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 1khd_1_B DATA FIRST_RESID 12 DATA SEQUENCE THQPILEKLF KSQSMTQEES HQLFAAIVRG ELEDSQLAAA LISMKMRGER DATA SEQUENCE PEEIAGAASA LLADAQPFPR PDYDFADIVG TGGDGTNSIN ISTASAFVAA DATA SEQUENCE SCGAKVAKHG NRXXXXXLAG SCDLLQAFGI RLDMSAEDSR QALDDLNVCF DATA SEQUENCE LFAPQYHTGF RHAMPVRQQL KTRTIFNVLG PLINPARPPK ALIGVYSPEL DATA SEQUENCE VLPIAQALKV LGYKNAAVVH GGGMDEVAIH TPTQVAELNN GEIESYQLSP DATA SEQUENCE QDFGLQSYSL NALQGGTPEE NRDILARLLQ GKGDAAHARQ VAANVALLLK DATA SEQUENCE LFGQDNLRHN AQLALETIRS GTAFERVTAL AAR 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.487 174.700 -0.355 0.000 1.109 12 T CA 0.000 61.943 62.100 -0.261 0.000 1.349 12 T CB 0.000 68.793 68.868 -0.126 0.000 0.612 13 H N 2.466 121.515 119.070 -0.034 0.000 2.488 13 H HA 0.145 4.701 4.556 -0.000 0.000 0.294 13 H C 1.801 177.089 175.328 -0.066 0.000 1.088 13 H CA -0.096 55.925 56.048 -0.045 0.000 1.086 13 H CB 1.173 30.905 29.762 -0.050 0.000 1.569 13 H HN 0.752 nan 8.280 nan 0.000 0.548 14 Q N 1.830 121.635 119.800 0.008 0.000 2.112 14 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 14 Q C -0.884 175.089 176.000 -0.045 0.000 0.987 14 Q CA 1.640 57.433 55.803 -0.016 0.000 0.858 14 Q CB -0.721 28.013 28.738 -0.006 0.000 0.905 14 Q HN 0.296 nan 8.270 nan 0.000 0.420 15 P HA -0.157 nan 4.420 nan 0.000 0.216 15 P C 0.922 178.185 177.300 -0.062 0.000 1.153 15 P CA 1.392 64.474 63.100 -0.030 0.000 0.858 15 P CB -0.097 31.600 31.700 -0.004 0.000 0.789 16 I N -1.695 118.847 120.570 -0.047 0.000 2.252 16 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 16 I C 2.252 178.245 176.117 -0.207 0.000 1.102 16 I CA 1.183 62.432 61.300 -0.085 0.000 1.385 16 I CB -0.557 37.412 38.000 -0.052 0.000 1.064 16 I HN -0.080 nan 8.210 nan 0.000 0.414 17 L N 0.254 121.308 121.223 -0.281 0.000 2.017 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 17 L C 2.663 178.909 176.870 -1.039 0.000 1.073 17 L CA 1.278 55.737 54.840 -0.635 0.000 0.745 17 L CB -0.642 41.119 42.059 -0.498 0.000 0.894 17 L HN 0.251 nan 8.230 nan 0.000 0.432 18 E N 0.229 120.115 120.200 -0.524 0.000 2.110 18 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 18 E C 2.049 178.546 176.600 -0.172 0.000 0.988 18 E CA 1.083 57.324 56.400 -0.264 0.000 0.804 18 E CB -0.117 29.555 29.700 -0.045 0.000 0.745 18 E HN 0.424 nan 8.360 nan 0.000 0.458 19 K N 0.860 121.158 120.400 -0.170 0.000 2.057 19 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 19 K C 2.326 178.877 176.600 -0.082 0.000 1.050 19 K CA 0.602 56.837 56.287 -0.085 0.000 0.935 19 K CB -0.044 32.416 32.500 -0.067 0.000 0.715 19 K HN 0.044 nan 8.250 nan 0.000 0.439 20 L N 0.265 121.379 121.223 -0.181 0.000 2.046 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 20 L C 2.152 179.066 176.870 0.072 0.000 1.077 20 L CA 0.984 55.767 54.840 -0.095 0.000 0.747 20 L CB -0.447 41.511 42.059 -0.167 0.000 0.896 20 L HN 0.160 nan 8.230 nan 0.000 0.432 21 F N 0.379 120.337 119.950 0.013 0.000 2.408 21 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 21 F C 1.981 177.787 175.800 0.009 0.000 1.090 21 F CA 0.804 58.810 58.000 0.010 0.000 1.427 21 F CB -0.840 38.165 39.000 0.008 0.000 1.070 21 F HN 0.048 nan 8.300 nan 0.000 0.549 22 K N -0.360 120.139 120.400 0.166 0.000 2.410 22 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 22 K C 0.560 177.202 176.600 0.070 0.000 1.023 22 K CA 0.285 56.631 56.287 0.098 0.000 1.149 22 K CB 0.024 32.562 32.500 0.064 0.000 0.859 22 K HN -0.039 nan 8.250 nan 0.000 0.514 23 S N 1.475 117.224 115.700 0.081 0.000 3.641 23 S HA -0.182 4.288 4.470 -0.000 0.000 0.346 23 S C -0.402 174.219 174.600 0.035 0.000 1.074 23 S CA 0.751 58.985 58.200 0.057 0.000 1.026 23 S CB -1.256 61.972 63.200 0.048 0.000 0.908 23 S HN 0.486 nan 8.310 nan 0.000 0.479 24 Q N 1.107 120.924 119.800 0.027 0.000 2.282 24 Q HA 0.558 4.898 4.340 -0.000 0.000 0.260 24 Q C 0.242 176.246 176.000 0.006 0.000 0.964 24 Q CA -0.453 55.358 55.803 0.012 0.000 0.880 24 Q CB 1.690 30.431 28.738 0.006 0.000 1.286 24 Q HN 0.517 nan 8.270 nan 0.000 0.445 25 S N 2.158 117.860 115.700 0.003 0.000 2.601 25 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 25 S C 0.077 174.675 174.600 -0.004 0.000 1.305 25 S CA -0.687 57.513 58.200 0.000 0.000 1.022 25 S CB 0.723 63.922 63.200 -0.003 0.000 0.940 25 S HN 0.507 nan 8.310 nan 0.000 0.525 26 M N 2.598 122.196 119.600 -0.003 0.000 2.342 26 M HA 0.305 4.785 4.480 -0.000 0.000 0.332 26 M C 0.865 177.162 176.300 -0.004 0.000 1.166 26 M CA -0.676 54.622 55.300 -0.003 0.000 1.086 26 M CB 1.399 34.003 32.600 0.008 0.000 1.541 26 M HN 0.946 nan 8.290 nan 0.000 0.462 27 T N -1.887 112.665 114.554 -0.003 0.000 2.754 27 T HA 0.071 4.421 4.350 -0.000 0.000 0.286 27 T C 0.796 175.496 174.700 -0.000 0.000 0.997 27 T CA -0.547 61.550 62.100 -0.004 0.000 0.982 27 T CB 0.923 69.789 68.868 -0.004 0.000 1.027 27 T HN 0.820 nan 8.240 nan 0.000 0.529 28 Q N 0.019 119.818 119.800 -0.002 0.000 2.084 28 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 28 Q C 2.096 178.118 176.000 0.036 0.000 0.978 28 Q CA 1.731 57.538 55.803 0.007 0.000 0.844 28 Q CB -0.132 28.609 28.738 0.004 0.000 0.898 28 Q HN 0.829 nan 8.270 nan 0.000 0.426 29 E N 0.271 120.481 120.200 0.017 0.000 2.077 29 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 29 E C 1.950 178.570 176.600 0.034 0.000 0.989 29 E CA 1.287 57.692 56.400 0.009 0.000 0.800 29 E CB -0.000 29.685 29.700 -0.024 0.000 0.746 29 E HN 0.503 nan 8.360 nan 0.000 0.452 30 E N 0.580 120.792 120.200 0.020 0.000 2.077 30 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 30 E C 2.179 178.797 176.600 0.030 0.000 0.989 30 E CA 1.003 57.409 56.400 0.011 0.000 0.800 30 E CB -0.099 29.602 29.700 0.002 0.000 0.746 30 E HN 0.004 nan 8.360 nan 0.000 0.452 31 S N -0.179 115.556 115.700 0.059 0.000 2.368 31 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 31 S C 1.930 176.632 174.600 0.169 0.000 1.030 31 S CA 1.582 59.849 58.200 0.112 0.000 0.999 31 S CB -0.240 62.975 63.200 0.025 0.000 0.844 31 S HN 0.413 nan 8.310 nan 0.000 0.459 32 H N 0.363 119.444 119.070 0.018 0.000 2.321 32 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 32 H C 2.367 177.702 175.328 0.012 0.000 1.087 32 H CA 2.053 58.115 56.048 0.023 0.000 1.319 32 H CB -0.100 29.662 29.762 -0.000 0.000 1.379 32 H HN 0.473 nan 8.280 nan 0.000 0.501 33 Q N -0.251 119.649 119.800 0.166 0.000 2.084 33 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 33 Q C 2.395 178.224 176.000 -0.285 0.000 0.978 33 Q CA 1.444 57.222 55.803 -0.041 0.000 0.844 33 Q CB -0.095 28.564 28.738 -0.132 0.000 0.898 33 Q HN 0.419 nan 8.270 nan 0.000 0.426 34 L N -0.333 120.752 121.223 -0.230 0.000 2.027 34 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 34 L C 1.816 178.553 176.870 -0.222 0.000 1.074 34 L CA 1.714 56.383 54.840 -0.285 0.000 0.745 34 L CB -0.402 41.554 42.059 -0.171 0.000 0.898 34 L HN 0.068 nan 8.230 nan 0.000 0.433 35 F N -0.235 119.637 119.950 -0.131 0.000 2.407 35 F HA 0.012 4.538 4.527 -0.000 0.000 0.299 35 F C 2.409 178.166 175.800 -0.071 0.000 1.097 35 F CA 0.853 58.793 58.000 -0.101 0.000 1.422 35 F CB -0.950 37.960 39.000 -0.150 0.000 1.067 35 F HN 0.197 nan 8.300 nan 0.000 0.539 36 A N -0.006 122.845 122.820 0.051 0.000 1.898 36 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 36 A C 2.437 180.040 177.584 0.031 0.000 1.181 36 A CA 1.636 53.703 52.037 0.051 0.000 0.620 36 A CB -1.145 17.918 19.000 0.105 0.000 0.819 36 A HN 0.279 nan 8.150 nan 0.000 0.442 37 A N -0.091 122.723 122.820 -0.010 0.000 1.898 37 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 37 A C 2.107 179.651 177.584 -0.066 0.000 1.181 37 A CA 1.371 53.408 52.037 -0.001 0.000 0.620 37 A CB -0.559 18.481 19.000 0.066 0.000 0.819 37 A HN 0.485 nan 8.150 nan 0.000 0.442 38 I N 0.404 120.908 120.570 -0.110 0.000 2.179 38 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 38 I C 2.356 178.435 176.117 -0.062 0.000 1.088 38 I CA 1.742 62.970 61.300 -0.121 0.000 1.357 38 I CB -0.293 37.581 38.000 -0.211 0.000 1.051 38 I HN 0.327 nan 8.210 nan 0.000 0.409 39 V N -1.618 118.322 119.914 0.042 0.000 3.305 39 V HA -0.044 4.076 4.120 -0.000 0.000 0.269 39 V C 1.906 178.021 176.094 0.034 0.000 1.157 39 V CA 1.072 63.453 62.300 0.134 0.000 1.157 39 V CB -0.874 31.083 31.823 0.224 0.000 0.772 39 V HN 0.334 nan 8.190 nan 0.000 0.498 40 R N 0.670 121.101 120.500 -0.116 0.000 2.362 40 R HA 0.387 4.727 4.340 -0.000 0.000 0.227 40 R C 1.622 177.659 176.300 -0.439 0.000 0.905 40 R CA 0.519 56.527 56.100 -0.152 0.000 1.067 40 R CB 0.405 30.682 30.300 -0.038 0.000 1.078 40 R HN 0.681 nan 8.270 nan 0.000 0.516 41 G N 1.662 110.015 108.800 -0.744 0.000 2.160 41 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 41 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 41 G C 0.441 175.183 174.900 -0.264 0.000 1.008 41 G CA 0.484 45.141 45.100 -0.739 0.000 0.724 41 G HN 0.458 nan 8.290 nan 0.000 0.514 42 E N -1.235 118.863 120.200 -0.171 0.000 2.358 42 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 42 E C 0.800 177.367 176.600 -0.056 0.000 1.010 42 E CA 0.167 56.519 56.400 -0.079 0.000 0.856 42 E CB 0.260 29.940 29.700 -0.034 0.000 0.795 42 E HN 0.443 nan 8.360 nan 0.000 0.504 43 L N 1.903 123.084 121.223 -0.070 0.000 2.325 43 L HA 0.116 4.456 4.340 -0.000 0.000 0.279 43 L C 0.516 177.364 176.870 -0.036 0.000 1.054 43 L CA -0.116 54.697 54.840 -0.045 0.000 0.804 43 L CB 1.094 43.119 42.059 -0.056 0.000 1.200 43 L HN -0.131 nan 8.230 nan 0.000 0.436 44 E N 1.446 121.635 120.200 -0.018 0.000 2.371 44 E HA 0.037 4.387 4.350 -0.000 0.000 0.257 44 E C 0.294 176.888 176.600 -0.010 0.000 1.134 44 E CA -0.354 56.040 56.400 -0.010 0.000 0.919 44 E CB 0.617 30.315 29.700 -0.003 0.000 1.025 44 E HN 0.484 nan 8.360 nan 0.000 0.438 45 D N 0.638 121.033 120.400 -0.008 0.000 2.133 45 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 45 D C 1.843 178.142 176.300 -0.003 0.000 0.997 45 D CA 1.974 55.968 54.000 -0.010 0.000 0.840 45 D CB -0.241 40.552 40.800 -0.010 0.000 0.947 45 D HN 0.440 nan 8.370 nan 0.000 0.452 46 S N 0.610 116.312 115.700 0.002 0.000 2.359 46 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 46 S C 1.959 176.575 174.600 0.027 0.000 1.035 46 S CA 1.078 59.283 58.200 0.009 0.000 1.018 46 S CB -0.587 62.617 63.200 0.007 0.000 0.876 46 S HN 0.323 nan 8.310 nan 0.000 0.448 47 Q N 0.394 120.212 119.800 0.031 0.000 2.119 47 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 47 Q C 2.275 178.297 176.000 0.036 0.000 0.972 47 Q CA 1.222 57.056 55.803 0.052 0.000 0.847 47 Q CB -0.391 28.366 28.738 0.032 0.000 0.903 47 Q HN 0.503 nan 8.270 nan 0.000 0.433 48 L N 0.771 121.996 121.223 0.004 0.000 2.027 48 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 48 L C 2.161 179.046 176.870 0.025 0.000 1.074 48 L CA 2.076 56.909 54.840 -0.011 0.000 0.745 48 L CB -0.917 41.125 42.059 -0.028 0.000 0.898 48 L HN 0.116 nan 8.230 nan 0.000 0.433 49 A N -0.359 122.478 122.820 0.028 0.000 1.902 49 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 49 A C 2.460 180.083 177.584 0.065 0.000 1.181 49 A CA 1.906 53.966 52.037 0.039 0.000 0.623 49 A CB -1.198 17.813 19.000 