 196 P CB 1.337 33.011 31.700 -0.043 0.000 0.848 197 E N 2.670 122.861 120.200 -0.015 0.000 2.110 197 E HA -0.160 4.191 4.350 0.001 0.000 0.193 197 E C 1.918 178.484 176.600 -0.057 0.000 0.988 197 E CA 1.509 57.862 56.400 -0.079 0.000 0.804 197 E CB -0.389 29.263 29.700 -0.080 0.000 0.745 197 E HN 0.602 nan 8.360 nan 0.000 0.458 198 A N 1.077 123.883 122.820 -0.023 0.000 2.076 198 A HA -0.089 4.232 4.320 0.001 0.000 0.220 198 A C 2.185 179.776 177.584 0.012 0.000 1.160 198 A CA 1.659 53.690 52.037 -0.010 0.000 0.653 198 A CB -0.250 18.747 19.000 -0.003 0.000 0.801 198 A HN 0.222 nan 8.150 nan 0.000 0.455 199 A N -1.115 121.732 122.820 0.045 0.000 2.275 199 A HA 0.494 4.815 4.320 0.001 0.000 0.212 199 A C 0.555 178.211 177.584 0.119 0.000 1.201 199 A CA -0.063 52.042 52.037 0.113 0.000 0.843 199 A CB -0.197 18.899 19.000 0.161 0.000 0.873 199 A HN 0.401 nan 8.150 nan 0.000 0.492 200 I N 0.520 121.070 120.570 -0.034 0.000 2.378 200 I HA 0.324 4.495 4.170 0.001 0.000 0.291 200 I C -0.496 175.555 176.117 -0.110 0.000 0.992 200 I CA -0.730 60.462 61.300 -0.181 0.000 1.154 200 I CB 1.969 39.642 38.000 -0.546 0.000 1.315 200 I HN -0.036 nan 8.210 nan 0.000 0.448 201 K N 3.244 123.614 120.400 -0.051 0.000 2.168 201 K HA 0.673 4.994 4.320 0.001 0.000 0.239 201 K C -0.639 175.934 176.600 -0.045 0.000 0.999 201 K CA -0.569 55.696 56.287 -0.036 0.000 0.900 201 K CB 1.373 33.868 32.500 -0.009 0.000 1.111 201 K HN 0.416 nan 8.250 nan 0.000 0.452 202 T N 0.724 115.257 114.554 -0.036 0.000 2.841 202 T HA 0.591 4.942 4.350 0.001 0.000 0.285 202 T C -0.669 174.021 174.700 -0.017 0.000 0.991 202 T CA -0.839 61.242 62.100 -0.032 0.000 0.966 202 T CB 1.550 70.394 68.868 -0.040 0.000 0.962 202 T HN 0.627 nan 8.240 nan 0.000 0.438 203 A N 2.031 124.838 122.820 -0.022 0.000 2.313 203 A HA 0.722 5.043 4.320 0.001 0.000 0.261 203 A C 1.740 179.315 177.584 -0.014 0.000 1.090 203 A CA 0.025 52.048 52.037 -0.024 0.000 0.807 203 A CB -0.179 18.770 19.000 -0.085 0.000 1.055 203 A HN 1.043 nan 8.150 nan 0.000 0.492 204 A N 0.313 123.132 122.820 -0.002 0.000 1.978 204 A HA -0.143 4.177 4.320 0.001 0.000 0.220 204 A C 1.422 179.006 177.584 -0.001 0.000 1.170 204 A CA 2.109 54.148 52.037 0.004 0.000 0.636 204 A CB -0.612 18.395 19.000 0.012 0.000 0.810 204 A HN 0.913 nan 8.150 nan 0.000 0.448 205 D N -2.373 118.023 120.400 -0.008 0.000 2.349 205 D HA 0.272 4.913 4.640 0.001 0.000 0.224 205 D C 1.150 177.448 176.300 -0.003 0.000 1.029 205 D CA 1.041 55.042 54.000 0.002 0.000 0.879 205 D CB -0.421 40.389 40.800 0.018 0.000 0.906 205 D HN 0.771 nan 8.370 nan 0.000 0.528 206 G N -0.646 108.147 108.800 -0.011 0.000 2.194 206 G HA2 -0.248 3.713 3.960 0.001 0.000 0.236 206 G HA3 -0.248 3.713 3.960 0.001 0.000 0.236 206 G C 0.414 175.310 174.900 -0.007 0.000 0.987 206 G CA 0.166 45.261 45.100 -0.007 0.000 0.635 206 G HN 0.445 nan 8.290 nan 0.000 0.520 207 T N 2.359 116.903 114.554 -0.016 0.000 2.888 207 T HA 0.390 4.741 4.350 0.001 0.000 0.301 207 T C 0.591 175.294 174.700 0.006 0.000 1.001 207 T CA 0.336 62.432 62.100 -0.006 0.000 1.147 207 T CB 0.931 69.773 68.868 -0.042 0.000 0.931 207 T HN 0.369 nan 8.240 nan 0.000 0.541 208 K N 3.344 123.775 120.400 0.052 0.000 2.339 208 K HA 0.405 4.726 4.320 0.001 0.000 0.286 208 K C -0.372 176.305 176.600 0.129 0.000 1.050 208 K CA -0.158 56.170 56.287 0.068 0.000 0.956 208 K CB 0.450 33.018 32.500 0.113 0.000 0.990 208 K HN 0.447 nan 8.250 nan 0.000 0.475 209 L N 1.226 122.503 121.223 0.090 0.000 2.341 209 L HA 0.289 4.629 4.340 0.001 0.000 0.267 209 L C 0.756 177.733 176.870 0.179 0.000 1.009 209 L CA -0.602 54.314 54.840 0.126 0.000 0.819 209 L CB 2.122 44.222 42.059 0.068 0.000 1.323 209 L HN 0.598 nan 8.230 nan 0.000 0.425 210 S N 0.781 116.626 115.700 0.242 0.000 2.456 210 S HA 0.221 4.692 4.470 0.001 0.000 0.224 210 S C -0.334 174.490 174.600 0.373 0.000 1.035 210 S CA 0.486 58.884 58.200 0.329 0.000 0.940 210 S CB 0.257 63.696 63.200 0.398 0.000 0.799 210 S HN 0.424 nan 8.310 nan 0.000 0.508 211 F N 1.836 121.873 119.950 0.144 0.000 2.574 211 F HA 0.422 4.950 4.527 0.002 0.000 0.313 211 F C -0.272 175.582 175.800 0.091 0.000 1.130 211 F CA -0.984 57.077 58.000 0.102 0.000 0.936 211 F CB 1.189 40.260 39.000 0.117 0.000 1.219 211 F HN -0.189 nan 8.300 nan 0.000 0.445 212 E N 3.948 123.920 120.200 -0.381 0.000 2.405 212 E HA 0.022 4.372 4.350 0.001 0.000 0.253 212 E C -0.431 176.120 176.600 -0.082 0.000 1.257 212 E CA -0.262 56.010 56.400 -0.213 0.000 0.960 212 E CB 0.479 30.000 29.700 -0.298 0.000 1.077 212 E HN 0.678 nan 8.360 nan 0.000 0.512 213 W N 2.540 123.825 121.300 -0.025 0.000 2.231 213 W HA 0.113 4.774 4.660 0.001 0.000 0.341 213 W C -0.140 176.431 176.519 0.086 0.000 1.298 