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 3gye_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLQVNLLNN TFANPFMNAA GVMCTTTEEL VAMTESASGS LVSKSCTPAL DATA SEQUENCE REGNPTPRYQ ALPLGSINSM GLPNNGFDFY LAYAAEQHDY GKKPLFLSMS DATA SEQUENCE GLSMRENVEM CKRLAAVATE KGVILELNLX XXXXXXXXXX XXDFDAMRQC DATA SEQUENCE LTAVSEVYPH SFGVKMPPYF DFAHFDAAAE ILNEFPKVQF ITCINSIGNG DATA SEQUENCE LVIDAETESV VIKPKQGFGG LGGRYVLPTA LANINAFYRR CPGKLIFGCG DATA SEQUENCE GVYTGEDAFL HVLAGASMVQ VGTALQEEGP SIFERLTSEL LGVMAKKRYQ DATA SEQUENCE TLDEFRGKVR TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 S N 1.656 117.411 115.700 0.092 0.000 2.546 2 S HA 0.677 5.146 4.470 -0.002 0.000 0.272 2 S C -0.561 174.087 174.600 0.081 0.000 1.140 2 S CA -0.696 57.551 58.200 0.078 0.000 0.920 2 S CB 1.372 64.609 63.200 0.061 0.000 1.083 2 S HN 0.815 nan 8.310 nan 0.000 0.476 3 L N 3.158 124.427 121.223 0.077 0.000 2.653 3 L HA 0.334 4.672 4.340 -0.002 0.000 0.231 3 L C 1.243 178.128 176.870 0.024 0.000 1.153 3 L CA -0.046 54.828 54.840 0.057 0.000 0.933 3 L CB -0.179 41.933 42.059 0.087 0.000 1.175 3 L HN 0.692 nan 8.230 nan 0.000 0.473 4 Q N 1.531 121.355 119.800 0.039 0.000 2.315 4 Q HA 0.176 4.515 4.340 -0.002 0.000 0.289 4 Q C -0.995 175.020 176.000 0.025 0.000 1.044 4 Q CA 0.236 56.067 55.803 0.047 0.000 0.920 4 Q CB 1.021 29.789 28.738 0.050 0.000 1.214 4 Q HN 0.044 nan 8.270 nan 0.000 0.392 5 V N 4.615 124.569 119.914 0.066 0.000 2.656 5 V HA 0.422 4.541 4.120 -0.002 0.000 0.307 5 V C -0.543 175.664 176.094 0.188 0.000 1.051 5 V CA -0.948 61.379 62.300 0.044 0.000 0.893 5 V CB 2.118 33.881 31.823 -0.100 0.000 0.999 5 V HN 0.840 nan 8.190 nan 0.000 0.426 6 N N 4.581 123.363 118.700 0.137 0.000 2.442 6 N HA 0.760 5.499 4.740 -0.002 0.000 0.274 6 N C -1.375 174.242 175.510 0.177 0.000 1.002 6 N CA -0.298 52.856 53.050 0.174 0.000 0.910 6 N CB 2.520 41.064 38.487 0.095 0.000 1.244 6 N HN 0.649 nan 8.380 nan 0.000 0.492 7 L N -1.130 120.262 121.223 0.281 0.000 2.622 7 L HA 0.547 4.886 4.340 -0.002 0.000 0.258 7 L C -0.093 176.958 176.870 0.302 0.000 0.996 7 L CA -0.924 54.067 54.840 0.252 0.000 0.858 7 L CB 1.025 43.216 42.059 0.219 0.000 1.449 7 L HN 0.408 nan 8.230 nan 0.000 0.411 8 L N 1.373 122.737 121.223 0.235 0.000 3.739 8 L HA -0.284 4.055 4.340 -0.002 0.000 0.442 8 L C 0.228 177.185 176.870 0.144 0.000 1.241 8 L CA 0.753 55.722 54.840 0.214 0.000 0.819 8 L CB -1.704 40.526 42.059 0.286 0.000 1.679 8 L HN 0.943 nan 8.230 nan 0.000 0.889 9 N N -1.434 117.330 118.700 0.106 0.000 2.708 9 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 9 N C 0.078 175.594 175.510 0.011 0.000 1.123 9 N CA 1.574 54.655 53.050 0.052 0.000 0.739 9 N CB -1.015 37.493 38.487 0.036 0.000 1.113 9 N HN 0.773 nan 8.380 nan 0.000 0.561 10 N N -0.977 117.737 118.700 0.023 0.000 2.312 10 N HA 0.481 5.220 4.740 -0.002 0.000 0.296 10 N C -0.946 174.488 175.510 -0.127 0.000 1.193 10 N CA -0.347 52.621 53.050 -0.137 0.000 0.773 10 N CB 1.442 39.716 38.487 -0.355 0.000 1.435 10 N HN -0.117 nan 8.380 nan 0.000 0.484 11 T N 1.182 115.581 114.554 -0.258 0.000 2.797 11 T HA 0.524 4.872 4.350 -0.002 0.000 0.279 11 T C -1.106 173.400 174.700 -0.323 0.000 0.991 11 T CA -0.265 61.750 62.100 -0.141 0.000 0.979 11 T CB 0.130 68.958 68.868 -0.068 0.000 0.943 11 T HN 0.200 nan 8.240 nan 0.000 0.444 12 F N 0.884 120.831 119.950 -0.005 0.000 2.482 12 F HA 0.550 5.075 4.527 -0.002 0.000 0.331 12 F C 1.225 177.016 175.800 -0.015 0.000 1.115 12 F CA -1.232 56.760 58.000 -0.012 0.000 0.955 12 F CB 1.431 40.408 39.000 -0.039 0.000 1.136 12 F HN 0.682 nan 8.300 nan 0.000 0.452 13 A N 2.890 125.800 122.820 0.149 0.000 1.972 13 A HA -0.053 4.265 4.320 -0.002 0.000 0.219 13 A C 0.363 178.009 177.584 0.104 0.000 1.169 13 A CA 1.826 53.922 52.037 0.099 0.000 0.635 13 A CB -0.828 18.218 19.000 0.076 0.000 0.810 13 A HN 0.902 nan 8.150 nan 0.000 0.446 14 N N -3.867 114.900 118.700 0.112 0.000 2.823 14 N HA 0.377 5.116 4.740 -0.002 0.000 0.251 14 N C -2.866 172.603 175.510 -0.067 0.000 1.392 14 N CA -1.227 51.858 53.050 0.058 0.000 0.864 14 N CB 0.959 39.551 38.487 0.176 0.000 1.481 14 N HN -0.199 nan 8.380 nan 0.000 0.508 15 P HA 0.114 nan 4.420 nan 0.000 0.241 15 P C -0.661 176.341 177.300 -0.496 0.000 1.191 15 P CA 0.439 63.245 63.100 -0.491 0.000 0.771 15 P CB -0.043 31.295 31.700 -0.604 0.000 0.929 16 F N 2.262 122.142 119.950 -0.116 0.000 2.429 16 F HA 0.374 4.900 4.527 -0.002 0.000 0.348 16 F C 1.304 176.960 175.800 -0.241 0.000 1.109 16 F CA -0.157 57.797 58.000 -0.077 0.000 1.232 16 F CB 0.362 39.453 39.000 0.153 0.000 1.157 16 F HN -0.130 nan 8.300 nan 0.000 0.564 17 M N 1.599 121.210 119.600 0.018 0.000 2.721 17 M HA 0.446 4.925 4.480 -0.002 0.000 0.271 17 M C -1.330 175.029 176.300 0.099 0.000 1.259 17 M CA -1.239 53.967 55.300 -0.157 0.000 0.835 17 M CB 2.125 34.634 32.600 -0.152 0.000 1.689 17 M HN 0.521 nan 8.290 nan 0.000 0.470 18 N N 1.247 120.008 118.700 0.101 0.000 2.482 18 N HA 0.415 5.154 4.740 -0.002 0.000 0.260 18 N C -0.606 174.961 175.510 0.094 0.000 1.236 18 N CA -0.156 53.021 53.050 0.211 0.000 0.938 18 N CB 0.928 39.510 38.487 0.159 0.000 1.128 18 N HN 0.828 nan 8.380 nan 0.000 0.448 19 A N 0.540 123.409 122.820 0.081 0.000 2.371 19 A HA 0.530 4.849 4.320 -0.002 0.000 0.257 19 A C 0.559 178.164 177.584 0.034 0.000 1.089 19 A CA -0.399 51.667 52.037 0.049 0.000 0.794 19 A CB -0.219 18.810 19.000 0.047 0.000 1.029 19 A HN 0.972 nan 8.150 nan 0.000 0.488 20 A N 0.936 123.772 122.820 0.026 0.000 2.540 20 A HA 0.467 4.785 4.320 -0.002 0.000 0.239 20 A C 1.640 179.223 177.584 -0.002 0.000 1.061 20 A CA 0.919 52.962 52.037 0.009 0.000 0.758 20 A CB -0.682 18.325 19.000 0.010 0.000 0.991 20 A HN 2.749 nan 8.150 nan 0.000 0.502 21 G N 0.717 109.503 108.800 -0.023 0.000 2.268 21 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.240 21 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.240 21 G C 0.225 175.108 174.900 -0.029 0.000 1.010 21 G CA 0.156 45.239 45.100 -0.027 0.000 0.618 21 G HN 1.536 nan 8.290 nan 0.000 0.516 22 V N 2.698 122.601 119.914 -0.018 0.000 2.383 22 V HA 0.572 4.691 4.120 -0.002 0.000 0.275 22 V C 1.261 177.347 176.094 -0.013 0.000 1.036 22 V CA 0.374 62.654 62.300 -0.032 0.000 0.889 22 V CB 1.056 32.864 31.823 -0.024 0.000 0.985 22 V HN 0.512 nan 8.190 nan 0.000 0.459 23 M N 3.686 123.267 119.600 -0.032 0.000 2.206 23 M HA -0.187 4.292 4.480 -0.002 0.000 0.197 23 M C 0.377 176.685 176.300 0.013 0.000 0.375 23 M CA 0.921 56.216 55.300 -0.008 0.000 0.410 23 M CB -1.575 31.030 32.600 0.007 0.000 1.204 23 M HN 0.977 nan 8.290 nan 0.000 0.932 24 C N -5.150 114.153 119.300 0.006 0.000 3.797 24 C HA 0.349 4.807 4.460 -0.002 0.000 0.321 24 C C 1.338 176.361 174.990 0.054 0.000 2.729 24 C CA -0.010 59.016 59.018 0.012 0.000 1.592 24 C CB -0.498 27.240 27.740 -0.003 0.000 3.301 24 C HN 0.549 nan 8.230 nan 0.000 0.365 25 T N 2.060 116.655 114.554 0.068 0.000 3.021 25 T HA 0.144 4.493 4.350 -0.002 0.000 0.245 25 T C 1.142 175.937 174.700 0.158 0.000 1.028 25 T CA 1.925 64.106 62.100 0.135 0.000 1.139 25 T CB 0.155 69.047 68.868 0.040 0.000 0.884 25 T HN 0.839 nan 8.240 nan 0.000 0.457 26 T N -0.296 114.299 114.554 0.068 0.000 2.912 26 T HA 0.320 4.669 4.350 -0.002 0.000 0.280 26 T C 1.342 176.139 174.700 0.161 0.000 0.989 26 T CA -0.473 61.654 62.100 0.046 0.000 0.995 26 T CB 1.174 70.045 68.868 0.005 0.000 1.077 26 T HN -0.078 nan 8.240 nan 0.000 0.531 27 T N 0.371 115.086 114.554 0.268 0.000 2.684 27 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 27 T C 1.713 176.462 174.700 0.082 0.000 1.036 27 T CA 1.933 64.140 62.100 0.178 0.000 1.148 27 T CB -0.521 68.469 68.868 0.204 0.000 0.863 27 T HN 0.860 nan 8.240 nan 0.000 0.436 28 E N 0.815 121.059 120.200 0.073 0.000 2.097 28 E HA -0.216 4.132 4.350 -0.002 0.000 0.196 28 E C 2.146 178.769 176.600 0.038 0.000 1.000 28 E CA 1.437 57.867 56.400 0.050 0.000 0.804 28 E CB -0.015 29.707 29.700 0.037 0.000 0.740 28 E HN 0.594 nan 8.360 nan 0.000 0.454 29 E N 0.006 120.224 120.200 0.030 0.000 2.072 29 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 29 E C 2.261 178.867 176.600 0.010 0.000 0.982 29 E CA 0.900 57.313 56.400 0.022 0.000 0.803 29 E CB -0.008 29.703 29.700 0.018 0.000 0.755 29 E HN 0.312 nan 8.360 nan 0.000 0.453 30 L N 0.469 121.667 121.223 -0.041 0.000 2.046 30 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 30 L C 2.441 179.321 176.870 0.017 0.000 1.077 30 L CA 0.699 55.457 54.840 -0.138 0.000 0.747 30 L CB -0.379 41.321 42.059 -0.599 0.000 0.896 30 L HN 0.053 nan 8.230 nan 0.000 0.432 31 V N 0.099 120.054 119.914 0.068 0.000 2.343 31 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 31 V C 2.790 178.932 176.094 0.081 0.000 1.051 31 V CA 1.780 64.151 62.300 0.118 0.000 1.036 31 V CB -0.981 30.905 31.823 0.104 0.000 0.654 31 V HN 0.481 nan 8.190 nan 0.000 0.451 32 A N -0.530 122.327 122.820 0.062 0.000 1.908 32 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 32 A C 2.245 179.874 177.584 0.074 0.000 1.181 32 A CA 2.189 54.262 52.037 0.060 0.000 0.627 32 A CB -0.499 18.532 19.000 0.052 0.000 0.818 32 A HN 0.399 nan 8.150 nan 0.000 0.445 33 M N -0.418 119.225 119.600 0.073 0.000 2.117 33 M HA -0.098 4.381 4.480 -0.002 0.000 0.262 33 M C 2.199 178.531 176.300 0.053 0.000 1.065 33 M CA 2.074 57.414 55.300 0.066 0.000 1.114 33 M CB -1.854 30.776 32.600 0.050 0.000 1.361 33 M HN 0.480 nan 8.290 nan 0.000 0.408 34 T N 0.250 114.863 114.554 0.099 0.000 2.746 34 T HA -0.112 4.236 4.350 -0.002 0.000 0.267 34 T C 1.646 176.374 174.700 0.048 0.000 1.039 34 T CA 1.054 63.219 62.100 0.109 0.000 1.142 34 T CB -0.098 68.863 68.868 0.155 0.000 0.866 34 T HN 0.292 nan 8.240 nan 0.000 0.444 35 E N 1.715 121.943 120.200 0.047 0.000 2.347 35 E HA 0.028 4.377 4.350 -0.002 0.000 0.196 35 E C 1.576 178.201 176.600 0.042 0.000 1.008 35 E CA 0.094 56.514 56.400 0.034 0.000 0.852 35 E CB -0.306 29.415 29.700 0.035 0.000 0.783 35 E HN 0.601 nan 8.360 nan 0.000 0.505 36 S N 0.050 115.783 115.700 0.056 0.000 2.606 36 S HA 0.242 4.711 4.470 -0.002 0.000 0.257 36 S C 1.232 175.865 174.600 0.056 0.000 1.327 36 S CA 0.080 58.331 58.200 0.085 0.000 0.984 36 S CB 1.372 64.670 63.200 0.162 0.000 0.941 36 S HN 0.078 nan 8.310 nan 0.000 0.576 37 A N 1.050 123.931 122.820 0.102 0.000 2.235 37 A HA 0.254 4.572 4.320 -0.002 0.000 0.208 37 A C 1.325 178.933 177.584 0.039 0.000 1.172 37 A CA 0.436 52.526 52.037 0.089 0.000 0.786 37 A CB -1.452 