0.019 0.000 0.818 49 A HN 0.593 nan 8.150 nan 0.000 0.443 50 A N -0.211 122.660 122.820 0.085 0.000 1.902 50 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 50 A C 2.495 180.230 177.584 0.252 0.000 1.181 50 A CA 2.157 54.289 52.037 0.157 0.000 0.623 50 A CB -0.954 18.181 19.000 0.224 0.000 0.818 50 A HN 1.042 nan 8.150 nan 0.000 0.443 51 A N -0.812 122.104 122.820 0.161 0.000 1.898 51 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 51 A C 1.978 179.623 177.584 0.102 0.000 1.181 51 A CA 1.559 53.652 52.037 0.093 0.000 0.620 51 A CB -0.484 18.488 19.000 -0.047 0.000 0.819 51 A HN 0.372 nan 8.150 nan 0.000 0.442 52 L N -0.014 121.270 121.223 0.102 0.000 2.046 52 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 52 L C 2.313 179.253 176.870 0.116 0.000 1.077 52 L CA 1.273 56.192 54.840 0.132 0.000 0.747 52 L CB -0.748 41.401 42.059 0.151 0.000 0.896 52 L HN 0.301 nan 8.230 nan 0.000 0.432 53 I N -0.721 119.910 120.570 0.102 0.000 2.353 53 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 53 I C 2.587 178.761 176.117 0.094 0.000 1.119 53 I CA 1.470 62.820 61.300 0.083 0.000 1.417 53 I CB -1.276 36.758 38.000 0.057 0.000 1.078 53 I HN 0.367 nan 8.210 nan 0.000 0.421 54 S N 0.618 116.400 115.700 0.137 0.000 2.383 54 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 54 S C 2.014 176.683 174.600 0.114 0.000 1.026 54 S CA 0.944 59.240 58.200 0.160 0.000 0.981 54 S CB -0.468 62.911 63.200 0.299 0.000 0.818 54 S HN 0.355 nan 8.310 nan 0.000 0.472 55 M N 1.401 121.065 119.600 0.106 0.000 2.156 55 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 55 M C 2.565 178.906 176.300 0.068 0.000 1.067 55 M CA 1.493 56.843 55.300 0.084 0.000 1.131 55 M CB -0.357 32.304 32.600 0.102 0.000 1.368 55 M HN 0.368 nan 8.290 nan 0.000 0.416 56 K N 0.964 121.410 120.400 0.076 0.000 2.032 56 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 56 K C 1.858 178.490 176.600 0.053 0.000 1.048 56 K CA 1.599 57.926 56.287 0.066 0.000 0.927 56 K CB -0.072 32.472 32.500 0.072 0.000 0.712 56 K HN 0.264 nan 8.250 nan 0.000 0.441 57 M N 0.132 119.764 119.600 0.053 0.000 2.159 57 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 57 M C 2.454 178.776 176.300 0.037 0.000 1.063 57 M CA 1.584 56.910 55.300 0.042 0.000 1.110 57 M CB -0.158 32.468 32.600 0.043 0.000 1.374 57 M HN 0.187 nan 8.290 nan 0.000 0.411 58 R N 0.417 120.941 120.500 0.041 0.000 2.075 58 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 58 R C 0.047 176.360 176.300 0.021 0.000 1.114 58 R CA 1.204 57.323 56.100 0.032 0.000 0.972 58 R CB 0.260 30.581 30.300 0.036 0.000 0.869 58 R HN 0.378 nan 8.270 nan 0.000 0.437 59 G N 1.649 110.462 108.800 0.022 0.000 3.435 59 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.683 59 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.683 59 G C -1.502 173.398 174.900 0.001 0.000 1.189 59 G CA -0.658 44.447 45.100 0.009 0.000 1.069 59 G HN 0.299 nan 8.290 nan 0.000 0.508 60 E N 1.758 121.954 120.200 -0.006 0.000 2.384 60 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 60 E C 1.134 177.710 176.600 -0.040 0.000 1.012 60 E CA 0.123 56.509 56.400 -0.023 0.000 0.901 60 E CB 0.739 30.416 29.700 -0.039 0.000 0.967 60 E HN 0.591 nan 8.360 nan 0.000 0.435 61 R N 3.810 124.285 120.500 -0.042 0.000 2.532 61 R HA 0.183 4.523 4.340 -0.000 0.000 0.272 61 R C -1.652 174.610 176.300 -0.064 0.000 1.032 61 R CA -1.783 54.290 56.100 -0.046 0.000 1.089 61 R CB 0.221 30.500 30.300 -0.034 0.000 1.098 61 R HN 0.372 nan 8.270 nan 0.000 0.526 62 P HA -0.242 nan 4.420 nan 0.000 0.215 62 P C 0.890 178.146 177.300 -0.073 0.000 1.153 62 P CA 1.308 64.365 63.100 -0.073 0.000 0.853 62 P CB 0.158 31.821 31.700 -0.062 0.000 0.788 63 E N 0.552 120.718 120.200 -0.057 0.000 2.153 63 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 63 E C 1.551 178.112 176.600 -0.066 0.000 0.988 63 E CA 1.351 57.722 56.400 -0.050 0.000 0.811 63 E CB -0.911 28.770 29.700 -0.032 0.000 0.746 63 E HN 0.384 nan 8.360 nan 0.000 0.466 64 E N 0.740 120.893 120.200 -0.078 0.000 2.107 64 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 64 E C 2.352 178.829 176.600 -0.205 0.000 0.982 64 E CA 0.770 57.106 56.400 -0.107 0.000 0.809 64 E CB -0.089 29.565 29.700 -0.077 0.000 0.756 64 E HN 0.290 nan 8.360 nan 0.000 0.459 65 I N 1.275 121.731 120.570 -0.190 0.000 2.252 65 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 65 I C 2.543 178.521 176.117 -0.232 0.000 1.102 65 I CA 0.952 62.105 61.300 -0.245 0.000 1.385 65 I CB -0.263 37.630 38.000 -0.178 0.000 1.064 65 I HN 0.069 nan 8.210 nan 0.000 0.414 66 A N 0.841 123.570 122.820 -0.151 0.000 1.930 66 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 66 A C 2.417 179.938 177.584 -0.104 0.000 1.175 66 A CA 1.736 53.710 52.037 -0.106 0.000 0.627 66 A CB -1.300 17.666 19.000 -0.058 0.000 0.815 66 A HN 0.462 nan 8.150 nan 0.000 0.443 67 G N -0.527 108.206 108.800 -0.111 0.000 2.408 67 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 67 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 67 G C 1.713 176.492 174.900 -0.202 0.000 1.150 67 G CA 1.309 46.369 45.100 -0.066 0.000 0.776 67 G HN 0.738 nan 8.290 nan 0.000 0.542 68 A N 1.226 123.799 122.820 -0.411 0.000 1.873 68 A HA 0.318 4.638 4.320 -0.000 0.000 0.215 68 A C 2.821 180.158 177.584 -0.411 0.000 1.186 68 A CA 2.163 53.773 52.037 -0.711 0.000 0.616 68 A CB -0.827 17.257 19.000 -1.526 0.000 0.823 68 A HN 0.744 nan 8.150 nan 0.000 0.442 69 A N -0.500 122.135 122.820 -0.308 0.000 1.902 69 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 69 A C 2.430 179.945 177.584 -0.115 0.000 1.181 69 A CA 2.101 54.037 52.037 -0.168 0.000 0.623 69 A CB -0.898 18.029 19.000 -0.121 0.000 0.818 69 A HN 0.446 nan 8.150 nan 0.000 0.443 70 S N -0.171 115.456 115.700 -0.121 0.000 2.382 70 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 70 S C 2.277 176.734 174.600 -0.239 0.000 1.027 70 S CA 1.180 59.338 58.200 -0.071 0.000 0.991 70 S CB -0.448 62.802 63.200 0.083 0.000 0.823 70 S HN 0.804 nan 8.310 nan 0.000 0.469 71 A N 1.283 123.777 122.820 -0.543 0.000 1.877 71 A HA -0.006 4.313 4.320 -0.000 0.000 0.216 71 A C 2.135 179.643 177.584 -0.127 0.000 1.186 71 A CA 1.156 52.834 52.037 -0.599 0.000 0.620 71 A CB -0.701 18.051 19.000 -0.413 0.000 0.822 71 A HN 0.443 nan 8.150 nan 0.000 0.443 72 L N -0.756 120.453 121.223 -0.024 0.000 2.056 72 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 72 L C 2.530 179.511 176.870 0.184 0.000 1.078 72 L CA 0.982 55.900 54.840 0.131 0.000 0.749 72 L CB -0.365 41.775 42.059 0.135 0.000 0.901 72 L HN 0.374 nan 8.230 nan 0.000 0.433 73 L N -0.727 120.562 121.223 0.108 0.000 2.131 73 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 73 L C 2.724 179.660 176.870 0.110 0.000 1.092 73 L CA 0.925 55.842 54.840 0.128 0.000 0.759 73 L CB -0.592 41.510 42.059 0.071 0.000 0.903 73 L HN 0.252 nan 8.230 nan 0.000 0.435 74 A N -0.748 122.130 122.820 0.096 0.000 2.015 74 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 74 A C 1.556 179.207 177.584 0.111 0.000 1.163 74 A CA 1.723 53.829 52.037 0.115 0.000 0.646 74 A CB -0.251 18.849 19.000 0.167 0.000 0.806 74 A HN 0.317 nan 8.150 nan 0.000 0.448 75 D N -0.752 119.723 120.400 0.125 0.000 2.363 75 D HA 0.389 5.029 4.640 -0.000 0.000 0.214 75 D C 0.598 176.970 176.300 0.120 0.000 1.093 75 D CA 0.532 54.607 54.000 0.125 0.000 0.837 75 D CB 0.216 41.102 40.800 0.143 0.000 0.948 75 D HN 0.414 nan 8.370 nan 0.000 0.507 76 A N 0.699 123.587 122.820 0.113 0.000 2.386 76 A HA 0.208 4.528 4.320 -0.000 0.000 0.248 76 A C 0.725 178.330 177.584 0.034 0.000 1.082 76 A CA -0.327 51.719 52.037 0.015 0.000 0.789 76 A CB 0.451 19.422 19.000 -0.049 0.000 1.025 76 A HN -0.072 nan 8.150 nan 0.000 0.490 77 Q N 1.365 121.187 119.800 0.036 0.000 2.421 77 Q HA 0.259 4.599 4.340 -0.000 0.000 0.255 77 Q C -2.034 174.077 176.000 0.185 0.000 1.013 77 Q CA -1.366 54.488 55.803 0.086 0.000 0.895 77 Q CB 0.037 28.777 28.738 0.004 0.000 1.271 77 Q HN 0.596 nan 8.270 nan 0.000 0.460 78 P HA 0.219 nan 4.420 nan 0.000 0.272 78 P C -1.026 176.441 177.300 0.278 0.000 1.230 78 P CA -0.107 63.087 63.100 0.158 0.000 0.788 78 P CB 0.517 32.263 31.700 0.077 0.000 0.949 79 F N 2.391 122.373 119.950 0.053 0.000 2.588 79 F HA 0.377 4.904 4.527 -0.000 0.000 0.314 79 F C -2.403 173.382 175.800 -0.025 0.000 1.134 79 F CA -2.386 55.631 58.000 0.028 0.000 0.961 79 F CB 2.009 40.963 39.000 -0.077 0.000 1.239 79 F HN 0.143 nan 8.300 nan 0.000 0.448 80 P HA 0.119 nan 4.420 nan 0.000 0.268 80 P C -0.696 176.363 177.300 -0.402 0.000 1.485 80 P CA -0.171 62.658 63.100 -0.451 0.000 1.102 80 P CB 0.419 31.849 31.700 -0.450 0.000 1.501 81 R N 5.532 125.981 120.500 -0.085 0.000 2.449 81 R HA 0.188 4.528 4.340 -0.000 0.000 0.296 81 R C -1.737 174.465 176.300 -0.164 0.000 1.047 81 R CA -1.137 54.968 56.100 0.009 0.000 1.018 81 R CB 0.249 30.612 30.300 0.106 0.000 0.962 81 R HN 0.352 nan 8.270 nan 0.000 0.428 82 P HA 0.154 nan 4.420 nan 0.000 0.276 82 P C -0.805 176.263 177.300 -0.387 0.000 1.252 82 P CA -0.351 62.408 63.100 -0.567 0.000 0.802 82 P CB 0.899 31.830 31.700 -1.282 0.000 1.035 83 D N -1.514 118.693 120.400 -0.321 0.000 2.348 83 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 83 D C 0.456 176.760 176.300 0.007 0.000 0.998 83 D CA 0.477 54.417 54.000 -0.099 0.000 0.873 83 D CB -0.402 40.377 40.800 -0.035 0.000 0.925 83 D HN 0.474 nan 8.370 nan 0.000 0.524 84 Y N -0.336 120.036 120.300 0.119 0.000 2.298 84 Y HA 0.359 4.909 4.550 0.000 0.000 0.329 84 Y C 0.453 176.517 175.900 0.273 0.000 1.293 84 Y CA -1.367 56.824 58.100 0.151 0.000 1.388 84 Y CB 0.449 38.980 38.460 0.119 0.000 1.309 84 Y HN -0.278 nan 8.280 nan 0.000 0.544 85 D N 2.002 122.706 120.400 0.507 0.000 2.414 85 D HA 0.228 4.868 4.640 -0.000 0.000 0.242 85 D C -0.663 176.035 176.300 0.663 0.000 1.129 85 D CA 0.646 54.879 54.000 0.388 0.000 0.885 85 D CB 0.723 41.644 40.800 0.202 0.000 1.198 85 D HN 0.626 nan 8.370 nan 0.000 0.437 86 F N -1.113 118.972 119.950 0.224 0.000 2.741 86 F HA 0.704 5.231 4.527 -0.000 0.000 0.311 86 F C -1.652 174.239 175.800 0.151 0.000 1.149 86 F CA -1.080 57.108 58.000 0.314 0.000 0.930 86 F CB 0.983 40.189 39.000 0.343 0.000 1.312 86 F HN 0.359 nan 8.300 nan 0.000 0.450 87 A N 0.914 123.908 122.820 0.290 0.000 2.530 87 A HA 0.727 5.047 4.320 -0.000 0.000 0.288 87 A C -2.095 175.586 177.584 0.162 0.000 1.172 87 A CA -0.575 51.508 52.037 0.077 0.000 0.733 87 A CB 1.748 20.835 19.000 0.145 0.000 1.320 87 A HN 0.861 nan 8.150 nan 0.000 0.419 88 D N -0.358 120.103 120.400 0.102 0.000 2.350 88 D HA 0.647 5.287 4.640 -0.000 0.000 0.238 88 D C -1.325 175.040 176.300 0.109 0.000 0.989 88 D CA -0.161 53.907 54.000 0.113 0.000 0.921 88 D CB 1.658 42.517 40.800 0.097 0.000 1.297 88 D HN 0.555 nan 8.370 nan 0.000 0.490 89 I N 2.906 123.538 120.570 0.105 0.000 2.529 89 I HA 0.533 4.703 4.170 -0.000 0.000 0.284 89 I C -1.842 174.329 176.117 0.090 0.000 1.088 89 I CA -0.456 60.898 61.300 0.090 0.000 1.062 89 I CB 1.123 39.176 38.000 0.088 0.000 1.218 89 I HN 0.218 nan 8.210 nan 0.000 0.442 90 V N 5.913 125.871 119.914 0.074 0.000 3.242 90 V HA 0.951 5.071 4.120 -0.000 0.000 0.298 90 V C -0.912 