213 W CA 0.028 57.406 57.345 0.055 0.000 1.266 213 W CB -0.251 29.264 29.460 0.093 0.000 1.172 213 W HN 0.491 nan 8.180 nan 0.000 0.568 214 H N -0.576 118.551 119.070 0.095 0.000 2.950 214 H HA 0.409 4.965 4.556 0.001 0.000 0.307 214 H C -1.772 173.591 175.328 0.057 0.000 1.403 214 H CA -0.929 55.077 56.048 -0.071 0.000 1.145 214 H CB 0.807 30.477 29.762 -0.153 0.000 1.844 214 H HN 0.558 nan 8.280 nan 0.000 0.515 215 E N 0.662 120.928 120.200 0.110 0.000 2.214 215 E HA 0.219 4.570 4.350 0.001 0.000 0.274 215 E C -0.865 175.896 176.600 0.268 0.000 0.977 215 E CA -0.925 55.558 56.400 0.138 0.000 0.827 215 E CB 1.469 31.274 29.700 0.174 0.000 1.130 215 E HN 0.361 nan 8.360 nan 0.000 0.394 216 D N 0.915 121.516 120.400 0.336 0.000 2.372 216 D HA 0.082 4.723 4.640 0.001 0.000 0.243 216 D C -0.630 175.791 176.300 0.201 0.000 1.121 216 D CA -0.098 54.109 54.000 0.345 0.000 0.898 216 D CB 1.196 42.228 40.800 0.387 0.000 1.202 216 D HN -0.001 nan 8.370 nan 0.000 0.428 217 V N 2.442 122.394 119.914 0.063 0.000 2.284 217 V HA 0.409 4.530 4.120 0.001 0.000 0.260 217 V C 0.129 176.270 176.094 0.078 0.000 1.084 217 V CA -0.026 62.273 62.300 -0.001 0.000 0.894 217 V CB -0.466 31.218 31.823 -0.232 0.000 1.119 217 V HN 0.708 nan 8.190 nan 0.000 0.484 218 S N 3.426 119.308 115.700 0.302 0.000 2.645 218 S HA 0.441 4.912 4.470 0.001 0.000 0.268 218 S C -0.269 174.477 174.600 0.243 0.000 1.110 218 S CA -0.588 57.786 58.200 0.291 0.000 0.823 218 S CB 1.671 65.008 63.200 0.228 0.000 1.091 218 S HN 0.280 nan 8.310 nan 0.000 0.466 219 L N 1.197 122.494 121.223 0.123 0.000 2.022 219 L HA 0.550 4.890 4.340 0.001 0.000 0.204 219 L C 0.609 177.357 176.870 -0.204 0.000 1.076 219 L CA 1.724 56.538 54.840 -0.043 0.000 0.749 219 L CB -0.501 41.449 42.059 -0.182 0.000 0.903 219 L HN 0.857 nan 8.230 nan 0.000 0.439 220 I N -4.315 116.097 120.570 -0.263 0.000 3.042 220 I HA 0.520 4.691 4.170 0.001 0.000 0.310 220 I C -0.910 175.121 176.117 -0.144 0.000 1.117 220 I CA -0.588 60.555 61.300 -0.262 0.000 1.003 220 I CB 2.082 39.844 38.000 -0.397 0.000 1.228 220 I HN -0.186 nan 8.210 nan 0.000 0.443 221 T N 2.908 117.397 114.554 -0.109 0.000 2.841 221 T HA 0.581 4.932 4.350 0.001 0.000 0.283 221 T C -0.676 173.959 174.700 -0.110 0.000 1.000 221 T CA -0.456 61.595 62.100 -0.082 0.000 0.977 221 T CB 1.917 70.804 68.868 0.032 0.000 0.979 221 T HN 0.436 nan 8.240 nan 0.000 0.446 222 V N 4.528 124.393 119.914 -0.082 0.000 2.325 222 V HA 0.465 4.585 4.120 0.001 0.000 0.280 222 V C -0.830 175.352 176.094 0.146 0.000 1.016 222 V CA -0.746 61.557 62.300 0.006 0.000 0.818 222 V CB 1.026 32.836 31.823 -0.022 0.000 1.019 222 V HN 0.655 nan 8.190 nan 0.000 0.434 223 L N 5.655 126.999 121.223 0.202 0.000 2.333 223 L HA 0.632 4.973 4.340 0.001 0.000 0.280 223 L C -1.060 175.927 176.870 0.194 0.000 1.004 223 L CA -0.469 54.476 54.840 0.176 0.000 0.820 223 L CB 1.496 43.578 42.059 0.039 0.000 1.247 223 L HN 0.601 nan 8.230 nan 0.000 0.416 224 Y N 4.453 124.765 120.300 0.019 0.000 2.330 224 Y HA 0.647 5.199 4.550 0.003 0.000 0.336 224 Y C -0.738 175.134 175.900 -0.047 0.000 1.036 224 Y CA -0.181 57.796 58.100 -0.205 0.000 1.125 224 Y CB 1.116 39.367 38.460 -0.349 0.000 1.194 224 Y HN 0.704 nan 8.280 nan 0.000 0.469 225 Q N 3.139 122.409 119.800 -0.885 0.000 2.451 225 Q HA 0.438 4.779 4.340 0.001 0.000 0.281 225 Q C -0.641 174.881 176.000 -0.797 0.000 1.099 225 Q CA -1.287 54.152 55.803 -0.607 0.000 0.806 225 Q CB 2.266 30.856 28.738 -0.247 0.000 1.419 225 Q HN 0.732 nan 8.270 nan 0.000 0.427 226 S N 1.498 116.993 115.700 -0.341 0.000 2.563 226 S HA -0.060 4.411 4.470 0.001 0.000 0.269 226 S C 0.498 175.000 174.600 -0.163 0.000 1.364 226 S CA -0.163 57.940 58.200 -0.161 0.000 1.010 226 S CB 0.084 63.268 63.200 -0.027 0.000 0.877 226 S HN 0.569 nan 8.310 nan 0.000 0.549 227 N N 1.517 120.158 118.700 -0.098 0.000 3.243 227 N HA 0.174 4.915 4.740 0.001 0.000 0.310 227 N C -1.402 174.063 175.510 -0.075 0.000 1.313 227 N CA -0.042 52.955 53.050 -0.089 0.000 1.204 227 N CB -0.584 37.866 38.487 -0.062 0.000 1.483 227 N HN 0.276 nan 8.380 nan 0.000 0.553 228 V N 1.544 121.407 119.914 -0.086 0.000 2.525 228 V HA 0.250 4.371 4.120 0.001 0.000 0.299 228 V C 0.039 176.075 176.094 -0.097 0.000 1.034 228 V CA -1.058 61.190 62.300 -0.087 0.000 0.863 228 V CB 1.699 33.469 31.823 -0.088 0.000 0.999 228 V HN 0.289 nan 8.190 nan 0.000 0.423 229 Q N 4.529 124.277 119.800 -0.087 0.000 2.337 229 Q HA 0.148 4.489 4.340 0.001 0.000 0.270 229 Q C 0.324 176.264 176.000 -0.099 0.000 1.002 229 Q CA 0.694 56.450 55.803 -0.079 0.000 0.888 229 Q CB 0.807 29.507 28.738 -0.063 0.000 1.222 229 Q HN 1.015 nan 8.270 nan 0.000 0.400 230 N N 3.346 121.991 118.700 -0.092 0.000 1.944 