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 1bnq_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.377 175.328 0.082 0.000 0.993 4 H CA 0.000 56.083 56.048 0.059 0.000 1.023 4 H CB 0.000 29.782 29.762 0.033 0.000 1.292 5 W N 1.664 123.057 121.300 0.155 0.000 2.187 5 W HA 0.444 5.108 4.660 0.007 0.000 0.348 5 W C -0.486 176.053 176.519 0.033 0.000 1.282 5 W CA 0.648 58.032 57.345 0.065 0.000 1.271 5 W CB -0.157 29.208 29.460 -0.159 0.000 1.170 5 W HN 0.725 nan 8.180 nan 0.000 0.583 6 G N 1.578 110.543 108.800 0.275 0.000 2.588 6 G HA2 0.362 4.300 3.960 -0.036 0.000 0.281 6 G HA3 0.362 4.300 3.960 -0.036 0.000 0.281 6 G C -1.793 173.067 174.900 -0.066 0.000 1.223 6 G CA -0.640 44.393 45.100 -0.112 0.000 0.871 6 G HN 0.470 nan 8.290 nan 0.000 0.492 7 Y N 0.586 120.904 120.300 0.031 0.000 2.626 7 Y HA 0.465 4.986 4.550 -0.049 0.000 0.248 7 Y C 1.435 177.286 175.900 -0.081 0.000 1.147 7 Y CA -0.138 57.977 58.100 0.025 0.000 1.219 7 Y CB 1.161 39.621 38.460 0.001 0.000 1.279 7 Y HN 0.680 nan 8.280 nan 0.000 0.541 8 G N 0.018 108.819 108.800 0.001 0.000 2.535 8 G HA2 0.146 4.084 3.960 -0.036 0.000 0.303 8 G HA3 0.146 4.084 3.960 -0.036 0.000 0.303 8 G C 0.868 175.714 174.900 -0.091 0.000 1.237 8 G CA -0.452 44.630 45.100 -0.030 0.000 0.986 8 G HN 0.152 nan 8.290 nan 0.000 0.494 9 K N -1.050 119.254 120.400 -0.161 0.000 2.089 9 K HA -0.225 4.073 4.320 -0.036 0.000 0.210 9 K C 1.752 178.076 176.600 -0.460 0.000 1.048 9 K CA 2.029 58.123 56.287 -0.321 0.000 0.926 9 K CB -0.192 32.024 32.500 -0.473 0.000 0.714 9 K HN 0.680 nan 8.250 nan 0.000 0.448 10 H N -1.257 117.747 119.070 -0.111 0.000 2.575 10 H HA 0.079 4.612 4.556 -0.039 0.000 0.267 10 H C 0.239 175.251 175.328 -0.526 0.000 0.966 10 H CA 0.584 56.467 56.048 -0.275 0.000 1.165 10 H CB 0.418 30.091 29.762 -0.148 0.000 1.433 10 H HN 0.428 nan 8.280 nan 0.000 0.544 11 N N -0.688 117.861 118.700 -0.250 0.000 2.193 11 N HA 0.087 4.805 4.740 -0.036 0.000 0.236 11 N C 0.441 176.018 175.510 0.112 0.000 1.347 11 N CA 0.164 53.150 53.050 -0.106 0.000 0.812 11 N CB -0.119 38.372 38.487 0.007 0.000 1.297 11 N HN 0.148 nan 8.380 nan 0.000 0.499 12 G N 1.152 109.959 108.800 0.011 0.000 2.535 12 G HA2 0.387 4.325 3.960 -0.036 0.000 0.282 12 G HA3 0.387 4.325 3.960 -0.036 0.000 0.282 12 G C -1.600 172.983 174.900 -0.529 0.000 1.350 12 G CA -1.301 43.754 45.100 -0.076 0.000 1.039 12 G HN -0.093 nan 8.290 nan 0.000 0.509 13 P HA -0.089 nan 4.420 nan 0.000 0.218 13 P C 1.088 177.881 177.300 -0.845 0.000 1.146 13 P CA 1.285 63.277 63.100 -1.848 0.000 0.813 13 P CB 0.148 31.102 31.700 -1.244 0.000 0.778 14 E N -2.264 117.692 120.200 -0.407 0.000 2.482 14 E HA -0.107 4.221 4.350 -0.036 0.000 0.196 14 E C 1.433 177.974 176.600 -0.098 0.000 1.047 14 E CA 0.843 57.128 56.400 -0.193 0.000 0.869 14 E CB -0.961 28.626 29.700 -0.188 0.000 0.836 14 E HN 0.508 nan 8.360 nan 0.000 0.520 15 H N -1.625 117.394 119.070 -0.084 0.000 2.705 15 H HA 0.080 4.616 4.556 -0.034 0.000 0.269 15 H C 0.534 175.905 175.328 0.071 0.000 0.998 15 H CA -0.037 56.004 56.048 -0.011 0.000 1.193 15 H CB 0.229 30.006 29.762 0.025 0.000 1.485 15 H HN 0.224 nan 8.280 nan 0.000 0.521 16 W N 1.821 123.191 121.300 0.117 0.000 2.392 16 W HA -0.127 4.511 4.660 -0.036 0.000 0.279 16 W C 2.353 178.928 176.519 0.093 0.000 1.225 16 W CA 1.319 58.734 57.345 0.117 0.000 1.233 16 W CB -1.105 28.395 29.460 0.066 0.000 1.122 16 W HN 0.564 nan 8.180 nan 0.000 0.561 17 H N -0.721 118.510 119.070 0.268 0.000 2.457 17 H HA -0.058 4.477 4.556 -0.035 0.000 0.297 17 H C 1.754 177.137 175.328 0.090 0.000 1.092 17 H CA 1.864 58.007 56.048 0.158 0.000 1.309 17 H CB -0.659 29.150 29.762 0.079 0.000 1.382 17 H HN 0.030 nan 8.280 nan 0.000 0.535 18 K N -0.062 120.073 120.400 -0.441 0.000 2.211 18 K HA -0.082 4.216 4.320 -0.036 0.000 0.203 18 K C 0.896 177.373 176.600 -0.205 0.000 1.050 18 K CA 1.348 57.450 56.287 -0.310 0.000 0.945 18 K CB 0.250 32.561 32.500 -0.315 0.000 0.732 18 K HN 0.493 nan 8.250 nan 0.000 0.451 19 D N -0.971 119.271 120.400 -0.263 0.000 2.423 19 D HA 0.055 4.673 4.640 -0.036 0.000 0.208 19 D C -0.425 175.369 176.300 -0.844 0.000 1.068 19 D CA 0.467 54.125 54.000 -0.570 0.000 0.860 19 D CB 0.584 40.898 40.800 -0.810 0.000 0.992 19 D HN 0.015 nan 8.370 nan 0.000 0.504 20 F N 0.460 120.399 119.950 -0.019 0.000 2.686 20 F HA 0.314 4.818 4.527 -0.039 0.000 0.365 20 F C -1.908 173.910 175.800 0.031 0.000 1.196 20 F CA -2.074 55.910 58.000 -0.027 0.000 1.198 20 F CB 1.848 40.790 39.000 -0.096 0.000 1.454 20 F HN -0.262 nan 8.300 nan 0.000 0.539 21 P HA -0.214 nan 4.420 nan 0.000 0.217 21 P C 2.057 179.436 177.300 0.132 0.000 1.148 21 P CA 1.103 64.276 63.100 0.121 0.000 0.828 21 P CB 0.331 32.071 31.700 0.066 0.000 0.783 22 I N -0.464 120.183 120.570 0.129 0.000 2.761 22 I HA -0.232 3.916 4.170 -0.036 0.000 0.266 22 I C 1.852 178.039 176.117 0.116 0.000 1.239 22 I CA 0.813 62.175 61.300 0.104 0.000 1.451 22 I CB -0.763 37.289 38.000 0.087 0.000 1.096 22 I HN -0.141 nan 8.210 nan 0.000 0.465 23 A N 0.016 122.936 122.820 0.166 0.000 2.032 23 A HA -0.192 4.107 4.320 -0.036 0.000 0.221 23 A C 1.864 179.521 177.584 0.120 0.000 1.165 23 A CA 1.475 53.619 52.037 0.179 0.000 0.645 23 A CB -0.423 18.739 19.000 0.270 0.000 0.807 23 A HN 0.388 nan 8.150 nan 0.000 0.453 24 K N 0.381 120.838 120.400 0.095 0.000 2.675 24 K HA 0.209 4.507 4.320 -0.036 0.000 0.213 24 K C 0.808 177.434 176.600 0.044 0.000 1.074 24 K CA 0.453 56.767 56.287 0.045 0.000 1.172 24 K CB -0.033 32.477 32.500 0.016 0.000 0.927 24 K HN 0.377 nan 8.250 nan 0.000 0.471 25 G N 0.857 109.692 108.800 0.058 0.000 2.508 25 G HA2 0.058 3.996 3.960 -0.036 0.000 0.278 25 G HA3 0.058 3.996 3.960 -0.036 0.000 0.278 25 G C 0.561 175.491 174.900 0.049 0.000 1.389 25 G CA -0.255 44.877 45.100 0.053 0.000 1.050 25 G HN 0.037 nan 8.290 nan 0.000 0.522 26 E N -0.602 119.630 120.200 0.052 0.000 2.452 26 E HA 0.025 4.353 4.350 -0.036 0.000 0.197 26 E C 1.083 177.728 176.600 0.075 0.000 1.022 26 E CA 0.261 56.693 56.400 0.053 0.000 0.890 26 E CB 0.414 30.142 29.700 0.046 0.000 0.918 26 E HN 0.631 nan 8.360 nan 0.000 0.496 27 R N 0.615 121.171 120.500 0.094 0.000 2.638 27 R HA 0.292 4.611 4.340 -0.036 0.000 0.269 27 R C -0.100 176.299 176.300 0.166 0.000 1.393 27 R CA -0.415 55.768 56.100 0.140 0.000 1.531 27 R CB 0.354 30.741 30.300 0.145 0.000 1.327 27 R HN -0.223 nan 8.270 nan 0.000 0.709 28 Q N 0.949 120.830 119.800 0.136 0.000 2.299 28 Q HA 0.360 4.678 4.340 -0.036 0.000 0.246 28 Q C -0.346 175.748 176.000 0.156 0.000 0.935 28 Q CA 0.040 55.924 55.803 0.135 0.000 0.887 28 Q CB 2.010 30.806 28.738 0.097 0.000 1.223 28 Q HN 0.317 nan 8.270 nan 0.000 0.439 29 S N 2.260 118.054 115.700 0.157 0.000 2.607 29 S HA 0.637 5.085 4.470 -0.036 0.000 0.303 29 S C -2.282 172.298 174.600 -0.034 0.000 1.086 29 S CA -1.136 57.104 58.200 0.066 0.000 0.995 29 S CB 1.924 65.197 63.200 0.122 0.000 1.084 29 S HN 0.467 nan 8.310 nan 0.000 0.507 30 P HA 0.437 nan 4.420 nan 0.000 0.279 30 P C -0.808 176.278 177.300 -0.356 0.000 1.282 30 P CA -0.343 62.371 63.100 -0.643 0.000 0.788 30 P CB 0.564 31.710 31.700 -0.925 0.000 1.139 31 V N -4.396 115.303 119.914 -0.358 0.000 3.156 31 V HA 0.600 4.698 4.120 -0.036 0.000 0.310 31 V C -0.824 175.163 176.094 -0.178 0.000 1.234 31 V CA -0.984 61.167 62.300 -0.248 0.000 1.065 31 V CB 1.287 32.876 31.823 -0.389 0.000 1.088 31 V HN 0.435 nan 8.190 nan 0.000 0.451 32 D N 0.209 120.511 120.400 -0.164 0.000 2.225 32 D HA 0.460 5.078 4.640 -0.036 0.000 0.248 32 D C -0.498 175.683 176.300 -0.199 0.000 1.096 32 D CA -0.254 53.665 54.000 -0.136 0.000 0.863 32 D CB 1.028 41.761 40.800 -0.111 0.000 1.156 32 D HN 0.638 nan 8.370 nan 0.000 0.450 33 I N 3.275 123.703 120.570 -0.237 0.000 2.291 33 I HA 0.108 4.257 4.170 -0.036 0.000 0.292 33 I C -0.034 175.880 176.117 -0.337 0.000 1.064 33 I CA -0.506 60.553 61.300 -0.401 0.000 1.269 33 I CB 0.839 38.413 38.000 -0.711 0.000 1.418 33 I HN 0.353 nan 8.210 nan 0.000 0.485 34 D N 4.736 124.992 120.400 -0.239 0.000 2.365 34 D HA 0.045 4.663 4.640 -0.036 0.000 0.237 34 D C 1.496 177.710 176.300 -0.144 0.000 1.190 34 D CA -0.270 53.644 54.000 -0.144 0.000 0.867 34 D CB 1.064 41.820 40.800 -0.073 0.000 1.050 34 D HN 0.632 nan 8.370 nan 0.000 0.491 35 T N 1.131 115.588 114.554 -0.162 0.000 2.897 35 T HA -0.215 4.113 4.350 -0.036 0.000 0.271 35 T C 1.436 176.067 174.700 -0.116 0.000 1.084 35 T CA 1.052 63.087 62.100 -0.109 0.000 1.123 35 T CB -0.261 68.561 68.868 -0.076 0.000 0.865 35 T HN 0.487 nan 8.240 nan 0.000 0.496 36 H N 1.382 120.463 119.070 0.019 0.000 2.544 36 H HA 0.156 4.690 4.556 -0.036 0.000 0.269 36 H C 1.931 177.263 175.328 0.006 0.000 0.970 36 H CA 1.576 57.635 56.048 0.018 0.000 