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 1sq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTFGTRLKFT SFGESHGVAV GCIIDGXPAG VKFDEEFLQN ELDKRKGXXX DATA SEQUENCE XXXXXXXXDK AQVLSGVFEG YTTGHPIAIV VFXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXSARESVAR VAGGAVAAXL LREFDICVQS DATA SEQUENCE GVFGVGTFVS NLKEEEFDFE FAKKSEIFCL DPKLESDFKN EILNARNSKD DATA SEQUENCE SVGAAVFTKV SGXLIGLGEV LYDKLDSKLA HALXGINAVK AVEIGEGINA DATA SEQUENCE SKXRGSCNND ALKDGKFLSN HSGGILGGIS NGENLILKTY FKPTPXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXGRHD PCVGVRGSVV ASAXVRLVLA DCLLLNASAN DATA SEQUENCE LNNLKNAYG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.020 0.000 1.280 2 N CA 0.000 53.070 53.050 0.033 0.000 0.885 2 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 T N 0.730 115.330 114.554 0.078 0.000 2.888 3 T HA 0.563 4.913 4.350 -0.000 0.000 0.284 3 T C -1.222 173.637 174.700 0.264 0.000 1.017 3 T CA -0.206 61.957 62.100 0.104 0.000 1.022 3 T CB 1.880 70.785 68.868 0.061 0.000 1.013 3 T HN 0.148 nan 8.240 nan 0.000 0.465 4 F N 0.902 120.925 119.950 0.122 0.000 2.591 4 F HA 0.633 5.160 4.527 -0.000 0.000 0.309 4 F C 0.036 175.899 175.800 0.106 0.000 1.098 4 F CA 0.275 58.359 58.000 0.141 0.000 0.937 4 F CB 1.548 40.696 39.000 0.247 0.000 1.250 4 F HN 0.992 nan 8.300 nan 0.000 0.447 5 G N 2.922 111.249 108.800 -0.787 0.000 2.617 5 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 5 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 5 G C -0.169 174.549 174.900 -0.304 0.000 1.214 5 G CA -0.363 44.337 45.100 -0.665 0.000 0.796 5 G HN 0.857 nan 8.290 nan 0.000 0.654 6 T N 0.556 114.959 114.554 -0.252 0.000 2.684 6 T HA -0.007 4.343 4.350 -0.000 0.000 0.253 6 T C 2.386 177.031 174.700 -0.093 0.000 1.057 6 T CA 1.879 63.895 62.100 -0.140 0.000 1.162 6 T CB -0.045 68.752 68.868 -0.117 0.000 0.868 6 T HN 0.602 nan 8.240 nan 0.000 0.409 7 R N 0.199 120.647 120.500 -0.087 0.000 2.146 7 R HA 0.303 4.643 4.340 -0.000 0.000 0.206 7 R C 0.636 176.913 176.300 -0.038 0.000 1.049 7 R CA 0.360 56.429 56.100 -0.052 0.000 1.029 7 R CB -0.118 30.155 30.300 -0.045 0.000 0.949 7 R HN 0.241 nan 8.270 nan 0.000 0.471 8 L N 2.937 124.129 121.223 -0.052 0.000 2.475 8 L HA 0.334 4.674 4.340 -0.000 0.000 0.253 8 L C -0.971 175.905 176.870 0.010 0.000 1.137 8 L CA -0.239 54.595 54.840 -0.009 0.000 1.058 8 L CB 0.368 42.421 42.059 -0.011 0.000 1.382 8 L HN 0.157 nan 8.230 nan 0.000 0.416 9 K N 3.664 124.082 120.400 0.030 0.000 2.378 9 K HA 0.087 4.407 4.320 -0.000 0.000 0.288 9 K C -0.546 176.164 176.600 0.183 0.000 1.057 9 K CA -0.003 56.325 56.287 0.068 0.000 0.971 9 K CB 0.726 33.247 32.500 0.034 0.000 0.975 9 K HN 0.280 nan 8.250 nan 0.000 0.475 10 F N 2.370 122.389 119.950 0.116 0.000 2.420 10 F HA 0.252 4.779 4.527 -0.000 0.000 0.342 10 F C -0.527 175.371 175.800 0.164 0.000 1.113 10 F CA -0.218 57.878 58.000 0.161 0.000 1.059 10 F CB 1.358 40.498 39.000 0.233 0.000 1.128 10 F HN 0.277 nan 8.300 nan 0.000 0.475 11 T N 4.102 118.266 114.554 -0.651 0.000 2.879 11 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 11 T C -1.057 173.258 174.700 -0.641 0.000 0.993 11 T CA -0.852 60.937 62.100 -0.519 0.000 0.975 11 T CB 1.302 70.084 68.868 -0.145 0.000 0.981 11 T HN 0.620 nan 8.240 nan 0.000 0.439 12 S N 2.677 118.068 115.700 -0.516 0.000 2.473 12 S HA 0.848 5.318 4.470 -0.000 0.000 0.307 12 S C -0.565 173.988 174.600 -0.077 0.000 1.094 12 S CA -1.008 56.994 58.200 -0.329 0.000 1.070 12 S CB 0.489 63.531 63.200 -0.264 0.000 1.019 12 S HN 0.645 nan 8.310 nan 0.000 0.480 13 F N 0.226 120.103 119.950 -0.121 0.000 2.508 13 F HA 0.946 5.473 4.527 -0.000 0.000 0.325 13 F C 0.432 176.197 175.800 -0.058 0.000 1.090 13 F CA -1.029 56.924 58.000 -0.078 0.000 0.945 13 F CB 0.794 39.750 39.000 -0.073 0.000 1.156 13 F HN 0.804 nan 8.300 nan 0.000 0.463 14 G N 0.470 109.297 108.800 0.045 0.000 2.537 14 G HA2 0.524 4.484 3.960 -0.000 0.000 0.297 14 G HA3 0.524 4.484 3.960 -0.000 0.000 0.297 14 G C -1.456 173.473 174.900 0.048 0.000 1.310 14 G CA -0.512 44.575 45.100 -0.022 0.000 1.027 14 G HN 0.725 nan 8.290 nan 0.000 0.505 15 E N -0.116 120.094 120.200 0.017 0.000 2.334 15 E HA 0.271 4.621 4.350 -0.000 0.000 0.280 15 E C -0.228 176.410 176.600 0.064 0.000 0.899 15 E CA -0.401 56.023 56.400 0.040 0.000 0.813 15 E CB 1.328 31.031 29.700 0.005 0.000 1.318 15 E HN 0.339 nan 8.360 nan 0.000 0.399 16 S N 2.076 117.840 115.700 0.106 0.000 2.553 16 S HA -0.018 4.452 4.470 -0.000 0.000 0.271 16 S C 0.265 175.087 174.600 0.370 0.000 1.362 16 S CA 0.733 59.072 58.200 0.233 0.000 1.010 16 S CB 0.040 63.438 63.200 0.330 0.000 0.865 16 S HN 0.746 nan 8.310 nan 0.000 0.543 17 H N -0.662 118.421 119.070 0.021 0.000 3.898 17 H HA -0.175 4.381 4.556 -0.000 0.000 0.171 17 H C 1.138 176.481 175.328 0.025 0.000 0.920 17 H CA 1.496 57.560 56.048 0.025 0.000 1.238 17 H CB -1.828 27.954 29.762 0.033 0.000 0.997 17 H HN 1.231 nan 8.280 nan 0.000 0.380 18 G N -0.213 108.666 108.800 0.133 0.000 2.258 18 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.274 18 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.274 18 G C 1.302 176.244 174.900 0.070 0.000 1.021 18 G CA 0.881 46.021 45.100 0.068 0.000 0.798 18 G HN 0.592 nan 8.290 nan 0.000 0.507 19 V N -0.799 119.174 119.914 0.098 0.000 2.332 19 V HA 0.254 4.374 4.120 -0.000 0.000 0.248 19 V C 1.671 177.812 176.094 0.077 0.000 1.055 19 V CA 2.778 65.154 62.300 0.127 0.000 1.038 19 V CB -0.657 31.254 31.823 0.147 0.000 0.651 19 V HN 1.933 nan 8.190 nan 0.000 0.450 20 A N -1.392 121.385 122.820 -0.072 0.000 2.583 20 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 20 A C -0.930 176.492 177.584 -0.271 0.000 1.045 20 A CA 0.090 51.965 52.037 -0.271 0.000 0.672 20 A CB 1.187 19.700 19.000 -0.813 0.000 1.283 20 A HN 0.664 nan 8.150 nan 0.000 0.419 21 V N -1.361 118.368 119.914 -0.308 0.000 3.234 21 V HA 1.067 5.187 4.120 -0.000 0.000 0.317 21 V C 0.313 176.093 176.094 -0.524 0.000 1.147 21 V CA -0.177 61.910 62.300 -0.354 0.000 1.037 21 V CB 1.488 33.166 31.823 -0.242 0.000 1.148 21 V HN 2.329 nan 8.190 nan 0.000 0.455 22 G N -1.111 107.192 108.800 -0.829 0.000 2.703 22 G HA2 0.659 4.619 3.960 -0.000 0.000 0.294 22 G HA3 0.659 4.619 3.960 -0.000 0.000 0.294 22 G C -0.982 173.389 174.900 -0.882 0.000 1.451 22 G CA -0.009 44.499 45.100 -0.987 0.000 0.869 22 G HN 1.896 nan 8.290 nan 0.000 0.516 23 C N 0.439 119.588 119.300 -0.252 0.000 3.080 23 C HA 0.912 5.372 4.460 -0.000 0.000 0.307 23 C C -0.973 174.102 174.990 0.140 0.000 1.311 23 C CA -1.097 57.878 59.018 -0.073 0.000 1.533 23 C CB 1.215 29.009 27.740 0.090 0.000 1.970 23 C HN 0.685 nan 8.230 nan 0.000 0.467 24 I N 2.229 122.831 120.570 0.054 0.000 2.499 24 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 24 I C -0.901 175.284 176.117 0.114 0.000 1.048 24 I CA -0.674 60.690 61.300 0.105 0.000 1.062 24 I CB 1.484 39.527 38.000 0.072 0.000 1.238 24 I HN 0.636 nan 8.210 nan 0.000 0.426 25 I N 5.138 125.813 120.570 0.176 0.000 2.354 25 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 25 I C -0.227 175.974 176.117 0.142 0.000 1.007 25 I CA -0.075 61.352 61.300 0.211 0.000 1.167 25 I CB 1.333 39.483 38.000 0.252 0.000 1.320 25 I HN 0.428 nan 8.210 nan 0.000 0.458 26 D N 4.411 124.878 120.400 0.112 0.000 2.248 26 D HA 0.810 5.450 4.640 -0.000 0.000 0.246 26 D C 0.093 176.431 176.300 0.064 0.000 1.027 26 D CA 0.282 54.326 54.000 0.073 0.000 0.853 26 D CB 1.578 42.404 40.800 0.043 0.000 1.243 26 D HN 0.827 nan 8.370 nan 0.000 0.462 30 A N 0.114 122.998 122.820 0.107 0.000 2.313 30 A HA 0.621 4.941 4.320 -0.000 0.000 0.261 30 A C 1.028 178.692 177.584 0.133 0.000 1.090 30 A CA 0.522 52.633 52.037 0.124 0.000 0.807 30 A CB -0.651 18.418 19.000 0.115 0.000 1.055 30 A HN 1.852 nan 8.150 nan 0.000 0.492 31 G N -0.890 108.017 108.800 0.178 0.000 2.417 31 G HA2 0.099 4.059 3.960 -0.000 0.000 0.291 31 G HA3 0.099 4.059 3.960 -0.000 0.000 0.291 31 G C -0.421 174.639 174.900 0.267 0.000 1.094 31 G CA 0.088 45.342 45.100 0.256 0.000 1.146 31 G HN 1.515 nan 8.290 nan 0.000 0.519 32 V N 1.965 122.007 119.914 0.214 0.000 2.577 32 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 32 V C 0.583 176.558 176.094 -0.198 0.000 1.042 32 V CA -1.557 60.773 62.300 0.049 0.000 0.872 32 V CB 1.979 33.850 31.823 0.080 0.000 0.998 32 V HN 0.464 nan 8.190 nan 0.000 0.423 33 K N 4.289 124.428 120.400 -0.435 0.000 2.366 33 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 33 K C -0.798 175.637 176.600 -0.276 0.000 1.098 33 K CA 0.150 56.033 56.287 -0.675 0.000 1.087 33 K CB -0.119 32.106 32.500 -0.459 0.000 0.901 33 K HN 0.561 nan 8.250 nan 0.000 0.463 34 F N 4.814 124.570 119.950 -0.323 0.000 2.405 34 F HA 0.055 4.582 4.527 -0.000 0.000 0.358 34 F C 0.411 176.161 175.800 -0.085 0.000 1.151 34 F CA -0.727 57.193 58.000 -0.133 0.000 1.161 34 F CB 0.395 39.359 39.000 -0.059 0.000 1.245 34 F HN 0.446 nan 8.300 nan 0.000 0.545 35 D N 5.056 125.237 120.400 -0.364 0.000 2.517 35 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 35 D C 1.134 177.289 176.300 -0.241 0.000 1.158 35 D CA 0.220 54.095 54.000 -0.208 0.000 0.992 35 D CB 0.204 40.907 40.800 -0.161 0.000 1.058 35 D HN 0.744 nan 8.370 nan 0.000 0.516 36 E N 1.870 122.019 120.200 -0.084 0.000 2.463 36 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 36 E C 1.235 177.860 176.600 0.041 0.000 1.045 36 E CA 0.558 56.985 56.400 0.045 0.000 0.872 36 E CB 0.377 30.263 29.700 0.311 0.000 0.797 36 E HN 0.620 nan 8.360 nan 0.000 0.538 37 E N -0.472 119.748 120.200 0.032 0.000 2.042 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 37 E C 1.669 178.289 176.600 0.033 0.000 0.974 37 E CA 0.468 56.891 56.400 0.039 0.000 0.806 37 E CB -0.208 29.519 29.700 0.045 0.000 0.769 37 E HN 0.327 nan 8.360 nan 0.000 0.451 38 F N 1.474 121.365 119.950 -0.097 0.000 2.236 38 F HA -0.227 4.300 4.527 -0.000 0.000 0.302 38 F C 1.864 177.602 175.800 -0.104 0.000 1.073 38 F CA 1.253 59.193 58.000 -0.101 0.000 1.336 38 F CB -0.054 38.867 39.000 -0.133 0.000 1.040 38 F HN 0.174 nan 8.300 nan 0.000 0.507 39 L N 0.615 121.806 121.223 -0.054 0.000 2.007 39 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 39 L C 2.446 179.242 176.870 -0.125 0.000 1.073 39 L CA 2.118 56.892 54.840 -0.110 0.000 0.744 39 L CB -1.394 40.641 42.059 -0.040 0.000 0.898 39 L HN 0.208 nan 8.230 nan 0.000 0.435 40 Q N 0.026 119.794 119.800 -0.053 0.000 2.181 40 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 40 Q C 2.003 177.956 176.000 -0.077 0.000 0.980 40 Q CA 2.000 57.783 55.803 -0.033 0.000 0.862 40 Q CB -0.372 28.371 28.738 0.009 0.000 0.905 40 Q HN 0.613 nan 8.270 nan 0.000 0.429 41 N N -0.099 118.525 118.700 -0.127 0.000 2.142 41 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 41 N C 1.535 176.927 175.510 -0.197 0.000 1.023 41 N CA 1.254 54.219 53.050 -0.142 0.000 0.852 41 N CB -0.253 38.146 38.487 -0.146 0.000 0.998 41 N HN 0.271 nan 8.380 nan 0.000 0.424 42 E N 1.223 121.219 120.200 -0.340 0.000 2.085 42 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 42 E C 2.036 178.526 176.600 -0.184 0.000 0.994 42 E CA 0.626 56.823 56.400 -0.338 0.000 0.801 42 E CB -0.299 29.104 29.700 -0.495 0.000 0.743 42 E HN 0.276 nan 8.360 nan 0.000 0.453 43 L N 0.637 121.777 121.223 -0.139 0.000 2.191 43 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 43 L C 1.406 178.247 176.870 -0.050 0.000 1.103 43 L CA 1.109 55.904 54.840 -0.076 0.000 0.769 43 L CB -0.277 41.756 42.059 -0.043 0.000 0.908 43 L HN 0.149 nan 8.230 nan 0.000 0.438 44 D N -0.403 119.966 120.400 -0.051 0.000 2.347 44 D HA -0.100 4.540 4.640 -0.000 0.000 0.215 44 D C 2.035 178.335 176.300 0.001 0.000 0.976 44 D CA 0.658 54.645 54.000 -0.023 0.000 0.884 44 D CB 0.173 40.960 40.800 -0.023 0.000 0.915 44 D HN 0.293 nan 8.370 nan 0.000 0.526 45 K N 0.749 121.147 120.400 -0.003 0.000 2.031 45 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 45 K C 0.973 177.647 176.600 0.124 0.000 1.049 45 K CA 0.268 56.607 56.287 0.086 0.000 0.939 45 K CB 0.154 32.660 32.500 0.011 0.000 0.717 45 K HN 0.192 nan 8.250 nan 0.000 0.438 46 R N 1.744 122.259 120.500 0.025 0.000 2.537 46 R HA 0.045 4.385 4.340 -0.000 0.000 0.280 46 R C -0.546 175.768 176.300 0.023 0.000 1.058 46 R CA 0.010 56.122 56.100 0.021 0.000 1.057 46 R CB 0.148 30.432 30.300 -0.027 0.000 0.973 46 R HN -0.059 nan 8.270 nan 0.000 0.438 47 K N 0.629 121.041 120.400 0.020 0.000 3.177 47 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 47 K C -0.196 176.401 176.600 -0.005 0.000 0.937 47 K CA 0.965 57.249 56.287 -0.005 0.000 0.702 47 K CB -1.294 31.195 32.500 -0.017 0.000 1.365 47 K HN 0.957 nan 8.250 nan 0.000 0.466 61 K N 0.901 121.379 120.400 0.129 0.000 2.172 61 K HA 0.673 4.993 4.320 -0.000 0.000 0.276 61 K C -0.242 176.448 176.600 0.150 0.000 1.013 61 K CA -0.341 56.014 56.287 0.114 0.000 0.913 61 K CB 1.343 33.902 32.500 0.098 0.000 1.055 61 K HN 0.024 nan 8.250 nan 0.000 0.461 62 A N 3.881 126.768 122.820 0.112 0.000 2.366 62 A HA 0.139 4.459 4.320 -0.000 0.000 0.272 62 A C -0.611 177.062 177.584 0.147 0.000 1.135 62 A CA -0.281 51.827 52.037 0.118 0.000 0.804 62 A CB 0.480 19.541 19.000 0.101 0.000 1.064 62 A HN 0.814 nan 8.150 nan 0.000 0.499 63 Q N 3.107 123.002 119.800 0.158 0.000 2.456 63 Q HA 0.430 4.770 4.340 -0.000 0.000 0.252 63 Q C -1.274 174.806 176.000 0.133 0.000 1.042 63 Q CA -0.512 55.387 55.803 0.159 0.000 0.766 63 Q CB 1.056 29.918 28.738 0.206 0.000 1.196 63 Q HN 0.576 nan 8.270 nan 0.000 0.504 64 V N 6.186 126.176 119.914 0.126 0.000 2.458 64 V HA -0.102 4.018 4.120 -0.000 0.000 0.287 64 V C 1.350 177.469 176.094 0.043 0.000 1.009 64 V CA 0.782 63.128 62.300 0.076 0.000 1.091 64 V CB 0.218 32.039 31.823 -0.003 0.000 0.960 64 V HN 0.882 nan 8.190 nan 0.000 0.476 65 L N 3.848 125.101 121.223 0.050 0.000 2.307 65 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 65 L C 1.057 177.933 176.870 0.010 0.000 1.099 65 L CA 0.870 55.736 54.840 0.043 0.000 0.816 65 L CB 0.056 42.154 42.059 0.066 0.000 0.952 65 L HN 0.918 nan 8.230 nan 0.000 0.455 66 S N -3.042 112.651 115.700 -0.013 0.000 2.671 66 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 66 S C 0.508 175.077 174.600 -0.052 0.000 1.166 66 S CA -0.056 58.127 58.200 -0.027 0.000 0.868 66 S CB 1.199 64.400 63.200 0.001 0.000 1.190 66 S HN 0.184 nan 8.310 nan 0.000 0.494 67 G N -0.541 108.243 108.800 -0.027 0.000 2.212 67 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.266 67 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.266 67 G C 0.294 175.159 174.900 -0.059 0.000 0.978 67 G CA 0.780 45.875 45.100 -0.007 0.000 0.632 67 G HN 2.115 nan 8.290 nan 0.000 0.537 68 V N -3.087 116.760 119.914 -0.112 0.000 2.925 68 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 68 V C -0.671 175.465 176.094 0.069 0.000 1.104 68 V CA -1.184 61.050 62.300 -0.110 0.000 0.954 68 V CB 2.271 33.831 31.823 -0.438 0.000 1.022 68 V HN 1.139 nan 8.190 nan 0.000 0.427 69 F N 1.929 121.845 119.950 -0.057 0.000 2.651 69 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 69 F C 0.228 176.053 175.800 0.040 0.000 1.186 69 F CA -0.243 57.743 58.000 -0.024 0.000 1.046 69 F CB 1.493 40.467 39.000 -0.044 0.000 1.296 69 F HN 0.909 nan 8.300 nan 0.000 0.497 70 E N 4.074 124.019 120.200 -0.425 0.000 2.553 70 E HA -0.211 4.138 4.350 -0.000 0.000 0.264 70 E C 0.896 177.475 176.600 -0.034 0.000 1.068 70 E CA 0.935 57.087 56.400 -0.414 0.000 0.774 70 E CB -1.371 27.852 29.700 -0.795 0.000 1.349 70 E HN 1.420 nan 8.360 nan 0.000 0.404 71 G N -1.364 107.471 108.800 0.058 0.000 2.205 71 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 71 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 71 G C -0.201 174.765 174.900 0.110 0.000 0.980 71 G CA 0.802 45.983 45.100 0.136 0.000 0.632 71 G HN 0.293 nan 8.290 nan 0.000 0.533 72 Y N 0.992 121.293 120.300 0.002 0.000 2.524 72 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 72 Y C 1.030 176.957 175.900 0.045 0.000 1.012 72 Y CA -0.430 57.695 58.100 0.042 0.000 1.068 72 Y CB 1.600 40.060 38.460 -0.001 0.000 1.249 72 Y HN 0.289 nan 8.280 nan 0.000 0.468 73 T N -2.605 112.065 114.554 0.194 0.000 2.901 73 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 73 T C 1.069 175.853 174.700 0.140 0.000 1.012 73 T CA 0.053 62.235 62.100 0.137 0.000 1.135 73 T CB 1.004 69.968 68.868 0.160 0.000 0.936 73 T HN 0.837 nan 8.240 nan 0.000 0.539 74 T N -0.823 113.785 114.554 0.091 0.000 3.043 74 T HA 0.336 4.686 4.350 -0.000 0.000 0.263 74 T C 1.815 176.592 174.700 0.128 0.000 1.094 74 T CA 0.562 62.695 62.100 0.056 0.000 1.127 74 T CB -0.545 68.261 68.868 -0.103 0.000 0.905 74 T HN 1.710 nan 8.240 nan 0.000 0.490 75 G N 0.514 109.419 108.800 0.175 0.000 2.179 75 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 75 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 75 G C 0.001 175.073 174.900 0.287 0.000 0.990 75 G CA -0.006 45.223 45.100 0.215 0.000 0.646 75 G HN 0.747 nan 8.290 nan 0.000 0.517 76 H N 1.200 120.294 119.070 0.039 0.000 2.559 76 H HA 0.401 4.957 4.556 -0.000 0.000 0.343 76 H C -2.129 173.218 175.328 0.031 0.000 1.209 76 H CA -1.780 54.285 56.048 0.027 0.000 1.287 76 H CB 1.570 31.341 29.762 0.015 0.000 1.650 76 H HN 0.083 nan 8.280 nan 0.000 0.567 77 P HA -0.023 nan 4.420 nan 0.000 0.261 77 P C -0.284 177.073 177.300 0.096 0.000 1.183 77 P CA 0.767 63.924 63.100 0.096 0.000 0.761 77 P CB 0.415 32.150 31.700 0.058 0.000 0.785 78 I N 2.813 123.443 120.570 0.100 0.000 2.276 78 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 78 I C 1.034 177.212 176.117 0.102 0.000 1.109 78 I CA -0.592 60.757 61.300 0.082 0.000 1.229 78 I CB 0.535 38.601 38.000 0.111 0.000 1.452 78 I HN 0.316 nan 8.210 nan 0.000 0.497 79 A N 8.058 130.927 122.820 0.082 0.000 2.388 79 A HA 0.778 5.097 4.320 -0.000 0.000 0.257 79 A C -0.232 177.426 177.584 0.124 0.000 1.095 79 A CA -0.017 52.090 52.037 0.116 0.000 0.791 79 A CB 0.455 19.510 19.000 0.091 0.000 1.029 79 A HN 0.689 nan 8.150 nan 0.000 0.489 80 I N 1.504 122.168 120.570 0.157 0.000 2.752 80 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 80 I C -1.213 174.952 176.117 0.079 0.000 1.219 80 I CA -0.768 60.608 61.300 0.127 0.000 1.030 80 I CB 2.486 40.573 38.000 0.145 0.000 1.259 80 I HN 0.340 nan 8.210 nan 0.000 0.423 81 V N 5.681 125.620 119.914 0.043 0.000 2.638 81 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 81 V C -0.516 175.501 176.094 -0.129 0.000 1.052 81 V CA -0.706 61.539 62.300 -0.093 0.000 0.885 81 V CB 2.327 34.102 31.823 -0.079 0.000 0.999 81 V HN 0.412 nan 8.190 nan 0.000 0.424 82 V N 4.567 124.327 119.914 -0.257 0.000 2.540 82 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 82 V C -0.672 175.240 176.094 -0.303 0.000 1.035 82 V CA -0.450 61.762 62.300 -0.147 0.000 0.873 82 V CB 1.741 33.526 31.823 -0.063 0.000 0.992 82 V HN 0.678 nan 8.190 nan 0.000 0.428 125 A N 2.309 125.133 122.820 0.005 0.000 6.861 125 A HA -0.169 4.151 4.320 -0.000 0.000 0.278 125 A C 0.073 177.649 177.584 -0.014 0.000 2.084 125 A CA 0.900 52.930 