230 N HA 0.006 4.747 4.740 0.001 0.000 0.255 230 N C -0.229 175.245 175.510 -0.059 0.000 1.272 230 N CA -0.122 52.866 53.050 -0.102 0.000 0.783 230 N CB 0.159 38.549 38.487 -0.162 0.000 1.379 230 N HN 0.339 nan 8.380 nan 0.000 0.517 231 L N 1.850 123.039 121.223 -0.056 0.000 2.350 231 L HA 0.377 4.718 4.340 0.001 0.000 0.275 231 L C -0.134 176.714 176.870 -0.036 0.000 1.099 231 L CA -0.161 54.660 54.840 -0.031 0.000 0.808 231 L CB 1.291 43.286 42.059 -0.106 0.000 1.149 231 L HN 0.101 nan 8.230 nan 0.000 0.442 232 Q N 1.698 121.529 119.800 0.051 0.000 2.394 232 Q HA 0.576 4.916 4.340 0.001 0.000 0.273 232 Q C -1.395 174.733 176.000 0.214 0.000 1.089 232 Q CA -0.651 55.220 55.803 0.113 0.000 0.812 232 Q CB 3.484 32.337 28.738 0.191 0.000 1.353 232 Q HN 0.395 nan 8.270 nan 0.000 0.438 233 V N 1.361 121.362 119.914 0.144 0.000 2.555 233 V HA 0.316 4.436 4.120 0.001 0.000 0.302 233 V C -0.880 175.183 176.094 -0.053 0.000 1.038 233 V CA -0.494 61.892 62.300 0.143 0.000 0.887 233 V CB 1.889 33.776 31.823 0.106 0.000 0.991 233 V HN 0.822 nan 8.190 nan 0.000 0.434 234 E N 3.671 123.696 120.200 -0.292 0.000 2.290 234 E HA 0.469 4.820 4.350 0.001 0.000 0.277 234 E C -0.124 176.298 176.600 -0.297 0.000 1.035 234 E CA 0.009 55.980 56.400 -0.714 0.000 0.873 234 E CB 0.939 30.157 29.700 -0.803 0.000 1.029 234 E HN 0.972 nan 8.360 nan 0.000 0.419 235 T N 0.269 114.669 114.554 -0.256 0.000 2.693 235 T HA 0.573 4.923 4.350 0.001 0.000 0.278 235 T C 1.062 175.691 174.700 -0.119 0.000 0.994 235 T CA -0.137 61.885 62.100 -0.129 0.000 1.033 235 T CB 1.048 69.875 68.868 -0.069 0.000 1.342 235 T HN 0.326 nan 8.240 nan 0.000 0.538 236 A N 0.569 123.345 122.820 -0.073 0.000 1.883 236 A HA 0.294 4.614 4.320 0.001 0.000 0.217 236 A C 2.186 179.737 177.584 -0.054 0.000 1.186 236 A CA 1.773 53.775 52.037 -0.058 0.000 0.624 236 A CB -1.484 17.493 19.000 -0.038 0.000 0.822 236 A HN 1.475 nan 8.150 nan 0.000 0.444 237 A N -0.814 121.979 122.820 -0.044 0.000 2.648 237 A HA 0.504 4.824 4.320 0.001 0.000 0.269 237 A C 1.186 178.754 177.584 -0.027 0.000 1.392 237 A CA 0.911 52.930 52.037 -0.029 0.000 1.019 237 A CB -1.610 nan 19.000 nan 0.000 1.009 237 A HN 2.163 nan 8.150 nan 0.000 0.565 238 G N -1.142 107.625 108.800 -0.056 0.000 2.698 238 G HA2 -0.162 3.799 3.960 0.001 0.000 0.225 238 G HA3 -0.162 3.799 3.960 0.001 0.000 0.225 238 G C -0.471 174.388 174.900 -0.069 0.000 1.345 238 G CA -0.593 44.488 45.100 -0.032 0.000 0.871 238 G HN 0.383 nan 8.290 nan 0.000 0.540 239 Y N 1.334 121.632 120.300 -0.004 0.000 2.411 239 Y HA 0.499 5.049 4.550 0.001 0.000 0.333 239 Y C 1.351 177.253 175.900 0.003 0.000 1.186 239 Y CA 0.660 58.764 58.100 0.006 0.000 1.381 239 Y CB 0.951 39.420 38.460 0.015 0.000 1.273 239 Y HN 0.573 nan 8.280 nan 0.000 0.546 240 Q N 1.800 121.669 119.800 0.114 0.000 2.394 240 Q HA 0.259 4.600 4.340 0.001 0.000 0.273 240 Q C -1.492 174.535 176.000 0.046 0.000 1.089 240 Q CA -1.224 54.614 55.803 0.060 0.000 0.812 240 Q CB 1.980 30.729 28.738 0.019 0.000 1.353 240 Q HN 0.550 nan 8.270 nan 0.000 0.438 241 D N 1.900 122.314 120.400 0.024 0.000 2.390 241 D HA 0.196 4.836 4.640 0.001 0.000 0.249 241 D C -0.447 175.831 176.300 -0.037 0.000 1.144 241 D CA 0.253 54.251 54.000 -0.003 0.000 0.880 241 D CB 0.738 41.536 40.800 -0.003 0.000 1.182 241 D HN 0.341 nan 8.370 nan 0.000 0.451 242 I N 2.990 123.509 120.570 -0.085 0.000 2.312 242 I HA 0.032 4.203 4.170 0.001 0.000 0.291 242 I C 1.230 177.327 176.117 -0.033 0.000 1.031 242 I CA -0.601 60.629 61.300 -0.116 0.000 1.293 242 I CB 0.502 38.319 38.000 -0.305 0.000 1.403 242 I HN 0.301 nan 8.210 nan 0.000 0.484 243 E N 6.358 126.577 120.200 0.032 0.000 2.437 243 E HA 0.308 4.658 4.350 0.001 0.000 0.263 243 E C -0.348 176.304 176.600 0.087 0.000 1.030 243 E CA -0.681 55.745 56.400 0.043 0.000 0.934 243 E CB 0.856 30.583 29.700 0.044 0.000 0.943 243 E HN 0.600 nan 8.360 nan 0.000 0.444 244 A N 2.431 125.254 122.820 0.005 0.000 2.304 244 A HA 0.283 4.604 4.320 0.001 0.000 0.271 244 A C -0.242 177.253 177.584 -0.147 0.000 1.091 244 A CA -0.332 51.695 52.037 -0.017 0.000 0.812 244 A CB 0.795 19.756 19.000 -0.065 0.000 1.056 244 A HN 0.758 nan 8.150 nan 0.000 0.489 245 D N 0.391 120.638 120.400 -0.254 0.000 2.312 245 D HA 0.082 4.723 4.640 0.001 0.000 0.229 245 D C -0.936 175.206 176.300 -0.264 0.000 1.337 245 D CA -0.301 53.457 54.000 -0.402 0.000 0.964 245 D CB 0.805 41.042 40.800 -0.938 0.000 1.456 245 D HN 0.520 nan 8.370 nan 0.000 0.547 246 D N 1.686 121.991 120.400 -0.159 0.000 2.323 246 D HA -0.058 4.583 4.640 0.001 0.000 0.239 246 D C 1.189 177.548 176.300 0.099 0.000 1.129 246 D CA 0.169 54.114 54.000 -0.092 0.000 0.865 246 D CB -0.018 40.744 40.800 -0.062 0.000 0.913 246 