17.622 19.000 0.123 0.000 0.804 37 A HN 1.280 nan 8.150 nan 0.000 0.479 38 S N -0.891 114.711 115.700 -0.164 0.000 2.563 38 S HA 0.301 4.770 4.470 -0.002 0.000 0.284 38 S C 1.306 175.830 174.600 -0.126 0.000 1.331 38 S CA -0.005 57.931 58.200 -0.440 0.000 1.047 38 S CB 1.120 63.652 63.200 -1.113 0.000 0.859 38 S HN 0.568 nan 8.310 nan 0.000 0.514 39 G N 0.957 109.739 108.800 -0.030 0.000 2.443 39 G HA2 0.236 4.195 3.960 -0.002 0.000 0.219 39 G HA3 0.236 4.195 3.960 -0.002 0.000 0.219 39 G C 0.558 175.572 174.900 0.189 0.000 1.131 39 G CA 0.638 45.799 45.100 0.102 0.000 0.775 39 G HN 0.936 nan 8.290 nan 0.000 0.547 40 S N -1.859 113.891 115.700 0.083 0.000 2.757 40 S HA 0.699 5.167 4.470 -0.002 0.000 0.285 40 S C -1.808 172.820 174.600 0.046 0.000 1.196 40 S CA -0.362 57.952 58.200 0.190 0.000 0.856 40 S CB 0.769 64.260 63.200 0.485 0.000 1.212 40 S HN 0.829 nan 8.310 nan 0.000 0.516 41 L N -0.555 120.758 121.223 0.150 0.000 2.622 41 L HA 0.997 5.336 4.340 -0.002 0.000 0.258 41 L C -1.619 175.366 176.870 0.193 0.000 0.996 41 L CA -0.921 53.971 54.840 0.087 0.000 0.858 41 L CB 1.603 43.688 42.059 0.043 0.000 1.449 41 L HN 0.558 nan 8.230 nan 0.000 0.411 42 V N 1.231 121.219 119.914 0.123 0.000 2.709 42 V HA 0.690 4.809 4.120 -0.002 0.000 0.308 42 V C 0.074 176.202 176.094 0.055 0.000 1.062 42 V CA 0.338 62.729 62.300 0.151 0.000 0.901 42 V CB 2.382 34.280 31.823 0.124 0.000 1.003 42 V HN 1.147 nan 8.190 nan 0.000 0.425 43 S N 4.869 120.589 115.700 0.034 0.000 2.603 43 S HA 0.451 4.920 4.470 -0.002 0.000 0.268 43 S C -0.064 174.412 174.600 -0.206 0.000 1.317 43 S CA -0.472 57.682 58.200 -0.078 0.000 1.012 43 S CB 0.916 64.094 63.200 -0.037 0.000 0.926 43 S HN 0.982 nan 8.310 nan 0.000 0.539 44 K N 1.802 122.006 120.400 -0.326 0.000 2.511 44 K HA 0.059 4.377 4.320 -0.002 0.000 0.280 44 K C -0.213 176.156 176.600 -0.384 0.000 1.008 44 K CA 0.493 56.594 56.287 -0.310 0.000 1.050 44 K CB -0.307 32.048 32.500 -0.241 0.000 0.889 44 K HN 0.591 nan 8.250 nan 0.000 0.484 45 S N 3.618 119.211 115.700 -0.179 0.000 2.575 45 S HA -0.011 4.458 4.470 -0.002 0.000 0.295 45 S C 0.150 174.681 174.600 -0.115 0.000 1.267 45 S CA -0.161 57.969 58.200 -0.118 0.000 1.074 45 S CB -0.929 62.238 63.200 -0.055 0.000 0.829 45 S HN 0.721 nan 8.310 nan 0.000 0.497 46 C N 3.127 122.391 119.300 -0.059 0.000 2.397 46 C HA 0.916 5.375 4.460 -0.002 0.000 0.343 46 C C 0.584 175.628 174.990 0.090 0.000 1.188 46 C CA -0.964 58.095 59.018 0.068 0.000 1.992 46 C CB 0.486 28.379 27.740 0.255 0.000 2.358 46 C HN 0.803 nan 8.230 nan 0.000 0.518 47 T N -1.232 113.395 114.554 0.121 0.000 2.949 47 T HA 0.582 4.931 4.350 -0.002 0.000 0.287 47 T C -2.155 172.625 174.700 0.134 0.000 1.034 47 T CA -1.442 60.706 62.100 0.080 0.000 1.018 47 T CB 1.223 70.123 68.868 0.053 0.000 1.135 47 T HN 0.408 nan 8.240 nan 0.000 0.532 48 P HA 0.078 nan 4.420 nan 0.000 0.216 48 P C 0.161 177.554 177.300 0.156 0.000 1.150 48 P CA 1.129 64.291 63.100 0.104 0.000 0.837 48 P CB -0.024 31.692 31.700 0.027 0.000 0.786 49 A N -1.361 121.524 122.820 0.109 0.000 2.354 49 A HA 0.575 4.894 4.320 -0.002 0.000 0.321 49 A C -0.483 177.153 177.584 0.087 0.000 1.125 49 A CA -0.844 51.250 52.037 0.095 0.000 0.799 49 A CB 0.332 19.368 19.000 0.061 0.000 1.293 49 A HN 0.076 nan 8.150 nan 0.000 0.452 50 L N -0.710 120.552 121.223 0.066 0.000 2.516 50 L HA 0.461 4.800 4.340 -0.002 0.000 0.288 50 L C 0.090 176.980 176.870 0.033 0.000 1.246 50 L CA 0.758 55.622 54.840 0.041 0.000 0.844 50 L CB -0.172 41.888 42.059 0.000 0.000 1.106 50 L HN 0.636 nan 8.230 nan 0.000 0.509 51 R N 1.489 122.005 120.500 0.027 0.000 2.621 51 R HA 0.215 4.554 4.340 -0.002 0.000 0.284 51 R C 0.372 176.677 176.300 0.008 0.000 0.998 51 R CA -0.611 55.501 56.100 0.019 0.000 0.895 51 R CB 1.812 32.127 30.300 0.025 0.000 1.195 51 R HN 0.903 nan 8.270 nan 0.000 0.450 52 E N 1.716 121.918 120.200 0.004 0.000 2.152 52 E HA -0.035 4.313 4.350 -0.002 0.000 0.192 52 E C 0.621 177.223 176.600 0.004 0.000 0.983 52 E CA 1.095 57.495 56.400 0.000 0.000 0.818 52 E CB 0.165 29.865 29.700 0.001 0.000 0.758 52 E HN 0.862 nan 8.360 nan 0.000 0.467 53 G N 0.412 109.217 108.800 0.009 0.000 2.725 53 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.220 53 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.220 53 G C -0.616 174.293 174.900 0.014 0.000 1.357 53 G CA -0.229 44.879 45.100 0.012 0.000 0.866 53 G HN 0.272 nan 8.290 nan 0.000 0.548 54 N N 1.781 120.493 118.700 0.019 0.000 2.445 54 N HA 0.566 5.305 4.740 -0.002 0.000 0.264 54 N C -1.952 173.571 175.510 0.022 0.000 1.227 54 N CA -0.834 52.229 53.050 0.022 0.000 0.963 54 N CB 0.447 38.950 38.487 0.028 0.000 1.188 54 N HN 0.505 nan 8.380 nan 0.000 0.491 55 P HA 0.049 nan 4.420 nan 0.000 0.269 55 P C -0.272 177.044 177.300 0.026 0.000 1.209 55 P CA -0.110 63.002 63.100 0.020 0.000 0.776 55 P CB 0.129 31.839 31.700 0.018 0.000 0.876 56 T N -0.521 114.049 114.554 0.026 0.000 2.899 56 T HA 0.472 4.821 4.350 -0.002 0.000 0.284 56 T C -2.183 172.533 174.700 0.028 0.000 1.004 56 T CA -1.941 60.178 62.100 0.032 0.000 1.043 56 T CB -0.106 68.780 68.868 0.031 0.000 1.013 56 T HN 0.282 nan 8.240 nan 0.000 0.518 57 P HA 0.277 nan 4.420 nan 0.000 0.271 57 P C 0.039 177.369 177.300 0.050 0.000 1.216 57 P CA -0.570 62.556 63.100 0.044 0.000 0.771 57 P CB 0.784 32.505 31.700 0.034 0.000 0.864 58 R N 1.349 121.896 120.500 0.079 0.000 2.531 58 R HA 0.247 4.586 4.340 -0.002 0.000 0.316 58 R C -0.607 175.782 176.300 0.148 0.000 0.955 58 R CA -0.415 55.737 56.100 0.087 0.000 1.120 58 R CB 0.264 30.609 30.300 0.075 0.000 1.361 58 R HN 0.422 nan 8.270 nan 0.000 0.534 59 Y N 1.279 121.588 120.300 0.014 0.000 2.457 59 Y HA 0.450 4.999 4.550 -0.002 0.000 0.343 59 Y C -1.621 174.290 175.900 0.019 0.000 0.994 59 Y CA -0.988 57.123 58.100 0.018 0.000 1.031 59 Y CB 2.429 40.899 38.460 0.017 0.000 1.246 59 Y HN 0.033 nan 8.280 nan 0.000 0.449 60 Q N 4.449 123.866 119.800 -0.637 0.000 2.285 60 Q HA 0.766 5.105 4.340 -0.002 0.000 0.269 60 Q C -1.659 173.932 176.000 -0.681 0.000 1.030 60 Q CA -0.557 54.963 55.803 -0.472 0.000 0.788 60 Q CB 1.997 30.614 28.738 -0.202 0.000 1.266 60 Q HN 0.895 nan 8.270 nan 0.000 0.438 61 A N 4.433 127.019 122.820 -0.389 0.000 2.388 61 A HA 0.692 5.011 4.320 -0.002 0.000 0.257 61 A C -0.911 176.637 177.584 -0.061 0.000 1.095 61 A CA -0.115 51.837 52.037 -0.141 0.000 0.791 61 A CB 0.228 19.283 19.000 0.091 0.000 1.029 61 A HN 0.746 nan 8.150 nan 0.000 0.489 62 L N 2.120 123.341 121.223 -0.004 0.000 2.350 62 L HA 0.407 4.745 4.340 -0.002 0.000 0.260 62 L C -1.750 175.124 176.870 0.008 0.000 1.015 62 L CA -1.922 52.931 54.840 0.022 0.000 0.821 62 L CB 2.033 44.149 42.059 0.095 0.000 1.370 62 L HN 0.430 nan 8.230 nan 0.000 0.416 63 P HA -0.122 nan 4.420 nan 0.000 0.216 63 P C 1.041 178.250 177.300 -0.152 0.000 1.154 63 P CA 1.423 64.481 63.100 -0.070 0.000 0.865 63 P CB 0.239 31.900 31.700 -0.066 0.000 0.789 64 L N -3.083 117.997 121.223 -0.238 0.000 2.769 64 L HA 0.430 4.769 4.340 -0.002 0.000 0.240 64 L C 1.234 177.846 176.870 -0.431 0.000 1.163 64 L CA 0.008 54.544 54.840 -0.506 0.000 0.962 64 L CB 0.028 41.515 42.059 -0.954 0.000 1.258 64 L HN 0.134 nan 8.230 nan 0.000 0.513 65 G N -0.106 108.669 108.800 -0.042 0.000 2.451 65 G HA2 0.103 4.062 3.960 -0.002 0.000 0.083 65 G HA3 0.103 4.062 3.960 -0.002 0.000 0.083 65 G C -1.013 173.999 174.900 0.186 0.000 1.107 65 G CA 0.239 45.457 45.100 0.197 0.000 1.117 65 G HN 0.192 nan 8.290 nan 0.000 0.454 66 S N -1.121 114.693 115.700 0.189 0.000 2.565 66 S HA 0.763 5.232 4.470 -0.002 0.000 0.269 66 S C -1.356 173.226 174.600 -0.030 0.000 1.153 66 S CA -0.193 57.995 58.200 -0.019 0.000 0.835 66 S CB 1.982 65.165 63.200 -0.028 0.000 1.122 66 S HN 1.703 nan 8.310 nan 0.000 0.462 67 I N 1.888 122.348 120.570 -0.183 0.000 2.647 67 I HA 0.721 4.890 4.170 -0.002 0.000 0.295 67 I C -1.788 174.254 176.117 -0.125 0.000 1.078 67 I CA -0.610 60.619 61.300 -0.118 0.000 1.048 67 I CB 1.897 39.826 38.000 -0.119 0.000 1.239 67 I HN 1.095 nan 8.210 nan 0.000 0.421 68 N N 3.211 121.911 118.700 0.000 0.000 2.396 68 N HA 0.423 5.162 4.740 -0.002 0.000 0.275 68 N C -1.762 173.789 175.510 0.069 0.000 1.218 68 N CA -0.673 52.423 53.050 0.077 0.000 0.812 68 N CB 2.214 40.834 38.487 0.223 0.000 1.592 68 N HN 0.253 nan 8.380 nan 0.000 0.480 69 S N 1.712 117.457 115.700 0.074 0.000 2.204 69 S HA 0.244 4.713 4.470 -0.002 0.000 0.147 69 S C 0.510 175.147 174.600 0.062 0.000 1.711 69 S CA -0.666 57.572 58.200 0.063 0.000 1.274 69 S CB -0.223 63.012 63.200 0.057 0.000 1.257 69 S HN 0.602 nan 8.310 nan 0.000 0.404 70 M N 1.505 121.145 119.600 0.067 0.000 2.117 70 M HA 0.115 4.594 4.480 -0.002 0.000 0.262 70 M C 1.854 178.175 176.300 0.035 0.000 1.065 70 M CA 1.695 57.027 55.300 0.054 0.000 1.114 70 M CB -1.658 30.970 32.600 0.047 0.000 1.361 70 M HN 0.910 nan 8.290 nan 0.000 0.408 71 G N 0.713 109.531 108.800 0.029 0.000 2.171 71 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.238 71 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.238 71 G C 0.345 175.254 174.900 0.015 0.000 1.039 71 G CA 0.173 45.285 45.100 0.020 0.000 0.759 71 G HN 0.517 nan 8.290 nan 0.000 0.501 72 L N -1.778 119.453 121.223 0.013 0.000 3.601 72 L HA -0.121 4.218 4.340 -0.002 0.000 0.469 72 L C -1.523 175.355 176.870 0.013 0.000 1.294 72 L CA 0.529 55.374 54.840 0.009 0.000 0.829 72 L CB -0.891 41.172 42.059 0.007 0.000 1.628 72 L HN 0.387 nan 8.230 nan 0.000 0.868 73 P HA 0.221 nan 4.420 nan 0.000 0.276 73 P C -0.745 176.566 177.300 0.018 0.000 1.243 73 P CA 0.198 63.304 63.100 0.011 0.000 0.768 73 P CB 1.090 32.792 31.700 0.003 0.000 0.856 74 N N 1.204 119.927 118.700 0.038 0.000 2.859 74 N HA 0.201 4.940 4.740 -0.002 0.000 0.250 74 N C 0.009 175.574 175.510 0.091 0.000 1.341 74 N CA -0.827 52.286 53.050 0.104 0.000 0.881 74 N CB 0.153 38.715 38.487 0.126 0.000 1.516 74 N HN -0.142 nan 8.380 nan 0.000 0.503 75 N N -0.193 118.565 118.700 0.097 0.000 2.521 75 N HA 0.212 4.951 4.740 -0.002 0.000 0.188 75 N C 0.242 175.733 175.510 -0.032 0.000 1.146 75 N CA 1.300 54.211 53.050 -0.233 0.000 0.893 75 N CB -0.366 37.467 38.487 -1.091 0.000 0.975 75 N HN 0.916 nan 8.380 nan 0.000 0.451 76 G N 0.236 109.169 108.800 0.222 0.000 2.690 76 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.686 76 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.686 76 G C 0.332 175.468 174.900 0.393 0.000 1.277 76 G CA -0.291 44.964 45.100 0.258 