1.219 36 H CB 0.189 29.956 29.762 0.008 0.000 1.421 36 H HN 0.679 nan 8.280 nan 0.000 0.555 37 T N -2.393 112.208 114.554 0.079 0.000 3.132 37 T HA 0.509 4.838 4.350 -0.036 0.000 0.274 37 T C 0.771 175.487 174.700 0.027 0.000 1.011 37 T CA -0.263 61.866 62.100 0.049 0.000 0.899 37 T CB 0.157 69.043 68.868 0.030 0.000 1.089 37 T HN 0.235 nan 8.240 nan 0.000 0.543 38 A N 1.776 124.611 122.820 0.025 0.000 2.450 38 A HA 0.588 4.887 4.320 -0.036 0.000 0.255 38 A C 0.338 177.957 177.584 0.058 0.000 1.096 38 A CA -0.513 51.550 52.037 0.044 0.000 0.778 38 A CB 0.287 19.339 19.000 0.086 0.000 1.031 38 A HN 0.305 nan 8.150 nan 0.000 0.494 39 K N 2.683 123.115 120.400 0.053 0.000 2.316 39 K HA 0.209 4.507 4.320 -0.036 0.000 0.289 39 K C -0.730 175.886 176.600 0.028 0.000 1.070 39 K CA -0.259 56.052 56.287 0.039 0.000 0.928 39 K CB -0.179 32.334 32.500 0.021 0.000 1.039 39 K HN 0.547 nan 8.250 nan 0.000 0.480 40 Y N 3.665 123.916 120.300 -0.081 0.000 2.544 40 Y HA 0.172 4.700 4.550 -0.037 0.000 0.330 40 Y C -0.521 175.332 175.900 -0.078 0.000 1.136 40 Y CA 0.055 58.076 58.100 -0.131 0.000 1.417 40 Y CB 0.451 38.822 38.460 -0.148 0.000 1.229 40 Y HN 0.660 nan 8.280 nan 0.000 0.532 41 D N 8.192 128.112 120.400 -0.800 0.000 2.492 41 D HA 0.325 4.943 4.640 -0.036 0.000 0.248 41 D C -2.490 173.296 176.300 -0.856 0.000 1.101 41 D CA -2.403 51.209 54.000 -0.647 0.000 0.840 41 D CB 2.281 42.918 40.800 -0.271 0.000 1.209 41 D HN 0.345 nan 8.370 nan 0.000 0.524 42 P HA 0.103 nan 4.420 nan 0.000 0.255 42 P C 0.519 177.722 177.300 -0.161 0.000 1.248 42 P CA 0.195 63.056 63.100 -0.399 0.000 0.807 42 P CB 0.262 31.853 31.700 -0.182 0.000 1.150 43 S N -1.842 113.769 115.700 -0.148 0.000 2.557 43 S HA 0.186 4.634 4.470 -0.036 0.000 0.223 43 S C 0.494 175.071 174.600 -0.038 0.000 0.969 43 S CA -0.306 57.853 58.200 -0.068 0.000 0.927 43 S CB -0.492 62.675 63.200 -0.056 0.000 0.806 43 S HN -0.089 nan 8.310 nan 0.000 0.489 44 L N 3.187 124.379 121.223 -0.052 0.000 2.361 44 L HA 0.380 4.698 4.340 -0.036 0.000 0.278 44 L C 0.335 177.237 176.870 0.052 0.000 1.113 44 L CA 0.214 55.067 54.840 0.021 0.000 0.849 44 L CB 0.264 42.318 42.059 -0.009 0.000 1.155 44 L HN 0.163 nan 8.230 nan 0.000 0.452 45 K N 5.664 126.109 120.400 0.075 0.000 2.138 45 K HA 0.349 4.647 4.320 -0.036 0.000 0.251 45 K C -2.119 174.556 176.600 0.124 0.000 1.015 45 K CA -1.425 54.902 56.287 0.067 0.000 0.917 45 K CB 0.121 32.641 32.500 0.034 0.000 1.021 45 K HN 0.432 nan 8.250 nan 0.000 0.485 46 P HA 0.035 nan 4.420 nan 0.000 0.272 46 P C -0.514 176.814 177.300 0.048 0.000 1.240 46 P CA -0.126 63.044 63.100 0.116 0.000 0.791 46 P CB 0.547 32.281 31.700 0.057 0.000 0.978 47 L N 0.846 122.077 121.223 0.013 0.000 2.417 47 L HA 0.172 4.490 4.340 -0.036 0.000 0.268 47 L C 0.619 177.417 176.870 -0.121 0.000 1.158 47 L CA 0.135 54.898 54.840 -0.128 0.000 0.819 47 L CB 0.514 42.450 42.059 -0.204 0.000 1.112 47 L HN 0.369 nan 8.230 nan 0.000 0.458 48 S N 2.091 117.700 115.700 -0.152 0.000 2.669 48 S HA 0.428 4.876 4.470 -0.036 0.000 0.315 48 S C -0.489 173.990 174.600 -0.202 0.000 1.106 48 S CA -0.589 57.526 58.200 -0.141 0.000 1.107 48 S CB 1.443 64.582 63.200 -0.101 0.000 0.990 48 S HN 0.250 nan 8.310 nan 0.000 0.471 49 V N 3.272 123.031 119.914 -0.258 0.000 2.313 49 V HA 0.373 4.471 4.120 -0.036 0.000 0.278 49 V C -0.093 175.771 176.094 -0.383 0.000 1.017 49 V CA -0.505 61.526 62.300 -0.449 0.000 0.823 49 V CB 1.203 32.694 31.823 -0.554 0.000 1.010 49 V HN 0.841 nan 8.190 nan 0.000 0.443 50 S N 5.005 120.552 115.700 -0.255 0.000 2.457 50 S HA 0.398 4.846 4.470 -0.036 0.000 0.216 50 S C -0.027 174.646 174.600 0.122 0.000 1.392 50 S CA -0.389 57.768 58.200 -0.072 0.000 1.102 50 S CB -0.019 63.170 63.200 -0.017 0.000 1.114 50 S HN 0.652 nan 8.310 nan 0.000 0.484 51 Y N 1.742 122.037 120.300 -0.008 0.000 2.468 51 Y HA 0.086 4.616 4.550 -0.034 0.000 0.268 51 Y C 1.896 177.806 175.900 0.018 0.000 1.177 51 Y CA -1.399 56.700 58.100 -0.001 0.000 1.265 51 Y CB -0.422 38.032 38.460 -0.010 0.000 1.103 51 Y HN 0.566 nan 8.280 nan 0.000 0.522 52 D N -0.063 120.428 120.400 0.153 0.000 2.178 52 D HA -0.211 4.408 4.640 -0.036 0.000 0.201 52 D C 0.446 176.799 176.300 0.089 0.000 0.980 52 D CA 1.046 55.101 54.000 0.093 0.000 0.842 52 D CB -0.153 40.677 40.800 0.051 0.000 0.948 52 D HN 0.344 nan 8.370 nan 0.000 0.472 53 Q N 0.582 120.439 119.800 0.096 0.000 2.217 53 Q HA 0.421 4.739 4.340 -0.036 0.000 0.226 53 Q C -0.060 176.009 176.000 0.114 0.000 0.875 53 Q CA -0.300 55.554 55.803 0.085 0.000 0.974 53 Q CB 1.036 29.815 28.738 0.068 0.000 1.079 53 Q HN 0.296 nan 8.270 nan 0.000 0.463 54 A N 0.638 123.548 122.820 0.150 0.000 2.401 54 A HA 0.351 4.650 4.320 -0.036 0.000 0.259 54 A C 0.045 177.788 177.584 0.266 0.000 1.103 54 A CA -0.136 52.035 52.037 0.225 0.000 0.789 54 A CB 0.458 19.616 19.000 0.263 0.000 1.035 54 A HN 0.174 nan 8.150 nan 0.000 0.491 55 T N 2.913 117.643 114.554 0.293 0.000 2.929 55 T HA 0.409 4.738 4.350 -0.036 0.000 0.331 55 T C 0.396 175.095 174.700 -0.001 0.000 1.120 55 T CA -0.188 61.999 62.100 0.146 0.000 0.973 55 T CB 0.064 68.993 68.868 0.102 0.000 1.036 55 T HN 0.809 nan 8.240 nan 0.000 0.502 56 S N 3.154 118.678 115.700 -0.294 0.000 2.580 56 S HA 0.488 4.936 4.470 -0.036 0.000 0.274 56 S C 0.866 175.298 174.600 -0.280 0.000 1.329 56 S CA -0.869 56.908 58.200 -0.706 0.000 1.036 56 S CB 1.011 63.821 63.200 -0.649 0.000 0.919 56 S HN 0.583 nan 8.310 nan 0.000 0.515 57 L N 0.339 121.422 121.223 -0.233 0.000 2.663 57 L HA 0.485 4.804 4.340 -0.036 0.000 0.218 57 L C 1.118 177.960 176.870 -0.047 0.000 1.043 57 L CA -0.084 54.696 54.840 -0.099 0.000 0.876 57 L CB 0.108 42.127 42.059 -0.065 0.000 1.263 57 L HN 0.714 nan 8.230 nan 0.000 0.486 58 R N 0.277 120.742 120.500 -0.058 0.000 2.734 58 R HA 0.571 4.890 4.340 -0.036 0.000 0.271 58 R C -2.178 174.059 176.300 -0.106 0.000 1.021 58 R CA -0.565 55.517 56.100 -0.030 0.000 0.893 58 R CB 2.927 33.198 30.300 -0.048 0.000 1.244 58 R HN 0.006 nan 8.270 nan 0.000 0.464 59 I N 2.689 123.171 120.570 -0.146 0.000 2.730 59 I HA 0.586 4.735 4.170 -0.036 0.000 0.298 59 I C -1.902 174.129 176.117 -0.143 0.000 1.089 59 I CA -1.101 60.042 61.300 -0.262 0.000 1.041 59 I CB 2.155 39.809 38.000 -0.577 0.000 1.235 59 I HN 0.659 nan 8.210 nan 0.000 0.423 60 L N 6.803 127.977 121.223 -0.081 0.000 2.513 60 L HA 0.506 4.825 4.340 -0.036 0.000 0.261 60 L C -1.734 175.153 176.870 0.028 0.000 0.945 60 L CA -0.379 54.439 54.840 -0.036 0.000 0.848 60 L CB 1.906 43.945 42.059 -0.033 0.000 1.334 60 L HN 0.639 nan 8.230 nan 0.000 0.407 61 N N 2.546 121.259 118.700 0.022 0.000 2.426 61 N HA 0.225 4.944 4.740 -0.036 0.000 0.257 61 N C -0.344 175.185 175.510 0.032 0.000 1.002 61 N CA -0.299 52.792 53.050 0.068 0.000 0.942 61 N CB 0.982 39.495 38.487 0.043 0.000 1.112 61 N HN 0.774 nan 8.380 nan 0.000 0.499 62 N N 2.999 121.725 118.700 0.044 0.000 2.235 62 N HA 0.159 4.877 4.740 -0.036 0.000 0.209 62 N C 0.977 176.422 175.510 -0.108 0.000 1.122 62 N CA 0.283 53.336 53.050 0.004 0.000 0.845 62 N CB 0.022 38.544 38.487 0.057 0.000 1.004 62 N HN 0.673 nan 8.380 nan 0.000 0.499 63 G N -0.459 108.280 108.800 -0.100 0.000 2.176 63 G HA2 -0.302 3.636 3.960 -0.036 0.000 0.253 63 G HA3 -0.302 3.636 3.960 -0.036 0.000 0.253 63 G C 0.538 175.234 174.900 -0.340 0.000 0.979 63 G CA 0.650 45.619 45.100 -0.219 0.000 0.641 63 G HN 0.549 nan 8.290 nan 0.000 0.530 64 H N -0.966 118.195 119.070 0.153 0.000 2.573 64 H HA 0.634 5.200 4.556 0.016 0.000 0.236 64 H C 1.278 176.749 175.328 0.239 0.000 0.907 64 H CA 1.321 57.506 56.048 0.229 0.000 1.058 64 H CB 0.781 30.610 29.762 0.111 0.000 1.417 64 H HN 1.044 nan 8.280 nan 0.000 0.425 65 A N 0.763 123.724 122.820 0.236 0.000 2.524 65 A HA 0.515 4.813 4.320 -0.036 0.000 0.303 65 A C -1.746 175.961 177.584 0.206 0.000 1.195 65 A CA -0.659 51.467 52.037 0.148 0.000 0.651 65 A CB 0.559 19.544 19.000 -0.026 0.000 1.323 65 A HN 0.096 nan 8.150 nan 0.000 0.479 66 F N 0.015 120.078 119.950 0.189 0.000 2.508 66 F HA 0.771 5.263 4.527 -0.058 0.000 0.325 66 F C -0.459 175.357 175.800 0.026 0.000 1.090 66 F CA -0.983 57.041 58.000 0.040 0.000 0.945 66 F CB 1.129 40.095 39.000 -0.057 0.000 1.156 66 F HN 0.532 nan 8.300 nan 0.000 0.463 67 N N 1.226 119.976 118.700 0.082 0.000 2.335 67 N HA 0.654 5.372 4.740 -0.036 0.000 0.304 67 N C -1.807 173.612 175.510 -0.153 0.000 1.135 67 N CA -1.138 51.886 53.050 -0.044 0.000 0.817 67 N CB 2.806 41.268 38.487 -0.042 0.000 1.294 67 N HN 0.425 nan 8.380 nan 0.000 0.497 68 V N 1.767 121.445 119.914 -0.394 0.000 2.357 68 V HA 0.221 4.320 4.120 -0.036 0.000 0.284 68 V C -0.236 175.698 176.094 -0.267 0.000 1.018 68 V CA -0.530 61.451 62.300 -0.531 0.000 0.841 68 V CB 0.992 32.138 