D HN 0.319 nan 8.370 nan 0.000 0.517 247 T N -4.328 110.247 114.554 0.035 0.000 3.015 247 T HA 0.307 4.658 4.350 0.001 0.000 0.250 247 T C 1.122 175.968 174.700 0.245 0.000 1.057 247 T CA 0.165 62.340 62.100 0.125 0.000 1.066 247 T CB 0.335 69.237 68.868 0.058 0.000 0.959 247 T HN 0.115 nan 8.240 nan 0.000 0.488 248 G N -0.415 108.471 108.800 0.144 0.000 2.552 248 G HA2 0.586 4.547 3.960 0.001 0.000 0.324 248 G HA3 0.586 4.547 3.960 0.001 0.000 0.324 248 G C -1.659 173.381 174.900 0.233 0.000 1.217 248 G CA -1.008 44.282 45.100 0.317 0.000 0.989 248 G HN 0.305 nan 8.290 nan 0.000 0.490 249 Y N -0.563 119.911 120.300 0.289 0.000 2.330 249 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 249 Y C 0.275 176.228 175.900 0.088 0.000 1.036 249 Y CA -0.510 57.684 58.100 0.157 0.000 1.125 249 Y CB 1.963 40.420 38.460 -0.005 0.000 1.194 249 Y HN 0.359 nan 8.280 nan 0.000 0.469 250 L N 5.609 126.857 121.223 0.042 0.000 2.319 250 L HA 0.400 4.741 4.340 0.001 0.000 0.280 250 L C -1.067 175.663 176.870 -0.234 0.000 1.099 250 L CA -0.070 54.547 54.840 -0.372 0.000 0.828 250 L CB -0.028 41.795 42.059 -0.393 0.000 1.150 250 L HN 0.368 nan 8.230 nan 0.000 0.442 251 I N 5.689 125.987 120.570 -0.454 0.000 2.474 251 I HA 0.495 4.666 4.170 0.001 0.000 0.294 251 I C -0.444 175.391 176.117 -0.469 0.000 1.005 251 I CA -0.559 60.437 61.300 -0.507 0.000 1.113 251 I CB 1.490 38.897 38.000 -0.988 0.000 1.289 251 I HN 0.777 nan 8.210 nan 0.000 0.436 252 N N 3.996 122.472 118.700 -0.372 0.000 2.610 252 N HA 0.371 5.111 4.740 0.001 0.000 0.264 252 N C -1.386 173.952 175.510 -0.288 0.000 1.348 252 N CA -0.401 52.355 53.050 -0.489 0.000 0.819 252 N CB 1.849 39.721 38.487 -1.026 0.000 1.521 252 N HN 0.416 nan 8.380 nan 0.000 0.497 253 C N 0.192 119.334 119.300 -0.264 0.000 2.539 253 C HA 0.738 5.199 4.460 0.001 0.000 0.392 253 C C 1.377 176.307 174.990 -0.100 0.000 1.269 253 C CA 0.038 58.937 59.018 -0.198 0.000 2.250 253 C CB 0.271 27.930 27.740 -0.136 0.000 2.584 253 C HN 0.760 nan 8.230 nan 0.000 0.589 254 G N 0.879 109.657 108.800 -0.037 0.000 2.552 254 G HA2 0.434 4.394 3.960 0.001 0.000 0.318 254 G HA3 0.434 4.394 3.960 0.001 0.000 0.318 254 G C 0.856 175.813 174.900 0.096 0.000 1.240 254 G CA 0.267 45.416 45.100 0.083 0.000 1.002 254 G HN 0.861 nan 8.290 nan 0.000 0.493 255 S N -1.275 114.535 115.700 0.184 0.000 2.447 255 S HA -0.187 4.283 4.470 0.001 0.000 0.233 255 S C 1.861 176.496 174.600 0.058 0.000 1.006 255 S CA 1.137 59.438 58.200 0.168 0.000 0.957 255 S CB -0.459 62.883 63.200 0.238 0.000 0.773 255 S HN 0.578 nan 8.310 nan 0.000 0.507 256 Y N 1.565 121.712 120.300 -0.255 0.000 2.242 256 Y HA 0.028 4.579 4.550 0.001 0.000 0.291 256 Y C 2.424 178.229 175.900 -0.158 0.000 1.137 256 Y CA 1.576 59.367 58.100 -0.514 0.000 1.181 256 Y CB -0.411 37.566 38.460 -0.805 0.000 0.989 256 Y HN 0.333 nan 8.280 nan 0.000 0.527 257 M N 0.109 119.686 119.600 -0.039 0.000 2.117 257 M HA -0.117 4.364 4.480 0.001 0.000 0.262 257 M C 2.224 178.487 176.300 -0.061 0.000 1.065 257 M CA 2.067 57.324 55.300 -0.071 0.000 1.114 257 M CB -0.628 31.904 32.600 -0.115 0.000 1.361 257 M HN 0.238 nan 8.290 nan 0.000 0.408 258 A N -1.011 121.792 122.820 -0.027 0.000 1.902 258 A HA -0.243 4.078 4.320 0.001 0.000 0.217 258 A C 2.311 179.860 177.584 -0.058 0.000 1.181 258 A CA 2.019 54.048 52.037 -0.013 0.000 0.623 258 A CB -1.415 17.604 19.000 0.031 0.000 0.818 258 A HN 0.784 nan 8.150 nan 0.000 0.443 259 H N -0.044 118.908 119.070 -0.196 0.000 2.321 259 H HA -0.070 4.486 4.556 0.001 0.000 0.300 259 H C 1.929 177.087 175.328 -0.284 0.000 1.087 259 H CA 1.887 57.788 56.048 -0.245 0.000 1.319 259 H CB -0.153 29.402 29.762 -0.345 0.000 1.379 259 H HN 0.420 nan 8.280 nan 0.000 0.501 260 L N 0.534 121.525 121.223 -0.387 0.000 2.131 260 L HA -0.124 4.217 4.340 0.001 0.000 0.210 260 L C 2.427 178.973 176.870 -0.539 0.000 1.092 260 L CA 1.740 56.359 54.840 -0.368 0.000 0.759 260 L CB -0.331 41.676 42.059 -0.087 0.000 0.903 260 L HN 0.430 nan 8.230 nan 0.000 0.435 261 T N -4.676 109.589 114.554 -0.482 0.000 3.105 261 T HA 0.039 4.390 4.350 0.001 0.000 0.253 261 T C 0.882 175.347 174.700 -0.391 0.000 1.047 261 T CA -0.122 61.599 62.100 -0.631 0.000 0.944 261 T CB -0.384 68.254 68.868 -0.385 0.000 1.016 261 T HN 0.435 nan 8.240 nan 0.000 0.544 262 N N 2.247 120.759 118.700 -0.314 0.000 2.735 262 N HA -0.299 4.441 4.740 0.001 0.000 0.248 262 N C 0.134 175.593 175.510 -0.085 0.000 1.083 262 N CA 0.807 53.742 53.050 -0.192 0.000 0.703 262 N CB -1.395 36.983 38.487 -0.183 0.000 1.005 262 N HN 0.806 nan 8.380 nan 0.000 0.550 263 N N -2.141 116.525 118.700 -0.056 0.000 2.878 263 N HA -0.296 4.445 4.740 0.001 0.000 0.247 263 N C 0.620 176.166 175.510 0.059 