0.000 0.799 76 G HN 0.110 nan 8.290 nan 0.000 0.613 77 F N 1.093 121.185 119.950 0.235 0.000 2.095 77 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 77 F C 2.276 178.198 175.800 0.204 0.000 1.104 77 F CA 2.701 60.848 58.000 0.245 0.000 1.232 77 F CB -0.149 38.935 39.000 0.140 0.000 0.987 77 F HN 0.508 nan 8.300 nan 0.000 0.475 78 D N 0.022 120.446 120.400 0.040 0.000 2.133 78 D HA -0.274 4.365 4.640 -0.002 0.000 0.195 78 D C 2.083 178.306 176.300 -0.129 0.000 0.997 78 D CA 1.780 55.715 54.000 -0.108 0.000 0.840 78 D CB -0.920 39.898 40.800 0.031 0.000 0.947 78 D HN 0.425 nan 8.370 nan 0.000 0.452 79 F N 0.201 120.020 119.950 -0.218 0.000 2.102 79 F HA -0.272 4.254 4.527 -0.002 0.000 0.298 79 F C 1.993 177.557 175.800 -0.393 0.000 1.105 79 F CA 1.421 59.215 58.000 -0.344 0.000 1.239 79 F CB -0.345 38.352 39.000 -0.504 0.000 0.991 79 F HN -0.049 nan 8.300 nan 0.000 0.474 80 Y N -0.377 119.983 120.300 0.099 0.000 2.314 80 Y HA -0.123 4.426 4.550 -0.002 0.000 0.293 80 Y C 2.133 177.966 175.900 -0.111 0.000 1.129 80 Y CA 1.029 59.142 58.100 0.023 0.000 1.201 80 Y CB -0.997 37.547 38.460 0.140 0.000 0.999 80 Y HN 0.161 nan 8.280 nan 0.000 0.541 81 L N 0.246 121.332 121.223 -0.229 0.000 2.046 81 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 81 L C 2.402 179.164 176.870 -0.180 0.000 1.077 81 L CA 1.952 56.601 54.840 -0.319 0.000 0.747 81 L CB -0.968 40.662 42.059 -0.715 0.000 0.896 81 L HN 0.151 nan 8.230 nan 0.000 0.432 82 A N -1.538 121.151 122.820 -0.219 0.000 1.902 82 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 82 A C 2.286 179.761 177.584 -0.182 0.000 1.181 82 A CA 1.736 53.658 52.037 -0.192 0.000 0.623 82 A CB -1.181 17.687 19.000 -0.221 0.000 0.818 82 A HN 0.625 nan 8.150 nan 0.000 0.443 83 Y N 0.731 120.821 120.300 -0.349 0.000 2.128 83 Y HA -0.165 4.384 4.550 -0.002 0.000 0.284 83 Y C 2.645 178.497 175.900 -0.079 0.000 1.154 83 Y CA 1.586 59.532 58.100 -0.257 0.000 1.149 83 Y CB -0.553 37.731 38.460 -0.293 0.000 0.976 83 Y HN 0.303 nan 8.280 nan 0.000 0.505 84 A N 0.311 123.117 122.820 -0.023 0.000 1.902 84 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 84 A C 2.379 180.005 177.584 0.070 0.000 1.181 84 A CA 1.941 53.994 52.037 0.026 0.000 0.623 84 A CB -1.459 17.618 19.000 0.129 0.000 0.818 84 A HN 0.621 nan 8.150 nan 0.000 0.443 85 A N -0.896 121.920 122.820 -0.007 0.000 1.930 85 A HA -0.003 4.315 4.320 -0.002 0.000 0.215 85 A C 1.836 179.405 177.584 -0.026 0.000 1.176 85 A CA 1.628 53.661 52.037 -0.008 0.000 0.632 85 A CB -0.188 18.791 19.000 -0.035 0.000 0.819 85 A HN 0.592 nan 8.150 nan 0.000 0.445 86 E N -2.037 118.112 120.200 -0.084 0.000 2.441 86 E HA 0.068 4.417 4.350 -0.002 0.000 0.212 86 E C 1.787 178.306 176.600 -0.134 0.000 0.840 86 E CA 0.276 56.621 56.400 -0.092 0.000 1.143 86 E CB 0.356 30.001 29.700 -0.091 0.000 1.153 86 E HN 0.641 nan 8.360 nan 0.000 0.539 87 Q N -0.446 119.203 119.800 -0.252 0.000 2.471 87 Q HA 0.096 4.435 4.340 -0.002 0.000 0.241 87 Q C 0.292 176.022 176.000 -0.449 0.000 0.886 87 Q CA -0.023 55.594 55.803 -0.311 0.000 0.953 87 Q CB 0.373 28.946 28.738 -0.274 0.000 1.108 87 Q HN 0.141 nan 8.270 nan 0.000 0.575 88 H N 1.801 120.355 119.070 -0.860 0.000 2.886 88 H HA 0.012 4.566 4.556 -0.002 0.000 0.329 88 H C -0.766 174.269 175.328 -0.488 0.000 1.044 88 H CA 0.100 55.625 56.048 -0.872 0.000 1.456 88 H CB 0.531 29.628 29.762 -1.108 0.000 1.464 88 H HN -0.103 nan 8.280 nan 0.000 0.573 89 D N 4.410 124.193 120.400 -1.029 0.000 2.422 89 D HA -0.026 4.613 4.640 -0.002 0.000 0.227 89 D C 0.040 175.898 176.300 -0.737 0.000 1.190 89 D CA 0.013 53.626 54.000 -0.644 0.000 0.905 89 D CB -0.254 40.313 40.800 -0.387 0.000 1.034 89 D HN 0.600 nan 8.370 nan 0.000 0.507 90 Y N 1.461 121.581 120.300 -0.300 0.000 2.509 90 Y HA 0.048 4.597 4.550 -0.002 0.000 0.293 90 Y C 2.450 178.288 175.900 -0.103 0.000 1.133 90 Y CA 0.783 58.830 58.100 -0.089 0.000 1.283 90 Y CB 0.201 38.650 38.460 -0.019 0.000 1.001 90 Y HN 0.511 nan 8.280 nan 0.000 0.555 91 G N -0.142 108.657 108.800 -0.001 0.000 2.443 91 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.219 91 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.219 91 G C 1.645 176.515 174.900 -0.050 0.000 1.131 91 G CA 0.690 45.773 45.100 -0.027 0.000 0.775 91 G HN 0.317 nan 8.290 nan 0.000 0.547 92 K N -0.194 120.150 120.400 -0.094 0.000 2.044 92 K HA 0.128 4.447 4.320 -0.002 0.000 0.204 92 K C 0.719 177.299 176.600 -0.033 0.000 1.045 92 K CA 1.011 57.255 56.287 -0.073 0.000 0.951 92 K CB 0.100 32.536 32.500 -0.107 0.000 0.738 92 K HN 0.437 nan 8.250 nan 0.000 0.443 93 K N -0.548 119.848 120.400 -0.006 0.000 2.625 93 K HA 0.309 4.627 4.320 -0.002 0.000 0.284 93 K C -3.310 173.356 176.600 0.111 0.000 0.984 93 K CA -1.813 54.495 56.287 0.036 0.000 0.865 93 K CB 1.668 34.210 32.500 0.071 0.000 1.468 93 K HN -0.309 nan 8.250 nan 0.000 0.407 94 P HA 0.131 nan 4.420 nan 0.000 0.271 94 P C -1.193 176.102 177.300 -0.008 0.000 1.233 94 P CA -0.581 62.512 63.100 -0.011 0.000 0.789 94 P CB 0.379 31.917 31.700 -0.271 0.000 0.951 95 L N 1.689 122.828 121.223 -0.141 0.000 2.385 95 L HA 0.581 4.920 4.340 -0.002 0.000 0.273 95 L C -1.590 175.180 176.870 -0.166 0.000 0.990 95 L CA -0.401 54.308 54.840 -0.219 0.000 0.821 95 L CB 0.797 42.499 42.059 -0.595 0.000 1.279 95 L HN 0.111 nan 8.230 nan 0.000 0.412 96 F N 4.910 124.914 119.950 0.089 0.000 2.450 96 F HA 0.582 5.108 4.527 -0.002 0.000 0.332 96 F C -0.249 175.622 175.800 0.118 0.000 1.093 96 F CA -0.481 57.613 58.000 0.157 0.000 1.003 96 F CB 1.771 40.889 39.000 0.195 0.000 1.151 96 F HN 0.379 nan 8.300 nan 0.000 0.474 97 L N 2.676 124.085 121.223 0.310 0.000 2.305 97 L HA 0.514 4.853 4.340 -0.002 0.000 0.284 97 L C -0.218 176.762 176.870 0.183 0.000 1.013 97 L CA -0.260 54.706 54.840 0.210 0.000 0.819 97 L CB 1.228 43.409 42.059 0.204 0.000 1.227 97 L HN 0.619 nan 8.230 nan 0.000 0.417 98 S N 6.250 122.008 115.700 0.097 0.000 2.537 98 S HA 0.540 5.009 4.470 -0.002 0.000 0.275 98 S C -0.434 174.172 174.600 0.011 0.000 1.272 98 S CA -0.636 57.595 58.200 0.052 0.000 1.050 98 S CB 0.693 63.902 63.200 0.015 0.000 0.961 98 S HN 0.733 nan 8.310 nan 0.000 0.496 99 M N 4.658 124.258 119.600 -0.001 0.000 2.326 99 M HA 0.470 4.949 4.480 -0.002 0.000 0.306 99 M C -0.952 175.317 176.300 -0.052 0.000 1.054 99 M CA -0.252 55.035 55.300 -0.022 0.000 0.922 99 M CB 1.866 34.424 32.600 -0.070 0.000 1.632 99 M HN 0.592 nan 8.290 nan 0.000 0.436 100 S N 3.602 119.276 115.700 -0.044 0.000 2.359 100 S HA 0.455 4.923 4.470 -0.002 0.000 0.148 100 S C -0.068 174.505 174.600 -0.046 0.000 1.610 100 S CA -0.444 57.728 58.200 -0.047 0.000 1.274 100 S CB 0.170 63.351 63.200 -0.033 0.000 1.380 100 S HN 1.008 nan 8.310 nan 0.000 0.380 101 G N 1.409 110.167 108.800 -0.071 0.000 2.484 101 G HA2 0.273 4.231 3.960 -0.002 0.000 0.235 101 G HA3 0.273 4.231 3.960 -0.002 0.000 0.235 101 G C 0.725 175.594 174.900 -0.052 0.000 1.282 101 G CA -0.375 44.683 45.100 -0.069 0.000 0.857 101 G HN 0.680 nan 8.290 nan 0.000 0.571 102 L N 1.012 122.212 121.223 -0.038 0.000 2.599 102 L HA 0.184 4.522 4.340 -0.002 0.000 0.230 102 L C 1.337 178.188 176.870 -0.033 0.000 1.141 102 L CA 0.465 55.287 54.840 -0.030 0.000 0.877 102 L CB -0.626 41.422 42.059 -0.019 0.000 1.009 102 L HN 0.624 nan 8.230 nan 0.000 0.447 103 S N -2.525 113.150 115.700 -0.043 0.000 2.625 103 S HA 0.271 4.740 4.470 -0.002 0.000 0.271 103 S C 0.348 174.914 174.600 -0.057 0.000 1.161 103 S CA -0.781 57.393 58.200 -0.042 0.000 0.820 103 S CB 1.581 64.760 63.200 -0.034 0.000 1.137 103 S HN 0.038 nan 8.310 nan 0.000 0.470 104 M N 1.444 121.013 119.600 -0.051 0.000 2.117 104 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 104 M C 2.472 178.731 176.300 -0.068 0.000 1.065 104 M CA 2.039 57.303 55.300 -0.061 0.000 1.114 104 M CB -0.368 32.206 32.600 -0.044 0.000 1.361 104 M HN 0.878 nan 8.290 nan 0.000 0.408 105 R N 0.006 120.474 120.500 -0.054 0.000 2.096 105 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 105 R C 1.468 177.723 176.300 -0.075 0.000 1.127 105 R CA 1.952 58.019 56.100 -0.054 0.000 0.968 105 R CB -0.891 29.387 30.300 -0.037 0.000 0.861 105 R HN 0.510 nan 8.270 nan 0.000 0.440 106 E N 0.697 120.849 120.200 -0.080 0.000 2.047 106 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 106 E C 1.822 178.325 176.600 -0.162 0.000 0.987 106 E CA 1.113 57.451 56.400 -0.105 0.000 0.799 106 E CB -0.093 29.558 29.700 -0.082 0.000 0.752 106 E HN 0.440 nan 8.360 nan 0.000 0.449 107 N N 0.640 119.246 118.700 -0.157 0.000 2.069 107 N HA -0.141 4.598 4.740 -0.002 0.000 0.191 107 N C 2.020 177.398 175.510 -0.220 0.000 1.031 107 N CA 0.926 53.852 53.050 -0.208 0.000 0.852 107 N CB -0.436 37.938 38.487 -0.189 0.000 1.018 107 N HN 0.004 nan 8.380 nan 0.000 0.423 108 V N 2.113 121.932 119.914 -0.157 0.000 2.287 108 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 108 V C 2.247 178.269 176.094 -0.120 0.000 1.053 108 V CA 1.553 63.780 62.300 -0.123 0.000 1.027 108 V CB -0.365 31.413 31.823 -0.075 0.000 0.646 108 V HN 0.247 nan 8.190 nan 0.000 0.447 109 E N -0.528 119.596 120.200 -0.127 0.000 2.106 109 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 109 E C 2.177 178.656 176.600 -0.202 0.000 0.984 109 E CA 1.267 57.597 56.400 -0.117 0.000 0.806 109 E CB -0.302 29.346 29.700 -0.087 0.000 0.750 109 E HN 0.568 nan 8.360 nan 0.000 0.458 110 M N -0.196 119.173 119.600 -0.384 0.000 2.099 110 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 110 M C 2.575 178.604 176.300 -0.452 0.000 1.067 110 M CA 1.107 55.921 55.300 -0.810 0.000 1.124 110 M CB -0.362 31.569 32.600 -1.115 0.000 1.353 110 M HN 0.141 nan 8.290 nan 0.000 0.410 111 C N 0.605 119.736 119.300 -0.282 0.000 2.429 111 C HA -0.130 4.329 4.460 -0.002 0.000 0.277 111 C C 2.591 177.659 174.990 0.129 0.000 1.262 111 C CA 0.858 59.800 59.018 -0.127 0.000 1.733 111 C CB -0.913 26.673 27.740 -0.256 0.000 2.010 111 C HN 0.502 nan 8.230 nan 0.000 0.483 112 K N 0.402 120.837 120.400 0.058 0.000 2.059 112 K HA -0.211 4.108 4.320 -0.002 0.000 0.212 112 K C 2.201 178.886 176.600 0.143 0.000 1.050 112 K CA 1.673 58.017 56.287 0.096 0.000 0.927 112 K CB -0.245 32.281 32.500 0.043 0.000 0.714 112 K HN 0.561 nan 8.250 nan 0.000 0.447 113 R N 0.202 120.798 120.500 0.159 0.000 2.119 113 R HA -0.041 4.298 4.340 -0.002 0.000 0.222 113 R C 2.291 178.789 176.300 0.330 0.000 1.088 113 R CA 0.524 56.775 56.100 0.252 0.000 0.984 113 R CB -0.249 30.271 30.300 