52.037 -0.013 0.000 0.701 125 A CB -0.678 18.297 19.000 -0.041 0.000 1.283 125 A HN 0.819 nan 8.150 nan 0.000 0.398 126 R N 0.109 120.594 120.500 -0.024 0.000 3.256 126 R HA 0.409 4.749 4.340 -0.000 0.000 0.263 126 R C 0.687 176.974 176.300 -0.022 0.000 1.388 126 R CA 0.491 56.580 56.100 -0.018 0.000 1.580 126 R CB -0.109 30.181 30.300 -0.017 0.000 1.255 126 R HN 0.862 nan 8.270 nan 0.000 0.640 127 E N 0.317 120.509 120.200 -0.012 0.000 2.233 127 E HA -0.375 3.975 4.350 -0.000 0.000 0.210 127 E C 1.520 178.133 176.600 0.021 0.000 1.046 127 E CA 2.028 58.433 56.400 0.008 0.000 0.844 127 E CB -0.304 29.413 29.700 0.028 0.000 0.741 127 E HN 0.512 nan 8.360 nan 0.000 0.465 128 S N 0.142 115.845 115.700 0.004 0.000 2.393 128 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 128 S C 2.000 176.593 174.600 -0.012 0.000 1.064 128 S CA 1.849 60.046 58.200 -0.006 0.000 1.088 128 S CB -0.523 62.670 63.200 -0.011 0.000 0.939 128 S HN 0.295 nan 8.310 nan 0.000 0.448 129 V N 1.969 121.874 119.914 -0.016 0.000 2.343 129 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 129 V C 2.833 178.926 176.094 -0.001 0.000 1.051 129 V CA 1.905 64.192 62.300 -0.022 0.000 1.036 129 V CB -1.492 30.308 31.823 -0.038 0.000 0.654 129 V HN 0.656 nan 8.190 nan 0.000 0.451 130 A N 0.497 123.332 122.820 0.025 0.000 1.858 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 130 A C 2.342 180.064 177.584 0.230 0.000 1.190 130 A CA 1.888 54.000 52.037 0.124 0.000 0.617 130 A CB -0.548 18.516 19.000 0.106 0.000 0.827 130 A HN 0.540 nan 8.150 nan 0.000 0.443 131 R N -0.455 120.138 120.500 0.155 0.000 2.133 131 R HA -0.147 4.193 4.340 -0.000 0.000 0.247 131 R C 1.942 178.119 176.300 -0.204 0.000 1.151 131 R CA 1.615 57.627 56.100 -0.145 0.000 0.971 131 R CB -0.892 29.338 30.300 -0.117 0.000 0.866 131 R HN 0.406 nan 8.270 nan 0.000 0.447 132 V N 1.233 121.093 119.914 -0.090 0.000 2.270 132 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 132 V C 2.594 178.649 176.094 -0.064 0.000 1.043 132 V CA 1.896 64.140 62.300 -0.094 0.000 1.014 132 V CB -0.928 30.848 31.823 -0.079 0.000 0.645 132 V HN 0.436 nan 8.190 nan 0.000 0.447 133 A N 0.847 123.664 122.820 -0.005 0.000 1.869 133 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 133 A C 2.462 180.092 177.584 0.077 0.000 1.203 133 A CA 2.495 54.560 52.037 0.048 0.000 0.638 133 A CB -1.574 17.481 19.000 0.093 0.000 0.831 133 A HN 0.550 nan 8.150 nan 0.000 0.450 134 G N -0.952 107.916 108.800 0.113 0.000 2.476 134 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 134 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 134 G C 1.584 176.457 174.900 -0.045 0.000 1.164 134 G CA 1.473 46.631 45.100 0.097 0.000 0.768 134 G HN 0.867 nan 8.290 nan 0.000 0.560 135 G N 1.075 109.779 108.800 -0.159 0.000 2.442 135 G HA2 0.027 3.987 3.960 -0.000 0.000 0.219 135 G HA3 0.027 3.987 3.960 -0.000 0.000 0.219 135 G C 2.060 176.968 174.900 0.013 0.000 1.141 135 G CA 1.590 46.631 45.100 -0.098 0.000 0.763 135 G HN 0.700 nan 8.290 nan 0.000 0.554 136 A N 0.359 123.200 122.820 0.035 0.000 1.859 136 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 136 A C 2.626 180.309 177.584 0.166 0.000 1.198 136 A CA 2.207 54.336 52.037 0.153 0.000 0.629 136 A CB -0.977 18.042 19.000 0.032 0.000 0.830 136 A HN 0.320 nan 8.150 nan 0.000 0.446 137 V N -0.160 119.814 119.914 0.099 0.000 2.324 137 V HA -0.311 3.808 4.120 -0.000 0.000 0.250 137 V C 3.023 179.159 176.094 0.071 0.000 1.060 137 V CA 2.220 64.578 62.300 0.097 0.000 1.042 137 V CB -1.274 30.680 31.823 0.218 0.000 0.650 137 V HN 0.661 nan 8.190 nan 0.000 0.450 138 A N -0.397 122.461 122.820 0.064 0.000 2.015 138 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 138 A C 1.648 179.231 177.584 -0.002 0.000 1.163 138 A CA 1.119 53.176 52.037 0.033 0.000 0.646 138 A CB -0.510 18.501 19.000 0.019 0.000 0.806 138 A HN 0.613 nan 8.150 nan 0.000 0.448 142 L N 0.837 122.060 121.223 -0.000 0.000 2.156 142 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 142 L C 2.509 179.404 176.870 0.042 0.000 1.095 142 L CA 1.417 56.261 54.840 0.005 0.000 0.770 142 L CB -0.403 41.628 42.059 -0.046 0.000 0.914 142 L HN 0.312 nan 8.230 nan 0.000 0.439 143 R N 0.342 120.818 120.500 -0.041 0.000 2.096 143 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 143 R C 1.953 178.246 176.300 -0.012 0.000 1.127 143 R CA 1.153 57.209 56.100 -0.074 0.000 0.968 143 R CB 0.026 30.215 30.300 -0.185 0.000 0.861 143 R HN 0.284 nan 8.270 nan 0.000 0.440 144 E N -0.398 119.827 120.200 0.041 0.000 2.331 144 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 144 E C 0.784 177.314 176.600 -0.116 0.000 1.008 144 E CA 1.066 57.460 56.400 -0.010 0.000 0.843 144 E CB 0.000 29.727 29.700 0.045 0.000 0.761 144 E HN 0.450 nan 8.360 nan 0.000 0.507 145 F N 0.113 120.032 119.950 -0.052 0.000 2.683 145 F HA 0.146 4.673 4.527 -0.000 0.000 0.306 145 F C 0.109 175.882 175.800 -0.044 0.000 1.102 145 F CA -0.529 57.447 58.000 -0.040 0.000 1.244 145 F CB 0.647 39.627 39.000 -0.034 0.000 1.029 145 F HN -0.253 nan 8.300 nan 0.000 0.545 146 D N 2.099 122.545 120.400 0.076 0.000 2.689 146 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 146 D C -0.221 176.093 176.300 0.024 0.000 1.148 146 D CA 0.784 54.795 54.000 0.019 0.000 0.656 146 D CB -0.898 39.900 40.800 -0.004 0.000 1.050 146 D HN 0.269 nan 8.370 nan 0.000 0.426 147 I N 0.636 121.223 120.570 0.028 0.000 2.339 147 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 147 I C 0.569 176.663 176.117 -0.039 0.000 0.994 147 I CA -0.546 60.752 61.300 -0.003 0.000 1.191 147 I CB 1.901 39.899 38.000 -0.004 0.000 1.343 147 I HN 0.132 nan 8.210 nan 0.000 0.458 148 C N 7.411 126.676 119.300 -0.057 0.000 2.379 148 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 148 C C -0.210 174.717 174.990 -0.104 0.000 1.262 148 C CA -0.235 58.736 59.018 -0.079 0.000 1.581 148 C CB 0.897 28.585 27.740 -0.088 0.000 2.221 148 C HN 0.555 nan 8.230 nan 0.000 0.497 149 V N 7.291 127.149 119.914 -0.094 0.000 2.444 149 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 149 V C -0.521 175.499 176.094 -0.123 0.000 1.022 149 V CA -0.227 62.004 62.300 -0.115 0.000 0.850 149 V CB 1.520 33.295 31.823 -0.079 0.000 0.992 149 V HN 0.937 nan 8.190 nan 0.000 0.426 150 Q N 3.198 122.881 119.800 -0.194 0.000 2.379 150 Q HA 0.863 5.203 4.340 -0.000 0.000 0.278 150 Q C -1.315 174.700 176.000 0.026 0.000 1.068 150 Q CA -0.856 54.862 55.803 -0.141 0.000 0.816 150 Q CB 2.733 31.265 28.738 -0.344 0.000 1.387 150 Q HN 0.524 nan 8.270 nan 0.000 0.413 151 S N -0.465 115.342 115.700 0.179 0.000 2.618 151 S HA 0.992 5.462 4.470 -0.000 0.000 0.277 151 S C -0.862 173.822 174.600 0.140 0.000 1.138 151 S CA -0.440 57.866 58.200 0.175 0.000 0.844 151 S CB 2.079 65.262 63.200 -0.030 0.000 1.127 151 S HN 0.923 nan 8.310 nan 0.000 0.474 152 G N -0.103 108.742 108.800 0.075 0.000 2.601 152 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 152 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 152 G C -1.715 173.228 174.900 0.072 0.000 1.456 152 G CA -0.562 44.571 45.100 0.054 0.000 0.804 152 G HN 0.652 nan 8.290 nan 0.000 0.499 153 V N 1.305 121.273 119.914 0.089 0.000 2.488 153 V HA 0.351 4.471 4.120 -0.000 0.000 0.277 153 V C 0.730 176.843 176.094 0.031 0.000 1.046 153 V CA 0.159 62.445 62.300 -0.023 0.000 0.986 153 V CB 0.346 32.089 31.823 -0.134 0.000 0.989 153 V HN 0.774 nan 8.190 nan 0.000 0.475 154 F N 1.725 121.550 119.950 -0.208 0.000 2.706 154 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 154 F C 0.708 176.517 175.800 0.014 0.000 1.096 154 F CA -0.139 57.801 58.000 -0.100 0.000 1.219 154 F CB 0.438 39.175 39.000 -0.438 0.000 1.051 154 F HN 0.487 nan 8.300 nan 0.000 0.568 155 G N 0.815 109.218 108.800 -0.662 0.000 2.731 155 G HA2 0.583 4.543 3.960 -0.000 0.000 0.298 155 G HA3 0.583 4.543 3.960 -0.000 0.000 0.298 155 G C -2.174 172.329 174.900 -0.661 0.000 1.424 155 G CA -0.798 43.973 45.100 -0.549 0.000 1.029 155 G HN 0.028 nan 8.290 nan 0.000 0.518 156 V N 2.110 121.743 119.914 -0.468 0.000 2.567 156 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 156 V C 0.950 177.105 176.094 0.102 0.000 1.047 156 V CA 0.663 62.814 62.300 -0.249 0.000 0.880 156 V CB 0.709 32.330 31.823 -0.337 0.000 1.009 156 V HN 2.126 nan 8.190 nan 0.000 0.429 157 G N 4.922 113.740 108.800 0.030 0.000 2.550 157 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.277 157 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.277 157 G C 0.996 175.867 174.900 -0.047 0.000 1.190 157 G CA 0.896 46.012 45.100 0.026 0.000 0.971 157 G HN 1.511 nan 8.290 nan 0.000 0.559 158 T N -1.604 112.824 114.554 -0.211 0.000 3.148 158 T HA 0.390 4.740 4.350 -0.000 0.000 0.253 158 T C 0.743 175.237 174.700 -0.343 0.000 1.134 158 T CA 1.111 63.025 62.100 -0.311 0.000 1.051 158 T CB -0.155 68.466 68.868 -0.412 0.000 0.959 158 T HN 0.530 nan 8.240 nan 0.000 0.525 159 F N 2.364 122.398 119.950 0.140 0.000 2.368 159 F HA 0.535 5.062 4.527 -0.000 0.000 0.362 159 F C -0.279 175.706 175.800 0.309 0.000 1.137 159 F CA -1.469 56.675 58.000 0.239 0.000 1.161 159 F CB 0.832 40.050 39.000 0.363 0.000 1.265 159 F HN -0.120 nan 8.300 nan 0.000 0.530 160 V N 2.435 122.563 119.914 0.356 0.000 2.380 160 V HA 0.240 4.360 4.120 -0.000 0.000 0.286 160 V C 0.165 176.493 176.094 0.389 0.000 1.015 160 V CA -1.097 61.396 62.300 0.322 0.000 0.834 160 V CB 1.381 33.319 31.823 0.192 0.000 1.009 160 V HN 0.716 nan 8.190 nan 0.000 0.428 161 S N 4.245 120.261 115.700 0.526 0.000 2.626 161 