0.000 1.021 263 N CA 0.964 54.018 53.050 0.007 0.000 0.873 263 N CB -1.084 37.408 38.487 0.009 0.000 1.128 263 N HN 0.573 nan 8.380 nan 0.000 0.571 264 Y N 0.527 120.771 120.300 -0.093 0.000 2.145 264 Y HA -0.081 4.470 4.550 0.001 0.000 0.286 264 Y C 0.296 176.277 175.900 0.135 0.000 1.145 264 Y CA 1.793 59.860 58.100 -0.056 0.000 1.148 264 Y CB 0.007 38.346 38.460 -0.201 0.000 0.981 264 Y HN 0.209 nan 8.280 nan 0.000 0.507 265 Y N 2.583 122.853 120.300 -0.050 0.000 2.491 265 Y HA 0.262 4.813 4.550 0.001 0.000 0.334 265 Y C 0.168 176.030 175.900 -0.063 0.000 0.969 265 Y CA -1.408 56.632 58.100 -0.099 0.000 1.241 265 Y CB 0.415 38.874 38.460 -0.002 0.000 1.105 265 Y HN -0.159 nan 8.280 nan 0.000 0.503 266 K N 1.912 122.354 120.400 0.070 0.000 2.219 266 K HA 0.399 4.720 4.320 0.001 0.000 0.258 266 K C -0.054 176.552 176.600 0.010 0.000 1.008 266 K CA -0.446 55.860 56.287 0.032 0.000 0.928 266 K CB 0.766 33.272 32.500 0.011 0.000 0.983 266 K HN 0.620 nan 8.250 nan 0.000 0.484 267 A N 4.209 127.044 122.820 0.025 0.000 2.310 267 A HA 0.263 4.584 4.320 0.001 0.000 0.300 267 A C -2.136 175.471 177.584 0.038 0.000 1.269 267 A CA -1.529 50.522 52.037 0.022 0.000 0.909 267 A CB -0.283 18.765 19.000 0.079 0.000 1.144 267 A HN 0.381 nan 8.150 nan 0.000 0.540 268 P HA 0.126 nan 4.420 nan 0.000 0.271 268 P C -0.353 177.095 177.300 0.248 0.000 1.216 268 P CA -0.077 63.065 63.100 0.069 0.000 0.776 268 P CB 0.698 32.385 31.700 -0.022 0.000 0.881 269 I N 4.819 125.514 120.570 0.208 0.000 2.416 269 I HA 0.182 4.353 4.170 0.001 0.000 0.288 269 I C 1.131 177.451 176.117 0.338 0.000 1.051 269 I CA 0.228 61.667 61.300 0.232 0.000 1.375 269 I CB -0.338 37.751 38.000 0.148 0.000 1.407 269 I HN 0.606 nan 8.210 nan 0.000 0.516 270 H N 6.325 125.494 119.070 0.165 0.000 2.990 270 H HA 0.770 5.327 4.556 0.001 0.000 0.343 270 H C -1.119 174.351 175.328 0.237 0.000 1.270 270 H CA -1.105 55.084 56.048 0.235 0.000 1.118 270 H CB 2.173 32.080 29.762 0.242 0.000 1.861 270 H HN 0.638 nan 8.280 nan 0.000 0.544 271 R N 0.074 120.775 120.500 0.335 0.000 2.781 271 R HA 0.661 5.002 4.340 0.001 0.000 0.269 271 R C -1.882 174.582 176.300 0.274 0.000 1.025 271 R CA -1.086 55.191 56.100 0.294 0.000 0.914 271 R CB 1.683 32.082 30.300 0.164 0.000 1.236 271 R HN 0.258 nan 8.270 nan 0.000 0.465 272 V N 2.027 122.102 119.914 0.268 0.000 2.357 272 V HA 0.322 4.442 4.120 0.001 0.000 0.284 272 V C -0.053 176.107 176.094 0.110 0.000 1.018 272 V CA -0.879 61.529 62.300 0.180 0.000 0.841 272 V CB 1.365 33.321 31.823 0.222 0.000 0.991 272 V HN 0.604 nan 8.190 nan 0.000 0.437 273 K N 3.024 123.449 120.400 0.041 0.000 2.295 273 K HA 0.106 4.427 4.320 0.001 0.000 0.270 273 K C -0.327 176.300 176.600 0.045 0.000 1.011 273 K CA -0.394 55.917 56.287 0.039 0.000 0.953 273 K CB 1.068 33.563 32.500 -0.007 0.000 0.956 273 K HN 0.696 nan 8.250 nan 0.000 0.477 274 W N 3.672 124.924 121.300 -0.081 0.000 2.303 274 W HA 0.222 4.883 4.660 0.002 0.000 0.318 274 W C -1.139 175.289 176.519 -0.151 0.000 1.362 274 W CA -0.216 57.052 57.345 -0.128 0.000 1.234 274 W CB 0.423 29.786 29.460 -0.161 0.000 1.248 274 W HN 0.100 nan 8.180 nan 0.000 0.546 275 V N 7.359 126.765 119.914 -0.847 0.000 2.577 275 V HA 0.123 4.244 4.120 0.001 0.000 0.303 275 V C -0.280 175.246 176.094 -0.948 0.000 1.042 275 V CA -1.193 60.559 62.300 -0.913 0.000 0.872 275 V CB 1.650 33.214 31.823 -0.432 0.000 0.998 275 V HN 0.509 nan 8.190 nan 0.000 0.423 276 N N 3.660 121.777 118.700 -0.972 0.000 2.663 276 N HA 0.605 5.345 4.740 0.001 0.000 0.250 276 N C -0.455 175.084 175.510 0.048 0.000 1.129 276 N CA 0.251 53.093 53.050 -0.346 0.000 0.995 276 N CB 0.729 39.107 38.487 -0.182 0.000 1.324 276 N HN 0.980 nan 8.380 nan 0.000 0.512 277 A N 1.885 124.764 122.820 0.097 0.000 2.566 277 A HA 0.389 4.710 4.320 0.001 0.000 0.297 277 A C -0.938 176.744 177.584 0.163 0.000 1.059 277 A CA -0.780 51.333 52.037 0.127 0.000 0.691 277 A CB 1.022 20.013 19.000 -0.015 0.000 1.282 277 A HN 0.416 nan 8.150 nan 0.000 0.401 278 E N 1.466 121.759 120.200 0.156 0.000 2.180 278 E HA 0.502 4.853 4.350 0.001 0.000 0.283 278 E C 0.170 176.832 176.600 0.104 0.000 1.061 278 E CA 0.163 56.651 56.400 0.146 0.000 0.861 278 E CB 0.132 29.901 29.700 0.116 0.000 1.056 278 E HN 0.627 nan 8.360 nan 0.000 0.407 279 R N 2.383 122.963 120.500 0.134 0.000 2.752 279 R HA 0.488 4.828 4.340 0.001 0.000 0.271 279 R C -0.933 175.478 176.300 0.184 0.000 1.026 279 R CA -1.041 55.131 56.100 0.121 0.000 0.901 279 R CB 1.081 31.414 30.300 0.055 0.000 1.243 279 R HN 0.379 nan 8.270 nan 0.000 0.463 280 Q N 0.469 120.374 119.800 0.175 0.000 2.345 280 Q HA 0.473 4.813 4.340 0.001 0.000 0.268 280 Q C -1.269 174.849 176.000 0.197 0.000 1.054 280 Q CA -1.037 