0.367 0.000 0.884 113 R HN 0.086 nan 8.270 nan 0.000 0.447 114 L N 1.109 122.585 121.223 0.421 0.000 2.141 114 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 114 L C 2.198 179.294 176.870 0.376 0.000 1.094 114 L CA 1.498 56.598 54.840 0.434 0.000 0.763 114 L CB -0.576 41.746 42.059 0.438 0.000 0.908 114 L HN 0.116 nan 8.230 nan 0.000 0.437 115 A N -0.082 122.972 122.820 0.389 0.000 1.896 115 A HA -0.313 4.006 4.320 -0.002 0.000 0.220 115 A C 2.477 180.176 177.584 0.192 0.000 1.206 115 A CA 2.566 54.758 52.037 0.257 0.000 0.647 115 A CB -1.348 17.745 19.000 0.155 0.000 0.828 115 A HN 0.591 nan 8.150 nan 0.000 0.455 116 A N -1.128 121.779 122.820 0.144 0.000 1.930 116 A HA 0.084 4.402 4.320 -0.002 0.000 0.217 116 A C 2.225 179.841 177.584 0.053 0.000 1.175 116 A CA 1.699 53.790 52.037 0.090 0.000 0.627 116 A CB -0.802 18.240 19.000 0.070 0.000 0.815 116 A HN 0.460 nan 8.150 nan 0.000 0.443 117 V N -0.121 119.830 119.914 0.062 0.000 2.427 117 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 117 V C 3.028 179.102 176.094 -0.032 0.000 1.051 117 V CA 1.695 64.007 62.300 0.021 0.000 1.048 117 V CB -1.231 30.619 31.823 0.045 0.000 0.666 117 V HN 0.595 nan 8.190 nan 0.000 0.456 118 A N 0.136 122.929 122.820 -0.045 0.000 1.883 118 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 118 A C 2.415 179.811 177.584 -0.314 0.000 1.186 118 A CA 2.670 54.562 52.037 -0.241 0.000 0.624 118 A CB -1.049 17.665 19.000 -0.476 0.000 0.822 118 A HN 0.503 nan 8.150 nan 0.000 0.444 119 T N -0.141 114.320 114.554 -0.155 0.000 2.674 119 T HA -0.151 4.198 4.350 -0.002 0.000 0.265 119 T C 1.821 176.486 174.700 -0.058 0.000 1.039 119 T CA 1.821 63.926 62.100 0.008 0.000 1.150 119 T CB -0.256 68.682 68.868 0.118 0.000 0.864 119 T HN 0.673 nan 8.240 nan 0.000 0.427 120 E N 0.148 120.307 120.200 -0.070 0.000 2.072 120 E HA -0.027 4.322 4.350 -0.002 0.000 0.190 120 E C 2.169 178.664 176.600 -0.175 0.000 0.982 120 E CA 0.695 57.040 56.400 -0.092 0.000 0.803 120 E CB 0.177 29.839 29.700 -0.063 0.000 0.755 120 E HN 0.158 nan 8.360 nan 0.000 0.453 121 K N -1.533 118.721 120.400 -0.243 0.000 2.399 121 K HA 0.179 4.498 4.320 -0.002 0.000 0.196 121 K C 1.143 177.313 176.600 -0.716 0.000 1.103 121 K CA 0.813 56.802 56.287 -0.496 0.000 0.986 121 K CB 1.479 33.745 32.500 -0.389 0.000 0.952 121 K HN 0.239 nan 8.250 nan 0.000 0.541 122 G N 1.801 110.371 108.800 -0.382 0.000 2.157 122 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.248 122 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.248 122 G C 0.230 175.054 174.900 -0.127 0.000 0.979 122 G CA 0.311 45.245 45.100 -0.277 0.000 0.650 122 G HN 0.174 nan 8.290 nan 0.000 0.529 123 V N 0.985 120.889 119.914 -0.018 0.000 2.814 123 V HA 0.364 4.483 4.120 -0.002 0.000 0.307 123 V C 0.768 176.883 176.094 0.036 0.000 1.089 123 V CA 0.708 63.072 62.300 0.106 0.000 1.212 123 V CB 0.535 32.462 31.823 0.173 0.000 0.912 123 V HN 0.318 nan 8.190 nan 0.000 0.497 124 I N 6.791 127.364 120.570 0.005 0.000 2.406 124 I HA 0.329 4.498 4.170 -0.002 0.000 0.290 124 I C -0.367 175.946 176.117 0.327 0.000 0.999 124 I CA -0.781 60.588 61.300 0.115 0.000 1.124 124 I CB 1.648 39.590 38.000 -0.096 0.000 1.289 124 I HN 0.515 nan 8.210 nan 0.000 0.441 125 L N 6.675 128.125 121.223 0.377 0.000 2.410 125 L HA 0.231 4.570 4.340 -0.002 0.000 0.273 125 L C 0.106 177.220 176.870 0.406 0.000 1.144 125 L CA 0.575 55.582 54.840 0.279 0.000 0.863 125 L CB 0.403 42.446 42.059 -0.026 0.000 1.140 125 L HN 0.631 nan 8.230 nan 0.000 0.463 126 E N 5.000 125.409 120.200 0.348 0.000 2.102 126 E HA 0.278 4.627 4.350 -0.002 0.000 0.263 126 E C -1.510 175.129 176.600 0.066 0.000 0.894 126 E CA -0.883 55.663 56.400 0.243 0.000 0.746 126 E CB 1.150 31.056 29.700 0.343 0.000 1.129 126 E HN 0.642 nan 8.360 nan 0.000 0.416 127 L N 5.563 126.781 121.223 -0.009 0.000 2.260 127 L HA 0.310 4.649 4.340 -0.002 0.000 0.289 127 L C -0.420 176.417 176.870 -0.054 0.000 1.057 127 L CA -0.332 54.466 54.840 -0.071 0.000 0.811 127 L CB 0.822 42.796 42.059 -0.141 0.000 1.184 127 L HN 0.435 nan 8.230 nan 0.000 0.429 128 N N 5.471 124.141 118.700 -0.051 0.000 2.416 128 N HA 0.146 4.885 4.740 -0.002 0.000 0.265 128 N C -0.408 175.072 175.510 -0.050 0.000 1.195 128 N CA 0.139 53.164 53.050 -0.042 0.000 0.943 128 N CB 0.235 38.702 38.487 -0.034 0.000 1.115 128 N HN 0.666 nan 8.380 nan 0.000 0.481 144 F N 0.837 120.839 119.950 0.087 0.000 2.234 144 F HA -0.033 4.492 4.527 -0.002 0.000 0.299 144 F C 2.104 177.938 175.800 0.057 0.000 1.087 144 F CA 0.712 58.753 58.000 0.069 0.000 1.340 144 F CB -0.090 38.933 39.000 0.038 0.000 1.031 144 F HN 0.311 nan 8.300 nan 0.000 0.500 145 D N 0.235 120.753 120.400 0.197 0.000 2.097 145 D HA -0.148 4.490 4.640 -0.002 0.000 0.195 145 D C 2.427 178.786 176.300 0.099 0.000 0.989 145 D CA 1.535 55.612 54.000 0.130 0.000 0.827 145 D CB -0.573 40.280 40.800 0.088 0.000 0.966 145 D HN 0.246 nan 8.370 nan 0.000 0.456 146 A N 1.204 124.066 122.820 0.070 0.000 1.940 146 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 146 A C 2.207 179.819 177.584 0.048 0.000 1.176 146 A CA 1.657 53.720 52.037 0.042 0.000 0.631 146 A CB -0.631 18.379 19.000 0.016 0.000 0.814 146 A HN 0.217 nan 8.150 nan 0.000 0.446 147 M N -0.994 118.658 119.600 0.086 0.000 2.067 147 M HA -0.162 4.316 4.480 -0.002 0.000 0.260 147 M C 2.374 178.707 176.300 0.055 0.000 1.069 147 M CA 2.119 57.472 55.300 0.088 0.000 1.117 147 M CB -0.199 32.518 32.600 0.195 0.000 1.334 147 M HN 0.478 nan 8.290 nan 0.000 0.407 148 R N -0.120 120.460 120.500 0.133 0.000 2.091 148 R HA -0.250 4.089 4.340 -0.002 0.000 0.238 148 R C 2.237 178.608 176.300 0.118 0.000 1.136 148 R CA 2.348 58.561 56.100 0.189 0.000 0.959 148 R CB -0.457 29.997 30.300 0.256 0.000 0.856 148 R HN 0.605 nan 8.270 nan 0.000 0.437 149 Q N -0.236 119.615 119.800 0.085 0.000 2.079 149 Q HA -0.199 4.140 4.340 -0.002 0.000 0.200 149 Q C 2.269 178.270 176.000 0.002 0.000 0.974 149 Q CA 1.871 57.710 55.803 0.059 0.000 0.840 149 Q CB -0.267 28.499 28.738 0.048 0.000 0.898 149 Q HN 0.489 nan 8.270 nan 0.000 0.430 150 C N 0.057 119.336 119.300 -0.034 0.000 2.432 150 C HA -0.101 4.358 4.460 -0.002 0.000 0.277 150 C C 2.496 177.401 174.990 -0.143 0.000 1.249 150 C CA 0.803 59.775 59.018 -0.077 0.000 1.725 150 C CB -1.132 26.564 27.740 -0.073 0.000 2.028 150 C HN 0.653 nan 8.230 nan 0.000 0.477 151 L N 0.310 121.376 121.223 -0.263 0.000 2.083 151 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 151 L C 2.733 179.361 176.870 -0.403 0.000 1.083 151 L CA 2.062 56.590 54.840 -0.520 0.000 0.752 151 L CB -0.998 40.322 42.059 -1.231 0.000 0.899 151 L HN 0.412 nan 8.230 nan 0.000 0.433 152 T N -0.116 114.351 114.554 -0.145 0.000 2.708 152 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 152 T C 2.039 176.793 174.700 0.090 0.000 1.037 152 T CA 1.356 63.570 62.100 0.191 0.000 1.146 152 T CB -0.268 68.748 68.868 0.247 0.000 0.865 152 T HN 0.450 nan 8.240 nan 0.000 0.435 153 A N 0.988 123.819 122.820 0.019 0.000 1.877 153 A HA -0.056 4.262 4.320 -0.002 0.000 0.216 153 A C 2.612 180.184 177.584 -0.019 0.000 1.186 153 A CA 1.463 53.500 52.037 0.001 0.000 0.620 153 A CB -1.081 17.905 19.000 -0.024 0.000 0.822 153 A HN 0.343 nan 8.150 nan 0.000 0.443 154 V N -0.100 119.770 119.914 -0.073 0.000 2.295 154 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 154 V C 2.780 178.872 176.094 -0.002 0.000 1.049 154 V CA 2.336 64.557 62.300 -0.132 0.000 1.024 154 V CB -0.828 30.794 31.823 -0.336 0.000 0.648 154 V HN 0.561 nan 8.190 nan 0.000 0.447 155 S N -0.658 115.107 115.700 0.109 0.000 2.400 155 S HA -0.259 4.210 4.470 -0.002 0.000 0.232 155 S C 1.960 176.665 174.600 0.174 0.000 1.025 155 S CA 1.644 59.995 58.200 0.250 0.000 0.993 155 S CB -0.293 63.114 63.200 0.344 0.000 0.808 155 S HN 0.667 nan 8.310 nan 0.000 0.478 156 E N 0.551 120.824 120.200 0.121 0.000 2.118 156 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 156 E C 1.821 178.462 176.600 0.069 0.000 0.992 156 E CA 1.512 57.963 56.400 0.085 0.000 0.804 156 E CB 0.082 29.820 29.700 0.063 0.000 0.741 156 E HN 0.527 nan 8.360 nan 0.000 0.458 157 V N -2.724 117.236 119.914 0.076 0.000 3.645 157 V HA 0.221 4.339 4.120 -0.002 0.000 0.275 157 V C -0.133 176.037 176.094 0.127 0.000 1.356 157 V CA -0.345 61.999 62.300 0.073 0.000 1.051 157 V CB -0.116 31.735 31.823 0.048 0.000 0.828 157 V HN 0.129 nan 8.190 nan 0.000 0.441 158 Y N 4.146 124.442 120.300 -0.006 0.000 2.464 158 Y HA 0.691 5.240 4.550 -0.002 0.000 0.326 158 Y C -2.573 173.352 175.900 0.041 0.000 0.969 158 Y CA -2.910 55.200 58.100 0.016 0.000 1.270 158 Y CB 2.357 40.781 38.460 -0.060 0.000 1.103 158 Y HN 0.095 nan 8.280 nan 0.000 0.491 159 P HA 0.161 nan 4.420 nan 0.000 0.226 159 P C -1.042 175.842 177.300 -0.693 0.000 1.758 159 P CA 0.726 63.588 63.100 -0.396 0.000 0.896 159 P CB -0.064 31.402 31.700 -0.390 0.000 1.784 160 H N -1.760 117.162 119.070 -0.246 0.000 3.008 160 H HA 0.273 4.828 4.556 -0.002 0.000 0.354 160 H C 0.011 175.476 175.328 0.228 0.000 1.252 160 H CA -0.642 55.344 56.048 -0.103 0.000 1.117 160 H CB 1.775 31.359 29.762 -0.296 0.000 1.857 160 H HN -0.097 nan 8.280 nan 0.000 0.547 161 S N 1.371 117.284 115.700 0.354 0.000 2.568 161 S HA 0.319 4.787 4.470 -0.002 0.000 0.282 161 S C -0.198 174.712 174.600 0.517 0.000 1.338 161 S CA -0.013 58.372 58.200 0.308 0.000 1.045 161 S CB -0.193 63.140 63.200 0.222 0.000 0.873 161 S HN 0.430 nan 8.310 nan 0.000 0.516 162 F N -1.515 118.546 119.950 0.186 0.000 2.789 162 F HA 0.868 5.393 4.527 -0.002 0.000 0.319 162 F C -0.065 175.513 175.800 -0.369 0.000 1.168 162 F CA -1.199 56.848 58.000 0.078 0.000 0.934 162 F CB 0.874 39.911 39.000 0.062 0.000 1.375 162 F HN 0.655 nan 8.300 nan 0.000 0.480 163 G N -0.130 108.211 108.800 -0.766 0.000 2.600 163 G HA2 0.671 4.629 3.960 -0.002 0.000 0.303 163 G HA3 0.671 4.629 3.960 -0.002 0.000 0.303 163 G C -1.675 172.803 174.900 -0.704 0.000 1.253 163 G CA -0.726 43.320 45.100 -1.757 0.000 0.974 163 G HN 1.405 nan 8.290 nan 0.000 0.483 164 V N -1.680 117.871 119.914 -0.604 0.000 2.604 164 V HA 0.798 4.917 4.120 -0.002 0.000 0.305 164 V C -0.516 175.450 176.094 -0.212 0.000 1.043 164 V CA -1.451 60.693 62.300 -0.259 0.000 0.888 164 V CB 1.544 33.261 31.823 -0.178 0.000 0.995 164 V HN 0.690 nan 8.190 nan 0.000 0.429 165 K N 5.404 125.738 120.400 -0.110 0.000 2.248 165 K HA 0.615 4.933 4.320 -0.002 0.000 0.281 165 K C -0.454 176.100 176.600 -0.078 0.000 