S HA -0.030 4.440 4.470 -0.000 0.000 0.303 161 S C 0.899 175.722 174.600 0.372 0.000 1.256 161 S CA 0.111 58.585 58.200 0.456 0.000 1.069 161 S CB -0.009 63.565 63.200 0.623 0.000 0.807 161 S HN 0.969 nan 8.310 nan 0.000 0.500 162 N N 5.449 124.264 118.700 0.192 0.000 2.671 162 N HA 0.214 4.954 4.740 -0.000 0.000 0.303 162 N C -0.885 174.613 175.510 -0.019 0.000 1.351 162 N CA -0.445 52.670 53.050 0.108 0.000 0.991 162 N CB -0.244 38.294 38.487 0.085 0.000 1.307 162 N HN 0.331 nan 8.380 nan 0.000 0.512 163 L N 0.072 121.212 121.223 -0.137 0.000 2.440 163 L HA 0.433 4.773 4.340 -0.000 0.000 0.262 163 L C 0.788 177.348 176.870 -0.517 0.000 1.072 163 L CA -0.505 54.119 54.840 -0.361 0.000 0.798 163 L CB 0.611 42.342 42.059 -0.547 0.000 1.307 163 L HN 0.031 nan 8.230 nan 0.000 0.475 164 K N 1.024 121.120 120.400 -0.506 0.000 2.185 164 K HA 0.115 4.435 4.320 -0.000 0.000 0.271 164 K C 0.974 177.189 176.600 -0.643 0.000 1.013 164 K CA -0.326 55.715 56.287 -0.411 0.000 0.943 164 K CB 0.910 33.268 32.500 -0.236 0.000 0.998 164 K HN 0.448 nan 8.250 nan 0.000 0.468 165 E N 1.967 121.949 120.200 -0.363 0.000 2.035 165 E HA -0.223 4.127 4.350 -0.000 0.000 0.204 165 E C 0.508 177.053 176.600 -0.091 0.000 1.025 165 E CA 1.568 57.830 56.400 -0.230 0.000 0.835 165 E CB 0.133 29.852 29.700 0.031 0.000 0.764 165 E HN 0.489 nan 8.360 nan 0.000 0.457 166 E N 0.574 120.770 120.200 -0.007 0.000 2.301 166 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 166 E C 0.860 177.460 176.600 0.001 0.000 1.171 166 E CA 0.159 56.612 56.400 0.088 0.000 1.142 166 E CB 0.133 29.878 29.700 0.075 0.000 1.218 166 E HN 0.435 nan 8.360 nan 0.000 0.448 167 E N -0.421 119.680 120.200 -0.165 0.000 2.571 167 E HA 0.090 4.440 4.350 -0.000 0.000 0.222 167 E C -0.262 176.213 176.600 -0.208 0.000 0.904 167 E CA -0.217 56.058 56.400 -0.208 0.000 1.157 167 E CB 0.477 29.986 29.700 -0.318 0.000 1.158 167 E HN 0.037 nan 8.360 nan 0.000 0.540 168 F N 2.028 121.917 119.950 -0.103 0.000 2.529 168 F HA 0.033 4.560 4.527 -0.000 0.000 0.365 168 F C 0.906 176.670 175.800 -0.059 0.000 1.102 168 F CA -0.063 57.846 58.000 -0.151 0.000 1.271 168 F CB 0.463 39.259 39.000 -0.339 0.000 1.120 168 F HN -0.101 nan 8.300 nan 0.000 0.579 169 D N 3.848 124.338 120.400 0.149 0.000 2.374 169 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 169 D C 0.561 176.969 176.300 0.180 0.000 1.229 169 D CA 0.139 54.245 54.000 0.176 0.000 0.895 169 D CB 0.195 41.092 40.800 0.160 0.000 1.046 169 D HN 0.372 nan 8.370 nan 0.000 0.498 170 F N 1.747 121.843 119.950 0.243 0.000 2.367 170 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 170 F C 2.300 178.211 175.800 0.185 0.000 1.094 170 F CA 0.427 58.555 58.000 0.214 0.000 1.409 170 F CB 0.327 39.431 39.000 0.174 0.000 1.064 170 F HN 0.355 nan 8.300 nan 0.000 0.528 171 E N -0.304 120.100 120.200 0.340 0.000 2.051 171 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 171 E C 2.165 178.903 176.600 0.229 0.000 0.991 171 E CA 1.233 57.780 56.400 0.244 0.000 0.799 171 E CB -0.783 29.040 29.700 0.205 0.000 0.748 171 E HN 0.395 nan 8.360 nan 0.000 0.449 172 F N 1.729 121.745 119.950 0.110 0.000 2.171 172 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 172 F C 2.306 178.161 175.800 0.092 0.000 1.090 172 F CA 1.227 59.274 58.000 0.079 0.000 1.293 172 F CB -0.313 38.722 39.000 0.059 0.000 1.013 172 F HN -0.040 nan 8.300 nan 0.000 0.486 173 A N 0.453 123.391 122.820 0.197 0.000 1.883 173 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 173 A C 2.270 179.946 177.584 0.152 0.000 1.186 173 A CA 2.126 54.257 52.037 0.155 0.000 0.624 173 A CB -0.769 18.326 19.000 0.159 0.000 0.822 173 A HN 0.453 nan 8.150 nan 0.000 0.444 174 K N -0.801 119.702 120.400 0.171 0.000 2.063 174 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 174 K C 2.067 178.696 176.600 0.048 0.000 1.048 174 K CA 1.774 58.154 56.287 0.155 0.000 0.928 174 K CB -0.126 32.455 32.500 0.135 0.000 0.713 174 K HN 0.284 nan 8.250 nan 0.000 0.442 175 K N 1.191 121.555 120.400 -0.061 0.000 2.418 175 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 175 K C 0.455 176.892 176.600 -0.271 0.000 1.035 175 K CA 0.128 56.326 56.287 -0.148 0.000 1.003 175 K CB 0.201 32.607 32.500 -0.156 0.000 0.793 175 K HN -0.025 nan 8.250 nan 0.000 0.494 176 S N 0.410 115.897 115.700 -0.355 0.000 2.565 176 S HA 0.047 4.517 4.470 -0.000 0.000 0.276 176 S C 0.472 174.837 174.600 -0.392 0.000 1.326 176 S CA -0.410 57.546 58.200 -0.406 0.000 1.045 176 S CB 0.817 63.789 63.200 -0.381 0.000 0.918 176 S HN 0.263 nan 8.310 nan 0.000 0.505 177 E N 3.036 123.027 120.200 -0.349 0.000 2.347 177 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 177 E C 1.098 177.358 176.600 -0.567 0.000 1.008 177 E CA 0.989 57.157 56.400 -0.386 0.000 0.852 177 E CB -0.201 29.358 29.700 -0.235 0.000 0.783 177 E HN 0.805 nan 8.360 nan 0.000 0.505 178 I N -4.487 115.782 120.570 -0.502 0.000 4.050 178 I HA 0.307 4.477 4.170 -0.000 0.000 0.327 178 I C -0.389 175.532 176.117 -0.328 0.000 1.473 178 I CA -0.522 60.508 61.300 -0.451 0.000 1.124 178 I CB -0.011 37.905 38.000 -0.139 0.000 1.129 178 I HN -0.105 nan 8.210 nan 0.000 0.428 179 F N 0.075 120.004 119.950 -0.035 0.000 3.057 179 F HA -0.268 4.259 4.527 -0.000 0.000 0.287 179 F C 1.151 176.973 175.800 0.037 0.000 0.834 179 F CA 0.058 58.047 58.000 -0.019 0.000 1.147 179 F CB -2.290 36.691 39.000 -0.033 0.000 1.245 179 F HN 0.469 nan 8.300 nan 0.000 0.509 180 C N 1.847 121.270 119.300 0.204 0.000 2.611 180 C HA 0.208 4.668 4.460 -0.000 0.000 0.416 180 C C 1.846 177.055 174.990 0.365 0.000 1.366 180 C CA 0.188 59.423 59.018 0.362 0.000 1.761 180 C CB -0.195 27.825 27.740 0.466 0.000 2.619 180 C HN 0.542 nan 8.230 nan 0.000 0.606 181 L N 3.074 124.486 121.223 0.314 0.000 2.693 181 L HA 0.311 4.651 4.340 -0.000 0.000 0.235 181 L C 0.164 177.224 176.870 0.318 0.000 1.127 181 L CA 0.406 55.373 54.840 0.212 0.000 0.914 181 L CB -0.183 41.835 42.059 -0.068 0.000 1.193 181 L HN 0.657 nan 8.230 nan 0.000 0.502 182 D N 0.493 121.073 120.400 0.300 0.000 2.389 182 D HA 0.195 4.835 4.640 -0.000 0.000 0.256 182 D C -1.708 174.535 176.300 -0.095 0.000 1.239 182 D CA -1.897 52.176 54.000 0.121 0.000 0.925 182 D CB 1.780 42.704 40.800 0.207 0.000 1.145 182 D HN -0.187 nan 8.370 nan 0.000 0.542 183 P HA -0.191 nan 4.420 nan 0.000 0.223 183 P C 1.071 178.136 177.300 -0.392 0.000 1.144 183 P CA 0.696 63.311 63.100 -0.808 0.000 0.783 183 P CB 0.598 31.477 31.700 -1.368 0.000 0.771 184 K N -0.359 119.876 120.400 -0.276 0.000 2.366 184 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 184 K C 1.433 177.886 176.600 -0.245 0.000 1.044 184 K CA 0.884 57.045 56.287 -0.210 0.000 0.973 184 K CB -0.559 31.851 32.500 -0.150 0.000 0.767 184 K HN 0.047 nan 8.250 nan 0.000 0.475 185 L N 0.584 121.599 121.223 -0.347 0.000 2.766 185 L HA 0.273 4.613 4.340 -0.000 0.000 0.242 185 L C 1.549 177.898 176.870 -0.869 0.000 1.136 185 L CA 0.363 54.824 54.840 -0.632 0.000 0.933 185 L CB 0.262 41.852 42.059 -0.781 0.000 1.241 185 L HN 0.211 nan 8.230 nan 0.000 0.522 186 E N 0.302 120.247 120.200 -0.424 0.000 2.209 186 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 186 E C 1.982 178.489 176.600 -0.155 0.000 0.993 186 E CA 1.496 57.800 56.400 -0.159 0.000 0.819 186 E CB 0.450 30.277 29.700 0.212 0.000 0.745 186 E HN 0.544 nan 8.360 nan 0.000 0.477 187 S N -0.011 115.563 115.700 -0.210 0.000 2.425 187 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 187 S C 1.375 175.826 174.600 -0.248 0.000 1.024 187 S CA 1.050 59.149 58.200 -0.168 0.000 0.951 187 S CB -0.050 63.064 63.200 -0.144 0.000 0.796 187 S HN 0.102 nan 8.310 nan 0.000 0.498 188 D N 1.219 121.351 120.400 -0.446 0.000 2.123 188 D HA 0.085 4.725 4.640 -0.000 0.000 0.200 188 D C 1.449 177.493 176.300 -0.426 0.000 0.976 188 D CA 0.849 54.433 54.000 -0.692 0.000 0.831 188 D CB -0.398 39.657 40.800 -1.242 0.000 0.974 188 D HN 0.351 nan 8.370 nan 0.000 0.469 189 F N 1.583 121.374 119.950 -0.265 0.000 2.069 189 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 189 F C 2.134 177.887 175.800 -0.078 0.000 1.113 189 F CA 0.834 58.774 58.000 -0.100 0.000 1.214 189 F CB -0.932 38.047 39.000 -0.034 0.000 0.978 189 F HN -0.073 nan 8.300 nan 0.000 0.474 190 K N 0.235 120.697 120.400 0.104 0.000 2.020 190 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 190 K C 2.017 178.625 176.600 0.014 0.000 1.050 190 K CA 1.716 58.024 56.287 0.034 0.000 0.929 190 K CB -0.628 31.869 32.500 -0.006 0.000 0.714 190 K HN 0.365 nan 8.250 nan 0.000 0.443 191 N N 1.143 119.830 118.700 -0.023 0.000 2.043 191 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 191 N C 1.983 177.517 175.510 0.040 0.000 1.037 191 N CA 1.618 54.659 53.050 -0.016 0.000 0.851 191 N CB 0.003 38.449 38.487 -0.067 0.000 1.027 191 N HN 0.108 nan 8.380 nan 0.000 0.422 192 E N 0.970 121.217 120.200 0.078 0.000 2.085 192 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 192 E C 2.056 178.731 176.600 0.125 0.000 0.994 192 E CA 1.287 57.803 56.400 0.192 0.000 0.801 192 E CB -0.303 29.624 29.700 0.377 0.000 0.743 192 E HN 0.558 nan 8.360 nan 0.000 0.453 193 I N -0.073 120.551 120.570 0.090 0.000 2.193 193 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 193 I C 2.516 178.656 176.117 0.038 0.000 1.084 193 I CA 0.774 62.105 61.300 0.052 0.000 1.365 193 I CB -0.279 37.738 38.000 0.027 0.000 1.064 193 I HN 0.201 nan 8.210 nan 0.000 0.410 194 L N 0.826 122.067 121.223 0.030 0.000 1.989 194 L HA -0.311 4.029 4.340 -0.000 0.000 