54.907 55.803 0.235 0.000 0.835 280 Q CB 2.571 31.476 28.738 0.278 0.000 1.339 280 Q HN 0.572 nan 8.270 nan 0.000 0.447 281 S N 2.501 118.348 115.700 0.244 0.000 2.756 281 S HA 0.507 4.978 4.470 0.001 0.000 0.303 281 S C -1.218 173.495 174.600 0.188 0.000 1.135 281 S CA -0.575 57.738 58.200 0.189 0.000 1.066 281 S CB 0.281 63.630 63.200 0.249 0.000 1.008 281 S HN 0.546 nan 8.310 nan 0.000 0.482 282 L N 6.725 128.061 121.223 0.189 0.000 2.502 282 L HA 0.450 4.791 4.340 0.001 0.000 0.247 282 L C -2.335 174.623 176.870 0.147 0.000 1.180 282 L CA -1.760 53.200 54.840 0.199 0.000 0.956 282 L CB 1.125 43.342 42.059 0.262 0.000 1.282 282 L HN 0.421 nan 8.230 nan 0.000 0.470 283 P HA 0.114 nan 4.420 nan 0.000 0.278 283 P C -1.068 176.088 177.300 -0.241 0.000 1.238 283 P CA -0.180 62.778 63.100 -0.237 0.000 0.794 283 P CB 1.331 32.653 31.700 -0.631 0.000 0.955 284 F N 3.298 122.997 119.950 -0.419 0.000 2.427 284 F HA 0.465 4.994 4.527 0.003 0.000 0.348 284 F C -1.130 174.396 175.800 -0.458 0.000 1.125 284 F CA -1.419 56.356 58.000 -0.374 0.000 0.989 284 F CB 0.533 39.372 39.000 -0.268 0.000 1.165 284 F HN 0.088 nan 8.300 nan 0.000 0.442 285 F N 6.159 125.819 119.950 -0.482 0.000 2.390 285 F HA 0.360 4.888 4.527 0.002 0.000 0.361 285 F C 0.049 175.437 175.800 -0.686 0.000 1.124 285 F CA -0.939 56.814 58.000 -0.413 0.000 1.149 285 F CB 0.943 39.815 39.000 -0.213 0.000 1.160 285 F HN 0.062 nan 8.300 nan 0.000 0.501 286 V N 4.880 124.541 119.914 -0.422 0.000 2.370 286 V HA 0.098 4.219 4.120 0.001 0.000 0.257 286 V C -0.090 175.797 176.094 -0.346 0.000 1.064 286 V CA -0.302 61.682 62.300 -0.526 0.000 0.975 286 V CB -0.525 30.947 31.823 -0.585 0.000 1.067 286 V HN 0.625 nan 8.190 nan 0.000 0.485 287 N N 4.497 123.033 118.700 -0.274 0.000 2.370 287 N HA 0.633 5.374 4.740 0.001 0.000 0.303 287 N C -0.193 175.051 175.510 -0.443 0.000 1.103 287 N CA -0.620 52.196 53.050 -0.390 0.000 0.848 287 N CB 2.523 40.982 38.487 -0.046 0.000 1.235 287 N HN 0.353 nan 8.380 nan 0.000 0.496 288 L N -0.137 120.451 121.223 -1.059 0.000 2.946 288 L HA 0.548 4.889 4.340 0.001 0.000 0.189 288 L C 1.562 178.360 176.870 -0.119 0.000 1.249 288 L CA -0.878 53.709 54.840 -0.421 0.000 1.098 288 L CB -0.060 41.696 42.059 -0.504 0.000 2.064 288 L HN 0.449 nan 8.230 nan 0.000 0.522 289 G N -2.069 106.777 108.800 0.075 0.000 2.537 289 G HA2 0.106 4.067 3.960 0.001 0.000 0.273 289 G HA3 0.106 4.067 3.960 0.001 0.000 0.273 289 G C -0.013 175.050 174.900 0.272 0.000 1.189 289 G CA -0.176 45.060 45.100 0.227 0.000 0.881 289 G HN 0.543 nan 8.290 nan 0.000 0.535 290 Y N -0.319 120.124 120.300 0.239 0.000 2.207 290 Y HA -0.126 4.425 4.550 0.001 0.000 0.287 290 Y C 1.849 177.864 175.900 0.191 0.000 1.156 290 Y CA 2.238 60.479 58.100 0.235 0.000 1.182 290 Y CB 0.480 39.135 38.460 0.325 0.000 0.979 290 Y HN 0.399 nan 8.280 nan 0.000 0.521 291 D N -0.731 119.819 120.400 0.250 0.000 2.363 291 D HA 0.094 4.735 4.640 0.001 0.000 0.214 291 D C 0.025 176.397 176.300 0.119 0.000 1.093 291 D CA 0.182 54.271 54.000 0.148 0.000 0.837 291 D CB 0.118 41.034 40.800 0.194 0.000 0.948 291 D HN 0.045 nan 8.370 nan 0.000 0.507 292 S N 0.292 116.068 115.700 0.125 0.000 2.537 292 S HA 0.230 4.701 4.470 0.001 0.000 0.286 292 S C 0.220 174.830 174.600 0.018 0.000 1.299 292 S CA -0.193 58.048 58.200 0.068 0.000 1.067 292 S CB 1.423 64.646 63.200 0.039 0.000 0.864 292 S HN -0.078 nan 8.310 nan 0.000 0.494 293 V N 5.170 125.056 119.914 -0.048 0.000 2.569 293 V HA 0.454 4.574 4.120 0.001 0.000 0.301 293 V C -0.404 175.636 176.094 -0.090 0.000 1.044 293 V CA -0.547 61.765 62.300 0.019 0.000 0.874 293 V CB 1.510 33.367 31.823 0.056 0.000 1.002 293 V HN 0.758 nan 8.190 nan 0.000 0.424 294 I N 3.391 123.961 120.570 -0.000 0.000 2.404 294 I HA 0.406 4.577 4.170 0.001 0.000 0.293 294 I C -0.422 175.740 176.117 0.075 0.000 0.992 294 I CA -0.557 60.721 61.300 -0.037 0.000 1.149 294 I CB 1.757 39.751 38.000 -0.011 0.000 1.315 294 I HN 0.534 nan 8.210 nan 0.000 0.446 295 D N 8.260 128.715 120.400 0.091 0.000 2.383 295 D HA 0.182 4.823 4.640 0.001 0.000 0.252 295 D C -2.238 174.178 176.300 0.192 0.000 1.166 295 D CA -1.058 53.010 54.000 0.114 0.000 0.879 295 D CB 0.539 41.397 40.800 0.097 0.000 1.164 295 D HN 0.152 nan 8.370 nan 0.000 0.462 296 P HA 0.173 nan 4.420 nan 0.000 0.269 296 P C -0.613 176.770 177.300 0.139 0.000 1.209 296 P CA -0.098 62.997 63.100 -0.009 0.000 0.776 296 P CB 0.343 31.878 31.700 -0.275 0.000 0.876 297 F N -1.106 118.787 119.950 -0.094 0.000 2.692 297 F HA 0.738 5.265 4.527 0.001 0.000 0.320 297 F C -1.114 174.608 175.800 -0.131 0.000 1.123 297 F CA -1.111 56.830 58.000 -0.099 0.000 0.961 297 F CB 1.580 40.522 39.000 -0.095 0.000 1.383 297 F HN 0.039 nan 