1.054 165 K CA -0.339 55.907 56.287 -0.067 0.000 0.903 165 K CB 0.968 33.456 32.500 -0.021 0.000 1.077 165 K HN 0.793 nan 8.250 nan 0.000 0.474 166 M N 6.156 125.695 119.600 -0.100 0.000 2.472 166 M HA 0.421 4.900 4.480 -0.002 0.000 0.331 166 M C -2.230 173.998 176.300 -0.120 0.000 1.170 166 M CA -2.734 52.501 55.300 -0.107 0.000 1.009 166 M CB 1.114 33.614 32.600 -0.167 0.000 1.672 166 M HN 0.523 nan 8.290 nan 0.000 0.453 167 P HA 0.343 nan 4.420 nan 0.000 0.276 167 P C -2.755 174.317 177.300 -0.379 0.000 1.252 167 P CA -1.320 61.645 63.100 -0.225 0.000 0.802 167 P CB -0.409 31.146 31.700 -0.243 0.000 1.035 168 P HA 0.158 nan 4.420 nan 0.000 0.271 168 P C -0.981 175.879 177.300 -0.733 0.000 1.218 168 P CA 0.364 63.221 63.100 -0.406 0.000 0.780 168 P CB 0.299 31.776 31.700 -0.373 0.000 0.901 169 Y N 0.396 120.531 120.300 -0.274 0.000 2.567 169 Y HA 0.440 4.989 4.550 -0.002 0.000 0.333 169 Y C 0.902 176.317 175.900 -0.808 0.000 1.106 169 Y CA -0.514 57.363 58.100 -0.372 0.000 1.157 169 Y CB 1.223 39.650 38.460 -0.056 0.000 1.277 169 Y HN 0.203 nan 8.280 nan 0.000 0.490 170 F N -0.280 119.610 119.950 -0.100 0.000 2.825 170 F HA 0.239 4.765 4.527 -0.002 0.000 0.322 170 F C -0.945 174.765 175.800 -0.150 0.000 1.127 170 F CA -0.642 57.306 58.000 -0.087 0.000 1.164 170 F CB 0.608 39.589 39.000 -0.032 0.000 1.101 170 F HN 0.457 nan 8.300 nan 0.000 0.529 171 D N -2.841 117.407 120.400 -0.254 0.000 2.622 171 D HA 0.216 4.855 4.640 -0.002 0.000 0.255 171 D C 0.098 176.293 176.300 -0.176 0.000 1.246 171 D CA -0.689 53.265 54.000 -0.077 0.000 0.795 171 D CB 0.203 41.053 40.800 0.084 0.000 1.369 171 D HN -0.259 nan 8.370 nan 0.000 0.425 172 F N 0.542 120.412 119.950 -0.134 0.000 2.234 172 F HA 0.155 4.681 4.527 -0.002 0.000 0.299 172 F C 2.609 178.393 175.800 -0.026 0.000 1.087 172 F CA 1.026 59.046 58.000 0.033 0.000 1.340 172 F CB -0.970 38.093 39.000 0.104 0.000 1.031 172 F HN 0.639 nan 8.300 nan 0.000 0.500 173 A N -0.507 122.403 122.820 0.150 0.000 1.908 173 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 173 A C 1.896 179.423 177.584 -0.094 0.000 1.181 173 A CA 2.134 54.187 52.037 0.025 0.000 0.627 173 A CB -1.032 17.985 19.000 0.029 0.000 0.818 173 A HN 0.430 nan 8.150 nan 0.000 0.445 174 H N -2.139 116.870 119.070 -0.100 0.000 2.403 174 H HA 0.079 4.634 4.556 -0.002 0.000 0.298 174 H C 1.703 176.831 175.328 -0.333 0.000 1.059 174 H CA 1.479 57.435 56.048 -0.152 0.000 1.363 174 H CB -0.229 29.507 29.762 -0.043 0.000 1.410 174 H HN 0.475 nan 8.280 nan 0.000 0.528 175 F N 1.202 121.053 119.950 -0.165 0.000 2.091 175 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 175 F C 2.070 177.588 175.800 -0.471 0.000 1.103 175 F CA 1.275 58.996 58.000 -0.464 0.000 1.228 175 F CB -0.692 37.987 39.000 -0.534 0.000 0.984 175 F HN 0.191 nan 8.300 nan 0.000 0.477 176 D N -0.103 120.216 120.400 -0.136 0.000 2.097 176 D HA -0.124 4.514 4.640 -0.002 0.000 0.195 176 D C 2.383 178.528 176.300 -0.260 0.000 0.989 176 D CA 1.554 55.447 54.000 -0.177 0.000 0.827 176 D CB -0.692 40.041 40.800 -0.111 0.000 0.966 176 D HN 0.215 nan 8.370 nan 0.000 0.456 177 A N 1.121 123.705 122.820 -0.393 0.000 1.877 177 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 177 A C 2.327 179.445 177.584 -0.776 0.000 1.186 177 A CA 2.399 54.045 52.037 -0.652 0.000 0.620 177 A CB -0.833 17.585 19.000 -0.970 0.000 0.822 177 A HN 0.235 nan 8.150 nan 0.000 0.443 178 A N -0.103 122.270 122.820 -0.746 0.000 1.877 178 A HA 0.122 4.441 4.320 -0.002 0.000 0.216 178 A C 2.534 180.151 177.584 0.056 0.000 1.186 178 A CA 2.324 54.217 52.037 -0.241 0.000 0.620 178 A CB -1.132 17.944 19.000 0.127 0.000 0.822 178 A HN 1.126 nan 8.150 nan 0.000 0.443 179 A N -0.472 122.390 122.820 0.070 0.000 1.933 179 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 179 A C 2.032 179.617 177.584 0.001 0.000 1.175 179 A CA 1.887 53.984 52.037 0.100 0.000 0.628 179 A CB -0.558 18.407 19.000 -0.058 0.000 0.814 179 A HN 0.708 nan 8.150 nan 0.000 0.444 180 E N -0.185 119.963 120.200 -0.087 0.000 2.051 180 E HA -0.190 4.158 4.350 -0.002 0.000 0.192 180 E C 1.853 178.428 176.600 -0.042 0.000 0.991 180 E CA 1.426 57.773 56.400 -0.087 0.000 0.799 180 E CB -0.242 29.379 29.700 -0.132 0.000 0.748 180 E HN 0.655 nan 8.360 nan 0.000 0.449 181 I N 0.890 121.446 120.570 -0.024 0.000 2.142 181 I HA -0.309 3.860 4.170 -0.002 0.000 0.240 181 I C 2.443 178.698 176.117 0.231 0.000 1.078 181 I CA 1.016 62.381 61.300 0.108 0.000 1.343 181 I CB -0.217 37.864 38.000 0.135 0.000 1.046 181 I HN 0.201 nan 8.210 nan 0.000 0.405 182 L N 0.364 121.689 121.223 0.170 0.000 2.083 182 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 182 L C 2.083 179.032 176.870 0.132 0.000 1.083 182 L CA 1.133 56.074 54.840 0.168 0.000 0.752 182 L CB -0.815 41.294 42.059 0.082 0.000 0.899 182 L HN 0.335 nan 8.230 nan 0.000 0.433 183 N N 0.245 118.979 118.700 0.056 0.000 2.443 183 N HA -0.157 4.581 4.740 -0.002 0.000 0.184 183 N C 1.521 176.992 175.510 -0.065 0.000 1.037 183 N CA 0.868 53.913 53.050 -0.009 0.000 0.896 183 N CB -0.089 38.378 38.487 -0.033 0.000 0.959 183 N HN 0.482 nan 8.380 nan 0.000 0.442 184 E N -0.795 119.338 120.200 -0.112 0.000 2.347 184 E HA -0.025 4.324 4.350 -0.002 0.000 0.196 184 E C -0.446 175.789 176.600 -0.609 0.000 1.008 184 E CA 0.457 56.623 56.400 -0.390 0.000 0.852 184 E CB 0.057 29.415 29.700 -0.571 0.000 0.783 184 E HN 0.267 nan 8.360 nan 0.000 0.505 185 F N 0.146 120.069 119.950 -0.043 0.000 2.359 185 F HA 0.264 4.790 4.527 -0.002 0.000 0.370 185 F C -1.915 173.826 175.800 -0.097 0.000 1.077 185 F CA -2.483 55.485 58.000 -0.053 0.000 1.136 185 F CB 1.561 40.532 39.000 -0.048 0.000 1.387 185 F HN -0.140 nan 8.300 nan 0.000 0.468 186 P HA -0.161 nan 4.420 nan 0.000 0.218 186 P C 1.294 178.578 177.300 -0.026 0.000 1.148 186 P CA 1.399 64.496 63.100 -0.006 0.000 0.822 186 P CB 0.240 31.937 31.700 -0.006 0.000 0.784 187 K N -0.719 119.676 120.400 -0.008 0.000 2.280 187 K HA -0.019 4.300 4.320 -0.002 0.000 0.202 187 K C 0.248 176.588 176.600 -0.434 0.000 1.047 187 K CA 0.518 56.757 56.287 -0.080 0.000 0.942 187 K CB -0.359 32.210 32.500 0.116 0.000 0.739 187 K HN -0.001 nan 8.250 nan 0.000 0.457 188 V N 2.983 122.582 119.914 -0.525 0.000 2.364 188 V HA -0.025 4.094 4.120 -0.002 0.000 0.252 188 V C 0.888 176.773 176.094 -0.348 0.000 1.075 188 V CA 0.413 62.301 62.300 -0.687 0.000 1.033 188 V CB 0.746 32.263 31.823 -0.510 0.000 1.116 188 V HN 0.246 nan 8.190 nan 0.000 0.488 189 Q N 3.435 123.062 119.800 -0.288 0.000 2.396 189 Q HA 0.214 4.553 4.340 -0.002 0.000 0.209 189 Q C 0.175 176.190 176.000 0.024 0.000 0.906 189 Q CA 0.520 56.288 55.803 -0.058 0.000 0.927 189 Q CB 0.746 29.527 28.738 0.072 0.000 1.069 189 Q HN 0.811 nan 8.270 nan 0.000 0.523 190 F N -1.564 118.243 119.950 -0.238 0.000 2.613 190 F HA 0.709 5.235 4.527 -0.002 0.000 0.310 190 F C -1.113 174.461 175.800 -0.377 0.000 1.085 190 F CA -1.556 56.224 58.000 -0.367 0.000 0.945 190 F CB 1.159 39.720 39.000 -0.732 0.000 1.298 190 F HN -0.261 nan 8.300 nan 0.000 0.455 191 I N 1.929 122.382 120.570 -0.196 0.000 2.466 191 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 191 I C -0.886 175.166 176.117 -0.109 0.000 1.026 191 I CA -0.698 60.455 61.300 -0.246 0.000 1.078 191 I CB 2.500 40.340 38.000 -0.266 0.000 1.249 191 I HN 0.680 nan 8.210 nan 0.000 0.429 192 T N 4.765 119.264 114.554 -0.092 0.000 2.743 192 T HA 0.337 4.686 4.350 -0.002 0.000 0.292 192 T C -0.609 174.077 174.700 -0.024 0.000 0.972 192 T CA -0.256 61.868 62.100 0.039 0.000 0.967 192 T CB 0.339 69.274 68.868 0.113 0.000 0.926 192 T HN 0.517 nan 8.240 nan 0.000 0.459 193 C N 5.831 125.137 119.300 0.009 0.000 2.316 193 C HA 0.765 5.224 4.460 -0.002 0.000 0.324 193 C C 0.195 175.207 174.990 0.037 0.000 1.226 193 C CA -1.090 57.925 59.018 -0.006 0.000 1.450 193 C CB -1.472 26.274 27.740 0.011 0.000 2.123 193 C HN 0.933 nan 8.230 nan 0.000 0.454 194 I N 0.654 121.253 120.570 0.048 0.000 3.095 194 I HA 0.616 4.784 4.170 -0.002 0.000 0.310 194 I C -0.499 175.636 176.117 0.029 0.000 1.196 194 I CA -0.545 60.765 61.300 0.017 0.000 0.985 194 I CB 1.240 39.246 38.000 0.010 0.000 1.250 194 I HN 0.371 nan 8.210 nan 0.000 0.446 195 N N 1.383 120.084 118.700 0.001 0.000 2.322 195 N HA 0.252 4.991 4.740 -0.002 0.000 0.270 195 N C -0.211 175.320 175.510 0.036 0.000 1.286 195 N CA -0.075 52.984 53.050 0.015 0.000 0.948 195 N CB 1.029 39.510 38.487 -0.009 0.000 1.164 195 N HN 0.766 nan 8.380 nan 0.000 0.551 196 S N 0.270 116.000 115.700 0.049 0.000 2.566 196 S HA 0.089 4.558 4.470 -0.002 0.000 0.280 196 S C 0.575 175.224 174.600 0.082 0.000 1.343 196 S CA -0.221 58.022 58.200 0.071 0.000 1.036 196 S CB 0.093 63.333 63.200 0.065 0.000 0.866 196 S HN 0.320 nan 8.310 nan 0.000 0.526 197 I N 2.538 123.176 120.570 0.113 0.000 2.505 197 I HA 0.115 4.284 4.170 -0.002 0.000 0.287 197 I C 1.298 177.464 176.117 0.082 0.000 1.104 197 I CA -0.146 61.244 61.300 0.150 0.000 1.387 197 I CB -0.188 37.918 38.000 0.175 0.000 1.404 197 I HN 0.657 nan 8.210 nan 0.000 0.528 198 G N 4.935 113.783 108.800 0.080 0.000 2.483 198 G HA2 0.029 3.988 3.960 -0.002 0.000 0.248 198 G HA3 0.029 3.988 3.960 -0.002 0.000 0.248 198 G C 0.473 175.398 174.900 0.042 0.000 1.248 198 G CA -0.327 44.801 45.100 0.047 0.000 0.838 198 G HN 0.855 nan 8.290 nan 0.000 0.566 199 N N -0.256 118.484 118.700 0.067 0.000 2.714 199 N HA -0.151 4.588 4.740 -0.002 0.000 0.252 199 N C 0.925 176.527 175.510 0.152 0.000 1.014 199 N CA 1.048 54.190 53.050 0.154 0.000 0.735 199 N CB -0.894 37.679 38.487 0.144 0.000 0.924 199 N HN 0.912 nan 8.380 nan 0.000 0.540 200 G N -0.251 108.557 108.800 0.014 0.000 2.634 200 G HA2 0.473 4.432 3.960 -0.002 0.000 0.255 200 G HA3 0.473 4.432 3.960 -0.002 0.000 0.255 200 G C -0.072 174.705 174.900 -0.205 0.000 1.205 200 G CA -0.394 44.644 45.100 -0.104 0.000 0.884 200 G HN 0.259 nan 8.290 nan 0.000 0.549 201 L N 0.986 122.018 121.223 -0.318 0.000 2.457 201 L HA 0.484 4.823 4.340 -0.002 0.000 0.266 201 L C -0.547 176.140 176.870 -0.304 0.000 0.979 201 L CA -0.517 54.043 54.840 -0.466 0.000 0.857 201 L CB 1.942 43.537 42.059 -0.774 0.000 1.213 201 L HN 0.281 nan 8.230 nan 0.000 0.418 202 V N 6.305 126.076 119.914 -0.239 0.000 2.465 202 V HA 0.466 4.585 4.120 -0.002 0.000 0.279 202 V C 0.225 176.234 176.094 -0.141 0.000 1.045 202 V CA -0.178 62.024 62.300 -0.163 0.000 0.938 202 V CB 1.423 33.173 31.823 -0.121 0.000 0.986 202 V HN 0.577 nan 8.190 