0.211 194 L C 2.383 179.271 176.870 0.030 0.000 1.071 194 L CA 2.062 56.915 54.840 0.021 0.000 0.749 194 L CB -0.464 41.602 42.059 0.012 0.000 0.890 194 L HN 0.335 nan 8.230 nan 0.000 0.431 195 N N -0.239 118.486 118.700 0.042 0.000 2.061 195 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 195 N C 1.694 177.231 175.510 0.045 0.000 1.030 195 N CA 1.866 54.943 53.050 0.046 0.000 0.856 195 N CB -0.171 38.355 38.487 0.066 0.000 1.023 195 N HN 0.409 nan 8.380 nan 0.000 0.424 196 A N 0.241 123.092 122.820 0.052 0.000 1.972 196 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 196 A C 2.224 179.832 177.584 0.040 0.000 1.169 196 A CA 1.455 53.521 52.037 0.047 0.000 0.635 196 A CB -0.620 18.411 19.000 0.052 0.000 0.810 196 A HN 0.425 nan 8.150 nan 0.000 0.446 197 R N -0.122 120.400 120.500 0.036 0.000 2.070 197 R HA -0.129 4.211 4.340 -0.000 0.000 0.227 197 R C 1.913 178.230 176.300 0.028 0.000 1.147 197 R CA 1.597 57.717 56.100 0.034 0.000 0.924 197 R CB -0.404 29.912 30.300 0.026 0.000 0.827 197 R HN 0.492 nan 8.270 nan 0.000 0.431 198 N N 0.575 119.289 118.700 0.023 0.000 2.133 198 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 198 N C 1.621 177.141 175.510 0.017 0.000 1.012 198 N CA 1.847 54.908 53.050 0.018 0.000 0.871 198 N CB -0.472 38.025 38.487 0.016 0.000 1.011 198 N HN 0.187 nan 8.380 nan 0.000 0.435 199 S N 0.364 116.077 115.700 0.021 0.000 2.595 199 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 199 S C 0.255 174.863 174.600 0.014 0.000 0.974 199 S CA 0.115 58.325 58.200 0.018 0.000 0.942 199 S CB -0.078 63.135 63.200 0.022 0.000 0.766 199 S HN 0.327 nan 8.310 nan 0.000 0.536 200 K N 1.100 121.510 120.400 0.016 0.000 3.244 200 K HA -0.177 4.143 4.320 -0.000 0.000 0.270 200 K C -0.827 175.778 176.600 0.008 0.000 1.016 200 K CA 0.529 56.821 56.287 0.009 0.000 0.754 200 K CB -1.073 31.425 32.500 -0.003 0.000 1.326 200 K HN 0.358 nan 8.250 nan 0.000 0.465 201 D N -0.912 119.503 120.400 0.024 0.000 2.744 201 D HA 0.525 5.165 4.640 -0.000 0.000 0.304 201 D C -0.835 175.496 176.300 0.051 0.000 1.179 201 D CA 0.095 54.111 54.000 0.027 0.000 1.024 201 D CB 1.683 42.497 40.800 0.023 0.000 1.453 201 D HN 0.090 nan 8.370 nan 0.000 0.529 202 S N -0.917 114.815 115.700 0.053 0.000 2.704 202 S HA 0.830 5.300 4.470 -0.000 0.000 0.296 202 S C -1.288 173.340 174.600 0.047 0.000 1.138 202 S CA -0.690 57.549 58.200 0.065 0.000 0.875 202 S CB 1.669 64.925 63.200 0.093 0.000 1.151 202 S HN 0.566 nan 8.310 nan 0.000 0.500 203 V N 0.250 120.188 119.914 0.041 0.000 2.932 203 V HA 0.759 4.879 4.120 -0.000 0.000 0.307 203 V C 0.426 176.534 176.094 0.023 0.000 1.147 203 V CA 0.144 62.463 62.300 0.032 0.000 0.951 203 V CB 1.538 33.384 31.823 0.038 0.000 1.031 203 V HN 1.439 nan 8.190 nan 0.000 0.426 204 G N 3.292 112.107 108.800 0.025 0.000 2.611 204 G HA2 0.774 4.734 3.960 -0.000 0.000 0.273 204 G HA3 0.774 4.734 3.960 -0.000 0.000 0.273 204 G C -0.156 174.739 174.900 -0.008 0.000 1.305 204 G CA 0.077 45.199 45.100 0.037 0.000 1.010 204 G HN 1.923 nan 8.290 nan 0.000 0.509 205 A N -1.964 120.861 122.820 0.009 0.000 2.605 205 A HA 0.771 5.091 4.320 -0.000 0.000 0.294 205 A C -0.610 176.933 177.584 -0.067 0.000 1.062 205 A CA 0.054 52.024 52.037 -0.111 0.000 0.682 205 A CB 1.091 19.968 19.000 -0.205 0.000 1.278 205 A HN 2.097 nan 8.150 nan 0.000 0.410 206 A N 1.028 123.662 122.820 -0.310 0.000 2.273 206 A HA 0.660 4.980 4.320 -0.000 0.000 0.315 206 A C -0.548 176.725 177.584 -0.519 0.000 1.256 206 A CA -0.414 51.322 52.037 -0.502 0.000 0.851 206 A CB 0.529 18.983 19.000 -0.910 0.000 1.172 206 A HN 1.339 nan 8.150 nan 0.000 0.508 207 V N 2.372 122.215 119.914 -0.118 0.000 2.617 207 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 207 V C -0.681 175.616 176.094 0.338 0.000 1.048 207 V CA -0.307 62.062 62.300 0.115 0.000 0.964 207 V CB 1.455 33.348 31.823 0.117 0.000 1.004 207 V HN 0.768 nan 8.190 nan 0.000 0.466 208 F N 2.875 122.892 119.950 0.113 0.000 2.460 208 F HA 0.602 5.129 4.527 -0.000 0.000 0.341 208 F C 0.080 175.896 175.800 0.027 0.000 1.130 208 F CA -0.272 57.692 58.000 -0.061 0.000 0.962 208 F CB 1.586 40.302 39.000 -0.473 0.000 1.171 208 F HN 0.447 nan 8.300 nan 0.000 0.436 209 T N 6.404 120.621 114.554 -0.562 0.000 2.772 209 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 209 T C -0.827 173.463 174.700 -0.683 0.000 0.994 209 T CA -0.696 61.139 62.100 -0.440 0.000 0.951 209 T CB 1.033 69.770 68.868 -0.219 0.000 0.933 209 T HN 0.615 nan 8.240 nan 0.000 0.447 210 K N 2.847 122.928 120.400 -0.532 0.000 2.221 210 K HA 0.676 4.996 4.320 -0.000 0.000 0.258 210 K C -1.371 175.063 176.600 -0.277 0.000 0.944 210 K CA -0.682 55.355 56.287 -0.416 0.000 0.823 210 K CB 1.116 33.475 32.500 -0.235 0.000 1.113 210 K HN 0.340 nan 8.250 nan 0.000 0.431 211 V N 3.685 123.488 119.914 -0.184 0.000 2.444 211 V HA 0.359 4.479 4.120 -0.000 0.000 0.294 211 V C -0.447 175.590 176.094 -0.095 0.000 1.022 211 V CA -0.774 61.444 62.300 -0.137 0.000 0.850 211 V CB 1.226 32.987 31.823 -0.103 0.000 0.992 211 V HN 0.972 nan 8.190 nan 0.000 0.426 212 S N 3.179 118.822 115.700 -0.095 0.000 2.704 212 S HA 0.970 5.440 4.470 -0.000 0.000 0.305 212 S C 0.336 174.914 174.600 -0.036 0.000 1.107 212 S CA -0.044 58.121 58.200 -0.058 0.000 0.993 212 S CB 1.724 64.883 63.200 -0.068 0.000 1.110 212 S HN 2.197 nan 8.310 nan 0.000 0.534 216 I N -0.008 120.583 120.570 0.034 0.000 2.493 216 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 216 I C 0.920 177.050 176.117 0.022 0.000 0.998 216 I CA 0.347 61.670 61.300 0.038 0.000 1.137 216 I CB 1.776 39.808 38.000 0.053 0.000 1.310 216 I HN 0.891 nan 8.210 nan 0.000 0.445 217 G N 4.902 113.712 108.800 0.018 0.000 2.176 217 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 217 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 217 G C 0.125 175.016 174.900 -0.014 0.000 0.979 217 G CA -0.522 44.581 45.100 0.005 0.000 0.641 217 G HN 0.448 nan 8.290 nan 0.000 0.530 218 L N 0.999 122.208 121.223 -0.023 0.000 2.433 218 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 218 L C 1.061 177.908 176.870 -0.037 0.000 1.128 218 L CA 1.038 55.852 54.840 -0.042 0.000 0.875 218 L CB 0.512 42.538 42.059 -0.054 0.000 1.171 218 L HN 0.956 nan 8.230 nan 0.000 0.463 219 G N 2.877 111.652 108.800 -0.042 0.000 2.760 219 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.540 219 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.540 219 G C -1.021 173.856 174.900 -0.038 0.000 1.476 219 G CA -0.964 44.113 45.100 -0.039 0.000 0.949 219 G HN 0.397 nan 8.290 nan 0.000 0.633 220 E N 1.439 121.614 120.200 -0.041 0.000 1.963 220 E HA 0.318 4.668 4.350 -0.000 0.000 0.274 220 E C 0.959 177.527 176.600 -0.053 0.000 1.061 220 E CA -0.468 55.908 56.400 -0.040 0.000 0.847 220 E CB 1.754 31.433 29.700 -0.035 0.000 1.083 220 E HN 0.551 nan 8.360 nan 0.000 0.402 221 V N 5.351 125.229 119.914 -0.061 0.000 2.901 221 V HA -0.131 3.989 4.120 -0.000 0.000 0.307 221 V C 1.288 177.290 176.094 -0.154 0.000 1.084 221 V CA 0.657 62.900 62.300 -0.093 0.000 1.184 221 V CB 0.244 32.020 31.823 -0.078 0.000 0.941 221 V HN 0.759 nan 8.190 nan 0.000 0.493 222 L N 4.113 125.178 121.223 -0.263 0.000 4.113 222 L HA -0.213 4.127 4.340 -0.000 0.000 0.058 222 L C 0.321 176.683 176.870 -0.847 0.000 4.180 222 L CA 1.729 56.218 54.840 -0.585 0.000 0.734 222 L CB -1.569 40.190 42.059 -0.501 0.000 3.460 222 L HN 0.800 nan 8.230 nan 0.000 1.047 223 Y N -0.270 120.031 120.300 0.001 0.000 2.713 223 Y HA 0.493 5.043 4.550 -0.000 0.000 0.269 223 Y C 0.217 176.114 175.900 -0.005 0.000 1.106 223 Y CA -0.226 57.876 58.100 0.003 0.000 1.174 223 Y CB 0.596 39.060 38.460 0.006 0.000 1.186 223 Y HN 0.273 nan 8.280 nan 0.000 0.555 224 D N 0.031 120.454 120.400 0.037 0.000 3.285 224 D HA 0.101 4.741 4.640 -0.000 0.000 0.314 224 D C -0.478 175.812 176.300 -0.018 0.000 1.601 224 D CA -0.098 53.909 54.000 0.012 0.000 0.772 224 D CB 0.248 41.045 40.800 -0.005 0.000 1.312 224 D HN 0.011 nan 8.370 nan 0.000 0.550 225 K N 0.518 120.908 120.400 -0.016 0.000 2.355 225 K HA 0.088 4.408 4.320 -0.000 0.000 0.270 225 K C 1.274 177.867 176.600 -0.011 0.000 1.003 225 K CA -0.525 55.748 56.287 -0.024 0.000 0.957 225 K CB 1.415 33.900 32.500 -0.025 0.000 0.939 225 K HN 0.021 nan 8.250 nan 0.000 0.482 226 L N 2.975 124.188 121.223 -0.017 0.000 2.079 226 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 226 L C 1.594 178.466 176.870 0.004 0.000 1.081 226 L CA 2.077 56.909 54.840 -0.013 0.000 0.752 226 L CB -0.538 41.508 42.059 -0.021 0.000 0.896 226 L HN 0.800 nan 8.230 nan 0.000 0.433 227 D N -1.995 118.410 120.400 0.008 0.000 2.117 227 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 227 D C 1.977 178.304 176.300 0.045 0.000 0.982 227 D CA 1.414 55.428 54.000 0.022 0.000 0.828 227 D CB -0.782 40.029 40.800 0.019 0.000 0.967 227 D HN 0.292 nan 8.370 nan 0.000 0.464 228 S N 0.705 116.434 115.700 0.049 0.000 2.365 228 S HA -0.196 4.274 4.470 -0.000 0.000 0.221 228 S C 1.793 176.457 174.600 0.107 0.000 1.037 228 S CA 1.625 59.873 58.200 0.081 0.000 1.060 228 S CB -0.278 62.971 63.200 0.082 0.000 0.974 228 S HN 0.305 nan 8.310 nan 0.000 0.427 229 K N 0.717 121.158 120.400 0.068 0.000 2.074 229 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 229 K C 2.078 178.758 176.600 0.133 0.000 1.048 229 K CA 1.235 57.565 56.287 0.071 0.000 0.926 229 K CB -0.423 32.081 32.500 0.006 0.000 0.713 229 K HN 0.285 nan 8.250 nan 0.000 0.444 230 L N 0.250 121.526 121.223 0.088 0.000 2.046 230 