8.300 nan 0.000 0.483 298 D N 1.246 121.614 120.400 -0.054 0.000 2.402 298 D HA 0.395 5.036 4.640 0.001 0.000 0.252 298 D C -2.302 173.902 176.300 -0.160 0.000 1.294 298 D CA -2.383 51.502 54.000 -0.191 0.000 0.948 298 D CB 2.056 42.774 40.800 -0.136 0.000 1.202 298 D HN 0.180 nan 8.370 nan 0.000 0.561 299 P HA 0.048 nan 4.420 nan 0.000 0.239 299 P C 0.816 177.848 177.300 -0.447 0.000 1.184 299 P CA 0.483 63.339 63.100 -0.407 0.000 0.760 299 P CB 0.293 31.526 31.700 -0.779 0.000 0.884 300 R N -0.960 119.339 120.500 -0.336 0.000 2.312 300 R HA 0.120 4.461 4.340 0.001 0.000 0.205 300 R C 0.420 176.656 176.300 -0.108 0.000 0.904 300 R CA 0.200 56.187 56.100 -0.187 0.000 1.052 300 R CB 0.274 30.520 30.300 -0.090 0.000 1.014 300 R HN 0.153 nan 8.270 nan 0.000 0.503 301 E N 0.236 120.373 120.200 -0.104 0.000 2.191 301 E HA 0.152 4.503 4.350 0.001 0.000 0.278 301 E C -1.915 174.649 176.600 -0.060 0.000 0.972 301 E CA -2.296 54.064 56.400 -0.066 0.000 0.804 301 E CB 1.465 31.133 29.700 -0.054 0.000 1.110 301 E HN -0.171 nan 8.360 nan 0.000 0.394 302 P HA -0.200 nan 4.420 nan 0.000 0.216 302 P C 0.723 177.999 177.300 -0.041 0.000 1.157 302 P CA 1.523 64.598 63.100 -0.042 0.000 0.880 302 P CB 0.239 31.920 31.700 -0.031 0.000 0.791 303 N N -1.653 117.026 118.700 -0.034 0.000 2.398 303 N HA 0.082 4.822 4.740 0.001 0.000 0.188 303 N C 1.201 176.694 175.510 -0.028 0.000 1.122 303 N CA 0.789 53.821 53.050 -0.030 0.000 0.866 303 N CB -1.183 37.291 38.487 -0.022 0.000 0.970 303 N HN 0.192 nan 8.380 nan 0.000 0.462 304 G N -0.184 108.598 108.800 -0.030 0.000 2.180 304 G HA2 -0.382 3.579 3.960 0.001 0.000 0.263 304 G HA3 -0.382 3.579 3.960 0.001 0.000 0.263 304 G C -0.125 174.789 174.900 0.024 0.000 0.989 304 G CA 0.690 45.787 45.100 -0.005 0.000 0.692 304 G HN 0.523 nan 8.290 nan 0.000 0.526 305 K N 0.175 120.575 120.400 0.001 0.000 2.154 305 K HA 0.566 4.887 4.320 0.001 0.000 0.264 305 K C 0.258 176.851 176.600 -0.012 0.000 1.008 305 K CA 0.236 56.527 56.287 0.006 0.000 0.937 305 K CB 1.341 33.839 32.500 -0.003 0.000 1.002 305 K HN 0.195 nan 8.250 nan 0.000 0.469 306 S N 0.720 116.411 115.700 -0.016 0.000 2.542 306 S HA 0.220 4.691 4.470 0.001 0.000 0.293 306 S C -0.708 173.867 174.600 -0.042 0.000 1.089 306 S CA -0.843 57.326 58.200 -0.051 0.000 0.961 306 S CB 1.090 64.235 63.200 -0.092 0.000 1.062 306 S HN 0.501 nan 8.310 nan 0.000 0.483 307 D N 2.598 122.972 120.400 -0.044 0.000 2.538 307 D HA 0.212 4.852 4.640 0.001 0.000 0.234 307 D C 0.108 176.392 176.300 -0.027 0.000 1.191 307 D CA 0.130 54.114 54.000 -0.026 0.000 0.828 307 D CB 0.133 40.924 40.800 -0.016 0.000 0.981 307 D HN 0.345 nan 8.370 nan 0.000 0.490 308 R N 0.726 121.192 120.500 -0.058 0.000 2.540 308 R HA 0.292 4.632 4.340 0.001 0.000 0.287 308 R C 0.337 176.628 176.300 -0.014 0.000 0.980 308 R CA -0.626 55.442 56.100 -0.053 0.000 0.966 308 R CB 1.705 31.870 30.300 -0.224 0.000 1.106 308 R HN -0.078 nan 8.270 nan 0.000 0.480 309 E N 2.159 122.404 120.200 0.076 0.000 2.248 309 E HA 0.295 4.646 4.350 0.001 0.000 0.272 309 E C -2.275 174.411 176.600 0.144 0.000 1.008 309 E CA -2.232 54.217 56.400 0.083 0.000 0.856 309 E CB 0.975 30.719 29.700 0.074 0.000 1.120 309 E HN 0.292 nan 8.360 nan 0.000 0.397 310 P HA 0.076 nan 4.420 nan 0.000 0.268 310 P C -0.718 176.662 177.300 0.134 0.000 1.205 310 P CA -0.216 62.962 63.100 0.131 0.000 0.771 310 P CB 0.351 32.103 31.700 0.086 0.000 0.858 311 L N 2.758 124.076 121.223 0.159 0.000 2.406 311 L HA 0.443 4.784 4.340 0.001 0.000 0.272 311 L C -0.072 176.898 176.870 0.166 0.000 0.980 311 L CA -0.494 54.407 54.840 0.102 0.000 0.831 311 L CB 1.428 43.471 42.059 -0.028 0.000 1.253 311 L HN 0.410 nan 8.230 nan 0.000 0.406 312 S N 3.361 119.106 115.700 0.076 0.000 2.579 312 S HA 0.077 4.547 4.470 0.001 0.000 0.275 312 S C 1.024 175.613 174.600 -0.018 0.000 1.345 312 S CA 0.068 58.292 58.200 0.040 0.000 1.031 312 S CB 0.327 63.505 63.200 -0.036 0.000 0.892 312 S HN 0.676 nan 8.310 nan 0.000 0.529 313 Y N 3.049 123.256 120.300 -0.154 0.000 2.200 313 Y HA 0.064 4.615 4.550 0.001 0.000 0.290 313 Y C 2.384 178.175 175.900 -0.182 0.000 1.137 313 Y CA 2.053 59.987 58.100 -0.276 0.000 1.163 313 Y CB -0.907 37.337 38.460 -0.359 0.000 0.988 313 Y HN 0.901 nan 8.280 nan 0.000 0.518 314 G N -0.403 108.252 108.800 -0.241 0.000 2.418 314 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 314 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 314 G C 1.274 175.952 174.900 -0.370 0.000 1.158 314 G CA 1.271 46.048 45.100 -0.538 0.000 0.771 314 G HN 0.336 nan 8.290 nan 0.000 0.545 315 D N -0.574 119.634 120.400 -0.320 0.000 2.097 315 D HA -0.129 4.512 4.640 0.001 0.000 0.195 315 D C 1.950 178.166 176.300 -0.139 0.000 0.989 