nan 0.000 0.467 203 I N 3.790 124.296 120.570 -0.107 0.000 2.436 203 I HA 0.354 4.523 4.170 -0.002 0.000 0.289 203 I C -0.489 175.596 176.117 -0.053 0.000 1.010 203 I CA -0.577 60.672 61.300 -0.084 0.000 1.098 203 I CB 1.964 39.914 38.000 -0.084 0.000 1.266 203 I HN 0.500 nan 8.210 nan 0.000 0.434 204 D N 5.250 125.624 120.400 -0.044 0.000 2.339 204 D HA 0.277 4.916 4.640 -0.002 0.000 0.241 204 D C 0.842 177.127 176.300 -0.025 0.000 1.183 204 D CA -0.124 53.858 54.000 -0.029 0.000 0.859 204 D CB 1.949 42.734 40.800 -0.026 0.000 1.067 204 D HN 0.676 nan 8.370 nan 0.000 0.484 205 A N 4.854 127.662 122.820 -0.020 0.000 2.019 205 A HA -0.151 4.167 4.320 -0.002 0.000 0.219 205 A C 1.881 179.457 177.584 -0.014 0.000 1.164 205 A CA 0.988 53.015 52.037 -0.017 0.000 0.644 205 A CB -0.163 18.828 19.000 -0.014 0.000 0.805 205 A HN 0.606 nan 8.150 nan 0.000 0.449 206 E N -0.389 119.804 120.200 -0.013 0.000 2.046 206 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 206 E C 2.275 178.868 176.600 -0.011 0.000 0.982 206 E CA 1.923 58.316 56.400 -0.010 0.000 0.800 206 E CB -0.623 29.072 29.700 -0.009 0.000 0.756 206 E HN 0.781 nan 8.360 nan 0.000 0.449 207 T N -1.820 112.726 114.554 -0.012 0.000 3.100 207 T HA 0.035 4.384 4.350 -0.002 0.000 0.253 207 T C 0.404 175.096 174.700 -0.014 0.000 1.118 207 T CA 0.382 62.475 62.100 -0.012 0.000 1.058 207 T CB -0.103 68.757 68.868 -0.012 0.000 0.953 207 T HN 0.178 nan 8.240 nan 0.000 0.515 208 E N 1.019 121.209 120.200 -0.017 0.000 2.476 208 E HA -0.183 4.166 4.350 -0.002 0.000 0.251 208 E C -0.088 176.498 176.600 -0.022 0.000 1.130 208 E CA 0.488 56.876 56.400 -0.019 0.000 0.736 208 E CB -2.156 27.536 29.700 -0.014 0.000 1.298 208 E HN 0.853 nan 8.360 nan 0.000 0.400 209 S N -1.750 113.934 115.700 -0.027 0.000 2.651 209 S HA 0.742 5.210 4.470 -0.002 0.000 0.279 209 S C 0.331 174.904 174.600 -0.045 0.000 1.148 209 S CA -0.599 57.583 58.200 -0.030 0.000 0.837 209 S CB 2.046 65.234 63.200 -0.021 0.000 1.138 209 S HN 0.527 nan 8.310 nan 0.000 0.478 210 V N -0.042 119.840 119.914 -0.053 0.000 3.546 210 V HA 0.586 4.705 4.120 -0.002 0.000 0.296 210 V C 1.314 177.376 176.094 -0.053 0.000 1.082 210 V CA 0.381 62.637 62.300 -0.073 0.000 1.086 210 V CB 0.593 32.366 31.823 -0.085 0.000 1.174 210 V HN 1.641 nan 8.190 nan 0.000 0.464 211 V N -0.704 119.174 119.914 -0.060 0.000 3.604 211 V HA 0.464 4.583 4.120 -0.002 0.000 0.277 211 V C 0.557 176.630 176.094 -0.036 0.000 1.399 211 V CA 0.645 62.917 62.300 -0.047 0.000 1.034 211 V CB -0.680 31.109 31.823 -0.057 0.000 0.824 211 V HN 0.926 nan 8.190 nan 0.000 0.439 212 I N -2.504 118.047 120.570 -0.033 0.000 2.785 212 I HA 0.593 4.762 4.170 -0.002 0.000 0.302 212 I C 0.847 176.968 176.117 0.006 0.000 1.069 212 I CA -0.888 60.407 61.300 -0.009 0.000 1.045 212 I CB 2.348 40.344 38.000 -0.006 0.000 1.236 212 I HN -0.039 nan 8.210 nan 0.000 0.429 213 K N 2.449 122.860 120.400 0.019 0.000 2.067 213 K HA 0.296 4.615 4.320 -0.002 0.000 0.203 213 K C -1.560 175.061 176.600 0.035 0.000 1.048 213 K CA 0.244 56.545 56.287 0.024 0.000 0.954 213 K CB -0.762 31.752 32.500 0.022 0.000 0.737 213 K HN 0.549 nan 8.250 nan 0.000 0.444 214 P HA 0.001 nan 4.420 nan 0.000 0.272 214 P C -1.158 176.183 177.300 0.068 0.000 1.223 214 P CA 0.316 63.443 63.100 0.045 0.000 0.784 214 P CB 0.677 32.403 31.700 0.043 0.000 0.923 215 K N 1.386 121.825 120.400 0.064 0.000 3.071 215 K HA -0.288 4.031 4.320 -0.002 0.000 0.265 215 K C -0.286 176.429 176.600 0.191 0.000 1.060 215 K CA 0.753 57.091 56.287 0.085 0.000 0.767 215 K CB -1.591 30.959 32.500 0.083 0.000 1.241 215 K HN 0.544 nan 8.250 nan 0.000 0.486 216 Q N -2.890 117.000 119.800 0.150 0.000 2.480 216 Q HA -0.287 4.052 4.340 -0.002 0.000 0.265 216 Q C 0.741 176.850 176.000 0.182 0.000 1.072 216 Q CA 1.423 57.337 55.803 0.185 0.000 1.018 216 Q CB -1.670 27.213 28.738 0.242 0.000 1.433 216 Q HN 0.988 nan 8.270 nan 0.000 0.513 217 G N -2.085 106.783 108.800 0.113 0.000 2.195 217 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.246 217 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.246 217 G C -0.094 174.763 174.900 -0.072 0.000 0.984 217 G CA -0.077 45.013 45.100 -0.017 0.000 0.633 217 G HN 0.289 nan 8.290 nan 0.000 0.525 218 F N 1.493 121.424 119.950 -0.031 0.000 2.443 218 F HA 0.561 5.087 4.527 -0.002 0.000 0.353 218 F C 1.147 176.928 175.800 -0.032 0.000 1.101 218 F CA 0.917 58.894 58.000 -0.037 0.000 1.226 218 F CB 1.578 40.557 39.000 -0.035 0.000 1.140 218 F HN 0.395 nan 8.300 nan 0.000 0.557 219 G N 0.856 109.721 108.800 0.108 0.000 2.576 219 G HA2 0.496 4.454 3.960 -0.002 0.000 0.290 219 G HA3 0.496 4.454 3.960 -0.002 0.000 0.290 219 G C -0.988 173.931 174.900 0.032 0.000 1.442 219 G CA -0.574 44.563 45.100 0.061 0.000 0.792 219 G HN 0.838 nan 8.290 nan 0.000 0.491 220 G N -0.685 108.138 108.800 0.038 0.000 2.403 220 G HA2 0.514 4.473 3.960 -0.002 0.000 0.259 220 G HA3 0.514 4.473 3.960 -0.002 0.000 0.259 220 G C -0.017 174.898 174.900 0.026 0.000 1.244 220 G CA -0.344 44.779 45.100 0.038 0.000 0.849 220 G HN 0.593 nan 8.290 nan 0.000 0.532 221 L N 1.892 123.127 121.223 0.020 0.000 2.307 221 L HA 0.674 5.013 4.340 -0.002 0.000 0.282 221 L C 0.934 177.871 176.870 0.112 0.000 1.051 221 L CA -0.535 54.319 54.840 0.023 0.000 0.804 221 L CB 1.612 43.627 42.059 -0.073 0.000 1.197 221 L HN 0.646 nan 8.230 nan 0.000 0.431 222 G N 0.314 109.213 108.800 0.165 0.000 2.816 222 G HA2 0.735 4.693 3.960 -0.002 0.000 0.288 222 G HA3 0.735 4.693 3.960 -0.002 0.000 0.288 222 G C -0.232 174.829 174.900 0.269 0.000 1.334 222 G CA -0.204 45.012 45.100 0.193 0.000 0.978 222 G HN 0.955 nan 8.290 nan 0.000 0.493 223 G N -0.380 108.568 108.800 0.246 0.000 2.499 223 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.232 223 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.232 223 G C 1.074 176.191 174.900 0.361 0.000 1.251 223 G CA 0.480 45.794 45.100 0.357 0.000 0.917 223 G HN 0.801 nan 8.290 nan 0.000 0.580 224 R N -0.914 119.739 120.500 0.255 0.000 2.127 224 R HA -0.081 4.258 4.340 -0.002 0.000 0.238 224 R C 2.395 178.717 176.300 0.036 0.000 1.134 224 R CA 2.123 58.242 56.100 0.032 0.000 0.975 224 R CB -0.419 29.736 30.300 -0.241 0.000 0.865 224 R HN 0.558 nan 8.270 nan 0.000 0.447 225 Y N 0.201 120.561 120.300 0.099 0.000 2.181 225 Y HA -0.219 4.330 4.550 -0.002 0.000 0.284 225 Y C 2.306 178.272 175.900 0.111 0.000 1.179 225 Y CA 1.579 59.730 58.100 0.086 0.000 1.179 225 Y CB -0.357 38.147 38.460 0.073 0.000 0.973 225 Y HN 0.010 nan 8.280 nan 0.000 0.519 226 V N -2.940 117.147 119.914 0.290 0.000 3.578 226 V HA 0.107 4.226 4.120 -0.002 0.000 0.290 226 V C 1.743 177.955 176.094 0.197 0.000 1.376 226 V CA 0.179 62.620 62.300 0.236 0.000 1.083 226 V CB -0.333 31.618 31.823 0.214 0.000 0.911 226 V HN 0.235 nan 8.190 nan 0.000 0.433 227 L N 1.842 123.182 121.223 0.195 0.000 1.989 227 L HA 0.103 4.441 4.340 -0.002 0.000 0.211 227 L C -0.089 176.861 176.870 0.134 0.000 1.071 227 L CA 2.651 57.602 54.840 0.186 0.000 0.749 227 L CB -1.624 40.552 42.059 0.195 0.000 0.890 227 L HN 0.271 nan 8.230 nan 0.000 0.431 228 P HA -0.099 nan 4.420 nan 0.000 0.218 228 P C 1.561 178.932 177.300 0.118 0.000 1.149 228 P CA 1.711 64.880 63.100 0.115 0.000 0.817 228 P CB -0.153 31.622 31.700 0.125 0.000 0.785 229 T N -0.748 113.893 114.554 0.145 0.000 2.777 229 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 229 T C 1.890 176.632 174.700 0.069 0.000 1.040 229 T CA 1.538 63.719 62.100 0.134 0.000 1.141 229 T CB -0.859 68.122 68.868 0.188 0.000 0.868 229 T HN 0.038 nan 8.240 nan 0.000 0.444 230 A N 1.448 124.303 122.820 0.059 0.000 1.877 230 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 230 A C 2.296 179.823 177.584 -0.096 0.000 1.186 230 A CA 1.226 53.258 52.037 -0.008 0.000 0.620 230 A CB -0.921 18.084 19.000 0.009 0.000 0.822 230 A HN 0.467 nan 8.150 nan 0.000 0.443 231 L N -0.706 120.458 121.223 -0.098 0.000 2.042 231 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 231 L C 3.106 179.932 176.870 -0.073 0.000 1.076 231 L CA 1.153 55.920 54.840 -0.122 0.000 0.749 231 L CB -0.651 41.378 42.059 -0.051 0.000 0.893 231 L HN 0.457 nan 8.230 nan 0.000 0.432 232 A N 0.117 122.932 122.820 -0.008 0.000 1.877 232 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 232 A C 2.127 179.625 177.584 -0.144 0.000 1.186 232 A CA 1.947 53.981 52.037 -0.005 0.000 0.620 232 A CB -0.637 18.457 19.000 0.156 0.000 0.822 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 N N -0.252 118.430 118.700 -0.029 0.000 2.142 233 N HA -0.085 4.654 4.740 -0.002 0.000 0.186 233 N C 1.813 177.366 175.510 0.071 0.000 1.023 233 N CA 1.550 54.624 53.050 0.040 0.000 0.852 233 N CB -0.288 38.331 38.487 0.220 0.000 0.998 233 N HN 0.513 nan 8.380 nan 0.000 0.424 234 I N 1.442 122.012 120.570 0.000 0.000 2.118 234 I HA -0.307 3.862 4.170 -0.002 0.000 0.241 234 I C 2.217 178.335 176.117 0.001 0.000 1.070 234 I CA 1.274 62.572 61.300 -0.003 0.000 1.327 234 I CB -0.311 37.615 38.000 -0.122 0.000 1.034 234 I HN 0.131 nan 8.210 nan 0.000 0.405 235 N N 0.690 119.337 118.700 -0.088 0.000 2.142 235 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 235 N C 1.791 177.206 175.510 -0.159 0.000 1.023 235 N CA 1.446 54.451 53.050 -0.074 0.000 0.852 235 N CB -0.110 38.319 38.487 -0.097 0.000 0.998 235 N HN 0.324 nan 8.380 nan 0.000 0.424 236 A N -0.354 122.202 122.820 -0.441 0.000 1.883 236 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 236 A C 1.931 179.127 177.584 -0.647 0.000 1.186 236 A CA 1.329 52.858 52.037 -0.846 0.000 0.624 236 A CB -1.087 16.725 19.000 -1.981 0.000 0.822 236 A HN 0.386 nan 8.150 nan 0.000 0.444 237 F N -2.314 117.462 119.950 -0.290 0.000 2.293 237 F HA -0.021 4.504 4.527 -0.002 0.000 0.297 237 F C 2.131 177.878 175.800 -0.088 0.000 1.089 237 F CA 1.048 58.959 58.000 -0.148 0.000 1.377 237 F CB -0.737 38.220 39.000 -0.071 0.000 1.051 237 F HN 0.406 nan 8.300 nan 0.000 0.511 238 Y N 1.491 121.790 120.300 -0.002 0.000 2.114 238 Y HA -0.288 4.261 4.550 -0.002 0.000 0.282 238 Y C 2.433 178.290 175.900 -0.072 0.000 1.165 238 Y CA 1.742 59.820 58.100 -0.036 0.000 1.148 238 Y CB -0.441 37.981 38.460 -0.063 0.000 0.972 238 Y HN -0.092 nan 8.280 nan 0.000 0.504 239 R N -0.454 119.931 120.500 -0.192 0.000 2.073 239 R HA -0.061 4.278 4.340 -0.002 0.000 0.229 239 R C 2.345 178.492 176.300 -0.254 0.000 1.120 239 R CA 1.656 57.597 56.100 -0.266 0.000 0.967 239 R CB -0.234 29.956 30.300 -0.184 