31.823 -1.127 0.000 0.991 68 V HN 0.650 nan 8.190 nan 0.000 0.437 69 E N 3.938 124.038 120.200 -0.168 0.000 2.242 69 E HA 0.630 4.958 4.350 -0.036 0.000 0.275 69 E C -1.408 175.163 176.600 -0.047 0.000 1.002 69 E CA -0.430 55.962 56.400 -0.013 0.000 0.841 69 E CB 1.787 31.459 29.700 -0.045 0.000 1.109 69 E HN 0.466 nan 8.360 nan 0.000 0.394 70 F N 0.446 120.371 119.950 -0.041 0.000 2.561 70 F HA 0.160 4.664 4.527 -0.038 0.000 0.321 70 F C 0.109 175.915 175.800 0.011 0.000 1.065 70 F CA -1.227 56.773 58.000 0.001 0.000 0.934 70 F CB 1.366 40.365 39.000 -0.002 0.000 1.215 70 F HN 0.319 nan 8.300 nan 0.000 0.471 71 D N 1.590 122.115 120.400 0.209 0.000 2.346 71 D HA 0.070 4.688 4.640 -0.036 0.000 0.260 71 D C -0.186 176.221 176.300 0.177 0.000 1.252 71 D CA 0.006 54.093 54.000 0.145 0.000 0.895 71 D CB 0.287 41.148 40.800 0.101 0.000 1.097 71 D HN 0.493 nan 8.370 nan 0.000 0.489 72 D N 1.669 122.180 120.400 0.185 0.000 2.894 72 D HA -0.011 4.607 4.640 -0.036 0.000 0.273 72 D C 0.214 176.665 176.300 0.251 0.000 1.328 72 D CA -0.325 53.814 54.000 0.233 0.000 0.845 72 D CB -0.214 40.807 40.800 0.369 0.000 1.072 72 D HN 0.218 nan 8.370 nan 0.000 0.484 73 S N -1.331 114.471 115.700 0.170 0.000 2.556 73 S HA 0.128 4.577 4.470 -0.036 0.000 0.216 73 S C 0.734 175.407 174.600 0.123 0.000 0.970 73 S CA -0.195 58.098 58.200 0.155 0.000 0.912 73 S CB 0.405 63.670 63.200 0.107 0.000 0.790 73 S HN 0.269 nan 8.310 nan 0.000 0.504 74 Q N 0.205 120.064 119.800 0.099 0.000 2.511 74 Q HA 0.305 4.623 4.340 -0.036 0.000 0.289 74 Q C -1.929 174.097 176.000 0.043 0.000 1.021 74 Q CA -0.848 54.992 55.803 0.063 0.000 0.785 74 Q CB 1.405 30.175 28.738 0.053 0.000 1.472 74 Q HN 0.056 nan 8.270 nan 0.000 0.411 75 D N 1.945 122.355 120.400 0.017 0.000 2.498 75 D HA 0.074 4.692 4.640 -0.036 0.000 0.229 75 D C 0.216 176.532 176.300 0.026 0.000 1.188 75 D CA 0.509 54.509 54.000 -0.001 0.000 1.028 75 D CB 0.496 41.284 40.800 -0.020 0.000 1.087 75 D HN 0.284 nan 8.370 nan 0.000 0.510 76 K N 0.480 120.907 120.400 0.045 0.000 2.108 76 K HA 0.216 4.514 4.320 -0.036 0.000 0.204 76 K C 0.700 177.355 176.600 0.091 0.000 1.036 76 K CA 0.291 56.620 56.287 0.069 0.000 0.965 76 K CB 0.505 33.059 32.500 0.089 0.000 0.804 76 K HN 0.163 nan 8.250 nan 0.000 0.454 77 A N 2.151 125.021 122.820 0.082 0.000 2.277 77 A HA 0.481 4.780 4.320 -0.036 0.000 0.318 77 A C -0.391 177.304 177.584 0.185 0.000 1.339 77 A CA -0.644 51.487 52.037 0.156 0.000 0.875 77 A CB 0.423 19.358 19.000 -0.108 0.000 1.158 77 A HN 0.081 nan 8.150 nan 0.000 0.514 78 V N 0.802 120.850 119.914 0.222 0.000 3.074 78 V HA 0.799 4.897 4.120 -0.036 0.000 0.314 78 V C -0.586 175.588 176.094 0.133 0.000 1.117 78 V CA -1.055 61.344 62.300 0.165 0.000 1.014 78 V CB 1.885 33.733 31.823 0.043 0.000 1.057 78 V HN 0.739 nan 8.190 nan 0.000 0.438 79 L N 1.819 123.086 121.223 0.075 0.000 2.362 79 L HA 0.757 5.075 4.340 -0.036 0.000 0.275 79 L C -0.521 176.286 176.870 -0.105 0.000 0.998 79 L CA -0.439 54.323 54.840 -0.131 0.000 0.820 79 L CB 2.066 43.870 42.059 -0.425 0.000 1.270 79 L HN 0.939 nan 8.230 nan 0.000 0.415 80 K N 1.495 121.815 120.400 -0.132 0.000 2.318 80 K HA 0.856 5.154 4.320 -0.036 0.000 0.265 80 K C -0.176 176.343 176.600 -0.135 0.000 1.055 80 K CA -0.052 56.181 56.287 -0.090 0.000 0.896 80 K CB 1.498 33.968 32.500 -0.050 0.000 1.479 80 K HN 0.748 nan 8.250 nan 0.000 0.449 81 G N -0.206 108.536 108.800 -0.096 0.000 2.593 81 G HA2 0.163 4.102 3.960 -0.036 0.000 0.237 81 G HA3 0.163 4.102 3.960 -0.036 0.000 0.237 81 G C 0.541 175.365 174.900 -0.126 0.000 1.312 81 G CA -0.025 45.023 45.100 -0.087 0.000 0.896 81 G HN 1.424 nan 8.290 nan 0.000 0.574 82 G N -0.620 108.124 108.800 -0.093 0.000 2.596 82 G HA2 -0.046 3.892 3.960 -0.036 0.000 0.295 82 G HA3 -0.046 3.892 3.960 -0.036 0.000 0.295 82 G C -0.397 174.494 174.900 -0.014 0.000 1.240 82 G CA 1.613 46.647 45.100 -0.110 0.000 0.985 82 G HN 1.628 nan 8.290 nan 0.000 0.555 83 P HA 0.260 nan 4.420 nan 0.000 0.255 83 P C 0.431 177.691 177.300 -0.066 0.000 1.301 83 P CA 0.299 63.394 63.100 -0.010 0.000 0.817 83 P CB -0.170 31.548 31.700 0.030 0.000 1.259 84 L N -0.118 121.036 121.223 -0.114 0.000 2.352 84 L HA 0.494 4.812 4.340 -0.036 0.000 0.269 84 L C 0.346 177.218 176.870 0.004 0.000 1.034 84 L CA -0.600 54.181 54.840 -0.098 0.000 0.806 84 L CB 1.050 42.955 42.059 -0.256 0.000 1.244 84 L HN -0.240 nan 8.230 nan 0.000 0.447 85 D N 1.762 122.211 120.400 0.081 0.000 2.469 85 D HA 0.568 5.187 4.640 -0.036 0.000 0.251 85 D C -0.060 176.305 176.300 0.108 0.000 1.173 85 D CA 0.172 54.209 54.000 0.062 0.000 0.882 85 D CB 2.061 42.885 40.800 0.040 0.000 1.129 85 D HN 0.768 nan 8.370 nan 0.000 0.549 86 G N 1.250 110.097 108.800 0.078 0.000 2.357 86 G HA2 -0.041 3.898 3.960 -0.036 0.000 0.643 86 G HA3 -0.041 3.898 3.960 -0.036 0.000 0.643 86 G C -0.844 174.107 174.900 0.084 0.000 1.358 86 G CA -0.971 44.143 45.100 0.022 0.000 0.986 86 G HN 0.246 nan 8.290 nan 0.000 0.620 87 T N 1.032 115.559 114.554 -0.045 0.000 2.767 87 T HA 0.610 4.938 4.350 -0.036 0.000 0.284 87 T C -1.040 173.597 174.700 -0.106 0.000 0.973 87 T CA 0.074 62.165 62.100 -0.016 0.000 0.996 87 T CB 0.791 69.609 68.868 -0.083 0.000 0.927 87 T HN 0.413 nan 8.240 nan 0.000 0.456 88 Y N 2.205 122.406 120.300 -0.165 0.000 2.328 88 Y HA 0.463 4.990 4.550 -0.038 0.000 0.337 88 Y C 0.646 176.465 175.900 -0.135 0.000 0.966 88 Y CA -1.118 56.876 58.100 -0.177 0.000 1.136 88 Y CB 1.055 39.441 38.460 -0.122 0.000 1.170 88 Y HN 0.422 nan 8.280 nan 0.000 0.470 89 R N 3.439 123.777 120.500 -0.270 0.000 2.349 89 R HA 0.442 4.760 4.340 -0.036 0.000 0.299 89 R C -1.036 175.169 176.300 -0.159 0.000 1.027 89 R CA -0.985 54.954 56.100 -0.269 0.000 0.958 89 R CB 0.731 30.673 30.300 -0.598 0.000 1.047 89 R HN 0.704 nan 8.270 nan 0.000 0.468 90 L N 5.950 127.084 121.223 -0.149 0.000 2.410 90 L HA 0.137 4.455 4.340 -0.036 0.000 0.273 90 L C 0.392 177.177 176.870 -0.140 0.000 1.144 90 L CA 0.755 55.371 54.840 -0.373 0.000 0.863 90 L CB 0.745 42.421 42.059 -0.637 0.000 1.140 90 L HN 0.882 nan 8.230 nan 0.000 0.463 91 I N 2.821 123.362 120.570 -0.049 0.000 4.032 91 I HA 0.201 4.349 4.170 -0.036 0.000 0.313 91 I C -0.291 175.852 176.117 0.043 0.000 1.272 91 I CA 0.065 61.400 61.300 0.058 0.000 1.307 91 I CB 0.243 38.265 38.000 0.036 0.000 1.155 91 I HN 0.895 nan 8.210 nan 0.000 0.431 92 Q N 0.550 120.351 119.800 0.003 0.000 2.702 92 Q HA 0.374 4.692 4.340 -0.036 0.000 0.289 92 Q C -1.395 174.680 176.000 0.125 0.000 0.923 92 Q CA -0.849 55.010 55.803 0.094 0.000 0.787 92 Q CB 1.325 30.082 28.738 0.031 0.000 1.476 92 Q HN 0.143 nan 8.270 nan 0.000 0.402 93 F N -0.907 119.100 119.950 0.094 0.000 2.599 93 F HA 0.912 5.421 4.527 -0.030 0.000 0.311 93 F C -0.911 174.873 175.800 -0.028 0.000 1.076 93 F CA -0.553 57.423 58.000 -0.039 0.000 0.937 93 F CB 1.809 40.735 39.000 -0.122 0.000 1.282 93 F HN 0.903 nan 8.300 nan 0.000 0.460 94 H N -0.495 118.608 119.070 0.055 0.000 2.984 94 H HA 0.706 5.244 4.556 -0.030 0.000 0.277 94 H C -2.173 172.954 175.328 -0.336 0.000 1.502 94 H CA -1.207 54.745 56.048 -0.158 0.000 1.195 94 H CB 1.845 31.539 29.762 -0.113 0.000 1.866 94 H HN 0.673 nan 8.280 nan 0.000 0.594 95 F N -0.696 119.192 119.950 -0.104 0.000 2.662 95 F HA 0.491 4.992 4.527 -0.044 0.000 0.312 95 F C -0.287 175.451 175.800 -0.103 0.000 1.113 95 F CA -0.677 57.319 58.000 -0.006 0.000 0.951 95 F CB 2.058 41.153 39.000 0.159 0.000 1.344 95 F HN 0.448 nan 8.300 nan 0.000 0.462 96 H N -0.011 119.326 119.070 0.445 0.000 2.679 96 H HA 0.431 4.968 4.556 -0.031 0.000 0.360 96 H C -1.620 173.945 175.328 0.395 0.000 1.105 96 H CA -0.890 55.283 56.048 0.208 0.000 1.196 96 H CB 2.384 32.280 29.762 0.224 0.000 1.636 96 H HN 0.788 nan 8.280 nan 0.000 0.531 97 W N 1.326 122.883 121.300 0.429 0.000 3.025 97 W HA 0.663 5.289 4.660 -0.056 0.000 0.343 97 W C -0.835 175.905 176.519 0.369 0.000 1.246 97 W CA -1.318 56.245 57.345 0.363 0.000 1.178 97 W CB 0.440 30.153 29.460 0.421 0.000 1.463 97 W HN 0.708 nan 8.180 nan 0.000 0.578 98 G N -0.194 108.878 108.800 0.453 0.000 2.705 98 G HA2 0.444 4.382 3.960 -0.036 0.000 0.299 98 G HA3 0.444 4.382 3.960 -0.036 0.000 0.299 98 G C 0.196 175.326 174.900 0.384 0.000 1.315 98 G CA -0.430 44.904 45.100 0.389 0.000 1.045 98 G HN 0.910 nan 8.290 nan 0.000 0.517 99 S N -1.402 114.478 115.700 0.300 0.000 2.501 99 S HA 0.268 4.716 4.470 -0.036 0.000 0.220 99 S C 0.569 175.274 174.600 0.175 0.000 0.997 99 S CA 0.141 58.479 58.200 0.231 0.000 0.919 99 S CB -0.062 63.253 63.200 0.191 0.000 0.778 99 S HN 0.188 nan 8.310 nan 0.000 0.523 100 L N 1.567 122.887 121.223 0.162 0.000 2.309 100 L HA 0.534 4.852 4.340 -0.036 0.000 0.261 100 L C 0.231 177.156 176.870 0.091 0.000 1.021 100 