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 230 L C 2.584 179.505 176.870 0.085 0.000 1.077 230 L CA 1.167 56.052 54.840 0.076 0.000 0.747 230 L CB -0.548 41.532 42.059 0.035 0.000 0.896 230 L HN 0.228 nan 8.230 nan 0.000 0.432 231 A N -1.031 121.844 122.820 0.091 0.000 1.933 231 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 231 A C 2.284 179.933 177.584 0.108 0.000 1.175 231 A CA 1.726 53.812 52.037 0.080 0.000 0.628 231 A CB -0.824 18.222 19.000 0.077 0.000 0.814 231 A HN 0.497 nan 8.150 nan 0.000 0.444 232 H N 0.135 119.235 119.070 0.050 0.000 2.326 232 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 232 H C 2.255 177.592 175.328 0.015 0.000 1.081 232 H CA 1.803 57.887 56.048 0.060 0.000 1.334 232 H CB -0.339 29.500 29.762 0.130 0.000 1.385 232 H HN 0.380 nan 8.280 nan 0.000 0.504 233 A N 1.650 124.637 122.820 0.278 0.000 1.930 233 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 233 A C 1.855 179.409 177.584 -0.049 0.000 1.175 233 A CA 0.247 52.307 52.037 0.038 0.000 0.627 233 A CB -0.514 18.514 19.000 0.045 0.000 0.815 233 A HN 0.292 nan 8.150 nan 0.000 0.443 237 I N 2.346 122.835 120.570 -0.134 0.000 2.752 237 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 237 I C 0.387 176.441 176.117 -0.106 0.000 1.188 237 I CA -0.179 61.057 61.300 -0.106 0.000 1.427 237 I CB 0.400 38.334 38.000 -0.112 0.000 1.365 237 I HN 0.097 nan 8.210 nan 0.000 0.585 238 N N 4.269 122.956 118.700 -0.022 0.000 2.407 238 N HA 0.049 4.789 4.740 -0.000 0.000 0.250 238 N C 0.855 176.374 175.510 0.015 0.000 1.236 238 N CA 0.927 53.979 53.050 0.004 0.000 0.879 238 N CB 0.802 39.316 38.487 0.044 0.000 1.088 238 N HN 0.882 nan 8.380 nan 0.000 0.450 239 A N 0.942 123.759 122.820 -0.005 0.000 3.601 239 A HA -0.204 4.116 4.320 -0.000 0.000 0.266 239 A C 0.337 177.834 177.584 -0.146 0.000 1.077 239 A CA 0.784 52.831 52.037 0.016 0.000 1.228 239 A CB -1.810 17.317 19.000 0.212 0.000 1.099 239 A HN 0.401 nan 8.150 nan 0.000 0.916 240 V N 1.410 121.121 119.914 -0.338 0.000 2.508 240 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 240 V C 1.201 177.176 176.094 -0.198 0.000 1.041 240 V CA 0.714 62.745 62.300 -0.449 0.000 1.016 240 V CB 1.420 32.915 31.823 -0.547 0.000 0.984 240 V HN 0.388 nan 8.190 nan 0.000 0.478 241 K N 2.919 123.248 120.400 -0.119 0.000 2.438 241 K HA 0.551 4.871 4.320 -0.000 0.000 0.206 241 K C 0.018 176.612 176.600 -0.009 0.000 1.081 241 K CA 0.305 56.563 56.287 -0.050 0.000 1.053 241 K CB 1.609 34.094 32.500 -0.026 0.000 0.908 241 K HN 0.701 nan 8.250 nan 0.000 0.556 242 A N 0.377 123.219 122.820 0.037 0.000 2.589 242 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 242 A C -1.434 176.265 177.584 0.191 0.000 1.062 242 A CA -0.568 51.539 52.037 0.116 0.000 0.686 242 A CB 1.680 20.752 19.000 0.120 0.000 1.282 242 A HN -0.133 nan 8.150 nan 0.000 0.404 243 V N 1.389 121.402 119.914 0.164 0.000 2.733 243 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 243 V C -0.542 175.655 176.094 0.171 0.000 1.084 243 V CA -0.467 61.916 62.300 0.138 0.000 0.905 243 V CB 1.829 33.685 31.823 0.055 0.000 1.010 243 V HN 0.951 nan 8.190 nan 0.000 0.424 244 E N 4.048 124.368 120.200 0.199 0.000 2.238 244 E HA 0.665 5.015 4.350 -0.000 0.000 0.267 244 E C -1.367 175.313 176.600 0.134 0.000 0.887 244 E CA -0.765 55.753 56.400 0.195 0.000 0.769 244 E CB 3.114 32.999 29.700 0.308 0.000 1.187 244 E HN 0.535 nan 8.360 nan 0.000 0.416 245 I N 2.675 123.311 120.570 0.110 0.000 2.448 245 I HA 0.348 4.518 4.170 -0.000 0.000 0.281 245 I C 0.648 176.820 176.117 0.092 0.000 1.027 245 I CA -0.222 61.127 61.300 0.082 0.000 1.111 245 I CB 1.138 39.169 38.000 0.052 0.000 1.236 245 I HN 0.844 nan 8.210 nan 0.000 0.452 246 G N 5.280 114.147 108.800 0.113 0.000 2.527 246 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.268 246 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.268 246 G C 0.821 175.805 174.900 0.140 0.000 1.175 246 G CA 0.022 45.195 45.100 0.122 0.000 0.962 246 G HN 0.540 nan 8.290 nan 0.000 0.560 247 E N 2.132 122.413 120.200 0.135 0.000 2.233 247 E HA -0.076 4.274 4.350 -0.000 0.000 0.199 247 E C 2.195 178.860 176.600 0.107 0.000 1.004 247 E CA 2.444 58.916 56.400 0.121 0.000 0.819 247 E CB -1.015 28.732 29.700 0.078 0.000 0.738 247 E HN 1.954 nan 8.360 nan 0.000 0.478 248 G N 0.991 109.855 108.800 0.107 0.000 2.611 248 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 248 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 248 G C 1.120 176.065 174.900 0.076 0.000 1.233 248 G CA 0.453 45.619 45.100 0.110 0.000 0.993 248 G HN 0.295 nan 8.290 nan 0.000 0.553 249 I N 1.544 122.159 120.570 0.075 0.000 2.264 249 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 249 I C 2.617 178.753 176.117 0.031 0.000 1.111 249 I CA 1.801 63.126 61.300 0.040 0.000 1.382 249 I CB -0.381 37.631 38.000 0.020 0.000 1.060 249 I HN 0.623 nan 8.210 nan 0.000 0.418 250 N N 1.444 120.169 118.700 0.042 0.000 2.223 250 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 250 N C 1.891 177.405 175.510 0.006 0.000 1.016 250 N CA 1.263 54.329 53.050 0.027 0.000 0.863 250 N CB 0.122 38.634 38.487 0.041 0.000 0.983 250 N HN 0.355 nan 8.380 nan 0.000 0.429 251 A N 0.611 123.437 122.820 0.010 0.000 2.070 251 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 251 A C 2.294 179.869 177.584 -0.014 0.000 1.159 251 A CA 1.722 53.750 52.037 -0.015 0.000 0.656 251 A CB -0.608 18.392 19.000 0.001 0.000 0.800 251 A HN 0.582 nan 8.150 nan 0.000 0.453 252 S N -0.625 115.075 115.700 -0.001 0.000 2.453 252 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 252 S C 0.970 175.566 174.600 -0.008 0.000 1.005 252 S CA 0.629 58.828 58.200 -0.002 0.000 0.949 252 S CB -0.095 63.107 63.200 0.003 0.000 0.774 252 S HN 0.575 nan 8.310 nan 0.000 0.510 256 G N 0.664 109.453 108.800 -0.018 0.000 2.547 256 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 256 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 256 G C 1.253 176.151 174.900 -0.004 0.000 1.140 256 G CA 1.646 46.740 45.100 -0.010 0.000 0.760 256 G HN 0.641 nan 8.290 nan 0.000 0.583 257 S N -1.028 114.671 115.700 -0.002 0.000 2.500 257 S HA -0.068 4.402 4.470 -0.000 0.000 0.239 257 S C 1.896 176.500 174.600 0.008 0.000 0.989 257 S CA 1.294 59.499 58.200 0.009 0.000 0.951 257 S CB -0.491 62.714 63.200 0.009 0.000 0.759 257 S HN 0.427 nan 8.310 nan 0.000 0.523 258 C N 0.086 119.371 119.300 -0.025 0.000 3.097 258 C HA 0.424 4.884 4.460 -0.000 0.000 0.335 258 C C 2.319 177.203 174.990 -0.176 0.000 1.283 258 C CA -0.143 58.841 59.018 -0.055 0.000 1.778 258 C CB -1.216 26.478 27.740 -0.077 0.000 2.365 258 C HN 0.630 nan 8.230 nan 0.000 0.627 259 N N 1.844 120.445 118.700 -0.164 0.000 2.402 259 N HA 0.009 4.749 4.740 -0.000 0.000 0.174 259 N C 0.457 176.002 175.510 0.059 0.000 1.027 259 N CA 0.274 53.190 53.050 -0.225 0.000 0.891 259 N CB -0.281 38.124 38.487 -0.137 0.000 1.016 259 N HN 0.484 nan 8.380 nan 0.000 0.439 260 N N 1.273 120.011 118.700 0.063 0.000 2.294 260 N HA -0.113 4.627 4.740 -0.000 0.000 0.263 260 N C -1.406 174.195 175.510 0.151 0.000 1.281 260 N CA 0.626 53.732 53.050 0.093 0.000 0.846 260 N CB 0.197 38.725 38.487 0.069 0.000 1.061 260 N HN 0.037 nan 8.380 nan 0.000 0.478 261 D N 2.427 122.898 120.400 0.117 0.000 2.427 261 D HA 0.390 5.030 4.640 -0.000 0.000 0.226 261 D C -0.414 176.027 176.300 0.236 0.000 1.076 261 D CA -0.245 53.827 54.000 0.120 0.000 0.849 261 D CB 1.241 42.013 40.800 -0.047 0.000 1.052 261 D HN 0.633 nan 8.370 nan 0.000 0.515 262 A N 1.494 124.449 122.820 0.225 0.000 2.282 262 A HA 0.714 5.034 4.320 -0.000 0.000 0.324 262 A C 0.206 177.902 177.584 0.186 0.000 1.119 262 A CA -0.400 51.766 52.037 0.215 0.000 0.880 262 A CB 0.805 19.874 19.000 0.116 0.000 1.294 262 A HN 0.395 nan 8.150 nan 0.000 0.493 263 L N -3.074 118.175 121.223 0.043 0.000 2.230 263 L HA 0.542 4.882 4.340 -0.000 0.000 0.164 263 L C 1.014 177.841 176.870 -0.071 0.000 1.237 263 L CA 0.773 55.564 54.840 -0.082 0.000 1.030 263 L CB -1.275 40.566 42.059 -0.362 0.000 2.103 263 L HN 0.676 nan 8.230 nan 0.000 0.490 264 K N 0.314 120.666 120.400 -0.080 0.000 3.557 264 K HA -0.270 4.050 4.320 -0.000 0.000 0.292 264 K C 0.773 177.336 176.600 -0.061 0.000 1.167 264 K CA 2.079 58.334 56.287 -0.053 0.000 1.048 264 K CB -1.228 31.260 32.500 -0.021 0.000 1.368 264 K HN 0.752 nan 8.250 nan 0.000 0.425 265 D N -2.992 117.363 120.400 -0.075 0.000 3.361 265 D HA 0.314 4.954 4.640 -0.000 0.000 0.202 265 D C 1.291 177.539 176.300 -0.087 0.000 1.208 265 D CA 0.538 54.500 54.000 -0.064 0.000 1.397 265 D CB -0.139 40.635 40.800 -0.043 0.000 0.948 265 D HN 0.174 nan 8.370 nan 0.000 0.167 266 G N 1.108 109.862 108.800 -0.077 0.000 2.937 266 G HA2 0.033 3.993 3.960 -0.000 0.000 0.160 266 G HA3 0.033 3.993 3.960 -0.000 0.000 0.160 266 G C 0.808 175.627 174.900 -0.135 0.000 1.863 266 G CA 0.304 45.355 45.100 -0.082 0.000 0.941 266 G HN 0.125 nan 8.290 nan 0.000 0.419 267 K N -0.796 119.540 120.400 -0.107 0.000 2.583 267 K HA 0.356 4.676 4.320 -0.000 0.000 0.266 267 K C -0.320 176.171 176.600 -0.181 0.000 1.037 267 K CA -0.719 55.482 56.287 -0.143 0.000 0.996 267 K CB -0.095 32.391 32.500 -0.023 0.000 1.307 267 K HN 0.129 nan 8.250 nan 0.000 0.502 268 F N 1.630 121.579 119.950 -0.002 0.000 2.429 268 F HA 0.009 4.536 4.527 -0.000 0.000 0.348 268 F C 1.767 177.560 175.800 -0.011 0.000 1.109 268 F CA -0.154 57.844 58.000 -0.004 0.000 1.232 268 F CB 0.345 39.342 39.000 -0.004 0.000 1.157 268 F HN 0.204 nan 8.300 nan 0.000 0.564 269 L N 