0.000 0.862 239 R HN 0.296 nan 8.270 nan 0.000 0.436 240 R N -0.759 119.600 120.500 -0.235 0.000 2.240 240 R HA 0.104 4.443 4.340 -0.002 0.000 0.203 240 R C 0.271 176.498 176.300 -0.121 0.000 1.011 240 R CA 0.362 56.344 56.100 -0.196 0.000 1.007 240 R CB 0.470 30.613 30.300 -0.262 0.000 0.911 240 R HN 0.123 nan 8.270 nan 0.000 0.468 241 C N 1.683 120.927 119.300 -0.093 0.000 3.075 241 C HA 0.278 4.737 4.460 -0.002 0.000 0.262 241 C C -1.465 173.460 174.990 -0.107 0.000 1.371 241 C CA -1.308 57.680 59.018 -0.051 0.000 1.594 241 C CB 0.906 28.672 27.740 0.044 0.000 1.849 241 C HN 0.266 nan 8.230 nan 0.000 0.475 242 P HA -0.036 nan 4.420 nan 0.000 0.226 242 P C 1.361 178.593 177.300 -0.112 0.000 1.153 242 P CA 1.276 64.258 63.100 -0.197 0.000 0.777 242 P CB 0.238 31.828 31.700 -0.183 0.000 0.794 243 G N -0.517 108.239 108.800 -0.073 0.000 2.985 243 G HA2 0.003 3.962 3.960 -0.002 0.000 0.209 243 G HA3 0.003 3.962 3.960 -0.002 0.000 0.209 243 G C 0.572 175.460 174.900 -0.019 0.000 1.165 243 G CA 0.021 45.096 45.100 -0.041 0.000 0.776 243 G HN 0.292 nan 8.290 nan 0.000 0.541 244 K N -0.545 119.846 120.400 -0.015 0.000 2.352 244 K HA 0.644 4.963 4.320 -0.002 0.000 0.240 244 K C -0.869 175.766 176.600 0.057 0.000 1.017 244 K CA -0.849 55.446 56.287 0.014 0.000 0.851 244 K CB 2.129 34.624 32.500 -0.009 0.000 1.261 244 K HN -0.062 nan 8.250 nan 0.000 0.451 245 L N 1.610 122.893 121.223 0.100 0.000 2.360 245 L HA 0.465 4.804 4.340 -0.002 0.000 0.271 245 L C -0.339 176.628 176.870 0.162 0.000 1.057 245 L CA -1.148 53.788 54.840 0.159 0.000 0.803 245 L CB 0.665 42.853 42.059 0.215 0.000 1.207 245 L HN 0.312 nan 8.230 nan 0.000 0.445 246 I N 1.420 122.118 120.570 0.214 0.000 2.404 246 I HA 0.372 4.541 4.170 -0.002 0.000 0.293 246 I C -0.525 175.813 176.117 0.368 0.000 0.992 246 I CA -0.365 61.057 61.300 0.204 0.000 1.149 246 I CB 1.396 39.499 38.000 0.172 0.000 1.315 246 I HN 0.236 nan 8.210 nan 0.000 0.446 247 F N 3.194 123.148 119.950 0.007 0.000 2.415 247 F HA 0.601 5.126 4.527 -0.002 0.000 0.348 247 F C 0.991 176.779 175.800 -0.019 0.000 1.119 247 F CA -1.325 56.633 58.000 -0.071 0.000 1.069 247 F CB 1.574 40.496 39.000 -0.131 0.000 1.124 247 F HN 0.469 nan 8.300 nan 0.000 0.472 248 G N 1.187 110.094 108.800 0.178 0.000 2.395 248 G HA2 0.437 4.396 3.960 -0.002 0.000 0.283 248 G HA3 0.437 4.396 3.960 -0.002 0.000 0.283 248 G C -1.367 173.708 174.900 0.293 0.000 1.178 248 G CA -0.327 44.919 45.100 0.243 0.000 0.837 248 G HN 0.819 nan 8.290 nan 0.000 0.518 249 C N 1.068 120.545 119.300 0.295 0.000 2.716 249 C HA 0.858 5.317 4.460 -0.002 0.000 0.366 249 C C -0.042 175.112 174.990 0.274 0.000 1.073 249 C CA 0.597 59.765 59.018 0.251 0.000 1.260 249 C CB 0.302 28.123 27.740 0.135 0.000 1.755 249 C HN 1.921 nan 8.230 nan 0.000 0.475 250 G N 3.551 112.525 108.800 0.290 0.000 2.677 250 G HA2 0.498 4.457 3.960 -0.002 0.000 0.321 250 G HA3 0.498 4.457 3.960 -0.002 0.000 0.321 250 G C 0.501 175.577 174.900 0.293 0.000 1.449 250 G CA 0.517 45.759 45.100 0.236 0.000 1.064 250 G HN 2.476 nan 8.290 nan 0.000 0.627 251 G N -0.606 108.319 108.800 0.208 0.000 2.147 251 G HA2 0.013 3.972 3.960 -0.002 0.000 0.244 251 G HA3 0.013 3.972 3.960 -0.002 0.000 0.244 251 G C 0.483 175.538 174.900 0.257 0.000 1.005 251 G CA 0.597 45.863 45.100 0.275 0.000 0.713 251 G HN 1.803 nan 8.290 nan 0.000 0.515 252 V N 0.513 120.453 119.914 0.042 0.000 2.389 252 V HA 0.460 4.579 4.120 -0.002 0.000 0.264 252 V C 0.906 176.937 176.094 -0.106 0.000 1.049 252 V CA 0.091 62.377 62.300 -0.024 0.000 0.932 252 V CB 0.636 32.365 31.823 -0.157 0.000 1.011 252 V HN 0.328 nan 8.190 nan 0.000 0.475 253 Y N 2.296 122.584 120.300 -0.021 0.000 2.467 253 Y HA 0.198 4.747 4.550 -0.002 0.000 0.259 253 Y C 1.369 177.231 175.900 -0.064 0.000 1.084 253 Y CA 0.276 58.346 58.100 -0.049 0.000 1.275 253 Y CB 0.857 39.297 38.460 -0.033 0.000 1.208 253 Y HN 0.709 nan 8.280 nan 0.000 0.511 254 T N -4.187 110.441 114.554 0.122 0.000 2.865 254 T HA 0.486 4.835 4.350 -0.002 0.000 0.294 254 T C 1.273 176.028 174.700 0.092 0.000 1.119 254 T CA -0.284 61.857 62.100 0.068 0.000 1.007 254 T CB 1.334 70.247 68.868 0.075 0.000 1.225 254 T HN 0.057 nan 8.240 nan 0.000 0.515 255 G N -0.257 108.595 108.800 0.087 0.000 2.450 255 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.220 255 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.220 255 G C 1.094 176.117 174.900 0.206 0.000 1.130 255 G CA 1.128 46.335 45.100 0.180 0.000 0.760 255 G HN 0.933 nan 8.290 nan 0.000 0.557 256 E N 0.452 120.736 120.200 0.140 0.000 2.051 256 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 256 E C 1.887 178.633 176.600 0.243 0.000 0.991 256 E CA 1.214 57.711 56.400 0.161 0.000 0.799 256 E CB -0.035 29.713 29.700 0.080 0.000 0.748 256 E HN 0.292 nan 8.360 nan 0.000 0.449 257 D N 0.460 120.976 120.400 0.193 0.000 2.116 257 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 257 D C 1.849 178.267 176.300 0.198 0.000 0.998 257 D CA 1.498 55.618 54.000 0.199 0.000 0.836 257 D CB -0.449 40.452 40.800 0.168 0.000 0.951 257 D HN 0.326 nan 8.370 nan 0.000 0.449 258 A N 0.577 123.508 122.820 0.186 0.000 1.902 258 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 258 A C 2.127 179.844 177.584 0.222 0.000 1.181 258 A CA 1.147 53.279 52.037 0.158 0.000 0.623 258 A CB -1.076 18.130 19.000 0.344 0.000 0.818 258 A HN 0.240 nan 8.150 nan 0.000 0.443 259 F N 0.836 120.875 119.950 0.148 0.000 2.091 259 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 259 F C 1.910 177.814 175.800 0.173 0.000 1.103 259 F CA 1.940 60.032 58.000 0.154 0.000 1.228 259 F CB -0.300 38.717 39.000 0.027 0.000 0.984 259 F HN 0.164 nan 8.300 nan 0.000 0.477 260 L N -0.766 120.553 121.223 0.161 0.000 2.017 260 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 260 L C 2.643 179.543 176.870 0.050 0.000 1.073 260 L CA 1.675 56.554 54.840 0.065 0.000 0.745 260 L CB -1.256 40.910 42.059 0.178 0.000 0.894 260 L HN 0.255 nan 8.230 nan 0.000 0.432 261 H N -0.675 118.381 119.070 -0.023 0.000 2.319 261 H HA -0.180 4.375 4.556 -0.002 0.000 0.297 261 H C 2.364 177.606 175.328 -0.144 0.000 1.097 261 H CA 1.795 57.808 56.048 -0.058 0.000 1.285 261 H CB 0.109 29.852 29.762 -0.032 0.000 1.368 261 H HN 0.155 nan 8.280 nan 0.000 0.495 262 V N 0.862 120.758 119.914 -0.030 0.000 2.358 262 V HA -0.210 3.908 4.120 -0.002 0.000 0.246 262 V C 2.547 178.463 176.094 -0.297 0.000 1.047 262 V CA 1.068 63.245 62.300 -0.205 0.000 1.035 262 V CB -0.521 31.160 31.823 -0.237 0.000 0.658 262 V HN 0.192 nan 8.190 nan 0.000 0.452 263 L N 0.905 121.981 121.223 -0.245 0.000 2.081 263 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 263 L C 2.410 179.118 176.870 -0.270 0.000 1.080 263 L CA 2.340 57.025 54.840 -0.259 0.000 0.754 263 L CB -0.933 40.907 42.059 -0.366 0.000 0.893 263 L HN 0.285 nan 8.230 nan 0.000 0.433 264 A N -1.951 120.722 122.820 -0.245 0.000 2.119 264 A HA 0.316 4.635 4.320 -0.002 0.000 0.217 264 A C 1.808 179.147 177.584 -0.408 0.000 1.153 264 A CA 1.181 53.071 52.037 -0.245 0.000 0.692 264 A CB -0.480 18.413 19.000 -0.179 0.000 0.799 264 A HN 0.678 nan 8.150 nan 0.000 0.458 265 G N -2.949 105.541 108.800 -0.516 0.000 2.559 265 G HA2 0.279 4.238 3.960 -0.002 0.000 0.202 265 G HA3 0.279 4.238 3.960 -0.002 0.000 0.202 265 G C 0.324 175.014 174.900 -0.350 0.000 0.992 265 G CA -0.004 44.617 45.100 -0.798 0.000 0.764 265 G HN 1.292 nan 8.290 nan 0.000 0.525 266 A N 0.748 123.437 122.820 -0.218 0.000 2.477 266 A HA 0.713 5.032 4.320 -0.002 0.000 0.246 266 A C 1.394 178.879 177.584 -0.165 0.000 1.078 266 A CA 1.307 53.281 52.037 -0.106 0.000 0.770 266 A CB 0.610 19.584 19.000 -0.042 0.000 1.011 266 A HN 0.689 nan 8.150 nan 0.000 0.494 267 S N 1.439 117.073 115.700 -0.110 0.000 2.384 267 S HA 0.142 4.611 4.470 -0.002 0.000 0.217 267 S C 0.833 175.185 174.600 -0.413 0.000 1.041 267 S CA 0.548 58.627 58.200 -0.201 0.000 0.948 267 S CB -0.139 63.021 63.200 -0.067 0.000 0.872 267 S HN 0.730 nan 8.310 nan 0.000 0.512 268 M N 1.642 120.861 119.600 -0.634 0.000 2.598 268 M HA 0.506 4.985 4.480 -0.002 0.000 0.317 268 M C -0.951 175.035 176.300 -0.523 0.000 1.201 268 M CA -0.508 54.267 55.300 -0.876 0.000 0.971 268 M CB 1.402 32.963 32.600 -1.732 0.000 1.657 268 M HN -0.118 nan 8.290 nan 0.000 0.470 269 V N 2.361 122.006 119.914 -0.448 0.000 2.443 269 V HA 0.346 4.465 4.120 -0.002 0.000 0.293 269 V C -0.395 175.646 176.094 -0.088 0.000 1.021 269 V CA -0.814 61.348 62.300 -0.231 0.000 0.848 269 V CB 1.729 33.358 31.823 -0.322 0.000 0.998 269 V HN 0.778 nan 8.190 nan 0.000 0.424 270 Q N 2.976 122.764 119.800 -0.020 0.000 2.230 270 Q HA 0.732 5.070 4.340 -0.002 0.000 0.253 270 Q C -1.112 174.936 176.000 0.079 0.000 0.919 270 Q CA -0.711 55.118 55.803 0.044 0.000 0.908 270 Q CB 2.777 31.533 28.738 0.030 0.000 1.245 270 Q HN 0.562 nan 8.270 nan 0.000 0.437 271 V N 1.501 121.488 119.914 0.123 0.000 2.483 271 V HA 0.454 4.573 4.120 -0.002 0.000 0.297 271 V C 0.347 176.443 176.094 0.005 0.000 1.027 271 V CA -0.324 61.994 62.300 0.030 0.000 0.855 271 V CB 1.214 33.025 31.823 -0.021 0.000 0.995 271 V HN 1.041 nan 8.190 nan 0.000 0.424 272 G N 2.449 111.224 108.800 -0.041 0.000 2.529 272 G HA2 0.067 4.026 3.960 -0.002 0.000 0.220 272 G HA3 0.067 4.026 3.960 -0.002 0.000 0.220 272 G C 1.244 176.107 174.900 -0.062 0.000 1.976 272 G CA 1.038 46.125 45.100 -0.021 0.000 0.789 272 G HN 0.517 nan 8.290 nan 0.000 0.695 273 T N 2.186 116.712 114.554 -0.045 0.000 2.624 273 T HA -0.181 4.167 4.350 -0.002 0.000 0.268 273 T C 2.681 177.297 174.700 -0.140 0.000 1.041 273 T CA 2.300 64.394 62.100 -0.010 0.000 1.159 273 T CB -0.571 68.329 68.868 0.052 0.000 0.863 273 T HN 0.417 nan 8.240 nan 0.000 0.434 274 A N 1.002 123.570 122.820 -0.419 0.000 1.933 274 A HA -0.015 4.303 4.320 -0.002 0.000 0.218 274 A C 2.263 179.690 177.584 -0.261 0.000 1.175 274 A CA 1.494 53.255 52.037 -0.460 0.000 0.628 274 A CB -0.749 17.798 19.000 -0.755 0.000 0.814 274 A HN 0.437 nan 8.150 nan 0.000 0.444 275 L N -0.443 120.626 121.223 -0.256 0.000 2.046 275 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 275 L C 2.407 179.195 176.870 -0.136 0.000 1.077 275 L CA 2.764 57.468 54.840 -0.228 0.000 0.747 275 L CB -0.812 41.138 42.059 -0.182 0.000 0.896 275 L HN 0.447 nan 8.230 nan 0.000 0.432 276 Q N -0.163 119.572 119.800 -0.108 0.000 2.096 276 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 276 Q C 2.021 177.982 176.000 -0.066 0.000 0.982 