175.217 176.094 0.059 0.000 1.352 90 V CA 0.134 62.480 62.300 0.078 0.000 1.052 90 V CB 2.233 34.108 31.823 0.087 0.000 1.101 90 V HN 0.812 nan 8.190 nan 0.000 0.446 91 G N 0.509 109.348 108.800 0.065 0.000 2.605 91 G HA2 0.518 4.478 3.960 -0.000 0.000 0.296 91 G HA3 0.518 4.478 3.960 -0.000 0.000 0.296 91 G C 0.599 175.550 174.900 0.086 0.000 1.304 91 G CA 0.295 45.436 45.100 0.068 0.000 0.941 91 G HN 1.404 nan 8.290 nan 0.000 0.475 92 T N -2.083 112.540 114.554 0.115 0.000 3.023 92 T HA 0.390 4.740 4.350 -0.000 0.000 0.266 92 T C 1.526 176.324 174.700 0.163 0.000 1.093 92 T CA 1.269 63.467 62.100 0.163 0.000 1.129 92 T CB -0.524 68.505 68.868 0.268 0.000 0.899 92 T HN 2.413 nan 8.240 nan 0.000 0.491 93 G N -0.185 108.703 108.800 0.145 0.000 2.741 93 G HA2 0.311 4.271 3.960 -0.000 0.000 0.222 93 G HA3 0.311 4.271 3.960 -0.000 0.000 0.222 93 G C 0.485 175.459 174.900 0.123 0.000 1.364 93 G CA -0.079 45.087 45.100 0.109 0.000 0.866 93 G HN 1.566 nan 8.290 nan 0.000 0.555 94 G N -1.016 107.817 108.800 0.054 0.000 3.638 94 G HA2 0.155 4.115 3.960 -0.000 0.000 0.196 94 G HA3 0.155 4.115 3.960 -0.000 0.000 0.196 94 G C 0.127 175.028 174.900 0.003 0.000 1.315 94 G CA 0.884 45.976 45.100 -0.013 0.000 0.944 94 G HN 1.761 nan 8.290 nan 0.000 0.434 95 D N 1.627 122.060 120.400 0.056 0.000 2.371 95 D HA 0.490 5.130 4.640 -0.000 0.000 0.256 95 D C 1.224 177.536 176.300 0.019 0.000 1.193 95 D CA 0.843 54.871 54.000 0.046 0.000 0.881 95 D CB 1.004 41.841 40.800 0.063 0.000 1.143 95 D HN 0.481 nan 8.370 nan 0.000 0.473 96 G N 2.451 111.256 108.800 0.009 0.000 3.639 96 G HA2 0.033 3.993 3.960 -0.000 0.000 0.279 96 G HA3 0.033 3.993 3.960 -0.000 0.000 0.279 96 G C 1.006 175.906 174.900 -0.000 0.000 1.312 96 G CA 0.077 45.177 45.100 0.001 0.000 1.355 96 G HN 0.571 nan 8.290 nan 0.000 0.595 97 T N -2.919 111.634 114.554 -0.001 0.000 3.086 97 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 97 T C 1.042 175.734 174.700 -0.014 0.000 1.074 97 T CA 0.043 62.138 62.100 -0.008 0.000 0.988 97 T CB -0.091 68.770 68.868 -0.012 0.000 0.988 97 T HN 0.293 nan 8.240 nan 0.000 0.530 98 N N 0.891 119.583 118.700 -0.014 0.000 2.756 98 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 98 N C -0.364 175.127 175.510 -0.031 0.000 1.062 98 N CA 0.738 53.776 53.050 -0.020 0.000 0.696 98 N CB -1.716 36.760 38.487 -0.018 0.000 0.946 98 N HN 0.581 nan 8.380 nan 0.000 0.548 99 S N -0.089 115.589 115.700 -0.036 0.000 2.592 99 S HA 0.500 4.970 4.470 -0.000 0.000 0.271 99 S C 0.946 175.506 174.600 -0.067 0.000 1.326 99 S CA -0.543 57.624 58.200 -0.055 0.000 1.024 99 S CB 0.366 63.530 63.200 -0.060 0.000 0.921 99 S HN 0.410 nan 8.310 nan 0.000 0.527 100 I N 1.895 122.401 120.570 -0.106 0.000 2.754 100 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 100 I C 0.386 176.449 176.117 -0.089 0.000 1.166 100 I CA -0.566 60.658 61.300 -0.127 0.000 1.417 100 I CB 0.186 38.035 38.000 -0.250 0.000 1.382 100 I HN 0.624 nan 8.210 nan 0.000 0.588 101 N N 4.171 122.834 118.700 -0.061 0.000 2.492 101 N HA 0.152 4.892 4.740 -0.000 0.000 0.260 101 N C 0.309 175.808 175.510 -0.019 0.000 1.215 101 N CA -0.086 52.950 53.050 -0.024 0.000 0.923 101 N CB 0.728 39.211 38.487 -0.006 0.000 1.092 101 N HN 0.626 nan 8.380 nan 0.000 0.448 102 I N 1.043 121.614 120.570 0.002 0.000 4.338 102 I HA -0.054 4.115 4.170 -0.000 0.000 0.315 102 I C 2.036 178.177 176.117 0.040 0.000 1.262 102 I CA 0.529 61.835 61.300 0.010 0.000 1.298 102 I CB -1.246 36.752 38.000 -0.003 0.000 1.257 102 I HN 0.718 nan 8.210 nan 0.000 0.444 103 S N 0.588 116.316 115.700 0.046 0.000 2.382 103 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 103 S C 1.933 176.577 174.600 0.075 0.000 1.027 103 S CA 2.037 60.273 58.200 0.060 0.000 0.991 103 S CB -0.920 62.321 63.200 0.068 0.000 0.823 103 S HN 0.367 nan 8.310 nan 0.000 0.469 104 T N 2.686 117.296 114.554 0.093 0.000 2.708 104 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 104 T C 2.259 177.098 174.700 0.231 0.000 1.037 104 T CA 1.446 63.630 62.100 0.140 0.000 1.146 104 T CB -0.892 68.078 68.868 0.170 0.000 0.865 104 T HN 0.643 nan 8.240 nan 0.000 0.435 105 A N 1.354 124.299 122.820 0.209 0.000 1.902 105 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 105 A C 2.607 180.292 177.584 0.168 0.000 1.181 105 A CA 1.925 54.093 52.037 0.218 0.000 0.623 105 A CB -0.871 18.213 19.000 0.139 0.000 0.818 105 A HN 0.436 nan 8.150 nan 0.000 0.443 106 S N -0.033 115.728 115.700 0.103 0.000 2.368 106 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 106 S C 2.308 176.938 174.600 0.049 0.000 1.030 106 S CA 1.203 59.444 58.200 0.068 0.000 0.999 106 S CB -0.501 62.730 63.200 0.050 0.000 0.844 106 S HN 0.811 nan 8.310 nan 0.000 0.459 107 A N 1.006 123.834 122.820 0.013 0.000 1.883 107 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 107 A C 1.853 179.340 177.584 -0.162 0.000 1.186 107 A CA 1.511 53.487 52.037 -0.101 0.000 0.624 107 A CB -0.919 17.955 19.000 -0.211 0.000 0.822 107 A HN 0.467 nan 8.150 nan 0.000 0.444 108 F N -0.433 119.526 119.950 0.015 0.000 2.234 108 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 108 F C 2.403 178.193 175.800 -0.017 0.000 1.087 108 F CA 1.220 59.211 58.000 -0.015 0.000 1.340 108 F CB -0.461 38.509 39.000 -0.051 0.000 1.031 108 F HN 0.024 nan 8.300 nan 0.000 0.500 109 V N -0.331 119.677 119.914 0.156 0.000 2.379 109 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 109 V C 2.550 178.666 176.094 0.035 0.000 1.044 109 V CA 1.654 64.006 62.300 0.087 0.000 1.036 109 V CB -1.238 30.628 31.823 0.072 0.000 0.664 109 V HN 0.329 nan 8.190 nan 0.000 0.453 110 A N 0.117 122.943 122.820 0.011 0.000 1.902 110 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 110 A C 2.433 179.974 177.584 -0.071 0.000 1.181 110 A CA 2.056 54.067 52.037 -0.043 0.000 0.623 110 A CB -0.812 18.159 19.000 -0.049 0.000 0.818 110 A HN 0.559 nan 8.150 nan 0.000 0.443 111 A N -0.472 122.319 122.820 -0.047 0.000 1.908 111 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 111 A C 2.402 179.972 177.584 -0.023 0.000 1.181 111 A CA 2.102 54.112 52.037 -0.045 0.000 0.627 111 A CB -0.865 18.114 19.000 -0.035 0.000 0.818 111 A HN 0.460 nan 8.150 nan 0.000 0.445 112 S N -1.140 114.567 115.700 0.012 0.000 2.419 112 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 112 S C 1.740 176.331 174.600 -0.015 0.000 1.016 112 S CA 1.282 59.489 58.200 0.012 0.000 0.974 112 S CB -0.592 62.628 63.200 0.033 0.000 0.786 112 S HN 0.718 nan 8.310 nan 0.000 0.492 113 C N 0.287 119.567 119.300 -0.033 0.000 2.468 113 C HA 0.348 4.808 4.460 -0.000 0.000 0.277 113 C C 2.159 177.104 174.990 -0.075 0.000 1.400 113 C CA 0.424 59.413 59.018 -0.049 0.000 1.770 113 C CB -0.966 26.739 27.740 -0.058 0.000 1.905 113 C HN 0.770 nan 8.230 nan 0.000 0.519 114 G N -0.685 108.057 108.800 -0.097 0.000 2.227 114 G HA2 0.081 4.041 3.960 -0.000 0.000 0.168 114 G HA3 0.081 4.041 3.960 -0.000 0.000 0.168 114 G C 0.049 174.838 174.900 -0.184 0.000 1.006 114 G CA 0.016 45.048 45.100 -0.114 0.000 0.684 114 G HN 0.789 nan 8.290 nan 0.000 0.489 115 A N 1.082 123.738 122.820 -0.273 0.000 2.366 115 A HA 0.626 4.946 4.320 -0.000 0.000 0.272 115 A C 0.464 177.920 177.584 -0.213 0.000 1.135 115 A CA -0.134 51.607 52.037 -0.493 0.000 0.804 115 A CB 0.461 18.986 19.000 -0.792 0.000 1.064 115 A HN 0.130 nan 8.150 nan 0.000 0.499 116 K N 2.047 122.427 120.400 -0.034 0.000 2.349 116 K HA 0.353 4.673 4.320 -0.000 0.000 0.288 116 K C -0.954 175.824 176.600 0.297 0.000 1.058 116 K CA -0.026 56.357 56.287 0.159 0.000 0.953 116 K CB 1.118 33.798 32.500 0.300 0.000 0.997 116 K HN 0.358 nan 8.250 nan 0.000 0.477 117 V N 2.267 122.290 119.914 0.183 0.000 2.409 117 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 117 V C -0.251 175.939 176.094 0.160 0.000 1.017 117 V CA -1.031 61.382 62.300 0.187 0.000 0.841 117 V CB 1.574 33.435 31.823 0.064 0.000 1.003 117 V HN 0.748 nan 8.190 nan 0.000 0.426 118 A N 4.973 127.937 122.820 0.241 0.000 2.690 118 A HA 0.481 4.801 4.320 -0.000 0.000 0.342 118 A C 0.094 177.726 177.584 0.080 0.000 1.410 118 A CA -0.453 51.661 52.037 0.128 0.000 0.958 118 A CB 0.055 19.144 19.000 0.147 0.000 1.153 118 A HN 0.726 nan 8.150 nan 0.000 0.497 119 K N 1.243 121.693 120.400 0.083 0.000 2.270 119 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 119 K C -0.689 175.909 176.600 -0.002 0.000 1.023 119 K CA -0.124 56.237 56.287 0.125 0.000 0.955 119 K CB 0.321 32.968 32.500 0.246 0.000 0.975 119 K HN 0.850 nan 8.250 nan 0.000 0.471 120 H N 0.680 119.672 119.070 -0.129 0.000 2.717 120 H HA 0.616 5.172 4.556 -0.000 0.000 0.366 120 H C -0.979 174.273 175.328 -0.127 0.000 1.132 120 H CA -0.255 55.604 56.048 -0.316 0.000 1.180 120 H CB 2.030 31.653 29.762 -0.231 0.000 1.678 120 H HN 0.722 nan 8.280 nan 0.000 0.537 121 G N 3.206 111.552 108.800 -0.758 0.000 2.579 121 G HA2 0.181 4.141 3.960 -0.000 0.000 0.292 121 G HA3 0.181 4.141 3.960 -0.000 0.000 0.292 121 G C -1.657 173.124 174.900 -0.199 0.000 1.484 121 G CA -0.925 43.987 45.100 -0.313 0.000 0.813 121 G HN 0.702 nan 8.290 nan 0.000 0.515 122 N N -0.094 118.511 118.700 -0.158 0.000 2.530 122 N HA 0.406 5.146 4.740 -0.000 0.000 0.283 122 N C 0.847 176.447 175.510 0.150 0.000 1.238 122 N CA -0.813 52.145 53.050 -0.153 0.000 0.971 122 N CB 1.716 40.026 38.487 -0.295 0.000 1.195 122 N HN 0.643 nan 8.380 nan 0.000 0.583 130 A N 0.086 122.890 122.820 -0.026 0.000 2.251 130 A HA 0.068 4.388 4.320 -0.000 0.000 0.283 130 A C 1.084 178.645 177.584 -0.037 0.000 1.415 130 A CA 1.032 53.042 52.037 -0.046 0.000 0.742 130 A CB -1.863 17.097 19.000 -0.066 0.000 1.151 130 A HN 1.513 nan 8.150 nan 0.000 0.354 131 G N 0.221 109.012 108.800 -0.014 0.000 2.583 131 G HA2 0.418 4.378 3.960 -0.000 0.000 0.275 131 G HA3 0.418 4.378 3.960 -0.000 0.000 0.275 131 G C 1.254 176.139 174.900 -0.026 0.000 1.342 131 G CA 0.364 45.468 45.100 0.006 0.000 1.030 131 G HN 1.001 nan 8.290 nan 0.000 0.520 132 S N -0.827 114.869 115.700 -0.006 0.000 2.359 132 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 132 S C 2.625 177.065 174.600 -0.268 0.000 1.035 132 S CA 1.950 60.099 58.200 -0.085 0.000 1.018 132 S CB -0.747 62.447 63.200 -0.011 0.000 0.876 132 S HN 0.843 nan 8.310 nan 0.000 0.448 133 C N 2.003 121.172 119.300 -0.218 0.000 2.425 133 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 133 C C 2.119 176.941 174.990 -0.280 0.000 1.280 133 C CA 0.433 59.235 59.018 -0.361 0.000 1.744 133 C CB -1.402 26.284 27.740 -0.090 0.000 1.989 133 C HN 0.390 nan 8.230 nan 0.000 0.491 134 D N 1.409 121.712 120.400 -0.161 0.000 2.117 134 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 134 D C 2.244 178.420 176.300 -0.207 0.000 0.987 134 D CA 1.264 55.174 54.000 -0.151 0.000 0.829 134 D CB -0.406 40.337 40.800 -0.094 0.000 0.961 134 D HN 0.557 nan 8.370 nan 0.000 0.460 135 L N 0.349 121.441 121.223 -0.219 0.000 2.056 135 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 135 L C 2.612 179.279 176.870 -0.337 0.000 1.078 135 L CA 0.584 55.232 54.840 -0.321 0.000 0.749 135 L CB -0.305 41.634 42.059 -0.201 0.000 0.901 135 L HN 0.018 nan 8.230 nan 0.000 0.433 136 L N -0.938 120.171 121.223 -0.190 0.000 2.046 