0.885 122.230 121.223 0.203 0.000 2.004 269 L HA -0.025 4.314 4.340 -0.000 0.000 0.205 269 L C 1.175 178.079 176.870 0.057 0.000 1.089 269 L CA 1.144 56.042 54.840 0.098 0.000 0.756 269 L CB -1.259 40.846 42.059 0.077 0.000 0.900 269 L HN 0.631 nan 8.230 nan 0.000 0.440 270 S N -0.274 115.438 115.700 0.021 0.000 2.672 270 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 270 S C 0.182 174.687 174.600 -0.159 0.000 1.207 270 S CA -0.514 57.605 58.200 -0.135 0.000 1.002 270 S CB 1.733 64.785 63.200 -0.246 0.000 0.998 270 S HN 0.283 nan 8.310 nan 0.000 0.542 271 N N -0.631 117.910 118.700 -0.266 0.000 2.599 271 N HA 0.212 4.952 4.740 -0.000 0.000 0.309 271 N C 0.418 175.842 175.510 -0.143 0.000 1.743 271 N CA -0.318 52.631 53.050 -0.168 0.000 0.918 271 N CB -0.282 38.160 38.487 -0.076 0.000 1.339 271 N HN 0.651 nan 8.380 nan 0.000 0.493 272 H N -0.710 118.346 119.070 -0.023 0.000 2.421 272 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 272 H C 1.842 177.157 175.328 -0.021 0.000 1.087 272 H CA 1.626 57.668 56.048 -0.009 0.000 1.330 272 H CB -0.153 29.604 29.762 -0.007 0.000 1.388 272 H HN 0.469 nan 8.280 nan 0.000 0.526 273 S N -0.455 115.272 115.700 0.044 0.000 2.469 273 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 273 S C 2.006 176.599 174.600 -0.011 0.000 0.998 273 S CA 1.050 59.240 58.200 -0.016 0.000 0.957 273 S CB -0.364 62.764 63.200 -0.120 0.000 0.764 273 S HN 0.656 nan 8.310 nan 0.000 0.514 274 G N 0.524 109.324 108.800 -0.001 0.000 2.179 274 G HA2 0.069 4.029 3.960 -0.000 0.000 0.260 274 G HA3 0.069 4.029 3.960 -0.000 0.000 0.260 274 G C 1.087 175.978 174.900 -0.015 0.000 0.977 274 G CA 0.381 45.491 45.100 0.017 0.000 0.641 274 G HN 1.919 nan 8.290 nan 0.000 0.533 275 G N -1.225 107.540 108.800 -0.058 0.000 2.148 275 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.203 275 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.203 275 G C 0.035 174.898 174.900 -0.062 0.000 0.993 275 G CA 0.236 45.298 45.100 -0.063 0.000 0.661 275 G HN 1.426 nan 8.290 nan 0.000 0.518 276 I N 0.195 120.723 120.570 -0.071 0.000 2.607 276 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 276 I C -0.523 175.554 176.117 -0.067 0.000 1.129 276 I CA -0.941 60.328 61.300 -0.053 0.000 1.042 276 I CB 2.159 40.142 38.000 -0.028 0.000 1.242 276 I HN -0.036 nan 8.210 nan 0.000 0.421 277 L N 4.935 126.124 121.223 -0.056 0.000 2.482 277 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 277 L C 0.693 177.549 176.870 -0.023 0.000 0.967 277 L CA -0.314 54.496 54.840 -0.050 0.000 0.851 277 L CB 1.958 43.975 42.059 -0.069 0.000 1.242 277 L HN 0.924 nan 8.230 nan 0.000 0.404 278 G N 1.724 110.512 108.800 -0.020 0.000 2.162 278 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.260 278 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.260 278 G C 0.904 175.787 174.900 -0.029 0.000 0.976 278 G CA 0.403 45.491 45.100 -0.021 0.000 0.655 278 G HN 1.539 nan 8.290 nan 0.000 0.533 279 G N -1.573 107.212 108.800 -0.026 0.000 2.176 279 G HA2 0.075 4.035 3.960 -0.000 0.000 0.232 279 G HA3 0.075 4.035 3.960 -0.000 0.000 0.232 279 G C 0.338 175.223 174.900 -0.026 0.000 0.986 279 G CA 0.784 45.867 45.100 -0.028 0.000 0.643 279 G HN 2.271 nan 8.290 nan 0.000 0.522 280 I N -0.557 120.001 120.570 -0.021 0.000 2.646 280 I HA 0.855 5.025 4.170 -0.000 0.000 0.299 280 I C 0.312 176.423 176.117 -0.011 0.000 1.036 280 I CA -0.880 60.411 61.300 -0.016 0.000 1.074 280 I CB 1.967 39.961 38.000 -0.010 0.000 1.258 280 I HN 0.428 nan 8.210 nan 0.000 0.430 281 S N 3.059 118.753 115.700 -0.009 0.000 2.562 281 S HA 0.194 4.664 4.470 -0.000 0.000 0.281 281 S C 0.512 175.126 174.600 0.023 0.000 1.333 281 S CA -0.045 58.153 58.200 -0.005 0.000 1.052 281 S CB 0.462 63.657 63.200 -0.008 0.000 0.884 281 S HN 0.911 nan 8.310 nan 0.000 0.506 282 N N 1.327 120.046 118.700 0.031 0.000 2.205 282 N HA 0.258 4.998 4.740 -0.000 0.000 0.201 282 N C 1.134 176.758 175.510 0.191 0.000 1.128 282 N CA 0.372 53.499 53.050 0.128 0.000 0.867 282 N CB 0.105 38.638 38.487 0.076 0.000 0.996 282 N HN 1.086 nan 8.380 nan 0.000 0.503 283 G N -0.285 108.578 108.800 0.104 0.000 2.349 283 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 283 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 283 G C -0.110 174.842 174.900 0.087 0.000 1.044 283 G CA -0.117 45.044 45.100 0.102 0.000 0.633 283 G HN 0.326 nan 8.290 nan 0.000 0.506 284 E N 1.849 122.110 120.200 0.101 0.000 2.442 284 E HA 0.140 4.490 4.350 -0.000 0.000 0.260 284 E C 0.834 177.448 176.600 0.024 0.000 1.148 284 E CA -0.260 56.178 56.400 0.063 0.000 0.976 284 E CB 0.144 29.861 29.700 0.029 0.000 0.967 284 E HN 0.539 nan 8.360 nan 0.000 0.454 285 N N 0.457 119.170 118.700 0.022 0.000 2.267 285 N HA -0.040 4.700 4.740 -0.000 0.000 0.226 285 N C -0.269 175.238 175.510 -0.004 0.000 1.314 285 N CA -0.020 53.034 53.050 0.007 0.000 0.887 285 N CB 0.313 38.816 38.487 0.027 0.000 1.120 285 N HN 0.118 nan 8.380 nan 0.000 0.440 286 L N 1.980 123.186 121.223 -0.029 0.000 2.287 286 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 286 L C -0.422 176.414 176.870 -0.056 0.000 1.022 286 L CA -0.329 54.486 54.840 -0.043 0.000 0.814 286 L CB 0.884 42.904 42.059 -0.065 0.000 1.217 286 L HN 0.354 nan 8.230 nan 0.000 0.420 287 I N 6.584 127.152 120.570 -0.003 0.000 2.347 287 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 287 I C -0.436 175.696 176.117 0.025 0.000 1.058 287 I CA -0.266 61.066 61.300 0.052 0.000 1.202 287 I CB 0.442 38.556 38.000 0.190 0.000 1.386 287 I HN 0.368 nan 8.210 nan 0.000 0.475 288 L N 6.187 127.351 121.223 -0.099 0.000 2.341 288 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 288 L C -0.038 176.817 176.870 -0.025 0.000 1.005 288 L CA -0.730 54.081 54.840 -0.048 0.000 0.818 288 L CB 1.978 43.986 42.059 -0.085 0.000 1.259 288 L HN 0.408 nan 8.230 nan 0.000 0.418 289 K N 2.109 122.542 120.400 0.055 0.000 2.376 289 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 289 K C -1.034 175.484 176.600 -0.137 0.000 0.939 289 K CA -0.614 55.689 56.287 0.028 0.000 0.809 289 K CB 2.520 35.106 32.500 0.143 0.000 1.121 289 K HN 0.437 nan 8.250 nan 0.000 0.425 290 T N 2.610 117.041 114.554 -0.205 0.000 2.791 290 T HA 0.317 4.667 4.350 -0.000 0.000 0.288 290 T C -1.004 173.517 174.700 -0.298 0.000 0.999 290 T CA -0.563 61.419 62.100 -0.197 0.000 0.952 290 T CB 0.134 68.971 68.868 -0.052 0.000 0.938 290 T HN 0.264 nan 8.240 nan 0.000 0.444 291 Y N 2.540 122.851 120.300 0.019 0.000 2.367 291 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 291 Y C -0.101 175.774 175.900 -0.041 0.000 0.979 291 Y CA -1.266 56.857 58.100 0.038 0.000 1.161 291 Y CB 0.365 38.829 38.460 0.007 0.000 1.155 291 Y HN 0.531 nan 8.280 nan 0.000 0.503 292 F N 3.247 123.220 119.950 0.038 0.000 2.404 292 F HA 0.389 4.916 4.527 -0.000 0.000 0.339 292 F C 0.505 176.314 175.800 0.015 0.000 1.105 292 F CA -1.219 56.786 58.000 0.009 0.000 1.087 292 F CB 1.128 40.109 39.000 -0.033 0.000 1.143 292 F HN 0.374 nan 8.300 nan 0.000 0.491 293 K N 3.759 124.256 120.400 0.161 0.000 2.098 293 K HA 0.539 4.859 4.320 -0.000 0.000 0.244 293 K C -2.847 173.816 176.600 0.104 0.000 1.014 293 K CA -1.732 54.613 56.287 0.097 0.000 0.917 293 K CB 0.675 33.206 32.500 0.051 0.000 1.072 293 K HN 0.224 nan 8.250 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.271 294 P C -0.658 176.688 177.300 0.077 0.000 1.216 294 P CA -0.131 63.008 63.100 0.064 0.000 0.771 294 P CB 0.392 32.120 31.700 0.047 0.000 0.864 295 T N 5.453 120.060 114.554 0.088 0.000 2.849 295 T HA 0.069 4.419 4.350 -0.000 0.000 0.289 295 T C -1.371 173.415 174.700 0.142 0.000 1.010 295 T CA -0.495 61.677 62.100 0.120 0.000 1.161 295 T CB -0.883 68.064 68.868 0.133 0.000 0.989 295 T HN 0.455 nan 8.240 nan 0.000 0.523 319 R N -0.185 120.342 120.500 0.045 0.000 2.962 319 R HA 0.881 5.221 4.340 -0.000 0.000 0.256 319 R C 0.291 176.667 176.300 0.127 0.000 1.199 319 R CA -0.335 55.804 56.100 0.065 0.000 1.012 319 R CB -0.177 30.160 30.300 0.062 0.000 1.289 319 R HN 1.365 nan 8.270 nan 0.000 0.462 320 H N -1.309 117.760 119.070 -0.002 0.000 1.454 320 H HA -0.183 4.373 4.556 -0.000 0.000 0.091 320 H C -1.321 174.005 175.328 -0.003 0.000 2.041 320 H CA 1.825 57.873 56.048 -0.001 0.000 1.900 320 H CB -0.169 29.594 29.762 0.001 0.000 2.256 320 H HN 0.775 nan 8.280 nan 0.000 0.961 321 D N 0.839 120.987 120.400 -0.421 0.000 2.454 321 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 321 D C -1.852 174.418 176.300 -0.051 0.000 1.129 321 D CA -1.324 52.545 54.000 -0.217 0.000 0.877 321 D CB 1.188 41.820 40.800 -0.281 0.000 1.082 321 D HN 0.309 nan 8.370 nan 0.000 0.537 322 P HA 0.005 nan 4.420 nan 0.000 0.230 322 P C 0.518 177.828 177.300 0.017 0.000 1.158 322 P CA 0.235 63.363 63.100 0.047 0.000 0.769 322 P CB 0.331 32.053 31.700 0.037 0.000 0.807 323 C N -0.097 119.189 119.300 -0.024 0.000 3.277 323 C HA 0.215 4.675 4.460 -0.000 0.000 0.352 323 C C 1.300 176.234 174.990 -0.093 0.000 0.998 323 C CA -0.522 58.468 59.018 -0.048 0.000 1.303 323 C CB -0.661 27.045 27.740 -0.056 0.000 1.698 323 C HN 0.033 nan 8.230 nan 0.000 0.574 324 V N 4.714 124.577 119.914 -0.086 0.000 3.305 324 V HA 0.144 4.264 4.120 -0.000 0.000 0.269 324 V C 2.010 177.934 176.094 -0.283 0.000 1.157 324 V CA 2.752 64.978 62.300 -0.122 0.000 1.157 324 V CB -0.096 31.698 31.823 -0.048 0.000 0.772 324 V HN 1.013 nan 8.190 nan 0.000 0.498 325 G N -0.650 107.933 108.800 -0.361 0.000 2.509 325 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 325 