L CA -0.436 54.468 54.840 0.106 0.000 0.823 100 L CB 1.146 43.256 42.059 0.085 0.000 1.366 100 L HN -0.053 nan 8.230 nan 0.000 0.423 101 D N 1.022 121.455 120.400 0.054 0.000 2.348 101 D HA -0.026 4.593 4.640 -0.036 0.000 0.216 101 D C 1.469 177.775 176.300 0.010 0.000 0.970 101 D CA 0.875 54.897 54.000 0.037 0.000 0.889 101 D CB 0.361 41.171 40.800 0.016 0.000 0.912 101 D HN 0.791 nan 8.370 nan 0.000 0.524 102 G N 0.250 109.046 108.800 -0.006 0.000 3.448 102 G HA2 0.134 4.072 3.960 -0.036 0.000 0.261 102 G HA3 0.134 4.072 3.960 -0.036 0.000 0.261 102 G C 0.171 175.016 174.900 -0.093 0.000 1.173 102 G CA -0.258 44.808 45.100 -0.057 0.000 0.835 102 G HN 0.281 nan 8.290 nan 0.000 0.534 103 Q N -2.953 116.795 119.800 -0.088 0.000 2.527 103 Q HA 0.594 4.912 4.340 -0.036 0.000 0.280 103 Q C 0.042 175.908 176.000 -0.224 0.000 0.977 103 Q CA -0.551 55.108 55.803 -0.241 0.000 0.837 103 Q CB 1.466 30.114 28.738 -0.151 0.000 1.454 103 Q HN 0.419 nan 8.270 nan 0.000 0.387 104 G N 0.793 109.245 108.800 -0.580 0.000 3.345 104 G HA2 -0.164 3.774 3.960 -0.036 0.000 0.199 104 G HA3 -0.164 3.774 3.960 -0.036 0.000 0.199 104 G C 0.070 174.857 174.900 -0.189 0.000 1.057 104 G CA 0.029 44.948 45.100 -0.302 0.000 0.865 104 G HN 1.184 nan 8.290 nan 0.000 0.449 105 S N 0.682 116.341 115.700 -0.068 0.000 2.579 105 S HA 0.518 4.967 4.470 -0.036 0.000 0.275 105 S C 0.872 175.486 174.600 0.025 0.000 1.345 105 S CA 0.729 59.032 58.200 0.173 0.000 1.031 105 S CB 1.881 65.354 63.200 0.455 0.000 0.892 105 S HN 0.417 nan 8.310 nan 0.000 0.529 106 E N 0.784 121.079 120.200 0.158 0.000 2.099 106 E HA 0.021 4.349 4.350 -0.036 0.000 0.191 106 E C -0.112 176.488 176.600 0.001 0.000 0.962 106 E CA 0.504 56.953 56.400 0.081 0.000 0.826 106 E CB -0.143 29.569 29.700 0.020 0.000 0.788 106 E HN 0.776 nan 8.360 nan 0.000 0.461 107 H N 0.845 120.006 119.070 0.152 0.000 2.629 107 H HA 0.125 4.659 4.556 -0.037 0.000 0.357 107 H C 0.080 175.562 175.328 0.256 0.000 1.121 107 H CA 0.377 56.520 56.048 0.158 0.000 1.406 107 H CB 0.962 30.836 29.762 0.187 0.000 1.456 107 H HN 0.007 nan 8.280 nan 0.000 0.579 108 T N -0.638 114.017 114.554 0.168 0.000 2.932 108 T HA 0.581 4.909 4.350 -0.036 0.000 0.289 108 T C -0.601 174.066 174.700 -0.056 0.000 1.039 108 T CA -1.027 61.080 62.100 0.013 0.000 1.024 108 T CB 1.304 70.134 68.868 -0.063 0.000 1.090 108 T HN 0.257 nan 8.240 nan 0.000 0.496 109 V N 2.582 122.409 119.914 -0.146 0.000 2.357 109 V HA 0.324 4.423 4.120 -0.036 0.000 0.284 109 V C -0.297 175.716 176.094 -0.136 0.000 1.018 109 V CA -0.423 61.777 62.300 -0.168 0.000 0.841 109 V CB 0.684 32.454 31.823 -0.089 0.000 0.991 109 V HN 1.119 nan 8.190 nan 0.000 0.437 110 D N 4.996 125.314 120.400 -0.136 0.000 2.708 110 D HA -0.177 4.442 4.640 -0.036 0.000 0.236 110 D C 1.079 177.331 176.300 -0.081 0.000 1.146 110 D CA 0.922 54.870 54.000 -0.087 0.000 0.662 110 D CB -0.406 40.363 40.800 -0.053 0.000 1.059 110 D HN 0.858 nan 8.370 nan 0.000 0.428 111 K N -2.665 117.680 120.400 -0.093 0.000 3.529 111 K HA -0.269 4.030 4.320 -0.036 0.000 0.313 111 K C 0.631 177.160 176.600 -0.117 0.000 1.316 111 K CA 1.401 57.636 56.287 -0.088 0.000 0.988 111 K CB -1.198 31.263 32.500 -0.065 0.000 1.252 111 K HN 0.569 nan 8.250 nan 0.000 0.438 112 K N 2.470 122.778 120.400 -0.153 0.000 2.368 112 K HA 0.117 4.415 4.320 -0.036 0.000 0.282 112 K C -0.362 176.066 176.600 -0.286 0.000 1.035 112 K CA 0.180 56.327 56.287 -0.233 0.000 0.973 112 K CB 0.539 32.864 32.500 -0.291 0.000 0.957 112 K HN -0.002 nan 8.250 nan 0.000 0.474 113 K N 3.217 123.433 120.400 -0.306 0.000 2.156 113 K HA 0.239 4.538 4.320 -0.036 0.000 0.254 113 K C -0.893 175.488 176.600 -0.364 0.000 0.950 113 K CA -0.730 55.398 56.287 -0.265 0.000 0.849 113 K CB 1.057 33.398 32.500 -0.264 0.000 1.100 113 K HN 0.382 nan 8.250 nan 0.000 0.434 114 Y N -0.330 119.871 120.300 -0.165 0.000 2.565 114 Y HA 0.252 4.780 4.550 -0.037 0.000 0.325 114 Y C 1.338 177.234 175.900 -0.008 0.000 1.221 114 Y CA -0.317 57.745 58.100 -0.064 0.000 1.316 114 Y CB 1.070 39.548 38.460 0.031 0.000 1.404 114 Y HN 0.746 nan 8.280 nan 0.000 0.527 115 A N 0.348 123.304 122.820 0.226 0.000 2.066 115 A HA 0.458 4.756 4.320 -0.036 0.000 0.218 115 A C 0.674 178.408 177.584 0.250 0.000 1.157 115 A CA 1.401 53.538 52.037 0.166 0.000 0.670 115 A CB -0.517 18.560 19.000 0.129 0.000 0.804 115 A HN 0.724 nan 8.150 nan 0.000 0.453 116 A N -1.518 121.500 122.820 0.330 0.000 2.564 116 A HA 0.662 4.960 4.320 -0.036 0.000 0.291 116 A C -1.071 176.768 177.584 0.425 0.000 1.102 116 A CA -0.214 52.081 52.037 0.431 0.000 0.660 116 A CB 0.691 20.011 19.000 0.534 0.000 1.283 116 A HN 0.227 nan 8.150 nan 0.000 0.430 117 E N -0.135 120.310 120.200 0.407 0.000 2.321 117 E HA 0.529 4.857 4.350 -0.036 0.000 0.278 117 E C -2.079 174.566 176.600 0.075 0.000 0.902 117 E CA -0.661 55.863 56.400 0.206 0.000 0.758 117 E CB 1.849 31.610 29.700 0.103 0.000 1.213 117 E HN 0.769 nan 8.360 nan 0.000 0.426 118 L N 4.530 125.728 121.223 -0.042 0.000 2.275 118 L HA 0.410 4.728 4.340 -0.036 0.000 0.288 118 L C -1.428 175.328 176.870 -0.191 0.000 1.046 118 L CA -0.088 54.566 54.840 -0.310 0.000 0.805 118 L CB 0.880 42.754 42.059 -0.309 0.000 1.193 118 L HN 0.624 nan 8.230 nan 0.000 0.426 119 H N 5.765 124.662 119.070 -0.288 0.000 2.685 119 H HA 0.426 4.959 4.556 -0.038 0.000 0.307 119 H C -0.981 174.219 175.328 -0.213 0.000 1.017 119 H CA -0.867 55.058 56.048 -0.204 0.000 1.237 119 H CB 1.099 30.713 29.762 -0.246 0.000 1.409 119 H HN 0.468 nan 8.280 nan 0.000 0.488 120 L N 4.654 125.898 121.223 0.035 0.000 2.268 120 L HA 0.197 4.515 4.340 -0.036 0.000 0.289 120 L C -0.269 176.619 176.870 0.031 0.000 1.064 120 L CA -0.526 54.324 54.840 0.016 0.000 0.824 120 L CB 0.803 42.898 42.059 0.059 0.000 1.202 120 L HN 0.378 nan 8.230 nan 0.000 0.433 121 V N 3.073 122.978 119.914 -0.015 0.000 2.461 121 V HA 0.286 4.385 4.120 -0.036 0.000 0.275 121 V C -0.227 175.872 176.094 0.008 0.000 1.047 121 V CA -0.490 61.856 62.300 0.077 0.000 0.955 121 V CB 0.579 32.504 31.823 0.169 0.000 0.988 121 V HN 0.626 nan 8.190 nan 0.000 0.471 122 H N 3.373 122.526 119.070 0.138 0.000 2.797 122 H HA 0.698 5.234 4.556 -0.035 0.000 0.372 122 H C -0.626 174.928 175.328 0.376 0.000 1.168 122 H CA -0.811 55.351 56.048 0.191 0.000 1.163 122 H CB 1.589 31.422 29.762 0.118 0.000 1.778 122 H HN 0.777 nan 8.280 nan 0.000 0.551 123 W N 0.583 122.109 121.300 0.375 0.000 2.936 123 W HA 0.434 5.073 4.660 -0.036 0.000 0.338 123 W C -0.929 175.589 176.519 -0.002 0.000 1.121 123 W CA -0.869 56.627 57.345 0.252 0.000 1.209 123 W CB 1.119 30.760 29.460 0.301 0.000 1.420 123 W HN 0.430 nan 8.180 nan 0.000 0.516 124 N N 2.819 121.429 118.700 -0.149 0.000 2.431 124 N HA 0.065 4.783 4.740 -0.036 0.000 0.265 124 N C 0.484 175.842 175.510 -0.253 0.000 1.184 124 N CA 0.478 53.117 53.050 -0.686 0.000 0.943 124 N CB 0.978 39.144 38.487 -0.535 0.000 1.080 124 N HN 0.508 nan 8.380 nan 0.000 0.477 128 Y N 1.327 121.671 120.300 0.074 0.000 2.471 128 Y HA 0.262 4.790 4.550 -0.036 0.000 0.286 128 Y C 1.633 177.613 175.900 0.133 0.000 1.188 128 Y CA 1.016 59.169 58.100 0.088 0.000 1.286 128 Y CB 0.682 39.183 38.460 0.068 0.000 1.072 128 Y HN 0.521 nan 8.280 nan 0.000 0.517 129 G N 0.633 109.630 108.800 0.328 0.000 2.779 129 G HA2 -0.369 3.570 3.960 -0.036 0.000 0.230 129 G HA3 -0.369 3.570 3.960 -0.036 0.000 0.230 129 G C -0.034 174.977 174.900 0.184 0.000 1.243 129 G CA 0.778 46.028 45.100 0.250 0.000 0.769 129 G HN 0.523 nan 8.290 nan 0.000 0.516 130 D N -1.999 118.358 120.400 -0.072 0.000 2.583 130 D HA 0.578 5.196 4.640 -0.036 0.000 0.248 130 D C 0.583 176.361 176.300 -0.871 0.000 1.209 130 D CA -0.398 53.287 54.000 -0.525 0.000 0.848 130 D CB 0.063 40.725 40.800 -0.230 0.000 1.431 130 D HN 0.220 nan 8.370 nan 0.000 0.436 131 F N 1.113 120.212 119.950 -1.419 0.000 2.120 131 F HA 0.005 4.511 4.527 -0.035 0.000 0.300 131 F C 2.156 177.695 175.800 -0.436 0.000 1.095 131 F CA 2.589 59.965 58.000 -1.040 0.000 1.249 131 F CB -0.474 38.013 39.000 -0.854 0.000 0.995 131 F HN 0.550 nan 8.300 nan 0.000 0.480 132 G N -0.091 108.516 108.800 -0.321 0.000 2.443 132 G HA2 -0.194 3.744 3.960 -0.036 0.000 0.219 132 G HA3 -0.194 3.744 3.960 -0.036 0.000 0.219 132 G C 1.754 176.492 174.900 -0.271 0.000 1.131 132 G CA 0.546 45.486 45.100 -0.267 0.000 0.775 132 G HN 0.191 nan 8.290 nan 0.000 0.547 133 K N 0.910 121.172 120.400 -0.230 0.000 2.076 133 K HA 0.187 4.486 4.320 -0.036 0.000 0.204 133 K C 2.842 179.271 176.600 -0.286 0.000 1.051 133 K CA 0.972 57.151 56.287 -0.181 0.000 0.949 133 K CB -0.801 31.663 32.500 -0.060 0.000 0.726 133 K HN 0.214 nan 8.250 nan 0.000 0.443 134 A N 1.621 124.286 122.820 -0.259 0.000 2.024 134 A HA -0.128 4.171 