136 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 136 L C 2.719 179.532 176.870 -0.095 0.000 1.077 136 L CA 1.226 56.024 54.840 -0.071 0.000 0.747 136 L CB -0.518 41.390 42.059 -0.252 0.000 0.896 136 L HN 0.338 nan 8.230 nan 0.000 0.432 137 Q N -0.241 119.453 119.800 -0.178 0.000 2.061 137 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 137 Q C 2.404 178.331 176.000 -0.121 0.000 0.984 137 Q CA 1.818 57.537 55.803 -0.140 0.000 0.846 137 Q CB -0.282 28.360 28.738 -0.159 0.000 0.902 137 Q HN 0.582 nan 8.270 nan 0.000 0.421 138 A N -0.025 122.671 122.820 -0.206 0.000 2.019 138 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 138 A C 1.388 178.864 177.584 -0.180 0.000 1.164 138 A CA 1.048 52.941 52.037 -0.240 0.000 0.644 138 A CB -0.420 18.352 19.000 -0.380 0.000 0.805 138 A HN 0.298 nan 8.150 nan 0.000 0.449 139 F N -0.828 119.081 119.950 -0.068 0.000 2.797 139 F HA 0.337 4.864 4.527 -0.000 0.000 0.302 139 F C 1.880 177.627 175.800 -0.088 0.000 1.130 139 F CA 0.097 58.047 58.000 -0.083 0.000 1.387 139 F CB -0.265 38.649 39.000 -0.143 0.000 1.107 139 F HN 0.361 nan 8.300 nan 0.000 0.577 140 G N 0.514 109.364 108.800 0.084 0.000 2.157 140 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.239 140 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.239 140 G C 0.091 175.009 174.900 0.030 0.000 0.982 140 G CA -0.300 44.823 45.100 0.038 0.000 0.650 140 G HN 0.140 nan 8.290 nan 0.000 0.527 141 I N 0.745 121.340 120.570 0.041 0.000 2.441 141 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 141 I C 0.908 177.039 176.117 0.025 0.000 1.049 141 I CA -0.916 60.413 61.300 0.048 0.000 1.381 141 I CB 1.208 39.258 38.000 0.083 0.000 1.409 141 I HN 0.151 nan 8.210 nan 0.000 0.523 142 R N 5.492 126.020 120.500 0.047 0.000 2.296 142 R HA 0.234 4.574 4.340 -0.000 0.000 0.323 142 R C 0.487 176.829 176.300 0.070 0.000 1.067 142 R CA 0.272 56.397 56.100 0.042 0.000 0.946 142 R CB 0.142 30.474 30.300 0.054 0.000 0.991 142 R HN 0.695 nan 8.270 nan 0.000 0.448 143 L N 2.470 123.702 121.223 0.014 0.000 2.291 143 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 143 L C 0.902 177.864 176.870 0.153 0.000 1.120 143 L CA 0.955 55.813 54.840 0.030 0.000 0.799 143 L CB -0.241 41.620 42.059 -0.332 0.000 0.925 143 L HN 0.699 nan 8.230 nan 0.000 0.446 144 D N -0.910 119.558 120.400 0.112 0.000 2.395 144 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 144 D C 0.752 177.109 176.300 0.095 0.000 1.146 144 D CA -0.255 53.815 54.000 0.116 0.000 0.830 144 D CB -0.118 40.733 40.800 0.084 0.000 0.958 144 D HN 0.149 nan 8.370 nan 0.000 0.501 145 M N 1.688 121.363 119.600 0.125 0.000 2.245 145 M HA -0.025 4.455 4.480 -0.000 0.000 0.335 145 M C 0.363 176.735 176.300 0.121 0.000 1.155 145 M CA 0.036 55.409 55.300 0.121 0.000 1.055 145 M CB 0.592 33.286 32.600 0.156 0.000 1.670 145 M HN 0.140 nan 8.290 nan 0.000 0.447 146 S N 3.891 119.646 115.700 0.091 0.000 2.584 146 S HA 0.328 4.798 4.470 -0.000 0.000 0.270 146 S C 1.004 175.692 174.600 0.146 0.000 1.346 146 S CA -0.349 57.897 58.200 0.076 0.000 1.018 146 S CB 1.212 64.436 63.200 0.041 0.000 0.899 146 S HN 0.822 nan 8.310 nan 0.000 0.542 147 A N 0.956 123.876 122.820 0.166 0.000 1.940 147 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 147 A C 2.140 179.738 177.584 0.024 0.000 1.176 147 A CA 1.749 53.949 52.037 0.271 0.000 0.631 147 A CB -1.108 18.056 19.000 0.274 0.000 0.814 147 A HN 1.029 nan 8.150 nan 0.000 0.446 148 E N -0.286 119.902 120.200 -0.020 0.000 2.077 148 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 148 E C 1.154 177.745 176.600 -0.015 0.000 0.989 148 E CA 1.401 57.761 56.400 -0.068 0.000 0.800 148 E CB -0.123 29.550 29.700 -0.046 0.000 0.746 148 E HN 0.522 nan 8.360 nan 0.000 0.452 149 D N -0.182 120.241 120.400 0.040 0.000 2.183 149 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 149 D C 2.039 178.400 176.300 0.101 0.000 0.969 149 D CA 0.732 54.768 54.000 0.060 0.000 0.842 149 D CB -0.142 40.699 40.800 0.067 0.000 0.957 149 D HN 0.050 nan 8.370 nan 0.000 0.484 150 S N 0.338 116.138 115.700 0.166 0.000 2.368 150 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 150 S C 1.900 176.638 174.600 0.231 0.000 1.029 150 S CA 0.949 59.295 58.200 0.243 0.000 0.988 150 S CB 0.064 63.500 63.200 0.392 0.000 0.838 150 S HN 0.102 nan 8.310 nan 0.000 0.462 151 R N 1.833 122.421 120.500 0.148 0.000 2.096 151 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 151 R C 2.150 178.476 176.300 0.043 0.000 1.127 151 R CA 1.664 57.784 56.100 0.034 0.000 0.968 151 R CB -0.796 29.311 30.300 -0.321 0.000 0.861 151 R HN 0.276 nan 8.270 nan 0.000 0.440 152 Q N -0.297 119.522 119.800 0.031 0.000 2.167 152 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 152 Q C 1.813 177.847 176.000 0.057 0.000 0.970 152 Q CA 1.908 57.732 55.803 0.034 0.000 0.855 152 Q CB -0.323 28.428 28.738 0.022 0.000 0.911 152 Q HN 0.424 nan 8.270 nan 0.000 0.438 153 A N -0.092 122.775 122.820 0.078 0.000 1.930 153 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 153 A C 1.947 179.579 177.584 0.080 0.000 1.175 153 A CA 1.256 53.341 52.037 0.081 0.000 0.627 153 A CB -0.732 18.330 19.000 0.103 0.000 0.815 153 A HN 0.454 nan 8.150 nan 0.000 0.443 154 L N 0.107 121.395 121.223 0.108 0.000 2.046 154 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 154 L C 1.626 178.551 176.870 0.093 0.000 1.077 154 L CA 2.407 57.315 54.840 0.112 0.000 0.747 154 L CB -0.588 41.563 42.059 0.154 0.000 0.896 154 L HN 0.327 nan 8.230 nan 0.000 0.432 155 D N -0.337 120.129 120.400 0.109 0.000 2.077 155 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 155 D C 1.809 178.111 176.300 0.002 0.000 0.986 155 D CA 1.606 55.651 54.000 0.075 0.000 0.829 155 D CB -0.246 40.610 40.800 0.093 0.000 0.983 155 D HN 0.377 nan 8.370 nan 0.000 0.453 156 D N -0.015 120.396 120.400 0.019 0.000 2.103 156 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 156 D C 1.997 178.298 176.300 0.000 0.000 0.978 156 D CA 0.630 54.634 54.000 0.006 0.000 0.829 156 D CB -0.131 40.679 40.800 0.016 0.000 0.981 156 D HN 0.232 nan 8.370 nan 0.000 0.464 157 L N -0.004 121.229 121.223 0.016 0.000 2.640 157 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 157 L C -0.005 176.871 176.870 0.009 0.000 1.123 157 L CA -0.066 54.786 54.840 0.021 0.000 0.900 157 L CB -0.103 41.986 42.059 0.050 0.000 1.146 157 L HN -0.106 nan 8.230 nan 0.000 0.484 158 N N -0.306 118.389 118.700 -0.009 0.000 2.800 158 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 158 N C -0.424 175.085 175.510 -0.001 0.000 1.078 158 N CA 0.995 54.031 53.050 -0.024 0.000 0.804 158 N CB -1.171 37.286 38.487 -0.051 0.000 1.135 158 N HN 0.280 nan 8.380 nan 0.000 0.565 159 V N -0.736 119.185 119.914 0.012 0.000 3.077 159 V HA 0.772 4.892 4.120 -0.000 0.000 0.299 159 V C -1.031 175.082 176.094 0.032 0.000 1.276 159 V CA -0.077 62.211 62.300 -0.020 0.000 0.993 159 V CB 2.150 33.871 31.823 -0.171 0.000 1.076 159 V HN 0.588 nan 8.190 nan 0.000 0.434 160 C N 3.521 122.852 119.300 0.050 0.000 3.321 160 C HA 0.857 5.317 4.460 -0.000 0.000 0.329 160 C C -1.456 173.637 174.990 0.173 0.000 1.394 160 C CA -1.042 58.050 59.018 0.124 0.000 1.291 160 C CB 1.039 28.868 27.740 0.148 0.000 1.606 160 C HN 1.290 nan 8.230 nan 0.000 0.463 161 F N 1.333 121.320 119.950 0.062 0.000 2.539 161 F HA 0.774 5.301 4.527 -0.000 0.000 0.318 161 F C -1.116 174.770 175.800 0.142 0.000 1.135 161 F CA -0.893 57.151 58.000 0.075 0.000 0.915 161 F CB 1.289 40.337 39.000 0.081 0.000 1.176 161 F HN 0.687 nan 8.300 nan 0.000 0.440 162 L N 7.322 128.190 121.223 -0.591 0.000 2.277 162 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 162 L C -0.908 175.704 176.870 -0.430 0.000 1.028 162 L CA -0.781 53.871 54.840 -0.313 0.000 0.835 162 L CB 0.879 42.648 42.059 -0.485 0.000 1.215 162 L HN 0.528 nan 8.230 nan 0.000 0.425 163 F N 2.854 122.675 119.950 -0.215 0.000 2.471 163 F HA 0.324 4.851 4.527 -0.000 0.000 0.365 163 F C 1.305 177.167 175.800 0.104 0.000 1.095 163 F CA -0.524 57.426 58.000 -0.083 0.000 1.174 163 F CB 1.264 40.380 39.000 0.193 0.000 1.105 163 F HN 0.627 nan 8.300 nan 0.000 0.535 164 A N 7.519 130.171 122.820 -0.281 0.000 1.915 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 164 A C -0.566 176.930 177.584 -0.146 0.000 1.198 164 A CA 2.002 53.968 52.037 -0.119 0.000 0.647 164 A CB -2.026 16.716 19.000 -0.431 0.000 0.825 164 A HN 0.677 nan 8.150 nan 0.000 0.456 165 P HA -0.124 nan 4.420 nan 0.000 0.225 165 P C 1.369 178.583 177.300 -0.144 0.000 1.148 165 P CA 1.013 63.916 63.100 -0.328 0.000 0.779 165 P CB 0.020 31.420 31.700 -0.501 0.000 0.780 166 Q N -2.334 117.397 119.800 -0.113 0.000 2.269 166 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 166 Q C 1.371 177.170 176.000 -0.336 0.000 0.946 166 Q CA 1.311 57.027 55.803 -0.145 0.000 0.877 166 Q CB -0.233 28.444 28.738 -0.103 0.000 0.963 166 Q HN 0.452 nan 8.270 nan 0.000 0.472 167 Y N -1.321 118.921 120.300 -0.097 0.000 2.498 167 Y HA 0.102 4.652 4.550 -0.000 0.000 0.259 167 Y C 0.228 175.870 175.900 -0.429 0.000 1.086 167 Y CA 0.150 58.095 58.100 -0.259 0.000 1.287 167 Y CB 0.605 38.845 38.460 -0.367 0.000 1.146 167 Y HN 0.105 nan 8.280 nan 0.000 0.523 168 H N -0.607 118.550 119.070 0.145 0.000 2.645 168 H HA 0.190 4.746 4.556 -0.000 0.000 0.257 168 H C 1.211 176.613 175.328 0.123 0.000 1.269 168 H CA -0.035 56.102 56.048 0.148 0.000 1.409 168 H CB 0.762 30.627 29.762 0.172 0.000 1.434 168 H HN 0.125 nan 8.280 nan 0.000 0.505 169 T N -1.325 113.320 114.554 0.152 0.000 2.881 169 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 169 T C 2.128 176.897 174.700 0.114 0.000 1.068 169 T CA 1.148 63.306 62.100 0.098 0.000 1.131 169 T CB -0.066 68.841 68.868 0.065 0.000 0.871 169 T HN 0.608 nan 8.240 nan 0.000 0.479 170 G N -0.720 108.220 108.800 0.234 0.000 3.042 170 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 170 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 170 G C 0.936 176.030 174.900 0.324 0.000 1.166 170 G CA -0.299 45.003 45.100 0.338 0.000 0.767 170 G HN 0.477 nan 8.290 nan 0.000 0.546 171 F N 2.653 122.686 119.950 0.140 0.000 2.216 171 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 171 F C 2.803 178.572 175.800 -0.050 0.000 1.085 171 F CA 1.417 59.475 58.000 0.097 0.000 1.326 171 F CB 0.221 39.274 39.000 0.089 0.000 1.027 171 F HN 0.204 nan 8.300 nan 0.000 0.497 172 R N -1.192 119.335 120.500 0.044 0.000 2.285 172 R HA -0.142 4.198 4.340 -0.000 0.000 0.213 172 R C 1.347 177.516 176.300 -0.218 0.000 1.068 172 R CA 1.672 57.712 56.100 -0.099 0.000 1.004 172 R CB -1.370 28.863 30.300 -0.111 0.000 0.873 172 R HN 0.381 nan 8.270 nan 0.000 0.467 173 H N 0.867 119.863 119.070 -0.124 0.000 2.456 173 H HA 0.051 4.607 4.556 -0.000 0.000 0.296 173 H C 1.970 177.157 175.328 -0.234 0.000 1.079 173 H CA 1.468 57.434 56.048 -0.136 0.000 1.322 173 H CB 0.216 29.923 29.762 -0.091 0.000 1.388 173 H HN 0.451 nan 8.280 nan 0.000 0.538 174 A N 0.027 122.645 122.820 -0.337 0.000 2.238 174 A HA 0.026 4.346 4.320 -0.000 0.000 0.210 174 A C 1.909 179.255 177.584 -0.396 0.000 1.179 174 A CA 0.095 51.819 52.037 -0.522 0.000 0.827 174 A CB -0.083 18.130 19.000 -1.313 