315 D CA 0.909 54.811 54.000 -0.164 0.000 0.827 315 D CB -0.489 40.248 40.800 -0.105 0.000 0.966 315 D HN 0.391 nan 8.370 nan 0.000 0.456 316 Y N 1.136 121.268 120.300 -0.280 0.000 2.128 316 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 316 Y C 2.111 177.820 175.900 -0.319 0.000 1.154 316 Y CA 1.280 59.192 58.100 -0.314 0.000 1.149 316 Y CB -0.465 37.735 38.460 -0.432 0.000 0.976 316 Y HN -0.021 nan 8.280 nan 0.000 0.505 317 L N 1.080 122.015 121.223 -0.480 0.000 2.044 317 L HA -0.191 4.150 4.340 0.001 0.000 0.205 317 L C 2.641 179.343 176.870 -0.279 0.000 1.075 317 L CA 2.299 56.887 54.840 -0.421 0.000 0.747 317 L CB -1.109 40.879 42.059 -0.119 0.000 0.903 317 L HN 0.565 nan 8.230 nan 0.000 0.435 318 Q N -0.988 118.719 119.800 -0.155 0.000 2.084 318 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 318 Q C 1.949 177.868 176.000 -0.136 0.000 0.978 318 Q CA 2.023 57.772 55.803 -0.090 0.000 0.844 318 Q CB -0.980 27.760 28.738 0.004 0.000 0.898 318 Q HN 0.647 nan 8.270 nan 0.000 0.426 319 N N 1.084 119.682 118.700 -0.171 0.000 2.120 319 N HA -0.134 4.606 4.740 0.001 0.000 0.188 319 N C 1.975 177.356 175.510 -0.216 0.000 1.024 319 N CA 1.947 54.898 53.050 -0.166 0.000 0.852 319 N CB -0.502 37.891 38.487 -0.156 0.000 1.003 319 N HN 0.367 nan 8.380 nan 0.000 0.424 320 G N 0.592 109.180 108.800 -0.354 0.000 2.421 320 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 320 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 320 G C 1.513 176.259 174.900 -0.258 0.000 1.171 320 G CA 0.750 45.621 45.100 -0.381 0.000 0.775 320 G HN 0.300 nan 8.290 nan 0.000 0.543 321 L N 0.193 121.274 121.223 -0.237 0.000 2.056 321 L HA -0.071 4.270 4.340 0.001 0.000 0.207 321 L C 3.000 179.799 176.870 -0.119 0.000 1.078 321 L CA 0.452 55.190 54.840 -0.170 0.000 0.749 321 L CB -0.478 41.496 42.059 -0.142 0.000 0.901 321 L HN 0.093 nan 8.230 nan 0.000 0.433 322 V N -1.034 118.814 119.914 -0.110 0.000 2.427 322 V HA -0.244 3.877 4.120 0.001 0.000 0.248 322 V C 2.559 178.600 176.094 -0.088 0.000 1.051 322 V CA 1.896 64.145 62.300 -0.084 0.000 1.048 322 V CB -0.223 31.556 31.823 -0.073 0.000 0.666 322 V HN 0.356 nan 8.190 nan 0.000 0.456 323 S N -0.397 115.239 115.700 -0.106 0.000 2.383 323 S HA -0.065 4.406 4.470 0.001 0.000 0.227 323 S C 1.896 176.430 174.600 -0.111 0.000 1.026 323 S CA 1.181 59.320 58.200 -0.102 0.000 0.981 323 S CB -0.269 62.867 63.200 -0.108 0.000 0.818 323 S HN 0.477 nan 8.310 nan 0.000 0.472 324 L N 0.887 122.041 121.223 -0.115 0.000 2.093 324 L HA -0.068 4.273 4.340 0.001 0.000 0.208 324 L C 1.979 178.800 176.870 -0.083 0.000 1.085 324 L CA 1.296 56.071 54.840 -0.108 0.000 0.755 324 L CB -0.291 41.711 42.059 -0.095 0.000 0.904 324 L HN 0.331 nan 8.230 nan 0.000 0.435 325 I N 0.026 120.560 120.570 -0.060 0.000 2.179 325 I HA -0.352 3.819 4.170 0.001 0.000 0.242 325 I C 2.040 178.119 176.117 -0.062 0.000 1.088 325 I CA 1.779 63.057 61.300 -0.037 0.000 1.357 325 I CB -0.388 37.594 38.000 -0.030 0.000 1.051 325 I HN 0.357 nan 8.210 nan 0.000 0.409 326 N N 0.320 118.975 118.700 -0.075 0.000 2.149 326 N HA -0.239 4.502 4.740 0.001 0.000 0.188 326 N C 1.913 177.362 175.510 -0.102 0.000 1.019 326 N CA 1.004 54.007 53.050 -0.078 0.000 0.857 326 N CB -0.061 38.383 38.487 -0.071 0.000 0.997 326 N HN 0.315 nan 8.380 nan 0.000 0.426 327 K N 0.771 121.087 120.400 -0.140 0.000 2.044 327 K HA -0.000 4.321 4.320 0.001 0.000 0.204 327 K C 0.564 177.014 176.600 -0.251 0.000 1.049 327 K CA 1.113 57.278 56.287 -0.203 0.000 0.945 327 K CB 0.240 32.575 32.500 -0.275 0.000 0.724 327 K HN 0.091 nan 8.250 nan 0.000 0.440 328 N N -0.480 118.058 118.700 -0.270 0.000 2.184 328 N HA 0.154 4.895 4.740 0.001 0.000 0.206 328 N C -0.514 174.891 175.510 -0.175 0.000 1.151 328 N CA 0.718 53.548 53.050 -0.367 0.000 0.878 328 N CB 1.511 39.542 38.487 -0.760 0.000 1.014 328 N HN 0.400 nan 8.380 nan 0.000 0.512 329 G N 0.943 109.698 108.800 -0.075 0.000 2.699 329 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 329 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 329 G C -0.736 174.204 174.900 0.066 0.000 1.301 329 G CA -0.871 44.228 45.100 -0.003 0.000 0.816 329 G HN 0.267 nan 8.290 nan 0.000 0.595 330 Q N 0.213 120.044 119.800 0.051 0.000 2.297 330 Q HA 0.563 4.903 4.340 0.001 0.000 0.267 330 Q C 1.129 177.234 176.000 0.175 0.000 1.006 330 Q CA 0.859 56.708 55.803 0.077 0.000 0.896 330 Q CB 0.524 29.247 28.738 -0.024 0.000 1.186 330 Q HN 1.311 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.700 114.554 0.244 0.000 3.816 331 T HA 0.000 4.351 4.350 0.001 0.000 0.228 331 T CA 0.000 62.228 62.100 0.213 0.000 1.349 331 T CB 0.000 68.901 68.868 0.055 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658