4.320 -0.036 0.000 0.220 134 A C 2.086 179.440 177.584 -0.382 0.000 1.164 134 A CA 1.830 53.690 52.037 -0.294 0.000 0.643 134 A CB -0.760 18.275 19.000 0.058 0.000 0.806 134 A HN 0.170 nan 8.150 nan 0.000 0.451 135 V N -3.063 116.589 119.914 -0.437 0.000 3.630 135 V HA 0.010 4.108 4.120 -0.036 0.000 0.273 135 V C 1.224 177.155 176.094 -0.273 0.000 1.248 135 V CA 1.298 63.378 62.300 -0.367 0.000 1.170 135 V CB -0.848 30.712 31.823 -0.437 0.000 0.899 135 V HN 0.601 nan 8.190 nan 0.000 0.457 136 Q N 0.004 119.628 119.800 -0.293 0.000 2.319 136 Q HA 0.272 4.591 4.340 -0.036 0.000 0.202 136 Q C 0.024 175.874 176.000 -0.250 0.000 0.896 136 Q CA 0.071 55.737 55.803 -0.227 0.000 0.942 136 Q CB 0.458 29.076 28.738 -0.201 0.000 1.083 136 Q HN 0.637 nan 8.270 nan 0.000 0.510 137 Q N 0.508 120.109 119.800 -0.331 0.000 2.342 137 Q HA 0.203 4.521 4.340 -0.036 0.000 0.267 137 Q C -1.930 173.977 176.000 -0.155 0.000 1.038 137 Q CA -2.053 53.558 55.803 -0.321 0.000 0.832 137 Q CB 1.672 29.967 28.738 -0.739 0.000 1.323 137 Q HN -0.063 nan 8.270 nan 0.000 0.448 138 P HA -0.166 nan 4.420 nan 0.000 0.220 138 P C 0.115 177.435 177.300 0.033 0.000 1.144 138 P CA 1.474 64.570 63.100 -0.006 0.000 0.800 138 P CB 0.414 32.123 31.700 0.015 0.000 0.772 139 D N -1.868 118.578 120.400 0.077 0.000 2.720 139 D HA 0.140 4.759 4.640 -0.036 0.000 0.285 139 D C 1.442 177.902 176.300 0.267 0.000 1.359 139 D CA -0.440 53.666 54.000 0.176 0.000 0.818 139 D CB -0.807 40.120 40.800 0.212 0.000 1.108 139 D HN 0.015 nan 8.370 nan 0.000 0.474 140 G N 0.281 109.147 108.800 0.111 0.000 2.464 140 G HA2 0.178 4.116 3.960 -0.036 0.000 0.217 140 G HA3 0.178 4.116 3.960 -0.036 0.000 0.217 140 G C 0.641 175.670 174.900 0.215 0.000 1.138 140 G CA 0.346 45.493 45.100 0.078 0.000 0.793 140 G HN 0.289 nan 8.290 nan 0.000 0.539 141 L N -0.390 120.967 121.223 0.224 0.000 2.371 141 L HA 0.756 5.074 4.340 -0.036 0.000 0.262 141 L C -0.691 176.267 176.870 0.147 0.000 1.006 141 L CA -1.183 53.814 54.840 0.261 0.000 0.818 141 L CB 2.528 44.642 42.059 0.092 0.000 1.354 141 L HN -0.004 nan 8.230 nan 0.000 0.415 142 A N 1.902 124.763 122.820 0.069 0.000 2.343 142 A HA 0.808 5.106 4.320 -0.036 0.000 0.308 142 A C -1.076 176.345 177.584 -0.271 0.000 1.092 142 A CA -0.497 51.339 52.037 -0.335 0.000 0.751 142 A CB 1.679 20.231 19.000 -0.747 0.000 1.203 142 A HN 0.357 nan 8.150 nan 0.000 0.452 143 V N 3.498 123.095 119.914 -0.528 0.000 2.448 143 V HA 0.403 4.502 4.120 -0.036 0.000 0.295 143 V C -0.212 175.662 176.094 -0.366 0.000 1.025 143 V CA -0.487 61.509 62.300 -0.506 0.000 0.859 143 V CB 1.618 32.757 31.823 -1.139 0.000 0.988 143 V HN 0.827 nan 8.190 nan 0.000 0.431 144 L N 4.222 125.393 121.223 -0.086 0.000 2.264 144 L HA 0.756 5.074 4.340 -0.036 0.000 0.289 144 L C 0.563 177.503 176.870 0.117 0.000 1.044 144 L CA -0.090 54.744 54.840 -0.009 0.000 0.807 144 L CB 1.125 43.196 42.059 0.019 0.000 1.192 144 L HN 0.819 nan 8.230 nan 0.000 0.425 145 G N 5.819 114.731 108.800 0.187 0.000 2.415 145 G HA2 0.688 4.627 3.960 -0.036 0.000 0.327 145 G HA3 0.688 4.627 3.960 -0.036 0.000 0.327 145 G C -0.994 173.862 174.900 -0.073 0.000 1.182 145 G CA -0.415 44.825 45.100 0.233 0.000 0.924 145 G HN 0.532 nan 8.290 nan 0.000 0.470 146 I N 1.241 121.725 120.570 -0.144 0.000 2.534 146 I HA 0.308 4.456 4.170 -0.036 0.000 0.288 146 I C -0.928 175.077 176.117 -0.187 0.000 1.077 146 I CA -0.642 60.560 61.300 -0.163 0.000 1.051 146 I CB 2.264 40.240 38.000 -0.040 0.000 1.234 146 I HN 0.254 nan 8.210 nan 0.000 0.425 147 F N 5.742 125.643 119.950 -0.082 0.000 2.389 147 F HA 0.417 4.922 4.527 -0.037 0.000 0.337 147 F C -0.063 175.670 175.800 -0.112 0.000 1.112 147 F CA -0.373 57.492 58.000 -0.225 0.000 1.192 147 F CB 0.696 39.180 39.000 -0.859 0.000 1.185 147 F HN 0.147 nan 8.300 nan 0.000 0.552 148 L N 3.299 124.664 121.223 0.237 0.000 2.333 148 L HA 0.431 4.749 4.340 -0.036 0.000 0.280 148 L C -0.451 176.585 176.870 0.276 0.000 1.004 148 L CA -0.712 54.264 54.840 0.227 0.000 0.820 148 L CB 1.691 43.904 42.059 0.257 0.000 1.247 148 L HN 0.561 nan 8.230 nan 0.000 0.416 149 K N 2.153 122.698 120.400 0.241 0.000 2.208 149 K HA 0.754 5.052 4.320 -0.036 0.000 0.247 149 K C -0.897 175.774 176.600 0.119 0.000 0.953 149 K CA -0.951 55.483 56.287 0.245 0.000 0.837 149 K CB 1.940 34.609 32.500 0.281 0.000 1.131 149 K HN 0.135 nan 8.250 nan 0.000 0.431 150 V N 1.824 121.782 119.914 0.074 0.000 2.572 150 V HA 0.389 4.487 4.120 -0.036 0.000 0.291 150 V C 0.687 176.797 176.094 0.025 0.000 1.039 150 V CA 0.996 63.310 62.300 0.025 0.000 1.055 150 V CB 0.505 32.332 31.823 0.006 0.000 0.969 150 V HN 1.095 nan 8.190 nan 0.000 0.482 151 G N 3.667 112.475 108.800 0.014 0.000 2.704 151 G HA2 0.303 4.241 3.960 -0.036 0.000 0.118 151 G HA3 0.303 4.241 3.960 -0.036 0.000 0.118 151 G C -0.433 174.471 174.900 0.007 0.000 1.197 151 G CA -0.001 45.109 45.100 0.016 0.000 1.152 151 G HN 0.606 nan 8.290 nan 0.000 0.571 152 S N 0.246 115.953 115.700 0.013 0.000 2.632 152 S HA 0.653 5.101 4.470 -0.036 0.000 0.267 152 S C 0.589 175.195 174.600 0.011 0.000 1.276 152 S CA 0.204 58.410 58.200 0.010 0.000 0.998 152 S CB 1.366 64.575 63.200 0.015 0.000 0.953 152 S HN 1.329 nan 8.310 nan 0.000 0.547 153 A N 1.044 123.869 122.820 0.010 0.000 2.407 153 A HA 0.458 4.756 4.320 -0.036 0.000 0.248 153 A C 0.098 177.701 177.584 0.032 0.000 1.082 153 A CA -0.249 51.795 52.037 0.012 0.000 0.785 153 A CB -0.012 18.994 19.000 0.011 0.000 1.020 153 A HN 0.577 nan 8.150 nan 0.000 0.489 154 K N 2.781 123.209 120.400 0.047 0.000 2.264 154 K HA 0.444 4.742 4.320 -0.036 0.000 0.277 154 K C -2.288 174.364 176.600 0.086 0.000 1.067 154 K CA -2.081 54.250 56.287 0.072 0.000 0.900 154 K CB 1.098 33.659 32.500 0.101 0.000 1.124 154 K HN 0.286 nan 8.250 nan 0.000 0.469 155 P HA -0.136 nan 4.420 nan 0.000 0.216 155 P C 0.863 178.234 177.300 0.119 0.000 1.153 155 P CA 1.319 64.466 63.100 0.079 0.000 0.858 155 P CB 0.251 31.984 31.700 0.055 0.000 0.789 156 G N -0.724 108.155 108.800 0.131 0.000 2.498 156 G HA2 -0.212 3.727 3.960 -0.036 0.000 0.219 156 G HA3 -0.212 3.727 3.960 -0.036 0.000 0.219 156 G C 1.341 176.456 174.900 0.358 0.000 1.119 156 G CA 0.259 45.471 45.100 0.187 0.000 0.766 156 G HN 0.232 nan 8.290 nan 0.000 0.552 157 L N -0.212 121.193 121.223 0.303 0.000 2.446 157 L HA 0.248 4.566 4.340 -0.036 0.000 0.219 157 L C 2.564 179.607 176.870 0.288 0.000 1.116 157 L CA 1.092 56.144 54.840 0.354 0.000 0.844 157 L CB -0.013 42.203 42.059 0.262 0.000 0.970 157 L HN 0.193 nan 8.230 nan 0.000 0.457 158 Q N 0.298 120.228 119.800 0.217 0.000 2.124 158 Q HA -0.261 4.058 4.340 -0.036 0.000 0.202 158 Q C 2.233 178.344 176.000 0.184 0.000 0.977 158 Q CA 1.852 57.748 55.803 0.155 0.000 0.850 158 Q CB -0.217 28.587 28.738 0.110 0.000 0.901 158 Q HN 0.471 nan 8.270 nan 0.000 0.429 159 K N -0.925 119.643 120.400 0.280 0.000 2.103 159 K HA -0.134 4.164 4.320 -0.036 0.000 0.207 159 K C 1.726 178.540 176.600 0.357 0.000 1.048 159 K CA 1.470 57.949 56.287 0.320 0.000 0.930 159 K CB 0.012 32.774 32.500 0.437 0.000 0.716 159 K HN 0.157 nan 8.250 nan 0.000 0.444 160 V N 0.393 120.490 119.914 0.305 0.000 2.379 160 V HA -0.196 3.902 4.120 -0.036 0.000 0.245 160 V C 2.278 178.307 176.094 -0.108 0.000 1.044 160 V CA 1.319 63.629 62.300 0.016 0.000 1.036 160 V CB -0.099 31.752 31.823 0.046 0.000 0.664 160 V HN 0.128 nan 8.190 nan 0.000 0.453 161 V N 0.367 120.284 119.914 0.005 0.000 2.343 161 V HA -0.263 3.835 4.120 -0.036 0.000 0.247 161 V C 2.295 178.352 176.094 -0.063 0.000 1.051 161 V CA 2.186 64.463 62.300 -0.039 0.000 1.036 161 V CB -0.686 31.149 31.823 0.020 0.000 0.654 161 V HN 0.575 nan 8.190 nan 0.000 0.451 162 D N -0.413 119.987 120.400 -0.000 0.000 2.144 162 D HA -0.130 4.489 4.640 -0.036 0.000 0.199 162 D C 2.020 178.301 176.300 -0.033 0.000 0.984 162 D CA 1.286 55.284 54.000 -0.002 0.000 0.834 162 D CB -0.247 40.577 40.800 0.041 0.000 0.955 162 D HN 0.362 nan 8.370 nan 0.000 0.465 163 V N 1.029 120.918 119.914 -0.042 0.000 3.217 163 V HA -0.068 4.030 4.120 -0.036 0.000 0.264 163 V C 2.104 178.085 176.094 -0.188 0.000 1.135 163 V CA 0.460 62.713 62.300 -0.079 0.000 1.142 163 V CB -0.361 31.446 31.823 -0.027 0.000 0.754 163 V HN 0.170 nan 8.190 nan 0.000 0.484 164 L N -0.509 120.558 121.223 -0.261 0.000 2.265 164 L HA -0.147 4.171 4.340 -0.036 0.000 0.215 164 L C 2.212 178.959 176.870 -0.206 0.000 1.117 164 L CA 1.428 56.066 54.840 -0.336 0.000 0.782 164 L CB -0.703 41.117 42.059 -0.399 0.000 0.914 164 L HN 0.369 nan 8.230 nan 0.000 0.441 165 D N -0.059 120.258 120.400 -0.139 0.000 2.178 165 D HA -0.143 4.475 4.640 -0.036 0.000 0.201 165 D C 2.232 178.483 176.300 -0.081 0.000 0.980 165 D CA 1.825 55.770 54.000 -0.092 0.000 0.842 