0.000 0.856 174 A HN 0.172 nan 8.150 nan 0.000 0.488 175 M N 0.170 119.597 119.600 -0.287 0.000 2.065 175 M HA -0.098 4.382 4.480 -0.000 0.000 0.259 175 M C -0.479 175.755 176.300 -0.110 0.000 1.069 175 M CA 1.734 56.933 55.300 -0.168 0.000 1.110 175 M CB -2.194 30.348 32.600 -0.096 0.000 1.328 175 M HN 0.110 nan 8.290 nan 0.000 0.405 176 P HA -0.106 nan 4.420 nan 0.000 0.214 176 P C 1.968 179.234 177.300 -0.056 0.000 1.163 176 P CA 1.186 64.252 63.100 -0.057 0.000 0.883 176 P CB -0.095 31.579 31.700 -0.043 0.000 0.788 177 V N -0.128 119.744 119.914 -0.070 0.000 2.332 177 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 177 V C 2.472 178.536 176.094 -0.050 0.000 1.055 177 V CA 1.904 64.171 62.300 -0.054 0.000 1.038 177 V CB -0.993 30.796 31.823 -0.057 0.000 0.651 177 V HN 0.079 nan 8.190 nan 0.000 0.450 178 R N -0.485 119.966 120.500 -0.081 0.000 2.081 178 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 178 R C 2.421 178.702 176.300 -0.031 0.000 1.131 178 R CA 1.726 57.793 56.100 -0.054 0.000 0.960 178 R CB -0.348 29.898 30.300 -0.091 0.000 0.856 178 R HN 0.625 nan 8.270 nan 0.000 0.436 179 Q N 0.408 120.187 119.800 -0.036 0.000 2.079 179 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 179 Q C 2.140 178.130 176.000 -0.017 0.000 0.974 179 Q CA 1.432 57.222 55.803 -0.022 0.000 0.840 179 Q CB -0.011 28.714 28.738 -0.021 0.000 0.898 179 Q HN 0.470 nan 8.270 nan 0.000 0.430 180 Q N -0.048 119.741 119.800 -0.019 0.000 2.167 180 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 180 Q C 1.861 177.855 176.000 -0.010 0.000 0.970 180 Q CA 0.694 56.489 55.803 -0.014 0.000 0.855 180 Q CB 0.061 28.790 28.738 -0.015 0.000 0.911 180 Q HN 0.191 nan 8.270 nan 0.000 0.438 181 L N 1.006 122.224 121.223 -0.008 0.000 2.217 181 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 181 L C 0.421 177.290 176.870 -0.002 0.000 1.107 181 L CA 1.382 56.222 54.840 -0.001 0.000 0.783 181 L CB -0.384 41.679 42.059 0.008 0.000 0.919 181 L HN 0.162 nan 8.230 nan 0.000 0.442 182 K N -0.035 120.362 120.400 -0.006 0.000 3.071 182 K HA -0.211 4.109 4.320 -0.000 0.000 0.262 182 K C 0.169 176.763 176.600 -0.011 0.000 0.977 182 K CA 0.824 57.105 56.287 -0.010 0.000 0.721 182 K CB -1.779 30.716 32.500 -0.009 0.000 1.293 182 K HN 0.394 nan 8.250 nan 0.000 0.475 183 T N -0.800 113.749 114.554 -0.008 0.000 2.889 183 T HA 0.340 4.690 4.350 -0.000 0.000 0.315 183 T C -1.286 173.411 174.700 -0.006 0.000 1.291 183 T CA -1.052 61.043 62.100 -0.008 0.000 1.028 183 T CB 1.062 69.934 68.868 0.008 0.000 1.235 183 T HN 0.141 nan 8.240 nan 0.000 0.491 184 R N 2.590 123.076 120.500 -0.023 0.000 2.570 184 R HA 0.416 4.756 4.340 -0.000 0.000 0.277 184 R C 0.636 176.978 176.300 0.070 0.000 1.039 184 R CA -0.018 56.072 56.100 -0.016 0.000 1.065 184 R CB 0.146 30.417 30.300 -0.047 0.000 0.964 184 R HN 0.880 nan 8.270 nan 0.000 0.428 185 T N -2.185 112.437 114.554 0.113 0.000 2.804 185 T HA 0.324 4.674 4.350 -0.000 0.000 0.290 185 T C 1.270 176.068 174.700 0.163 0.000 1.099 185 T CA -0.927 61.261 62.100 0.147 0.000 1.011 185 T CB 1.004 69.984 68.868 0.186 0.000 1.291 185 T HN 0.504 nan 8.240 nan 0.000 0.523 186 I N -0.391 120.251 120.570 0.119 0.000 2.454 186 I HA -0.019 4.151 4.170 -0.000 0.000 0.254 186 I C 1.500 177.608 176.117 -0.014 0.000 1.156 186 I CA 1.322 62.630 61.300 0.014 0.000 1.433 186 I CB -0.230 37.717 38.000 -0.088 0.000 1.082 186 I HN 0.644 nan 8.210 nan 0.000 0.432 187 F N 1.235 121.244 119.950 0.098 0.000 2.333 187 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 187 F C 2.219 178.110 175.800 0.153 0.000 1.083 187 F CA 1.168 59.222 58.000 0.091 0.000 1.395 187 F CB -0.638 38.359 39.000 -0.004 0.000 1.056 187 F HN 0.201 nan 8.300 nan 0.000 0.529 188 N N 0.120 118.996 118.700 0.294 0.000 2.453 188 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 188 N C 1.733 177.409 175.510 0.277 0.000 1.041 188 N CA 1.558 54.769 53.050 0.269 0.000 0.900 188 N CB 0.213 38.830 38.487 0.217 0.000 0.961 188 N HN 0.341 nan 8.380 nan 0.000 0.443 189 V N -3.281 116.750 119.914 0.195 0.000 3.556 189 V HA 0.173 4.293 4.120 -0.000 0.000 0.287 189 V C 1.763 177.883 176.094 0.044 0.000 1.422 189 V CA 0.063 62.424 62.300 0.101 0.000 1.038 189 V CB 0.008 31.841 31.823 0.017 0.000 0.850 189 V HN -0.108 nan 8.190 nan 0.000 0.437 190 L N 2.560 123.826 121.223 0.072 0.000 2.109 190 L HA 0.284 4.624 4.340 -0.000 0.000 0.207 190 L C 2.661 179.588 176.870 0.095 0.000 1.086 190 L CA 2.164 57.032 54.840 0.046 0.000 0.760 190 L CB -1.551 40.531 42.059 0.039 0.000 0.910 190 L HN 0.408 nan 8.230 nan 0.000 0.437 191 G N 0.470 109.361 108.800 0.152 0.000 2.529 191 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 191 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 191 G C -0.619 174.297 174.900 0.027 0.000 1.177 191 G CA 0.912 46.002 45.100 -0.016 0.000 0.773 191 G HN 0.326 nan 8.290 nan 0.000 0.573 192 P HA 0.027 nan 4.420 nan 0.000 0.225 192 P C 1.419 178.730 177.300 0.018 0.000 1.148 192 P CA 0.470 63.598 63.100 0.047 0.000 0.779 192 P CB 0.053 31.762 31.700 0.015 0.000 0.780 193 L N -1.080 120.132 121.223 -0.018 0.000 2.592 193 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 193 L C 1.507 178.372 176.870 -0.009 0.000 1.127 193 L CA 0.895 55.707 54.840 -0.047 0.000 0.884 193 L CB -0.850 41.157 42.059 -0.088 0.000 1.065 193 L HN 0.057 nan 8.230 nan 0.000 0.457 194 I N -3.819 116.725 120.570 -0.044 0.000 3.531 194 I HA 0.273 4.443 4.170 -0.000 0.000 0.341 194 I C 0.303 176.253 176.117 -0.277 0.000 1.550 194 I CA -0.490 60.746 61.300 -0.107 0.000 1.087 194 I CB -0.451 37.423 38.000 -0.210 0.000 1.408 194 I HN 0.055 nan 8.210 nan 0.000 0.484 195 N N 4.136 122.635 118.700 -0.335 0.000 2.440 195 N HA 0.103 4.843 4.740 -0.000 0.000 0.265 195 N C -1.139 174.125 175.510 -0.410 0.000 1.239 195 N CA -1.011 51.670 53.050 -0.616 0.000 0.909 195 N CB 0.942 39.280 38.487 -0.249 0.000 1.066 195 N HN 0.217 nan 8.380 nan 0.000 0.474 196 P HA -0.095 nan 4.420 nan 0.000 0.230 196 P C 0.253 177.395 177.300 -0.263 0.000 1.158 196 P CA 0.719 63.611 63.100 -0.348 0.000 0.769 196 P CB 0.185 31.583 31.700 -0.503 0.000 0.807 197 A N 0.109 122.709 122.820 -0.366 0.000 2.218 197 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 197 A C 0.951 178.574 177.584 0.064 0.000 1.168 197 A CA -0.195 51.750 52.037 -0.154 0.000 0.804 197 A CB -0.782 18.001 19.000 -0.362 0.000 0.834 197 A HN 0.029 nan 8.150 nan 0.000 0.482 198 R N -0.952 119.496 120.500 -0.086 0.000 3.127 198 R HA -0.123 4.217 4.340 -0.000 0.000 0.247 198 R C -2.492 173.626 176.300 -0.304 0.000 0.896 198 R CA 0.491 56.486 56.100 -0.175 0.000 0.624 198 R CB -1.845 28.384 30.300 -0.119 0.000 1.154 198 R HN 0.469 nan 8.270 nan 0.000 0.474 199 P HA 0.012 nan 4.420 nan 0.000 0.269 199 P C -1.850 174.937 177.300 -0.854 0.000 1.209 199 P CA -1.122 61.404 63.100 -0.957 0.000 0.776 199 P CB 0.772 32.036 31.700 -0.727 0.000 0.876 200 P HA 0.043 nan 4.420 nan 0.000 0.235 200 P C 0.005 177.100 177.300 -0.341 0.000 1.177 200 P CA 1.154 63.945 63.100 -0.515 0.000 0.785 200 P CB 0.643 32.122 31.700 -0.368 0.000 0.885 201 K N -0.037 120.160 120.400 -0.339 0.000 2.375 201 K HA 0.778 5.098 4.320 -0.000 0.000 0.249 201 K C -1.018 175.576 176.600 -0.010 0.000 0.942 201 K CA -0.846 55.341 56.287 -0.167 0.000 0.806 201 K CB 2.867 35.142 32.500 -0.375 0.000 1.227 201 K HN -0.157 nan 8.250 nan 0.000 0.430 202 A N 1.668 124.519 122.820 0.053 0.000 2.555 202 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 202 A C -2.175 175.419 177.584 0.018 0.000 1.060 202 A CA -0.685 51.387 52.037 0.059 0.000 0.710 202 A CB 1.208 20.264 19.000 0.092 0.000 1.282 202 A HN 0.522 nan 8.150 nan 0.000 0.399 203 L N 3.219 124.467 121.223 0.041 0.000 2.276 203 L HA 0.764 5.104 4.340 -0.000 0.000 0.286 203 L C -1.152 175.728 176.870 0.016 0.000 1.024 203 L CA -0.236 54.625 54.840 0.036 0.000 0.826 203 L CB 0.278 42.380 42.059 0.072 0.000 1.211 203 L HN 0.534 nan 8.230 nan 0.000 0.422 204 I N 4.685 125.244 120.570 -0.018 0.000 2.406 204 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 204 I C 0.556 176.665 176.117 -0.015 0.000 0.999 204 I CA -0.646 60.639 61.300 -0.025 0.000 1.124 204 I CB 1.943 39.895 38.000 -0.080 0.000 1.289 204 I HN 0.723 nan 8.210 nan 0.000 0.441 205 G N 5.307 114.114 108.800 0.012 0.000 2.371 205 G HA2 0.639 4.599 3.960 -0.000 0.000 0.326 205 G HA3 0.639 4.599 3.960 -0.000 0.000 0.326 205 G C -0.578 174.346 174.900 0.040 0.000 1.127 205 G CA -0.423 44.694 45.100 0.027 0.000 0.885 205 G HN 0.503 nan 8.290 nan 0.000 0.477 206 V N 0.481 120.424 119.914 0.049 0.000 2.960 206 V HA 0.537 4.657 4.120 -0.000 0.000 0.315 206 V C 0.713 176.886 176.094 0.132 0.000 1.087 206 V CA -1.080 61.221 62.300 0.002 0.000 0.982 206 V CB 1.423 33.151 31.823 -0.159 0.000 1.039 206 V HN 0.867 nan 8.190 nan 0.000 0.437 207 Y N 1.020 121.398 120.300 0.129 0.000 2.583 207 Y HA 0.503 5.053 4.550 -0.000 0.000 0.293 207 Y C 0.800 176.721 175.900 0.035 0.000 1.157 207 Y CA 0.068 58.267 58.100 0.165 0.000 1.315 207 Y CB -0.721 37.793 38.460 0.090 0.000 1.021 207 Y HN 0.841 nan 8.280 nan 0.000 0.536 208 S N -0.739 114.694 115.700 -0.444 0.000 2.564 208 S HA 0.430 4.900 4.470 -0.000 0.000 0.274 208 S C -2.349 171.782 174.600 -0.782 0.000 1.124 208 S CA -1.435 56.364 58.200 -0.668 0.000 0.869 208 S CB 2.448 65.458 63.200 -0.316 0.000 1.105 208 S HN -0.086 nan 8.310 nan 0.000 0.472 209 P HA -0.127 nan 4.420 nan 0.000 0.217 209 P C 1.169 178.344 177.300 -0.207 0.000 1.151 209 P CA 1.293 64.193 63.100 -0.334 0.000 0.828 209 P CB -0.035 31.562 31.700 -0.170 0.000 0.788 210 E N -0.036 120.044 120.200 -0.200 0.000 2.409 210 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 210 E C 1.561 178.066 176.600 -0.159 0.000 1.024 210 E CA 0.659 56.973 56.400 -0.142 0.000 0.861 210 E CB -0.857 28.779 29.700 -0.107 0.000 0.788 210 E HN 0.218 nan 8.360 nan 0.000 0.521 211 L N 0.672 121.760 121.223 -0.224 0.000 2.446 211 L HA 0.015 4.355 4.340 -0.000 0.000 0.219 211 L C 2.332 179.096 176.870 -0.177 0.000 1.116 211 L CA 0.361 55.064 54.840 -0.228 0.000 0.844 211 L CB -0.154 41.685 42.059 -0.365 0.000 0.970 211 L HN -0.069 nan 8.230 nan 0.000 0.457 212 V N -0.451 119.371 119.914 -0.154 0.000 2.255 212 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 212 V C 2.387 178.414 176.094 -0.112 0.000 1.051 212 V CA 1.951 64.179 62.300 -0.119 0.000 1.018 212 V CB -0.533 31.232 31.823 -0.096 0.000 0.641 212 V HN 0.360 nan 8.190 nan 0.000 0.445 213 L N 1.558 122.721 121.223 -0.100 0.000 2.005 213 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 213 L C 0.105 176.923 176.870 -0.086 0.000 1.072 213 L CA 2.357 57.146 54.840 -0.085 0.000 0.744 213 L CB -1.788 40.230 42.059 -0.068 0.000 0.895 213 L HN 0.268 nan 8.230 nan 0.000 0.433 214 P HA -0.174 nan 4.420 nan 0.000 0.218 214 P C 1.965 179.203 177.300 -0.103 0.000 1.149 214 P CA 1.437 64.484 63.100 -0.088 0.000 0.817 214 P CB -0.123 31.525 31.700 -0.087 0.000 0.785 215 I N 0.258 120.756 120.570 -0.120 0.000 2.353 215 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 215 I C 2.526 178.558 176.117 -0.142 0.000 1.119 215 I CA 1.142 62.361 61.300 -0.136 0.000 1.417 215 I CB -1.784 36.130 38.000 -0.144 0.000 1.078 215 I HN -0.073 nan 8.210 nan 0.000 0.421 216 A N 0.131 122.876 122.820 -0.125 0.000 1.933 216 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 216 A C 2.234 179.759 177.584 -0.098 0.000 1.175 216 A CA 1.297 53.263 52.037 -0.119 0.000 0.628 216 A CB -0.556 18.387 19.000 -0.094 0.000 0.814 216 A HN 0.475 nan 8.150 nan 0.000 0.444 217 Q N -0.782 118.968 119.800 -0.084 0.000 2.167 217 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 217 Q C 2.365 178.324 176.000 -0.068 0.000 0.970 217 Q CA 1.223 56.987 55.803 -0.065 0.000 0.855 217 Q CB -0.321 28.382 28.738 -0.058 0.000 0.911 217 Q HN 0.702 nan 8.270 nan 0.000 0.438 218 A N 0.634 123.400 122.820 -0.091 0.000 1.897 218 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 218 A C 2.009 179.539 177.584 -0.089 0.000 1.181 218 A CA 0.822 52.804 52.037 -0.092 0.000 0.620 218 A CB -0.561 18.368 19.000 -0.117 0.000 0.821 218 A HN 0.282 nan 8.150 nan 0.000 0.443 219 L N -0.452 120.683 121.223 -0.148 0.000 2.127 219 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 219 L C 2.615 179.485 176.870 0.001 0.000 1.089 219 L CA 1.939 56.657 54.840 -0.202 0.000 0.757 219 L CB -0.384 41.434 42.059 -0.402 0.000 0.899 219 L HN 0.492 nan 8.230 nan 0.000 0.434 220 K N 0.169 120.560 120.400 -0.015 0.000 2.057 220 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 220 K C 1.995 178.611 176.600 0.027 0.000 1.050 220 K CA 1.290 57.589 56.287 0.019 0.000 0.935 220 K CB 0.041 32.538 32.500 -0.006 0.000 0.715 220 K HN 0.074 nan 8.250 nan 0.000 0.439 221 V N 1.797 121.715 119.914 0.007 0.000 2.490 221 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 221 V C 2.117 178.229 176.094 0.030 0.000 1.061 221 V CA 1.444 63.748 62.300 0.007 0.000 1.064 221 V CB -0.335 31.481 31.823 -0.011 0.000 0.670 221 V HN 0.334 nan 8.190 nan 0.000 0.461 222 L N 0.173 121.435 121.223 0.065 0.000 2.552 222 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 222 L C 1.760 178.687 176.870 0.096 0.000 1.146 222 L CA 0.975 55.879 54.840 0.107 0.000 0.858 222 L CB -0.408 41.764 42.059 0.189 0.000 0.969 222 L HN 0.568 nan 8.230 nan 0.000 0.451 223 G N -1.963 106.888 108.800 0.084 0.000 2.163 223 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.213 223 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.213 223 G C -0.014 174.863 174.900 -0.037 0.000 0.991 223 G CA -0.646 44.456 45.100 0.003 0.000 0.653 223 G HN 0.145 nan 8.290 nan 0.000 0.518 224 Y N 1.035 121.288 120.300 -0.078 0.000 2.497 224 Y HA 0.372 4.922 4.550 -0.000 0.000 0.334 224 Y C 1.863 177.709 175.900 -0.091 0.000 1.199 224 Y CA 0.437 58.477 58.100 -0.100 0.000 1.425 224 Y CB 0.752 39.152 38.460 -0.100 0.000 1.291 224 Y HN -0.052 nan 8.280 nan 0.000 0.562 225 K N 1.540 121.931 120.400 -0.014 0.000 2.121 225 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 225 K C -0.350 176.239 176.600 -0.018 0.000 1.041 225 K CA 0.728 56.994 56.287 -0.036 0.000 0.969 225 K CB -0.058 32.389 32.500 -0.089 0.000 0.799 225 K HN 0.621 nan 8.250 nan 0.000 0.456 226 N N -0.393 118.289 118.700 -0.029 0.000 2.430 226 N HA 0.465 5.205 4.740 -0.000 0.000 0.290 226 N C -1.644 173.860 175.510 -0.009 0.000 1.063 226 N CA -0.272 52.759 53.050 -0.031 0.000 0.883 226 N CB 2.310 40.749 38.487 -0.080 0.000 1.465 226 N HN 0.131 nan 8.380 nan 0.000 0.493 227 A N 1.004 123.826 122.820 0.002 0.000 2.606 227 A HA 0.940 5.260 4.320 -0.000 0.000 0.293 227 A C -1.592 175.982 177.584 -0.016 0.000 1.082 227 A CA -0.725 51.304 52.037 -0.013 0.000 0.685 227 A CB 1.425 20.390 19.000 -0.058 0.000 1.284 227 A HN 0.640 nan 8.150 nan 0.000 0.408 228 A N 0.493 123.300 122.820 -0.021 0.000 2.381 228 A HA 0.683 5.003 4.320 -0.000 0.000 0.299 228 A C -1.154 176.401 177.584 -0.050 0.000 1.049 228 A CA -0.422 51.602 52.037 -0.021 0.000 0.715 228 A CB 1.287 20.305 19.000 0.030 0.000 1.222 228 A HN 1.421 nan 8.150 nan 0.000 0.428 229 V N 2.916 122.782 119.914 -0.079 0.000 2.459 229 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 229 V C 0.086 176.136 176.094 -0.072 0.000 1.029 229 V CA -0.368 61.884 62.300 -0.081 0.000 0.874 229 V CB 1.318 33.078 31.823 -0.105 0.000 0.985 229 V HN 1.223 nan 8.190 nan 0.000 0.438 230 V N 1.847 121.740 119.914 -0.035 0.000 3.078 230 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 230 V C -1.155 174.970 176.094 0.050 0.000 1.138 230 V CA -0.756 61.537 62.300 -0.012 0.000 1.007 230 V CB 2.096 33.916 31.823 -0.005 0.000 1.045 230 V HN 1.045 nan 8.190 nan 0.000 0.432 231 H N 0.660 119.706 119.070 -0.040 0.000 3.099 231 H HA 0.746 5.302 4.556 -0.000 0.000 0.342 231 H C -0.506 174.820 175.328 -0.004 0.000 1.054 231 H CA 0.506 56.543 56.048 -0.017 0.000 1.328 231 H CB 1.818 31.557 29.762 -0.038 0.000 1.876 231 H HN 1.371 nan 8.280 nan 0.000 0.495 232 G N 1.832 110.323 108.800 -0.515 0.000 2.739 232 G HA2 0.459 4.418 3.960 -0.000 0.000 0.291 232 G HA3 0.459 4.418 3.960 -0.000 0.000 0.291 232 G C 0.379 175.113 174.900 -0.277 0.000 1.478 232 G CA -0.419 44.516 45.100 -0.274 0.000 1.062 232 G HN 1.292 nan 8.290 nan 0.000 0.532 233 G N 0.232 108.934 108.800 -0.163 0.000 2.390 233 G HA2 0.192 4.151 3.960 -0.000 0.000 0.299 233 G HA3 0.192 4.151 3.960 -0.000 0.000 0.299 233 G C 1.497 176.489 174.900 0.154 0.000 1.002 233 G CA 1.545 46.634 45.100 -0.017 0.000 0.979 233 G HN 2.577 nan 8.290 nan 0.000 0.513 234 G N -2.249 106.595 108.800 0.074 0.000 2.199 234 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 234 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 234 G C 0.348 175.277 174.900 0.049 0.000 0.982 234 G CA 1.013 46.221 45.100 0.180 0.000 0.632 234 G HN 0.908 nan 8.290 nan 0.000 0.529 235 M N 1.725 121.221 119.600 -0.173 0.000 2.472 235 M HA 0.372 4.852 4.480 -0.000 0.000 0.331 235 M C -0.027 176.180 176.300 -0.154 0.000 1.170 235 M CA -1.412 53.837 55.300 -0.086 0.000 1.009 235 M CB 1.267 33.863 32.600 -0.007 0.000 1.672 235 M HN 0.277 nan 8.290 nan 0.000 0.453 236 D N 1.818 122.230 120.400 0.020 0.000 2.994 236 D HA 0.167 4.807 4.640 -0.000 0.000 0.240 236 D C -0.224 176.091 176.300 0.025 0.000 1.195 236 D CA 0.004 54.044 54.000 0.067 0.000 0.957 236 D CB -0.059 40.818 40.800 0.127 0.000 1.105 236 D HN 0.715 nan 8.370 nan 0.000 0.477 237 E N -1.971 118.220 120.200 -0.015 0.000 2.435 237 E HA 0.265 4.615 4.350 -0.000 0.000 0.277 237 E C -1.414 175.175 176.600 -0.019 0.000 1.106 237 E CA -1.099 55.298 56.400 -0.004 0.000 0.868 237 E CB 0.575 30.276 29.700 0.002 0.000 1.454 237 E HN -0.127 nan 8.360 nan 0.000 0.452 238 V N 1.032 120.938 119.914 -0.014 0.000 2.479 238 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 238 V C 0.436 176.512 176.094 -0.029 0.000 1.031 238 V CA 0.501 62.788 62.300 -0.021 0.000 1.038 238 V CB 0.377 32.160 31.823 -0.066 0.000 0.981 238 V HN 0.694 nan 8.190 nan 0.000 0.478 239 A N 4.812 127.628 122.820 -0.008 0.000 2.316 239 A HA 0.619 4.939 4.320 -0.000 0.000 0.284 239 A C 0.538 178.153 177.584 0.051 0.000 1.115 239 A CA -0.311 51.753 52.037 0.045 0.000 0.812 239 A CB 0.532 19.511 19.000 -0.035 0.000 1.064 239 A HN 0.804 nan 8.150 nan 0.000 0.489 240 I N 0.350 121.014 120.570 0.157 0.000 4.070 240 I HA 0.068 4.238 4.170 -0.000 0.000 0.328 240 I C 1.503 177.734 176.117 0.190 0.000 1.298 240 I CA 0.709 62.098 61.300 0.148 0.000 1.173 240 I CB -0.075 38.036 38.000 0.185 0.000 1.051 240 I HN 0.810 nan 8.210 nan 0.000 0.409 241 H N -1.277 117.825 119.070 0.053 0.000 2.652 241 H HA 0.539 5.095 4.556 -0.000 0.000 0.274 241 H C 0.391 175.739 175.328 0.033 0.000 1.021 241 H CA 0.701 56.778 56.048 0.049 0.000 1.187 241 H CB -0.315 29.479 29.762 0.052 0.000 1.505 241 H HN 0.253 nan 8.280 nan 0.000 0.530 242 T N 0.649 114.944 114.554 -0.432 0.000 2.718 242 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 242 T C -3.063 171.531 174.700 -0.176 0.000 1.485 242 T CA -1.828 60.063 62.100 -0.347 0.000 0.997 242 T CB 1.423 69.952 68.868 -0.564 0.000 1.504 242 T HN -0.124 nan 8.240 nan 0.000 0.497 243 P HA 0.431 nan 4.420 nan 0.000 0.272 243 P C -0.767 176.516 177.300 -0.027 0.000 1.223 243 P CA 0.027 63.113 63.100 -0.023 0.000 0.784 243 P CB 0.460 32.157 31.700 -0.005 0.000 0.923 244 T N 1.841 116.409 114.554 0.023 0.000 2.779 244 T HA 0.252 4.602 4.350 -0.000 0.000 0.280 244 T C -0.135 174.568 174.700 0.005 0.000 0.987 244 T CA -0.266 61.842 62.100 0.014 0.000 0.966 244 T CB 0.989 69.890 68.868 0.055 0.000 0.933 244 T HN 0.314 nan 8.240 nan 0.000 0.442 245 Q N 3.020 122.821 119.800 0.003 0.000 2.288 245 Q HA 0.514 4.854 4.340 -0.000 0.000 0.258 245 Q C -1.152 174.781 176.000 -0.111 0.000 0.957 245 Q CA -0.186 55.595 55.803 -0.036 0.000 0.919 245 Q CB 0.521 29.264 28.738 0.009 0.000 1.185 245 Q HN 0.479 nan 8.270 nan 0.000 0.408 246 V N 2.213 121.966 119.914 -0.268 0.000 2.914 246 V HA 0.952 5.072 4.120 -0.000 0.000 0.314 246 V C -0.888 174.955 176.094 -0.419 0.000 1.084 246 V CA -0.686 61.368 62.300 -0.411 0.000 0.963 246 V CB 1.962 33.303 31.823 -0.803 0.000 1.025 246 V HN 0.845 nan 8.190 nan 0.000 0.432 247 A N 2.250 124.897 122.820 -0.289 0.000 2.411 247 A HA 0.709 5.029 4.320 -0.000 0.000 0.285 247 A C -0.724 176.787 177.584 -0.122 0.000 1.129 247 A CA -0.450 51.480 52.037 -0.179 0.000 0.736 247 A CB 0.998 19.926 19.000 -0.120 0.000 1.186 247 A HN 0.841 nan 8.150 nan 0.000 0.445 248 E N 2.557 122.732 120.200 -0.041 0.000 2.158 248 E HA 0.506 4.856 4.350 -0.000 0.000 0.271 248 E C -1.500 175.125 176.600 0.042 0.000 0.911 248 E CA -0.719 55.706 56.400 0.043 0.000 0.767 248 E CB 1.288 31.108 29.700 0.201 0.000 1.120 248 E HN 0.616 nan 8.360 nan 0.000 0.405 249 L N 5.297 126.528 121.223 0.013 0.000 2.275 249 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 249 L C -1.153 175.726 176.870 0.016 0.000 1.046 249 L CA 0.059 54.904 54.840 0.008 0.000 0.805 249 L CB 0.769 42.823 42.059 -0.008 0.000 1.193 249 L HN 0.646 nan 8.230 nan 0.000 0.426 250 N N 3.607 122.316 118.700 0.015 0.000 2.452 250 N HA 0.265 5.005 4.740 -0.000 0.000 0.277 250 N C -0.935 174.577 175.510 0.003 0.000 1.078 250 N CA -0.492 52.563 53.050 0.009 0.000 0.947 250 N CB 0.996 39.493 38.487 0.017 0.000 1.655 250 N HN 0.816 nan 8.380 nan 0.000 0.490 251 N N 2.177 120.875 118.700 -0.003 0.000 2.727 251 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 251 N C 0.607 176.115 175.510 -0.003 0.000 1.048 251 N CA 0.617 53.664 53.050 -0.005 0.000 0.714 251 N CB -0.938 37.547 38.487 -0.004 0.000 0.959 251 N HN 0.966 nan 8.380 nan 0.000 0.544 252 G N -1.121 107.678 108.800 -0.002 0.000 2.155 252 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 252 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 252 G C -0.258 174.642 174.900 -0.001 0.000 0.983 252 G CA 0.837 45.936 45.100 -0.002 0.000 0.676 252 G HN 0.491 nan 8.290 nan 0.000 0.528 253 E N -0.615 119.586 120.200 0.002 0.000 2.288 253 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 253 E C -0.127 176.479 176.600 0.010 0.000 0.885 253 E CA -0.777 55.625 56.400 0.004 0.000 0.767 253 E CB 1.954 31.657 29.700 0.005 0.000 1.220 253 E HN 0.281 nan 8.360 nan 0.000 0.427 254 I N 1.916 122.491 120.570 0.008 0.000 2.362 254 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 254 I C 0.118 176.252 