276 Q CA 2.061 57.797 55.803 -0.112 0.000 0.850 276 Q CB -0.201 28.440 28.738 -0.162 0.000 0.901 276 Q HN 0.574 nan 8.270 nan 0.000 0.422 277 E N -0.318 119.868 120.200 -0.024 0.000 2.230 277 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 277 E C 1.290 177.879 176.600 -0.018 0.000 0.987 277 E CA 0.979 57.389 56.400 0.016 0.000 0.841 277 E CB 0.149 29.891 29.700 0.070 0.000 0.783 277 E HN 0.637 nan 8.360 nan 0.000 0.481 278 E N -0.282 119.880 120.200 -0.063 0.000 2.434 278 E HA 0.198 4.547 4.350 -0.002 0.000 0.207 278 E C 0.459 177.009 176.600 -0.083 0.000 0.929 278 E CA 0.563 56.917 56.400 -0.075 0.000 1.001 278 E CB 0.581 30.214 29.700 -0.112 0.000 1.016 278 E HN 0.142 nan 8.360 nan 0.000 0.502 279 G N 0.977 109.722 108.800 -0.091 0.000 2.795 279 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.664 279 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.664 279 G C -2.143 172.703 174.900 -0.091 0.000 1.381 279 G CA -0.353 44.707 45.100 -0.067 0.000 0.853 279 G HN 0.074 nan 8.290 nan 0.000 0.545 280 P HA -0.033 nan 4.420 nan 0.000 0.225 280 P C 2.045 179.376 177.300 0.051 0.000 1.148 280 P CA 1.951 65.106 63.100 0.090 0.000 0.779 280 P CB -0.085 31.711 31.700 0.161 0.000 0.780 281 S N -0.834 114.856 115.700 -0.017 0.000 2.469 281 S HA -0.166 4.303 4.470 -0.002 0.000 0.238 281 S C 1.878 176.413 174.600 -0.108 0.000 0.998 281 S CA 0.513 58.697 58.200 -0.028 0.000 0.957 281 S CB -1.608 61.574 63.200 -0.030 0.000 0.764 281 S HN 0.134 nan 8.310 nan 0.000 0.514 282 I N 0.150 120.571 120.570 -0.249 0.000 2.335 282 I HA -0.184 3.984 4.170 -0.002 0.000 0.251 282 I C 1.613 177.448 176.117 -0.469 0.000 1.129 282 I CA 1.473 62.531 61.300 -0.404 0.000 1.402 282 I CB -0.172 37.485 38.000 -0.571 0.000 1.069 282 I HN 0.227 nan 8.210 nan 0.000 0.424 283 F N 0.980 120.834 119.950 -0.160 0.000 2.234 283 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 283 F C 2.445 178.140 175.800 -0.175 0.000 1.087 283 F CA 1.377 59.249 58.000 -0.213 0.000 1.340 283 F CB -0.702 38.237 39.000 -0.102 0.000 1.031 283 F HN 0.118 nan 8.300 nan 0.000 0.500 284 E N 0.290 120.512 120.200 0.037 0.000 2.077 284 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 284 E C 2.462 179.039 176.600 -0.038 0.000 0.989 284 E CA 1.115 57.524 56.400 0.014 0.000 0.800 284 E CB -0.042 29.666 29.700 0.014 0.000 0.746 284 E HN 0.272 nan 8.360 nan 0.000 0.452 285 R N 0.235 120.679 120.500 -0.092 0.000 2.066 285 R HA -0.112 4.226 4.340 -0.002 0.000 0.232 285 R C 2.389 178.606 176.300 -0.139 0.000 1.131 285 R CA 1.115 57.154 56.100 -0.102 0.000 0.955 285 R CB -0.194 30.035 30.300 -0.119 0.000 0.851 285 R HN 0.192 nan 8.270 nan 0.000 0.432 286 L N 0.463 121.518 121.223 -0.281 0.000 2.046 286 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 286 L C 2.735 179.459 176.870 -0.243 0.000 1.077 286 L CA 1.929 56.501 54.840 -0.447 0.000 0.747 286 L CB -0.796 40.613 42.059 -1.084 0.000 0.896 286 L HN 0.473 nan 8.230 nan 0.000 0.432 287 T N -3.168 111.312 114.554 -0.123 0.000 2.746 287 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 287 T C 2.068 176.848 174.700 0.134 0.000 1.039 287 T CA 1.384 63.589 62.100 0.176 0.000 1.142 287 T CB -0.594 68.388 68.868 0.189 0.000 0.866 287 T HN 0.445 nan 8.240 nan 0.000 0.444 288 S N 1.578 117.313 115.700 0.058 0.000 2.387 288 S HA -0.070 4.399 4.470 -0.002 0.000 0.226 288 S C 2.030 176.659 174.600 0.049 0.000 1.026 288 S CA 0.937 59.167 58.200 0.050 0.000 0.972 288 S CB -0.553 62.661 63.200 0.025 0.000 0.814 288 S HN 0.673 nan 8.310 nan 0.000 0.477 289 E N 0.702 120.923 120.200 0.035 0.000 2.072 289 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 289 E C 2.024 178.673 176.600 0.082 0.000 0.985 289 E CA 1.112 57.534 56.400 0.038 0.000 0.801 289 E CB -0.282 29.428 29.700 0.016 0.000 0.750 289 E HN 0.412 nan 8.360 nan 0.000 0.452 290 L N 0.983 122.304 121.223 0.162 0.000 2.046 290 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 290 L C 2.010 178.980 176.870 0.167 0.000 1.077 290 L CA 1.469 56.445 54.840 0.226 0.000 0.747 290 L CB -0.354 41.937 42.059 0.387 0.000 0.896 290 L HN 0.113 nan 8.230 nan 0.000 0.432 291 L N -0.719 120.594 121.223 0.150 0.000 2.042 291 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 291 L C 2.499 179.408 176.870 0.065 0.000 1.076 291 L CA 1.370 56.278 54.840 0.114 0.000 0.749 291 L CB -1.319 40.802 42.059 0.102 0.000 0.893 291 L HN 0.458 nan 8.230 nan 0.000 0.432 292 G N -0.688 108.137 108.800 0.041 0.000 2.418 292 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 292 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 292 G C 1.599 176.478 174.900 -0.034 0.000 1.158 292 G CA 0.858 45.961 45.100 0.004 0.000 0.771 292 G HN 0.185 nan 8.290 nan 0.000 0.545 293 V N 0.973 120.856 119.914 -0.052 0.000 2.295 293 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 293 V C 2.909 178.888 176.094 -0.192 0.000 1.049 293 V CA 2.212 64.410 62.300 -0.170 0.000 1.024 293 V CB -0.399 31.290 31.823 -0.223 0.000 0.648 293 V HN 0.378 nan 8.190 nan 0.000 0.447 294 M N -0.388 119.181 119.600 -0.051 0.000 2.117 294 M HA -0.127 4.351 4.480 -0.002 0.000 0.262 294 M C 2.357 178.676 176.300 0.033 0.000 1.065 294 M CA 2.039 57.373 55.300 0.057 0.000 1.114 294 M CB -0.558 32.163 32.600 0.200 0.000 1.361 294 M HN 0.391 nan 8.290 nan 0.000 0.408 295 A N 0.501 123.329 122.820 0.013 0.000 1.902 295 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 295 A C 2.107 179.659 177.584 -0.053 0.000 1.181 295 A CA 1.730 53.763 52.037 -0.007 0.000 0.623 295 A CB -0.557 18.445 19.000 0.002 0.000 0.818 295 A HN 0.420 nan 8.150 nan 0.000 0.443 296 K N -0.445 119.907 120.400 -0.080 0.000 2.147 296 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 296 K C 1.463 177.978 176.600 -0.141 0.000 1.049 296 K CA 1.457 57.682 56.287 -0.103 0.000 0.936 296 K CB -0.097 32.335 32.500 -0.114 0.000 0.722 296 K HN 0.403 nan 8.250 nan 0.000 0.446 297 K N 0.280 120.570 120.400 -0.182 0.000 2.374 297 K HA 0.133 4.451 4.320 -0.002 0.000 0.196 297 K C -0.452 175.905 176.600 -0.406 0.000 1.023 297 K CA -0.060 56.068 56.287 -0.264 0.000 1.103 297 K CB 0.468 32.819 32.500 -0.248 0.000 0.848 297 K HN 0.062 nan 8.250 nan 0.000 0.528 298 R N 0.320 120.670 120.500 -0.249 0.000 3.267 298 R HA -0.192 4.147 4.340 -0.002 0.000 0.254 298 R C -1.279 174.847 176.300 -0.289 0.000 0.993 298 R CA 0.509 56.478 56.100 -0.219 0.000 0.670 298 R CB -2.291 27.890 30.300 -0.200 0.000 1.125 298 R HN 0.124 nan 8.270 nan 0.000 0.434 299 Y N -0.213 120.110 120.300 0.039 0.000 2.409 299 Y HA 0.250 4.798 4.550 -0.002 0.000 0.339 299 Y C 1.549 177.524 175.900 0.125 0.000 1.033 299 Y CA -0.918 57.255 58.100 0.120 0.000 1.094 299 Y CB 1.595 40.170 38.460 0.192 0.000 1.210 299 Y HN 0.030 nan 8.280 nan 0.000 0.456 300 Q N 0.571 120.559 119.800 0.314 0.000 2.423 300 Q HA 0.130 4.469 4.340 -0.002 0.000 0.231 300 Q C 0.060 176.177 176.000 0.195 0.000 0.894 300 Q CA 0.627 56.551 55.803 0.202 0.000 0.938 300 Q CB 0.960 29.781 28.738 0.138 0.000 1.079 300 Q HN 0.797 nan 8.270 nan 0.000 0.552 301 T N -3.570 111.113 114.554 0.214 0.000 2.901 301 T HA 0.446 4.795 4.350 -0.002 0.000 0.293 301 T C 0.769 175.510 174.700 0.069 0.000 1.084 301 T CA -0.736 61.438 62.100 0.123 0.000 1.008 301 T CB 1.196 70.101 68.868 0.063 0.000 1.170 301 T HN -0.018 nan 8.240 nan 0.000 0.509 302 L N 0.299 121.461 121.223 -0.101 0.000 2.109 302 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 302 L C 2.179 178.686 176.870 -0.605 0.000 1.086 302 L CA 1.024 55.578 54.840 -0.477 0.000 0.760 302 L CB -0.537 41.297 42.059 -0.376 0.000 0.910 302 L HN 0.677 nan 8.230 nan 0.000 0.437 303 D N 0.491 120.720 120.400 -0.284 0.000 2.228 303 D HA -0.210 4.428 4.640 -0.002 0.000 0.203 303 D C 2.009 178.205 176.300 -0.173 0.000 0.988 303 D CA 1.148 55.028 54.000 -0.200 0.000 0.864 303 D CB -0.033 40.720 40.800 -0.079 0.000 0.928 303 D HN 0.429 nan 8.370 nan 0.000 0.469 304 E N -0.971 119.163 120.200 -0.109 0.000 2.204 304 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 304 E C 1.253 177.865 176.600 0.021 0.000 0.989 304 E CA 0.699 57.134 56.400 0.059 0.000 0.824 304 E CB 0.007 29.884 29.700 0.295 0.000 0.756 304 E HN 0.516 nan 8.360 nan 0.000 0.477 305 F N -1.580 118.177 119.950 -0.322 0.000 2.856 305 F HA 0.341 4.867 4.527 -0.002 0.000 0.338 305 F C 0.479 176.079 175.800 -0.333 0.000 1.100 305 F CA -0.848 56.910 58.000 -0.403 0.000 1.150 305 F CB -0.074 38.432 39.000 -0.823 0.000 1.101 305 F HN -0.343 nan 8.300 nan 0.000 0.548 306 R N 2.006 122.096 120.500 -0.683 0.000 2.480 306 R HA 0.335 4.674 4.340 -0.002 0.000 0.303 306 R C 1.339 177.390 176.300 -0.415 0.000 0.985 306 R CA 1.451 57.213 56.100 -0.564 0.000 1.051 306 R CB -0.155 29.859 30.300 -0.478 0.000 0.935 306 R HN 0.772 nan 8.270 nan 0.000 0.410 307 G N 3.782 112.251 108.800 -0.552 0.000 2.184 307 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.264 307 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.264 307 G C 0.471 175.231 174.900 -0.233 0.000 0.975 307 G CA 0.548 45.213 45.100 -0.724 0.000 0.642 307 G HN 0.687 nan 8.290 nan 0.000 0.536 308 K N 0.123 120.438 120.400 -0.142 0.000 2.469 308 K HA 0.366 4.685 4.320 -0.002 0.000 0.201 308 K C 1.144 177.744 176.600 -0.000 0.000 1.028 308 K CA 0.079 56.354 56.287 -0.019 0.000 1.170 308 K CB 1.037 33.554 32.500 0.029 0.000 0.874 308 K HN 0.370 nan 8.250 nan 0.000 0.507 309 V N 2.365 122.253 119.914 -0.044 0.000 2.681 309 V HA -0.108 4.011 4.120 -0.002 0.000 0.306 309 V C 0.233 176.341 176.094 0.023 0.000 1.077 309 V CA 0.339 62.629 62.300 -0.016 0.000 1.224 309 V CB 0.110 31.909 31.823 -0.040 0.000 0.879 309 V HN 0.304 nan 8.190 nan 0.000 0.494 310 R N 4.722 125.248 120.500 0.043 0.000 2.265 310 R HA 0.415 4.754 4.340 -0.002 0.000 0.314 310 R C 0.211 176.539 176.300 0.047 0.000 1.053 310 R CA 0.082 56.212 56.100 0.050 0.000 0.931 310 R CB 0.810 31.145 30.300 0.059 0.000 1.024 310 R HN 0.978 nan 8.270 nan 0.000 0.457 311 T N 1.836 116.418 114.554 0.047 0.000 2.902 311 T HA 0.426 4.775 4.350 -0.002 0.000 0.280 311 T C 0.544 175.271 174.700 0.045 0.000 0.992 311 T CA -0.890 61.239 62.100 0.048 0.000 1.015 311 T CB 0.963 69.863 68.868 0.052 0.000 1.044 311 T HN 0.392 nan 8.240 nan 0.000 0.520 312 L N 0.000 121.249 121.223 0.044 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 312 L CA 0.000 54.863 54.840 0.038 0.000 0.813 312 L CB 0.000 42.081 42.059 0.037 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502