165 D CB 0.138 40.900 40.800 -0.064 0.000 0.948 165 D HN 0.412 nan 8.370 nan 0.000 0.472 166 S N 0.303 115.951 115.700 -0.086 0.000 2.558 166 S HA -0.005 4.443 4.470 -0.036 0.000 0.217 166 S C 1.494 176.048 174.600 -0.078 0.000 0.975 166 S CA -0.231 57.928 58.200 -0.067 0.000 0.912 166 S CB -0.368 62.800 63.200 -0.053 0.000 0.776 166 S HN 0.398 nan 8.310 nan 0.000 0.526 167 I N -2.388 118.116 120.570 -0.110 0.000 3.283 167 I HA 0.504 4.652 4.170 -0.036 0.000 0.342 167 I C 1.054 177.119 176.117 -0.088 0.000 1.510 167 I CA -0.719 60.520 61.300 -0.101 0.000 1.006 167 I CB 0.487 38.404 38.000 -0.138 0.000 1.596 167 I HN -0.084 nan 8.210 nan 0.000 0.509 168 K N 1.565 121.923 120.400 -0.070 0.000 2.147 168 K HA -0.035 4.264 4.320 -0.036 0.000 0.205 168 K C 0.577 177.161 176.600 -0.026 0.000 1.049 168 K CA 1.751 58.006 56.287 -0.054 0.000 0.936 168 K CB 0.150 32.624 32.500 -0.043 0.000 0.722 168 K HN 0.710 nan 8.250 nan 0.000 0.446 169 T N -1.502 113.040 114.554 -0.020 0.000 2.942 169 T HA 0.244 4.572 4.350 -0.036 0.000 0.289 169 T C -0.654 174.043 174.700 -0.004 0.000 1.044 169 T CA -1.062 61.035 62.100 -0.004 0.000 1.023 169 T CB 2.071 70.936 68.868 -0.005 0.000 1.123 169 T HN 0.014 nan 8.240 nan 0.000 0.512 170 K N 0.446 120.847 120.400 0.001 0.000 2.437 170 K HA 0.303 4.601 4.320 -0.036 0.000 0.277 170 K C 1.358 177.944 176.600 -0.024 0.000 1.073 170 K CA 1.362 57.639 56.287 -0.016 0.000 1.105 170 K CB -0.904 31.575 32.500 -0.034 0.000 0.881 170 K HN 1.129 nan 8.250 nan 0.000 0.475 171 G N 3.176 111.961 108.800 -0.025 0.000 2.195 171 G HA2 -0.231 3.708 3.960 -0.036 0.000 0.224 171 G HA3 -0.231 3.708 3.960 -0.036 0.000 0.224 171 G C -0.280 174.606 174.900 -0.024 0.000 0.990 171 G CA -0.086 44.998 45.100 -0.026 0.000 0.639 171 G HN 0.581 nan 8.290 nan 0.000 0.514 172 K N 1.080 121.465 120.400 -0.025 0.000 2.154 172 K HA 0.596 4.894 4.320 -0.036 0.000 0.264 172 K C 0.196 176.774 176.600 -0.038 0.000 1.008 172 K CA 0.468 56.736 56.287 -0.031 0.000 0.937 172 K CB 1.316 33.794 32.500 -0.036 0.000 1.002 172 K HN 0.492 nan 8.250 nan 0.000 0.469 173 S N -0.309 115.367 115.700 -0.040 0.000 2.569 173 S HA 0.807 5.256 4.470 -0.036 0.000 0.280 173 S C -1.228 173.345 174.600 -0.044 0.000 1.111 173 S CA -1.111 57.061 58.200 -0.047 0.000 0.887 173 S CB 2.087 65.265 63.200 -0.037 0.000 1.095 173 S HN 0.670 nan 8.310 nan 0.000 0.476 174 A N 0.985 123.778 122.820 -0.046 0.000 2.475 174 A HA 0.723 5.022 4.320 -0.036 0.000 0.301 174 A C -1.114 176.480 177.584 0.017 0.000 1.059 174 A CA -0.843 51.185 52.037 -0.016 0.000 0.710 174 A CB 0.894 19.885 19.000 -0.015 0.000 1.288 174 A HN 0.803 nan 8.150 nan 0.000 0.408 175 D N 0.146 120.565 120.400 0.032 0.000 2.399 175 D HA 0.334 4.952 4.640 -0.036 0.000 0.241 175 D C -1.194 175.184 176.300 0.130 0.000 1.133 175 D CA 1.171 55.198 54.000 0.045 0.000 0.890 175 D CB 0.942 41.749 40.800 0.013 0.000 1.201 175 D HN 0.366 nan 8.370 nan 0.000 0.432 176 F N 1.304 121.196 119.950 -0.096 0.000 2.706 176 F HA 0.040 4.551 4.527 -0.026 0.000 0.365 176 F C -0.062 175.681 175.800 -0.096 0.000 1.469 176 F CA -0.476 57.463 58.000 -0.101 0.000 1.110 176 F CB 0.267 39.171 39.000 -0.161 0.000 1.893 176 F HN 0.101 nan 8.300 nan 0.000 0.573 177 T N -1.487 112.953 114.554 -0.190 0.000 2.849 177 T HA 0.302 4.630 4.350 -0.036 0.000 0.284 177 T C 0.575 175.148 174.700 -0.212 0.000 1.004 177 T CA 0.171 62.172 62.100 -0.165 0.000 1.021 177 T CB 0.986 69.796 68.868 -0.097 0.000 1.013 177 T HN 0.504 nan 8.240 nan 0.000 0.527 178 N N -1.631 116.995 118.700 -0.123 0.000 2.741 178 N HA -0.186 4.532 4.740 -0.036 0.000 0.250 178 N C -0.876 174.590 175.510 -0.073 0.000 1.115 178 N CA 0.545 53.545 53.050 -0.083 0.000 0.724 178 N CB -1.917 36.520 38.487 -0.084 0.000 1.090 178 N HN 0.637 nan 8.380 nan 0.000 0.558 179 F N 1.648 121.472 119.950 -0.210 0.000 2.427 179 F HA 0.339 4.849 4.527 -0.028 0.000 0.352 179 F C 0.433 176.305 175.800 0.121 0.000 1.100 179 F CA -0.943 57.008 58.000 -0.081 0.000 1.191 179 F CB 0.710 39.714 39.000 0.007 0.000 1.128 179 F HN -0.028 nan 8.300 nan 0.000 0.533 180 D N 7.931 127.957 120.400 -0.623 0.000 2.317 180 D HA 0.328 4.947 4.640 -0.036 0.000 0.234 180 D C -1.963 174.038 176.300 -0.498 0.000 1.112 180 D CA -2.445 51.344 54.000 -0.353 0.000 0.840 180 D CB 1.841 42.505 40.800 -0.227 0.000 1.078 180 D HN 0.246 nan 8.370 nan 0.000 0.486 181 P HA 0.011 nan 4.420 nan 0.000 0.223 181 P C 1.074 178.432 177.300 0.097 0.000 1.151 181 P CA 0.550 63.717 63.100 0.112 0.000 0.787 181 P CB 0.310 32.007 31.700 -0.005 0.000 0.788 182 R N -0.466 120.100 120.500 0.110 0.000 2.200 182 R HA -0.039 4.279 4.340 -0.036 0.000 0.234 182 R C 2.201 178.524 176.300 0.037 0.000 1.127 182 R CA 1.349 57.510 56.100 0.101 0.000 0.989 182 R CB -1.068 29.272 30.300 0.067 0.000 0.869 182 R HN 0.239 nan 8.270 nan 0.000 0.459 183 G N -0.139 108.654 108.800 -0.011 0.000 2.920 183 G HA2 -0.036 3.903 3.960 -0.036 0.000 0.208 183 G HA3 -0.036 3.903 3.960 -0.036 0.000 0.208 183 G C 1.081 176.025 174.900 0.073 0.000 1.159 183 G CA -0.064 45.044 45.100 0.012 0.000 0.784 183 G HN 0.167 nan 8.290 nan 0.000 0.535 184 L N 0.143 121.418 121.223 0.086 0.000 2.640 184 L HA 0.387 4.705 4.340 -0.036 0.000 0.230 184 L C 0.481 177.390 176.870 0.065 0.000 1.123 184 L CA -0.125 54.776 54.840 0.103 0.000 0.900 184 L CB 0.115 42.211 42.059 0.062 0.000 1.146 184 L HN 0.069 nan 8.230 nan 0.000 0.484 185 L N 1.559 122.813 121.223 0.052 0.000 2.375 185 L HA 0.366 4.685 4.340 -0.036 0.000 0.271 185 L C -1.802 175.079 176.870 0.019 0.000 1.107 185 L CA -1.760 53.097 54.840 0.029 0.000 0.806 185 L CB 0.679 42.747 42.059 0.014 0.000 1.146 185 L HN -0.141 nan 8.230 nan 0.000 0.447 186 P HA 0.107 nan 4.420 nan 0.000 0.275 186 P C -0.110 177.180 177.300 -0.016 0.000 1.266 186 P CA -0.366 62.733 63.100 -0.001 0.000 0.793 186 P CB 0.966 32.661 31.700 -0.008 0.000 1.074 187 E N -0.625 119.563 120.200 -0.021 0.000 2.106 187 E HA -0.053 4.275 4.350 -0.036 0.000 0.192 187 E C 0.863 177.437 176.600 -0.044 0.000 0.984 187 E CA 0.944 57.327 56.400 -0.028 0.000 0.806 187 E CB -0.118 29.566 29.700 -0.026 0.000 0.750 187 E HN 0.318 nan 8.360 nan 0.000 0.458 188 S N 0.074 115.738 115.700 -0.061 0.000 2.554 188 S HA 0.270 4.718 4.470 -0.036 0.000 0.278 188 S C 0.346 174.897 174.600 -0.081 0.000 1.242 188 S CA -0.545 57.604 58.200 -0.084 0.000 1.051 188 S CB 0.673 63.795 63.200 -0.129 0.000 0.986 188 S HN 0.130 nan 8.310 nan 0.000 0.502 189 L N 3.080 124.264 121.223 -0.064 0.000 2.872 189 L HA 0.313 4.631 4.340 -0.036 0.000 0.245 189 L C -0.188 176.704 176.870 0.036 0.000 1.211 189 L CA -0.297 54.526 54.840 -0.028 0.000 1.013 189 L CB -0.010 42.032 42.059 -0.028 0.000 1.326 189 L HN 0.539 nan 8.230 nan 0.000 0.525 190 D N 1.039 121.376 120.400 -0.105 0.000 2.423 190 D HA 0.237 4.855 4.640 -0.036 0.000 0.238 190 D C -0.386 175.811 176.300 -0.172 0.000 1.142 190 D CA 0.718 54.586 54.000 -0.220 0.000 0.884 190 D CB 0.792 41.205 40.800 -0.644 0.000 1.199 190 D HN 0.132 nan 8.370 nan 0.000 0.438 191 Y N -1.915 118.286 120.300 -0.165 0.000 2.705 191 Y HA 0.645 5.174 4.550 -0.036 0.000 0.332 191 Y C -1.650 174.270 175.900 0.032 0.000 1.221 191 Y CA -1.411 56.633 58.100 -0.094 0.000 1.059 191 Y CB 1.182 39.644 38.460 0.003 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.807 122.377 121.300 0.449 0.000 2.819 192 W HA 0.616 5.254 4.660 -0.037 0.000 0.337 192 W C -0.928 175.845 176.519 0.423 0.000 1.077 192 W CA -0.770 56.782 57.345 0.344 0.000 1.226 192 W CB 2.353 31.989 29.460 0.294 0.000 1.419 192 W HN 0.751 nan 8.180 nan 0.000 0.502 193 T N 2.640 117.553 114.554 0.599 0.000 2.900 193 T HA 0.735 5.063 4.350 -0.036 0.000 0.303 193 T C -1.661 173.309 174.700 0.450 0.000 1.142 193 T CA -0.175 62.196 62.100 0.452 0.000 1.007 193 T CB 1.663 70.746 68.868 0.359 0.000 1.156 193 T HN 0.350 nan 8.240 nan 0.000 0.490 194 Y N 1.311 121.746 120.300 0.224 0.000 2.677 194 Y HA 0.765 5.293 4.550 -0.037 0.000 0.334 194 Y C -3.314 172.709 175.900 0.205 0.000 1.196 194 Y CA -2.347 55.861 58.100 0.180 0.000 1.059 194 Y CB 0.606 39.158 38.460 0.154 0.000 1.315 194 Y HN 0.430 nan 8.280 nan 0.000 0.455 195 P HA 0.579 nan 4.420 nan 0.000 0.290 195 P C -0.561 176.823 177.300 0.140 0.000 1.276 195 P CA 0.198 63.322 63.100 0.039 0.000 0.808 195 P CB 2.120 33.873 31.700 0.089 0.000 0.966 196 G N 1.360 110.238 108.800 0.131 0.000 2.846 196 G HA2 0.624 4.562 3.960 -0.036 0.000 0.299 196 G HA3 0.624 4.562 3.960 -0.036 0.000 0.299 196 G C -0.977 174.080 174.900 0.260 0.000 1.242 196 G CA -0.478 44.805 45.100 0.304 0.000 0.800 196 G HN 0.602 nan 8.290 nan 0.000 0.538 197 S N -1.346 114.556 115.700 0.337 0.000 2.751 197 S HA 0.758 5.207 4.470 -0.036 0.000 0.310 197 S C -0.096 