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 325 G C 1.444 175.967 174.900 -0.627 0.000 1.124 325 G CA 1.103 45.710 45.100 -0.823 0.000 0.776 325 G HN 0.448 nan 8.290 nan 0.000 0.547 326 V N 0.326 120.057 119.914 -0.305 0.000 2.273 326 V HA -0.058 4.062 4.120 -0.000 0.000 0.242 326 V C 2.727 178.801 176.094 -0.033 0.000 1.035 326 V CA 1.853 64.096 62.300 -0.096 0.000 1.013 326 V CB -0.416 31.380 31.823 -0.046 0.000 0.652 326 V HN 0.384 nan 8.190 nan 0.000 0.452 327 R N 0.360 120.815 120.500 -0.075 0.000 2.105 327 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 327 R C 2.234 178.442 176.300 -0.154 0.000 1.135 327 R CA 1.702 57.772 56.100 -0.049 0.000 0.967 327 R CB -0.730 29.536 30.300 -0.057 0.000 0.861 327 R HN 0.552 nan 8.270 nan 0.000 0.442 328 G N -0.162 108.440 108.800 -0.330 0.000 2.448 328 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 328 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 328 G C 1.450 176.188 174.900 -0.271 0.000 1.127 328 G CA 0.931 45.799 45.100 -0.386 0.000 0.766 328 G HN 0.536 nan 8.290 nan 0.000 0.552 329 S N 0.294 115.780 115.700 -0.356 0.000 2.383 329 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 329 S C 2.271 176.724 174.600 -0.246 0.000 1.026 329 S CA 1.386 59.446 58.200 -0.234 0.000 0.981 329 S CB -0.444 62.611 63.200 -0.241 0.000 0.818 329 S HN 0.113 nan 8.310 nan 0.000 0.472 330 V N 1.654 121.378 119.914 -0.316 0.000 2.407 330 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 330 V C 2.626 178.618 176.094 -0.171 0.000 1.055 330 V CA 1.523 63.642 62.300 -0.303 0.000 1.049 330 V CB -0.786 30.878 31.823 -0.265 0.000 0.662 330 V HN 0.477 nan 8.190 nan 0.000 0.455 331 V N 0.257 120.106 119.914 -0.108 0.000 2.488 331 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 331 V C 2.704 178.769 176.094 -0.048 0.000 1.046 331 V CA 1.555 63.816 62.300 -0.066 0.000 1.053 331 V CB -0.947 30.868 31.823 -0.013 0.000 0.679 331 V HN 0.527 nan 8.190 nan 0.000 0.458 332 A N -0.392 122.430 122.820 0.004 0.000 1.978 332 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 332 A C 2.482 180.036 177.584 -0.050 0.000 1.170 332 A CA 2.290 54.333 52.037 0.010 0.000 0.636 332 A CB -0.562 18.484 19.000 0.076 0.000 0.810 332 A HN 0.492 nan 8.150 nan 0.000 0.448 333 S N -0.335 115.316 115.700 -0.081 0.000 2.345 333 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 333 S C 1.532 176.083 174.600 -0.082 0.000 1.031 333 S CA 0.507 58.654 58.200 -0.089 0.000 0.984 333 S CB -0.574 62.559 63.200 -0.112 0.000 0.874 333 S HN 0.875 nan 8.310 nan 0.000 0.451 337 R N 0.953 121.433 120.500 -0.033 0.000 2.061 337 R HA 0.080 4.420 4.340 -0.000 0.000 0.230 337 R C 2.139 178.429 176.300 -0.016 0.000 1.140 337 R CA 2.139 58.221 56.100 -0.029 0.000 0.940 337 R CB -0.525 29.759 30.300 -0.026 0.000 0.839 337 R HN 0.475 nan 8.270 nan 0.000 0.429 338 L N -0.254 120.965 121.223 -0.006 0.000 2.021 338 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 338 L C 2.292 179.188 176.870 0.043 0.000 1.074 338 L CA 1.533 56.394 54.840 0.035 0.000 0.760 338 L CB -0.703 41.411 42.059 0.092 0.000 0.889 338 L HN 0.091 nan 8.230 nan 0.000 0.433 339 V N -0.101 119.863 119.914 0.083 0.000 2.220 339 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 339 V C 2.398 178.470 176.094 -0.037 0.000 1.049 339 V CA 2.080 64.395 62.300 0.025 0.000 1.003 339 V CB -0.551 31.314 31.823 0.069 0.000 0.634 339 V HN 0.338 nan 8.190 nan 0.000 0.444 340 L N 0.128 121.330 121.223 -0.036 0.000 2.043 340 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 340 L C 2.624 179.438 176.870 -0.093 0.000 1.075 340 L CA 1.822 56.623 54.840 -0.066 0.000 0.752 340 L CB -0.761 41.260 42.059 -0.064 0.000 0.891 340 L HN 0.421 nan 8.230 nan 0.000 0.432 341 A N -0.967 121.806 122.820 -0.078 0.000 2.121 341 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 341 A C 1.913 179.443 177.584 -0.090 0.000 1.154 341 A CA 1.749 53.732 52.037 -0.091 0.000 0.679 341 A CB -0.377 18.593 19.000 -0.050 0.000 0.795 341 A HN 0.445 nan 8.150 nan 0.000 0.458 342 D N -0.700 119.649 120.400 -0.085 0.000 2.149 342 D HA -0.080 4.560 4.640 -0.000 0.000 0.206 342 D C 1.820 178.057 176.300 -0.105 0.000 0.967 342 D CA 1.435 55.375 54.000 -0.100 0.000 0.848 342 D CB -0.428 40.287 40.800 -0.142 0.000 0.998 342 D HN 0.364 nan 8.370 nan 0.000 0.474 343 C N 0.639 119.876 119.300 -0.104 0.000 2.419 343 C HA 0.048 4.508 4.460 -0.000 0.000 0.281 343 C C 2.825 177.748 174.990 -0.111 0.000 1.336 343 C CA -0.014 58.947 59.018 -0.096 0.000 1.770 343 C CB -1.209 26.481 27.740 -0.083 0.000 1.929 343 C HN 0.416 nan 8.230 nan 0.000 0.509 344 L N 0.251 121.384 121.223 -0.150 0.000 2.079 344 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 344 L C 2.352 179.114 176.870 -0.181 0.000 1.081 344 L CA 1.649 56.353 54.840 -0.226 0.000 0.752 344 L CB -0.186 41.667 42.059 -0.343 0.000 0.896 344 L HN 0.373 nan 8.230 nan 0.000 0.433 345 L N -1.252 119.895 121.223 -0.127 0.000 2.127 345 L HA -0.158 4.182 4.340 -0.000 0.000 0.203 345 L C 2.395 179.232 176.870 -0.055 0.000 1.080 345 L CA 0.595 55.389 54.840 -0.077 0.000 0.768 345 L CB -0.356 41.670 42.059 -0.055 0.000 0.924 345 L HN 0.228 nan 8.230 nan 0.000 0.444 346 L N 0.045 121.231 121.223 -0.062 0.000 2.079 346 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 346 L C 1.849 178.697 176.870 -0.036 0.000 1.081 346 L CA 1.374 56.186 54.840 -0.047 0.000 0.752 346 L CB -0.469 41.556 42.059 -0.057 0.000 0.896 346 L HN 0.342 nan 8.230 nan 0.000 0.433 347 N N -0.362 118.310 118.700 -0.047 0.000 2.449 347 N HA 0.024 4.764 4.740 -0.000 0.000 0.191 347 N C 1.441 176.940 175.510 -0.018 0.000 1.161 347 N CA 0.628 53.658 53.050 -0.033 0.000 0.863 347 N CB 0.290 38.752 38.487 -0.043 0.000 0.980 347 N HN 0.252 nan 8.380 nan 0.000 0.458 348 A N -0.100 122.711 122.820 -0.015 0.000 1.835 348 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 348 A C 1.784 179.385 177.584 0.028 0.000 1.199 348 A CA 1.755 53.797 52.037 0.009 0.000 0.615 348 A CB -0.905 18.102 19.000 0.011 0.000 0.838 348 A HN 0.439 nan 8.150 nan 0.000 0.444 349 S N -0.417 115.302 115.700 0.031 0.000 2.768 349 S HA 0.515 4.985 4.470 -0.000 0.000 0.246 349 S C 1.015 175.632 174.600 0.028 0.000 1.006 349 S CA 0.371 58.597 58.200 0.044 0.000 1.075 349 S CB 0.082 63.316 63.200 0.056 0.000 0.786 349 S HN 0.778 nan 8.310 nan 0.000 0.468 350 A N 1.308 124.140 122.820 0.019 0.000 2.208 350 A HA 0.220 4.540 4.320 -0.000 0.000 0.209 350 A C 0.840 178.432 177.584 0.015 0.000 1.161 350 A CA -0.037 52.007 52.037 0.011 0.000 0.782 350 A CB -0.113 18.890 19.000 0.004 0.000 0.816 350 A HN 0.567 nan 8.150 nan 0.000 0.477 351 N N -0.247 118.467 118.700 0.022 0.000 2.310 351 N HA 0.214 4.954 4.740 -0.000 0.000 0.292 351 N C 0.193 175.720 175.510 0.028 0.000 1.049 351 N CA -0.518 52.545 53.050 0.022 0.000 0.849 351 N CB 1.696 40.197 38.487 0.023 0.000 1.532 351 N HN -0.028 nan 8.380 nan 0.000 0.479 352 L N 4.670 125.905 121.223 0.021 0.000 2.079 352 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 352 L C 1.837 178.726 176.870 0.031 0.000 1.081 352 L CA 1.893 56.746 54.840 0.022 0.000 0.752 352 L CB -0.804 41.261 42.059 0.011 0.000 0.896 352 L HN 0.744 nan 8.230 nan 0.000 0.433 353 N N -0.707 118.010 118.700 0.028 0.000 2.058 353 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 353 N C 1.609 177.145 175.510 0.044 0.000 1.037 353 N CA 1.644 54.713 53.050 0.032 0.000 0.848 353 N CB -0.149 38.353 38.487 0.025 0.000 1.021 353 N HN 0.603 nan 8.380 nan 0.000 0.422 354 N N 0.471 119.198 118.700 0.046 0.000 2.061 354 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 354 N C 1.811 177.368 175.510 0.080 0.000 1.030 354 N CA 0.872 53.956 53.050 0.056 0.000 0.856 354 N CB -0.168 38.350 38.487 0.052 0.000 1.023 354 N HN 0.160 nan 8.380 nan 0.000 0.424 355 L N 2.067 123.345 121.223 0.091 0.000 1.989 355 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 355 L C 2.025 179.012 176.870 0.196 0.000 1.071 355 L CA 1.758 56.689 54.840 0.151 0.000 0.749 355 L CB -0.435 41.685 42.059 0.103 0.000 0.890 355 L HN 0.035 nan 8.230 nan 0.000 0.431 356 K N -0.306 120.163 120.400 0.115 0.000 2.063 356 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 356 K C 1.913 178.585 176.600 0.120 0.000 1.048 356 K CA 1.897 58.249 56.287 0.109 0.000 0.928 356 K CB -0.780 31.754 32.500 0.057 0.000 0.713 356 K HN 0.576 nan 8.250 nan 0.000 0.442 357 N N 0.710 119.462 118.700 0.088 0.000 2.120 357 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 357 N C 1.896 177.440 175.510 0.057 0.000 1.024 357 N CA 0.924 54.011 53.050 0.062 0.000 0.852 357 N CB -0.120 38.394 38.487 0.046 0.000 1.003 357 N HN 0.182 nan 8.380 nan 0.000 0.424 358 A N 0.521 123.384 122.820 0.072 0.000 1.933 358 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 358 A C 0.971 178.485 177.584 -0.116 0.000 1.175 358 A CA 1.280 53.310 52.037 -0.012 0.000 0.628 358 A CB -0.601 18.408 19.000 0.014 0.000 0.814 358 A HN 0.385 nan 8.150 nan 0.000 0.444 359 Y N 0.043 120.353 120.300 0.016 0.000 2.645 359 Y HA 0.421 4.971 4.550 -0.000 0.000 0.307 359 Y C 1.475 177.382 175.900 0.011 0.000 1.151 359 Y CA 0.019 58.127 58.100 0.013 0.000 1.291 359 Y CB -0.442 38.025 38.460 0.011 0.000 1.135 359 Y HN 0.554 nan 8.280 nan 0.000 0.523 360 G N 0.000 108.855 108.800 0.092 0.000 5.446 360 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 360 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 360 G CA 0.000 45.138 45.100 0.063 0.000 0.502 360 G HN 0.000 nan 8.290 nan 0.000 0.925