174.699 174.600 0.326 0.000 1.128 197 S CA -0.791 57.550 58.200 0.236 0.000 0.931 197 S CB 1.037 64.328 63.200 0.152 0.000 1.177 197 S HN 0.625 nan 8.310 nan 0.000 0.530 198 L N 1.170 122.486 121.223 0.155 0.000 2.483 198 L HA 0.248 4.566 4.340 -0.036 0.000 0.275 198 L C 1.608 178.587 176.870 0.181 0.000 1.220 198 L CA -0.047 54.885 54.840 0.152 0.000 0.833 198 L CB 0.225 42.288 42.059 0.006 0.000 1.102 198 L HN 1.070 nan 8.230 nan 0.000 0.490 199 T N -3.972 110.723 114.554 0.235 0.000 3.105 199 T HA 0.099 4.427 4.350 -0.036 0.000 0.253 199 T C 0.483 175.267 174.700 0.140 0.000 1.047 199 T CA 0.050 62.280 62.100 0.217 0.000 0.944 199 T CB -0.251 68.764 68.868 0.246 0.000 1.016 199 T HN 0.738 nan 8.240 nan 0.000 0.544 200 T N -0.891 113.596 114.554 -0.113 0.000 2.924 200 T HA 0.641 4.969 4.350 -0.036 0.000 0.291 200 T C -3.287 170.786 174.700 -1.044 0.000 1.045 200 T CA -2.535 59.162 62.100 -0.671 0.000 1.015 200 T CB 1.578 70.179 68.868 -0.445 0.000 1.103 200 T HN -0.234 nan 8.240 nan 0.000 0.496 201 P HA 0.064 nan 4.420 nan 0.000 0.264 201 P C -1.672 174.969 177.300 -1.098 0.000 1.173 201 P CA -0.812 61.186 63.100 -1.835 0.000 0.761 201 P CB 0.126 30.193 31.700 -2.722 0.000 0.794 202 P HA 0.057 nan 4.420 nan 0.000 0.249 202 P C 0.249 177.237 177.300 -0.521 0.000 1.241 202 P CA 0.328 62.926 63.100 -0.837 0.000 0.781 202 P CB -0.080 31.431 31.700 -0.316 0.000 1.088 203 L N -3.083 117.873 121.223 -0.444 0.000 4.232 203 L HA -0.216 4.102 4.340 -0.036 0.000 0.415 203 L C 0.404 177.231 176.870 -0.073 0.000 1.168 203 L CA 0.045 54.762 54.840 -0.204 0.000 0.966 203 L CB -2.328 39.641 42.059 -0.149 0.000 2.052 203 L HN 0.067 nan 8.230 nan 0.000 0.887 204 L N 0.777 121.948 121.223 -0.087 0.000 2.559 204 L HA -0.045 4.273 4.340 -0.036 0.000 0.282 204 L C 1.220 178.084 176.870 -0.010 0.000 1.232 204 L CA 0.674 55.486 54.840 -0.047 0.000 0.885 204 L CB 0.032 42.043 42.059 -0.079 0.000 1.131 204 L HN 0.145 nan 8.230 nan 0.000 0.498 205 E N 2.243 122.446 120.200 0.005 0.000 2.201 205 E HA 0.131 4.459 4.350 -0.036 0.000 0.272 205 E C -0.072 176.533 176.600 0.008 0.000 1.228 205 E CA -0.304 56.114 56.400 0.031 0.000 1.305 205 E CB 0.241 29.968 29.700 0.045 0.000 1.381 205 E HN 0.668 nan 8.360 nan 0.000 0.475 206 C N 0.642 119.934 119.300 -0.013 0.000 3.228 206 C HA 0.194 4.633 4.460 -0.036 0.000 0.290 206 C C 0.769 175.739 174.990 -0.034 0.000 1.301 206 C CA -0.421 58.573 59.018 -0.039 0.000 1.703 206 C CB -0.008 27.683 27.740 -0.081 0.000 2.141 206 C HN 0.260 nan 8.230 nan 0.000 0.656 207 V N 1.685 121.567 119.914 -0.053 0.000 2.435 207 V HA 0.360 4.458 4.120 -0.036 0.000 0.290 207 V C 0.071 176.047 176.094 -0.197 0.000 1.030 207 V CA 0.224 62.416 62.300 -0.179 0.000 0.881 207 V CB 1.582 33.191 31.823 -0.356 0.000 0.983 207 V HN 0.274 nan 8.190 nan 0.000 0.445 208 T N 4.511 118.919 114.554 -0.244 0.000 2.728 208 T HA 0.292 4.620 4.350 -0.036 0.000 0.296 208 T C -0.553 173.927 174.700 -0.367 0.000 0.940 208 T CA 0.010 61.967 62.100 -0.238 0.000 1.013 208 T CB 0.119 68.860 68.868 -0.211 0.000 0.912 208 T HN 0.585 nan 8.240 nan 0.000 0.484 209 W N 3.967 125.034 121.300 -0.388 0.000 2.322 209 W HA 0.539 5.175 4.660 -0.040 0.000 0.307 209 W C -0.064 176.323 176.519 -0.220 0.000 1.220 209 W CA -0.745 56.383 57.345 -0.362 0.000 1.210 209 W CB 0.586 29.669 29.460 -0.629 0.000 1.223 209 W HN 0.452 nan 8.180 nan 0.000 0.511 210 I N 5.304 125.939 120.570 0.107 0.000 2.420 210 I HA 0.211 4.359 4.170 -0.036 0.000 0.282 210 I C -0.672 175.543 176.117 0.164 0.000 1.019 210 I CA -0.891 60.444 61.300 0.059 0.000 1.130 210 I CB 0.770 38.630 38.000 -0.233 0.000 1.262 210 I HN -0.083 nan 8.210 nan 0.000 0.454 211 V N 7.068 127.149 119.914 0.278 0.000 2.394 211 V HA 0.408 4.506 4.120 -0.036 0.000 0.282 211 V C 0.284 176.562 176.094 0.307 0.000 1.031 211 V CA -0.546 61.880 62.300 0.211 0.000 0.881 211 V CB 1.876 33.807 31.823 0.181 0.000 0.982 211 V HN 0.492 nan 8.190 nan 0.000 0.451 212 L N 4.347 125.657 121.223 0.145 0.000 2.350 212 L HA 0.412 4.731 4.340 -0.036 0.000 0.275 212 L C 1.597 178.527 176.870 0.100 0.000 1.099 212 L CA -0.301 54.587 54.840 0.081 0.000 0.808 212 L CB 0.939 43.002 42.059 0.006 0.000 1.149 212 L HN 0.684 nan 8.230 nan 0.000 0.442 213 K N 2.028 122.293 120.400 -0.225 0.000 2.002 213 K HA -0.107 4.191 4.320 -0.036 0.000 0.209 213 K C 0.621 177.166 176.600 -0.091 0.000 1.048 213 K CA 1.136 57.166 56.287 -0.428 0.000 0.930 213 K CB 0.170 32.032 32.500 -1.062 0.000 0.714 213 K HN 0.645 nan 8.250 nan 0.000 0.438 214 E N 2.501 122.626 120.200 -0.124 0.000 2.257 214 E HA 0.118 4.446 4.350 -0.036 0.000 0.278 214 E C -2.308 174.304 176.600 0.021 0.000 1.049 214 E CA -2.240 54.131 56.400 -0.049 0.000 0.876 214 E CB 0.969 30.619 29.700 -0.083 0.000 1.035 214 E HN 0.183 nan 8.360 nan 0.000 0.419 215 P HA 0.152 nan 4.420 nan 0.000 0.276 215 P C -0.243 177.090 177.300 0.056 0.000 1.252 215 P CA -0.273 62.852 63.100 0.042 0.000 0.802 215 P CB 0.767 32.457 31.700 -0.018 0.000 1.035 216 I N -1.620 118.994 120.570 0.073 0.000 2.566 216 I HA 0.545 4.693 4.170 -0.036 0.000 0.303 216 I C 0.080 176.255 176.117 0.097 0.000 0.983 216 I CA -0.859 60.489 61.300 0.080 0.000 1.235 216 I CB 1.596 39.653 38.000 0.094 0.000 1.386 216 I HN 0.235 nan 8.210 nan 0.000 0.494 217 S N 3.989 119.739 115.700 0.082 0.000 2.565 217 S HA 0.826 5.274 4.470 -0.036 0.000 0.290 217 S C -0.248 174.388 174.600 0.060 0.000 1.150 217 S CA -0.641 57.606 58.200 0.078 0.000 1.058 217 S CB 1.772 65.010 63.200 0.062 0.000 1.032 217 S HN 0.886 nan 8.310 nan 0.000 0.510 218 V N -0.932 119.003 119.914 0.036 0.000 2.962 218 V HA 0.853 4.951 4.120 -0.036 0.000 0.313 218 V C 0.159 176.233 176.094 -0.033 0.000 1.099 218 V CA -0.920 61.377 62.300 -0.004 0.000 0.971 218 V CB 1.199 32.992 31.823 -0.050 0.000 1.028 218 V HN 1.153 nan 8.190 nan 0.000 0.430 219 S N 1.704 117.377 115.700 -0.046 0.000 2.589 219 S HA 0.174 4.623 4.470 -0.036 0.000 0.265 219 S C 1.377 175.926 174.600 -0.084 0.000 1.342 219 S CA 0.186 58.356 58.200 -0.050 0.000 1.005 219 S CB 0.971 64.147 63.200 -0.041 0.000 0.909 219 S HN 1.872 nan 8.310 nan 0.000 0.555 220 S N 0.423 116.083 115.700 -0.066 0.000 2.447 220 S HA -0.117 4.332 4.470 -0.036 0.000 0.233 220 S C 1.271 175.808 174.600 -0.105 0.000 1.006 220 S CA 0.992 59.144 58.200 -0.081 0.000 0.957 220 S CB -0.647 62.525 63.200 -0.047 0.000 0.773 220 S HN 0.769 nan 8.310 nan 0.000 0.507 221 E N 1.881 122.027 120.200 -0.090 0.000 2.072 221 E HA -0.059 4.269 4.350 -0.036 0.000 0.191 221 E C 2.394 178.911 176.600 -0.138 0.000 0.985 221 E CA 1.314 57.659 56.400 -0.091 0.000 0.801 221 E CB -0.404 29.259 29.700 -0.060 0.000 0.750 221 E HN 0.668 nan 8.360 nan 0.000 0.452 222 Q N -0.026 119.676 119.800 -0.163 0.000 2.030 222 Q HA -0.135 4.184 4.340 -0.036 0.000 0.204 222 Q C 2.289 177.996 176.000 -0.488 0.000 0.986 222 Q CA 1.528 57.190 55.803 -0.236 0.000 0.843 222 Q CB -0.378 28.243 28.738 -0.195 0.000 0.904 222 Q HN 0.175 nan 8.270 nan 0.000 0.420 223 V N 0.963 120.526 119.914 -0.585 0.000 2.759 223 V HA -0.183 3.915 4.120 -0.036 0.000 0.256 223 V C 2.026 177.817 176.094 -0.505 0.000 1.080 223 V CA 0.916 62.684 62.300 -0.886 0.000 1.101 223 V CB -0.275 31.211 31.823 -0.562 0.000 0.698 223 V HN 0.334 nan 8.190 nan 0.000 0.477 224 L N -0.422 120.639 121.223 -0.270 0.000 2.042 224 L HA -0.244 4.074 4.340 -0.036 0.000 0.210 224 L C 2.561 179.362 176.870 -0.116 0.000 1.076 224 L CA 2.001 56.757 54.840 -0.139 0.000 0.749 224 L CB -0.322 41.681 42.059 -0.093 0.000 0.893 224 L HN 0.281 nan 8.230 nan 0.000 0.432 225 K N -1.202 119.115 120.400 -0.138 0.000 2.211 225 K HA -0.139 4.159 4.320 -0.036 0.000 0.203 225 K C 1.942 178.501 176.600 -0.068 0.000 1.050 225 K CA 0.973 57.207 56.287 -0.089 0.000 0.945 225 K CB -0.100 32.350 32.500 -0.084 0.000 0.732 225 K HN 0.083 nan 8.250 nan 0.000 0.451 226 F N 1.526 121.212 119.950 -0.439 0.000 2.095 226 F HA -0.148 4.364 4.527 -0.026 0.000 0.298 226 F C 1.995 177.492 175.800 -0.506 0.000 1.104 226 F CA 1.261 58.794 58.000 -0.778 0.000 1.232 226 F CB -0.660 37.445 39.000 -1.492 0.000 0.987 226 F HN -0.040 nan 8.300 nan 0.000 0.475 227 R N 0.148 120.612 120.500 -0.059 0.000 2.285 227 R HA -0.103 4.215 4.340 -0.036 0.000 0.213 227 R C 1.715 178.071 176.300 0.094 0.000 1.068 227 R CA 0.723 56.919 56.100 0.161 0.000 1.004 227 R CB -0.274 30.111 30.300 0.142 0.000 0.873 227 R HN 0.297 nan 8.270 nan 0.000 0.467 228 K N -0.010 120.401 120.400 0.019 0.000 2.426 228 K HA 0.052 4.350 4.320 -0.036 0.000 0.193 228 K C 0.269 176.865 176.600 -0.006 0.000 1.028 228 K CA -0.059 56.229 56.287 0.002 0.000 1.047 228 K CB 0.220 32.706 32.500 -0.024 0.000 0.821 228 K HN -0.064 nan 8.250 nan 0.000 0.513 229 L N 1.477 122.704 121.223 0.006 0.000 2.473 229 L HA 0.005 4.323 4.340 -0.036 0.000 0.265 229 L C 0.085 176.942 176.870 -0.022 0.000 1.243 229 L CA 0.760 55.604 54.840 0.006 0.000 0.822 229 L CB 0.019 42.131 42.059 0.089 0.000 1.101 229 L HN 0.139 nan 8.230 nan 0.000 0.507 230 N N 0.214 118.899 118.700 -0.025 0.000 2.238 230 N HA 0.259 4.977 4.740 -0.036 0.000 0.302 230 N C 0.099 175.613 175.510 0.007 0.000 1.072 230 N CA -0.641 52.389 53.050 -0.033 0.000 0.792 230 N CB 1.511 40.005 38.487 0.011 0.000 1.425 230 N HN 0.290 nan 8.380 nan 0.000 0.478 231 F N 0.520 120.492 119.950 0.037 0.000 2.259 231 F HA -0.035 4.445 4.527 -0.078 0.000 0.298 231 F C 1.573 177.339 175.800 -0.056 0.000 1.088 231 F CA 0.323 58.311 58.000 -0.019 0.000 1.358 231 F CB -0.278 38.717 39.000 -0.009 0.000 1.040 231 F HN 0.493 nan 8.300 nan 0.000 0.505 232 N N 0.673 119.471 118.700 0.164 0.000 2.483 232 N HA 0.215 4.934 4.740 -0.036 0.000 0.269 232 N C 0.463 175.992 175.510 0.031 0.000 1.209 232 N CA 0.156 53.249 53.050 0.072 0.000 0.969 232 N CB 0.951 39.477 38.487 0.065 0.000 1.173 232 N HN 0.086 nan 8.380 nan 0.000 0.475 233 G N -0.409 108.395 108.800 0.007 0.000 2.599 233 G HA2 0.216 4.154 3.960 -0.036 0.000 0.264 233 G HA3 0.216 4.154 3.960 -0.036 0.000 0.264 233 G C -0.190 174.711 174.900 0.001 0.000 1.200 233 G CA -0.593 44.505 45.100 -0.004 0.000 0.896 233 G HN 0.815 nan 8.290 nan 0.000 0.536 234 E N -0.982 119.216 120.200 -0.003 0.000 2.373 234 E HA 0.438 4.766 4.350 -0.036 0.000 0.267 234 E C 1.080 177.679 176.600 -0.001 0.000 1.032 234 E CA -0.016 56.383 56.400 -0.002 0.000 0.889 234 E CB 0.772 30.469 29.700 -0.006 0.000 0.984 234 E HN 1.244 nan 8.360 nan 0.000 0.425 235 G N 2.425 111.226 108.800 0.002 0.000 2.299 235 G HA2 -0.315 3.624 3.960 -0.036 0.000 0.237 235 G HA3 -0.315 3.624 3.960 -0.036 0.000 0.237 235 G C 0.022 174.925 174.900 0.006 0.000 1.027 235 G CA 0.292 45.393 45.100 0.002 0.000 0.619 235 G HN 0.628 nan 8.290 nan 0.000 0.513 236 E N 1.592 121.796 120.200 0.008 0.000 2.345 236 E HA 0.450 4.779 4.350 -0.036 0.000 0.259 236 E C -2.260 174.352 176.600 0.020 0.000 1.117 236 E CA -1.795 54.612 56.400 0.012 0.000 0.913 236 E CB 0.539 30.246 29.700 0.012 0.000 1.057 236 E HN 0.155 nan 8.360 nan 0.000 0.432 237 P HA -0.100 nan 4.420 nan 0.000 0.265 237 P C -0.815 176.512 177.300 0.044 0.000 1.187 237 P CA 0.423 63.542 63.100 0.031 0.000 0.766 237 P CB 0.377 32.096 31.700 0.032 0.000 0.820 238 E N 2.254 122.479 120.200 0.043 0.000 2.290 238 E HA 0.072 4.400 4.350 -0.036 0.000 0.277 238 E C -0.557 176.087 176.600 0.074 0.000 1.035 238 E CA -0.225 56.205 56.400 0.051 0.000 0.873 238 E CB 0.358 30.080 29.700 0.036 0.000 1.029 238 E HN 0.335 nan 8.360 nan 0.000 0.419 239 E N 5.339 125.601 120.200 0.104 0.000 2.255 239 E HA 0.208 4.536 4.350 -0.036 0.000 0.256 239 E C -0.825 175.851 176.600 0.127 0.000 0.887 239 E CA -0.599 55.899 56.400 0.163 0.000 0.782 239 E CB 0.889 30.727 29.700 0.230 0.000 1.214 239 E HN 0.569 nan 8.360 nan 0.000 0.417 240 L N 4.131 125.391 121.223 0.062 0.000 2.490 240 L HA 0.166 4.484 4.340 -0.036 0.000 0.274 240 L C 0.735 177.401 176.870 -0.340 0.000 1.201 240 L CA 0.395 55.204 54.840 -0.051 0.000 0.869 240 L CB 0.426 42.497 42.059 0.020 0.000 1.123 240 L HN 0.561 nan 8.230 nan 0.000 0.484 241 M N 5.976 125.266 119.600 -0.517 0.000 2.319 241 M HA 0.396 4.855 4.480 -0.036 0.000 0.343 241 M C -0.855 175.294 176.300 -0.252 0.000 1.364 241 M CA -0.408 54.244 55.300 -1.079 0.000 1.292 241 M CB 0.122 32.326 32.600 -0.660 0.000 1.432 241 M HN 0.468 nan 8.290 nan 0.000 0.448 242 V N 1.187 120.952 119.914 -0.247 0.000 3.114 242 V HA 0.559 4.657 4.120 -0.036 0.000 0.308 242 V C -0.542 175.549 176.094 -0.003 0.000 1.168 242 V CA -0.965 61.345 62.300 0.016 0.000 1.015 242 V CB 1.901 33.827 31.823 0.173 0.000 1.050 242 V HN 0.765 nan 8.190 nan 0.000 0.433 243 D N 2.452 122.872 120.400 0.032 0.000 2.697 243 D HA -0.153 4.466 4.640 -0.036 0.000 0.238 243 D C 0.209 176.269 176.300 -0.401 0.000 1.152 243 D CA 1.471 55.490 54.000 0.031 0.000 0.666 243 D CB -0.953 39.872 40.800 0.042 0.000 1.037 243 D HN 1.062 nan 8.370 nan 0.000 0.423 244 N N 0.374 118.796 118.700 -0.463 0.000 2.920 244 N HA 0.107 4.825 4.740 -0.036 0.000 0.310 244 N C -0.206 174.899 175.510 -0.675 0.000 1.384 244 N CA -0.650 51.720 53.050 -1.133 0.000 1.083 244 N CB -0.353 37.731 38.487 -0.671 0.000 1.389 244 N HN 0.440 nan 8.380 nan 0.000 0.521 245 W N -0.551 120.565 121.300 -0.306 0.000 2.864 245 W HA 0.549 5.187 4.660 -0.037 0.000 0.343 245 W C -0.515 176.137 176.519 0.223 0.000 1.109 245 W CA -1.009 56.371 57.345 0.059 0.000 1.192 245 W CB 0.872 30.362 29.460 0.051 0.000 1.426 245 W HN -0.137 nan 8.180 nan 0.000 0.529 246 R N 3.446 124.220 120.500 0.456 0.000 2.428 246 R HA 0.413 4.731 4.340 -0.036 0.000 0.294 246 R C -2.134 174.353 176.300 0.312 0.000 1.000 246 R CA -1.589 54.677 56.100 0.276 0.000 0.960 246 R CB 1.564 32.048 30.300 0.306 0.000 1.076 246 R HN 0.174 nan 8.270 nan 0.000 0.475 247 P HA 0.046 nan 4.420 nan 0.000 0.272 247 P C -0.919 176.436 177.300 0.091 0.000 1.230 247 P CA -0.234 63.006 63.100 0.234 0.000 0.788 247 P CB 0.659 32.443 31.700 0.140 0.000 0.949 248 A N 2.571 125.422 122.820 0.051 0.000 2.511 248 A HA 0.118 4.416 4.320 -0.036 0.000 0.242 248 A C 0.526 178.091 177.584 -0.032 0.000 1.069 248 A CA 0.086 52.105 52.037 -0.030 0.000 0.763 248 A CB -0.351 18.620 19.000 -0.048 0.000 1.001 248 A HN 0.454 nan 8.150 nan 0.000 0.498 249 Q N 1.693 121.463 119.800 -0.050 0.000 2.215 249 Q HA 0.452 4.771 4.340 -0.036 0.000 0.256 249 Q C -2.376 173.598 176.000 -0.042 0.000 0.972 249 Q CA -2.112 53.673 55.803 -0.029 0.000 0.889 249 Q CB 0.665 29.402 28.738 -0.002 0.000 1.281 249 Q HN 0.620 nan 8.270 nan 0.000 0.456 250 P HA -0.035 nan 4.420 nan 0.000 0.267 250 P C 0.468 177.750 177.300 -0.029 0.000 1.205 250 P CA -0.098 62.984 63.100 -0.031 0.000 0.765 250 P CB 0.780 32.468 31.700 -0.020 0.000 0.828 251 L N 4.535 125.730 121.223 -0.047 0.000 2.217 251 L HA -0.089 4.229 4.340 -0.036 0.000 0.211 251 L C 1.010 177.876 176.870 -0.005 0.000 1.107 251 L CA 1.095 55.906 54.840 -0.048 0.000 0.783 251 L CB -1.262 40.748 42.059 -0.082 0.000 0.919 251 L HN 0.515 nan 8.230 nan 0.000 0.442 252 K N 1.051 121.448 120.400 -0.005 0.000 4.489 252 K HA -0.327 3.971 4.320 -0.036 0.000 0.276 252 K C 0.105 176.717 176.600 0.020 0.000 0.763 252 K CA 0.915 57.206 56.287 0.007 0.000 0.735 252 K CB -2.037 30.470 32.500 0.010 0.000 1.902 252 K HN 0.550 nan 8.250 nan 0.000 0.411 253 N N 0.409 119.120 118.700 0.019 0.000 2.862 253 N HA -0.125 4.593 4.740 -0.036 0.000 0.246 253 N C -1.244 174.293 175.510 0.044 0.000 1.111 253 N CA 1.061 54.127 53.050 0.028 0.000 0.688 253 N CB -0.277 38.227 38.487 0.028 0.000 1.018 253 N HN 0.760 nan 8.380 nan 0.000 0.556 254 R N 0.081 120.609 120.500 0.046 0.000 2.771 254 R HA 0.437 4.755 4.340 -0.036 0.000 0.274 254 R C -0.530 175.802 176.300 0.053 0.000 0.987 254 R CA -0.695 55.450 56.100 0.074 0.000 0.908 254 R CB 1.901 32.268 30.300 0.112 0.000 1.213 254 R HN 0.143 nan 8.270 nan 0.000 0.468 255 Q N 1.998 121.844 119.800 0.076 0.000 2.353 255 Q HA 0.467 4.786 4.340 -0.036 0.000 0.268 255 Q C -1.436 174.626 176.000 0.104 0.000 1.045 255 Q CA -0.474 55.367 55.803 0.063 0.000 0.811 255 Q CB 1.598 30.370 28.738 0.057 0.000 1.305 255 Q HN 0.548 nan 8.270 nan 0.000 0.447 256 I N 3.550 124.167 120.570 0.078 0.000 2.331 256 I HA 0.347 4.495 4.170 -0.036 0.000 0.292 256 I C -0.233 175.974 176.117 0.149 0.000 0.998 256 I CA -0.505 60.876 61.300 0.135 0.000 1.267 256 I CB 1.336 39.346 38.000 0.017 0.000 1.386 256 I HN 0.472 nan 8.210 nan 0.000 0.476 257 K N 5.213 125.728 120.400 0.193 0.000 2.130 257 K HA 0.785 5.083 4.320 -0.036 0.000 0.268 257 K C -0.575 176.132 176.600 0.178 0.000 0.983 257 K CA -0.643 55.723 56.287 0.132 0.000 0.893 257 K CB 1.798 34.353 32.500 0.093 0.000 1.066 257 K HN 0.650 nan 8.250 nan 0.000 0.450 258 A N 0.890 123.737 122.820 0.046 0.000 2.330 258 A HA 0.288 4.586 4.320 -0.036 0.000 0.327 258 A C 0.551 178.000 177.584 -0.224 0.000 1.155 258 A CA -0.735 51.227 52.037 -0.124 0.000 0.803 258 A CB 0.944 19.714 19.000 -0.383 0.000 1.208 258 A HN 0.766 nan 8.150 nan 0.000 0.477 259 S N 0.655 116.150 115.700 -0.341 0.000 2.603 259 S HA 0.345 4.794 4.470 -0.036 0.000 0.220 259 S C 0.162 174.832 174.600 0.117 0.000 0.967 259 S CA 0.358 58.393 58.200 -0.276 0.000 0.920 259 S CB -0.911 61.803 63.200 -0.810 0.000 0.773 259 S HN 1.175 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.951 119.950 0.002 0.000 2.286 260 F HA 0.000 4.505 4.527 -0.036 0.000 0.279 260 F CA 0.000 57.939 58.000 -0.102 0.000 1.383 260 F CB 0.000 38.874 39.000 -0.209 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574