176.117 0.029 0.000 0.994 254 I CA -0.561 60.746 61.300 0.011 0.000 1.158 254 I CB 1.239 39.234 38.000 -0.009 0.000 1.315 254 I HN 0.087 nan 8.210 nan 0.000 0.451 255 E N 4.738 124.977 120.200 0.065 0.000 2.171 255 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 255 E C -1.071 175.607 176.600 0.130 0.000 0.916 255 E CA -0.476 55.994 56.400 0.116 0.000 0.774 255 E CB 2.355 32.159 29.700 0.174 0.000 1.128 255 E HN 0.410 nan 8.360 nan 0.000 0.403 256 S N 2.496 118.257 115.700 0.101 0.000 2.462 256 S HA 0.633 5.103 4.470 -0.000 0.000 0.294 256 S C -0.794 173.891 174.600 0.142 0.000 1.144 256 S CA -0.610 57.605 58.200 0.025 0.000 1.088 256 S CB 0.299 63.498 63.200 -0.002 0.000 1.009 256 S HN 0.469 nan 8.310 nan 0.000 0.484 257 Y N -0.106 120.190 120.300 -0.007 0.000 2.741 257 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 257 Y C -1.264 174.636 175.900 0.000 0.000 1.226 257 Y CA -1.317 56.778 58.100 -0.008 0.000 1.072 257 Y CB 0.707 39.158 38.460 -0.016 0.000 1.331 257 Y HN 0.421 nan 8.280 nan 0.000 0.453 258 Q N 1.380 121.295 119.800 0.191 0.000 2.399 258 Q HA 0.777 5.117 4.340 -0.000 0.000 0.276 258 Q C -1.523 174.593 176.000 0.193 0.000 1.098 258 Q CA -1.188 54.676 55.803 0.102 0.000 0.827 258 Q CB 3.378 32.151 28.738 0.058 0.000 1.386 258 Q HN 0.722 nan 8.270 nan 0.000 0.443 259 L N 0.079 121.387 121.223 0.141 0.000 2.333 259 L HA 0.615 4.955 4.340 -0.000 0.000 0.263 259 L C -0.579 176.366 176.870 0.126 0.000 1.014 259 L CA -0.645 54.276 54.840 0.136 0.000 0.820 259 L CB 2.447 44.621 42.059 0.191 0.000 1.352 259 L HN 0.535 nan 8.230 nan 0.000 0.421 260 S N 0.355 116.120 115.700 0.110 0.000 2.600 260 S HA 0.434 4.904 4.470 -0.000 0.000 0.300 260 S C -2.110 172.623 174.600 0.222 0.000 1.087 260 S CA -1.060 57.211 58.200 0.117 0.000 0.965 260 S CB 2.317 65.550 63.200 0.055 0.000 1.089 260 S HN 0.365 nan 8.310 nan 0.000 0.496 261 P HA -0.202 nan 4.420 nan 0.000 0.216 261 P C 1.544 178.997 177.300 0.254 0.000 1.150 261 P CA 1.149 64.405 63.100 0.261 0.000 0.843 261 P CB 0.018 31.787 31.700 0.114 0.000 0.787 262 Q N -0.724 119.152 119.800 0.126 0.000 2.291 262 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 262 Q C 1.048 177.079 176.000 0.052 0.000 0.976 262 Q CA 1.338 57.187 55.803 0.078 0.000 0.875 262 Q CB -0.873 27.883 28.738 0.031 0.000 0.927 262 Q HN 0.218 nan 8.270 nan 0.000 0.450 263 D N 0.361 120.768 120.400 0.011 0.000 2.264 263 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 263 D C 0.757 176.906 176.300 -0.251 0.000 0.966 263 D CA 0.861 54.762 54.000 -0.164 0.000 0.864 263 D CB -0.049 40.574 40.800 -0.295 0.000 0.933 263 D HN 0.374 nan 8.370 nan 0.000 0.499 264 F N -0.391 119.579 119.950 0.032 0.000 2.727 264 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 264 F C 1.771 177.599 175.800 0.047 0.000 1.097 264 F CA 0.114 58.141 58.000 0.044 0.000 1.330 264 F CB 0.372 39.406 39.000 0.057 0.000 1.084 264 F HN -0.072 nan 8.300 nan 0.000 0.578 265 G N 1.390 110.295 108.800 0.175 0.000 2.176 265 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 265 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 265 G C -0.163 174.815 174.900 0.131 0.000 1.024 265 G CA -0.078 45.096 45.100 0.123 0.000 0.755 265 G HN 0.299 nan 8.290 nan 0.000 0.507 266 L N -0.810 120.507 121.223 0.157 0.000 2.334 266 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 266 L C 0.577 177.476 176.870 0.047 0.000 1.013 266 L CA -1.273 53.642 54.840 0.125 0.000 0.816 266 L CB 1.644 43.794 42.059 0.152 0.000 1.278 266 L HN 0.153 nan 8.230 nan 0.000 0.431 267 Q N 0.731 120.513 119.800 -0.029 0.000 2.394 267 Q HA 0.152 4.492 4.340 -0.000 0.000 0.248 267 Q C -0.314 175.480 176.000 -0.343 0.000 0.992 267 Q CA 0.293 55.955 55.803 -0.236 0.000 0.888 267 Q CB 1.353 29.836 28.738 -0.425 0.000 1.257 267 Q HN 0.523 nan 8.270 nan 0.000 0.462 268 S N 2.930 118.443 115.700 -0.313 0.000 2.404 268 S HA 0.378 4.848 4.470 -0.000 0.000 0.309 268 S C -1.330 173.118 174.600 -0.254 0.000 1.076 268 S CA -0.407 57.686 58.200 -0.180 0.000 1.095 268 S CB -0.216 62.945 63.200 -0.066 0.000 0.972 268 S HN 0.466 nan 8.310 nan 0.000 0.484 269 Y N 2.261 122.604 120.300 0.071 0.000 2.403 269 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 269 Y C 1.072 177.028 175.900 0.093 0.000 1.226 269 Y CA -0.531 57.608 58.100 0.066 0.000 1.235 269 Y CB 0.899 39.391 38.460 0.053 0.000 1.248 269 Y HN 0.557 nan 8.280 nan 0.000 0.489 270 S N 1.056 116.898 115.700 0.236 0.000 2.593 270 S HA 0.027 4.497 4.470 -0.000 0.000 0.269 270 S C 1.005 175.651 174.600 0.078 0.000 1.334 270 S CA -0.622 57.668 58.200 0.149 0.000 1.015 270 S CB 0.387 63.647 63.200 0.101 0.000 0.912 270 S HN 0.686 nan 8.310 nan 0.000 0.541 271 L N 4.507 125.693 121.223 -0.062 0.000 2.201 271 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 271 L C 1.782 178.596 176.870 -0.094 0.000 1.105 271 L CA 1.821 56.510 54.840 -0.252 0.000 0.775 271 L CB -1.289 40.475 42.059 -0.491 0.000 0.913 271 L HN 0.816 nan 8.230 nan 0.000 0.440 272 N N -0.618 118.063 118.700 -0.031 0.000 2.364 272 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 272 N C 1.613 177.136 175.510 0.021 0.000 1.022 272 N CA 0.771 53.819 53.050 -0.003 0.000 0.883 272 N CB -0.133 38.361 38.487 0.012 0.000 0.965 272 N HN 0.483 nan 8.380 nan 0.000 0.438 273 A N 0.359 123.204 122.820 0.042 0.000 2.209 273 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 273 A C 1.465 179.122 177.584 0.122 0.000 1.158 273 A CA 0.613 52.683 52.037 0.056 0.000 0.742 273 A CB -0.071 18.960 19.000 0.052 0.000 0.790 273 A HN 0.220 nan 8.150 nan 0.000 0.472 274 L N -0.704 120.562 121.223 0.071 0.000 2.857 274 L HA 0.171 4.511 4.340 -0.000 0.000 0.249 274 L C 0.526 177.375 176.870 -0.035 0.000 1.172 274 L CA -0.429 54.426 54.840 0.026 0.000 0.980 274 L CB 0.008 42.045 42.059 -0.036 0.000 1.299 274 L HN 0.289 nan 8.230 nan 0.000 0.535 275 Q N 1.803 121.608 119.800 0.008 0.000 2.300 275 Q HA 0.312 4.652 4.340 -0.000 0.000 0.280 275 Q C 0.349 176.337 176.000 -0.020 0.000 1.033 275 Q CA 0.423 56.218 55.803 -0.012 0.000 0.903 275 Q CB 1.267 30.006 28.738 0.002 0.000 1.195 275 Q HN 0.268 nan 8.270 nan 0.000 0.386 276 G N 1.422 110.198 108.800 -0.040 0.000 2.642 276 G HA2 0.725 4.685 3.960 -0.000 0.000 0.291 276 G HA3 0.725 4.685 3.960 -0.000 0.000 0.291 276 G C -0.385 174.500 174.900 -0.026 0.000 1.345 276 G CA -0.322 44.752 45.100 -0.044 0.000 1.043 276 G HN 0.812 nan 8.290 nan 0.000 0.528 277 G N -1.628 107.155 108.800 -0.028 0.000 3.100 277 G HA2 0.563 4.523 3.960 -0.000 0.000 0.174 277 G HA3 0.563 4.523 3.960 -0.000 0.000 0.174 277 G C 0.232 175.115 174.900 -0.028 0.000 1.136 277 G CA 0.563 45.650 45.100 -0.022 0.000 0.881 277 G HN 1.138 nan 8.290 nan 0.000 0.616 278 T N -0.221 114.317 114.554 -0.027 0.000 2.802 278 T HA 0.347 4.697 4.350 -0.000 0.000 0.305 278 T C -1.577 173.096 174.700 -0.045 0.000 1.053 278 T CA -0.516 61.565 62.100 -0.032 0.000 1.058 278 T CB 1.588 70.440 68.868 -0.028 0.000 0.988 278 T HN 0.075 nan 8.240 nan 0.000 0.539 279 P HA -0.102 nan 4.420 nan 0.000 0.216 279 P C 1.480 178.725 177.300 -0.091 0.000 1.150 279 P CA 1.202 64.257 63.100 -0.075 0.000 0.837 279 P CB 0.063 31.720 31.700 -0.071 0.000 0.786 280 E N 0.066 120.224 120.200 -0.071 0.000 2.106 280 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 280 E C 1.717 178.282 176.600 -0.059 0.000 0.984 280 E CA 1.037 57.395 56.400 -0.069 0.000 0.806 280 E CB -0.231 29.440 29.700 -0.047 0.000 0.750 280 E HN 0.250 nan 8.360 nan 0.000 0.458 281 E N 0.251 120.424 120.200 -0.045 0.000 2.072 281 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 281 E C 1.994 178.574 176.600 -0.034 0.000 0.985 281 E CA 1.084 57.466 56.400 -0.030 0.000 0.801 281 E CB 0.001 29.688 29.700 -0.022 0.000 0.750 281 E HN 0.277 nan 8.360 nan 0.000 0.452 282 N N 0.847 119.513 118.700 -0.056 0.000 2.166 282 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 282 N C 1.690 177.153 175.510 -0.078 0.000 1.019 282 N CA 0.768 53.779 53.050 -0.065 0.000 0.856 282 N CB -0.298 38.139 38.487 -0.083 0.000 0.993 282 N HN 0.136 nan 8.380 nan 0.000 0.426 283 R N 1.236 121.652 120.500 -0.139 0.000 2.080 283 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 283 R C 0.795 177.086 176.300 -0.015 0.000 1.137 283 R CA 1.663 57.624 56.100 -0.232 0.000 0.943 283 R CB -0.103 30.029 30.300 -0.280 0.000 0.846 283 R HN 0.127 nan 8.270 nan 0.000 0.431 284 D N 0.421 120.822 120.400 0.003 0.000 2.178 284 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 284 D C 2.011 178.348 176.300 0.061 0.000 0.974 284 D CA 1.082 55.108 54.000 0.043 0.000 0.841 284 D CB -0.158 40.648 40.800 0.010 0.000 0.953 284 D HN 0.359 nan 8.370 nan 0.000 0.478 285 I N 0.730 121.333 120.570 0.054 0.000 2.179 285 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 285 I C 2.993 179.179 176.117 0.116 0.000 1.088 285 I CA 0.888 62.239 61.300 0.085 0.000 1.357 285 I CB -0.602 37.436 38.000 0.063 0.000 1.051 285 I HN 0.025 nan 8.210 nan 0.000 0.409 286 L N 0.228 121.534 121.223 0.138 0.000 2.093 286 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 286 L C 2.793 179.823 176.870 0.267 0.000 1.085 286 L CA 2.219 57.191 54.840 0.219 0.000 0.755 286 L CB -1.954 40.294 42.059 0.315 0.000 0.904 286 L HN 0.362 nan 8.230 nan 0.000 0.435 287 A N -0.786 122.237 122.820 0.338 0.000 1.877 287 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 287 A C 2.559 180.112 177.584 -0.052 0.000 1.186 287 A CA 1.512 53.669 52.037 0.200 0.000 0.620 287 A CB -0.592 18.561 19.000 0.255 0.000 0.822 287 A HN 0.662 nan 8.150 nan 0.000 0.443 288 R N -0.795 119.693 120.500 -0.021 0.000 2.081 288 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 288 R C 2.208 178.488 176.300 -0.033 0.000 1.131 288 R CA 1.293 57.355 56.100 -0.064 0.000 0.960 288 R CB -0.576 29.708 30.300 -0.026 0.000 0.856 288 R HN 0.513 nan 8.270 nan 0.000 0.436 289 L N 1.396 122.639 121.223 0.034 0.000 1.970 289 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 289 L C 1.998 178.886 176.870 0.031 0.000 1.071 289 L CA 1.893 56.763 54.840 0.050 0.000 0.751 289 L CB -0.744 41.376 42.059 0.101 0.000 0.889 289 L HN 0.269 nan 8.230 nan 0.000 0.432 290 L N -0.620 120.630 121.223 0.044 0.000 2.362 290 L HA -0.192 4.147 4.340 -0.000 0.000 0.219 290 L C 2.344 179.237 176.870 0.038 0.000 1.134 290 L CA 0.704 55.577 54.840 0.054 0.000 0.807 290 L CB -0.332 41.765 42.059 0.064 0.000 0.927 290 L HN 0.435 nan 8.230 nan 0.000 0.447 291 Q N -0.176 119.586 119.800 -0.062 0.000 2.403 291 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 291 Q C 1.166 177.120 176.000 -0.077 0.000 0.932 291 Q CA 0.461 56.182 55.803 -0.137 0.000 0.945 291 Q CB 0.542 29.075 28.738 -0.342 0.000 1.045 291 Q HN 0.538 nan 8.270 nan 0.000 0.511 292 G N 1.779 110.554 108.800 -0.042 0.000 2.171 292 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.238 292 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.238 292 G C 0.188 175.063 174.900 -0.042 0.000 1.039 292 G CA 0.277 45.359 45.100 -0.029 0.000 0.759 292 G HN 0.315 nan 8.290 nan 0.000 0.501 293 K N -0.385 119.984 120.400 -0.052 0.000 2.734 293 K HA 0.387 4.707 4.320 -0.000 0.000 0.200 293 K C 1.209 177.777 176.600 -0.052 0.000 1.120 293 K CA -0.006 56.247 56.287 -0.056 0.000 1.067 293 K CB 1.238 33.695 32.500 -0.072 0.000 0.771 293 K HN 0.403 nan 8.250 nan 0.000 0.481 294 G N 0.456 109.232 108.800 -0.040 0.000 2.537 294 G HA2 0.173 4.133 3.960 -0.000 0.000 0.297 294 G HA3 0.173 4.133 3.960 -0.000 0.000 0.297 294 G C -0.620 174.205 174.900 -0.125 0.000 1.310 294 G CA -0.459 44.616 45.100 -0.042 0.000 1.027 294 G HN -0.019 nan 8.290 nan 0.000 0.505 295 D N -0.378 119.862 120.400 -0.267 0.000 2.382 295 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 295 D C 1.429 177.512 176.300 -0.361 0.000 1.120 295 D CA 0.428 54.165 54.000 -0.440 0.000 0.890 295 D CB 1.512 41.752 40.800 -0.934 0.000 1.201 295 D HN 0.348 nan 8.370 nan 0.000 0.433 296 A N 2.452 125.079 122.820 -0.322 0.000 1.917 296 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 296 A C 2.039 179.321 177.584 -0.503 0.000 1.182 296 A CA 2.225 54.079 52.037 -0.305 0.000 0.633 296 A CB -0.743 18.115 19.000 -0.236 0.000 0.819 296 A HN 0.611 nan 8.150 nan 0.000 0.448 297 A N -0.843 121.505 122.820 -0.786 0.000 1.933 297 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 297 A C 1.905 179.395 177.584 -0.158 0.000 1.175 297 A CA 1.591 53.156 52.037 -0.786 0.000 0.628 297 A CB -0.995 17.659 19.000 -0.576 0.000 0.814 297 A HN 0.793 nan 8.150 nan 0.000 0.444 298 H N -0.768 118.181 119.070 -0.200 0.000 2.326 298 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 298 H C 2.565 177.853 175.328 -0.067 0.000 1.081 298 H CA 0.655 56.645 56.048 -0.097 0.000 1.334 298 H CB -0.010 29.710 29.762 -0.070 0.000 1.385 298 H HN 0.565 nan 8.280 nan 0.000 0.504 299 A N 1.372 124.222 122.820 0.049 0.000 1.902 299 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 299 A C 2.594 180.196 177.584 0.029 0.000 1.181 299 A CA 2.063 54.118 52.037 0.029 0.000 0.623 299 A CB -0.989 18.012 19.000 0.001 0.000 0.818 299 A HN 0.516 nan 8.150 nan 0.000 0.443 300 R N -1.706 118.810 120.500 0.025 0.000 2.081 300 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 300 R C 2.559 178.880 176.300 0.035 0.000 1.131 300 R CA 2.565 58.713 56.100 0.079 0.000 0.960 300 R CB -1.877 28.562 30.300 0.233 0.000 0.856 300 R HN 0.870 nan 8.270 nan 0.000 0.436 301 Q N 0.177 119.999 119.800 0.036 0.000 2.050 301 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 301 Q C 2.622 178.604 176.000 -0.031 0.000 0.980 301 Q CA 1.932 57.737 55.803 0.003 0.000 0.840 301 Q CB -1.016 27.735 28.738 0.022 0.000 0.898 301 Q HN 0.522 nan 8.270 nan 0.000 0.424 302 V N 0.922 120.835 119.914 -0.001 0.000 2.343 302 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 302 V C 2.859 178.944 176.094 -0.014 0.000 1.051 302 V CA 1.796 64.099 62.300 0.004 0.000 1.036 302 V CB -1.190 30.654 31.823 0.034 0.000 0.654 302 V HN 0.762 nan 8.190 nan 0.000 0.451 303 A N 0.027 122.839 122.820 -0.013 0.000 1.940 303 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 303 A C 2.415 179.945 177.584 -0.090 0.000 1.176 303 A CA 2.193 54.223 52.037 -0.011 0.000 0.631 303 A CB -0.741 18.272 19.000 0.022 0.000 0.814 303 A HN 0.585 nan 8.150 nan 0.000 0.446 304 A N 0.072 122.743 122.820 -0.248 0.000 1.898 304 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 304 A C 1.888 179.220 177.584 -0.420 0.000 1.181 304 A CA 1.887 53.509 52.037 -0.691 0.000 0.620 304 A CB -0.664 17.818 19.000 -0.864 0.000 0.819 304 A HN 0.616 nan 8.150 nan 0.000 0.442 305 N N -0.365 118.224 118.700 -0.186 0.000 2.216 305 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 305 N C 1.444 176.965 175.510 0.019 0.000 1.017 305 N CA 1.283 54.300 53.050 -0.056 0.000 0.861 305 N CB -0.222 38.251 38.487 -0.025 0.000 0.986 305 N HN 0.207 nan 8.380 nan 0.000 0.428 306 V N 0.953 120.879 119.914 0.019 0.000 2.407 306 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 306 V C 2.249 178.401 176.094 0.096 0.000 1.055 306 V CA 1.801 64.134 62.300 0.054 0.000 1.049 306 V CB -0.936 30.912 31.823 0.042 0.000 0.662 306 V HN 0.352 nan 8.190 nan 0.000 0.455 307 A N -0.237 122.653 122.820 0.116 0.000 1.908 307 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 307 A C 2.152 179.899 177.584 0.272 0.000 1.181 307 A CA 2.150 54.322 52.037 0.225 0.000 0.627 307 A CB -0.571 18.659 19.000 0.383 0.000 0.818 307 A HN 0.442 nan 8.150 nan 0.000 0.445 308 L N -0.972 120.428 121.223 0.296 0.000 2.156 308 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 308 L C 2.176 179.171 176.870 0.207 0.000 1.095 308 L CA 1.616 56.623 54.840 0.278 0.000 0.770 308 L CB -0.628 41.598 42.059 0.279 0.000 0.914 308 L HN 0.376 nan 8.230 nan 0.000 0.439 309 L N -0.765 120.569 121.223 0.185 0.000 2.017 309 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 309 L C 2.245 179.302 176.870 0.313 0.000 1.073 309 L CA 1.827 56.796 54.840 0.216 0.000 0.745 309 L CB -0.619 41.550 42.059 0.183 0.000 0.894 309 L HN 0.256 nan 8.230 nan 0.000 0.432 310 L N -0.405 120.960 121.223 0.237 0.000 2.191 310 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 310 L C 2.579 179.615 176.870 0.275 0.000 1.103 310 L CA 1.373 56.356 54.840 0.238 0.000 0.769 310 L CB -0.721 41.407 42.059 0.114 0.000 0.908 310 L HN 0.378 nan 8.230 nan 0.000 0.438 311 K N 0.963 121.493 120.400 0.216 0.000 2.147 311 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 311 K C 2.011 178.702 176.600 0.152 0.000 1.049 311 K CA 1.035 57.419 56.287 0.162 0.000 0.936 311 K CB -0.004 32.579 32.500 0.140 0.000 0.722 311 K HN 0.325 nan 8.250 nan 0.000 0.446 312 L N -0.077 121.249 121.223 0.172 0.000 2.362 312 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 312 L C 1.110 177.943 176.870 -0.060 0.000 1.134 312 L CA 0.647 55.509 54.840 0.038 0.000 0.807 312 L CB -0.147 41.901 42.059 -0.019 0.000 0.927 312 L HN 0.093 nan 8.230 nan 0.000 0.447 313 F N -0.264 119.714 119.950 0.048 0.000 2.645 313 F HA 0.300 4.827 4.527 -0.000 0.000 0.300 313 F C 1.632 177.456 175.800 0.041 0.000 1.115 313 F CA 0.415 58.443 58.000 0.045 0.000 1.355 313 F CB 0.217 39.248 39.000 0.050 0.000 1.026 313 F HN 0.112 nan 8.300 nan 0.000 0.536 314 G N -0.561 108.337 108.800 0.164 0.000 2.175 314 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 314 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 314 G C 0.261 175.222 174.900 0.101 0.000 0.982 314 G CA -0.442 44.724 45.100 0.109 0.000 0.641 314 G HN 0.200 nan 8.290 nan 0.000 0.527 315 Q N 1.163 121.039 119.800 0.126 0.000 2.441 315 Q HA 0.339 4.679 4.340 -0.000 0.000 0.234 315 Q C 0.245 176.291 176.000 0.076 0.000 1.078 315 Q CA -0.231 55.632 55.803 0.100 0.000 0.907 315 Q CB 1.145 29.950 28.738 0.112 0.000 1.269 315 Q HN 0.341 nan 8.270 nan 0.000 0.502 316 D N 0.985 121.408 120.400 0.039 0.000 2.317 316 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 316 D C 0.347 176.620 176.300 -0.045 0.000 0.966 316 D CA 0.644 54.643 54.000 -0.002 0.000 0.876 316 D CB 0.200 40.986 40.800 -0.022 0.000 0.927 316 D HN 0.444 nan 8.370 nan 0.000 0.519 317 N N 0.961 119.627 118.700 -0.056 0.000 2.482 317 N HA 0.095 4.835 4.740 -0.000 0.000 0.242 317 N C 1.233 176.702 175.510 -0.068 0.000 1.100 317 N CA -0.231 52.726 53.050 -0.154 0.000 0.946 317 N CB 0.415 38.673 38.487 -0.382 0.000 1.227 317 N HN -0.071 nan 8.380 nan 0.000 0.508 318 L N 2.295 123.468 121.223 -0.083 0.000 2.079 318 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 318 L C 2.592 179.509 176.870 0.078 0.000 1.081 318 L CA 1.144 55.972 54.840 -0.019 0.000 0.752 318 L CB -0.337 41.546 42.059 -0.293 0.000 0.896 318 L HN 0.630 nan 8.230 nan 0.000 0.433 319 R N -0.453 120.045 120.500 -0.002 0.000 2.075 319 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 319 R C 2.267 178.689 176.300 0.204 0.000 1.126 319 R CA 1.529 57.687 56.100 0.097 0.000 0.963 319 R CB -0.291 30.032 30.300 0.038 0.000 0.858 319 R HN 0.471 nan 8.270 nan 0.000 0.435 320 H N -0.217 118.885 119.070 0.053 0.000 2.321 320 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 320 H C 1.846 177.214 175.328 0.067 0.000 1.087 320 H CA 1.139 57.217 56.048 0.050 0.000 1.319 320 H CB 0.032 29.815 29.762 0.035 0.000 1.379 320 H HN 0.313 nan 8.280 nan 0.000 0.501 321 N N 0.840 119.671 118.700 0.218 0.000 2.061 321 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 321 N C 2.047 177.652 175.510 0.158 0.000 1.030 321 N CA 1.295 54.445 53.050 0.167 0.000 0.856 321 N CB -0.587 38.002 38.487 0.171 0.000 1.023 321 N HN 0.346 nan 8.380 nan 0.000 0.424 322 A N 0.656 123.597 122.820 0.203 0.000 1.902 322 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 322 A C 2.228 179.886 177.584 0.124 0.000 1.181 322 A CA 1.746 53.887 52.037 0.173 0.000 0.623 322 A CB -0.700 18.445 19.000 0.243 0.000 0.818 322 A HN 0.290 nan 8.150 nan 0.000 0.443 323 Q N 0.249 120.126 119.800 0.128 0.000 2.096 323 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 323 Q C 1.785 177.823 176.000 0.063 0.000 0.982 323 Q CA 1.867 57.724 55.803 0.090 0.000 0.850 323 Q CB -0.600 28.188 28.738 0.084 0.000 0.901 323 Q HN 0.659 nan 8.270 nan 0.000 0.422 324 L N -0.380 120.882 121.223 0.064 0.000 2.093 324 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 324 L C 2.411 179.306 176.870 0.041 0.000 1.085 324 L CA 0.920 55.785 54.840 0.042 0.000 0.755 324 L CB -0.828 41.255 42.059 0.040 0.000 0.904 324 L HN 0.305 nan 8.230 nan 0.000 0.435 325 A N 0.315 123.168 122.820 0.055 0.000 1.902 325 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 325 A C 2.273 179.882 177.584 0.043 0.000 1.181 325 A CA 1.382 53.447 52.037 0.047 0.000 0.623 325 A CB -0.660 18.372 19.000 0.053 0.000 0.818 325 A HN 0.344 nan 8.150 nan 0.000 0.443 326 L N -0.810 120.442 121.223 0.048 0.000 2.046 326 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 326 L C 2.623 179.512 176.870 0.031 0.000 1.077 326 L CA 1.733 56.598 54.840 0.042 0.000 0.747 326 L CB -0.588 41.501 42.059 0.050 0.000 0.896 326 L HN 0.489 nan 8.230 nan 0.000 0.432 327 E N -0.642 119.575 120.200 0.029 0.000 2.077 327 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 327 E C 2.080 178.690 176.600 0.018 0.000 0.989 327 E CA 1.729 58.140 56.400 0.019 0.000 0.800 327 E CB -0.094 29.615 29.700 0.015 0.000 0.746 327 E HN 0.438 nan 8.360 nan 0.000 0.452 328 T N 1.316 115.883 114.554 0.021 0.000 2.746 328 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 328 T C 1.965 176.681 174.700 0.025 0.000 1.039 328 T CA 0.870 62.982 62.100 0.021 0.000 1.142 328 T CB -0.171 68.712 68.868 0.024 0.000 0.866 328 T HN 0.108 nan 8.240 nan 0.000 0.444 329 I N 0.545 121.132 120.570 0.029 0.000 2.179 329 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 329 I C 2.901 179.028 176.117 0.018 0.000 1.088 329 I CA 1.140 62.458 61.300 0.029 0.000 1.357 329 I CB -0.302 37.716 38.000 0.031 0.000 1.051 329 I HN 0.051 nan 8.210 nan 0.000 0.409 330 R N 0.888 121.396 120.500 0.013 0.000 2.105 330 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 330 R C 2.534 178.835 176.300 0.001 0.000 1.135 330 R CA 1.893 57.996 56.100 0.004 0.000 0.967 330 R CB -0.916 29.388 30.300 0.005 0.000 0.861 330 R HN 0.536 nan 8.270 nan 0.000 0.442 331 S N -1.104 114.600 115.700 0.006 0.000 2.423 331 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 331 S C 1.584 176.188 174.600 0.007 0.000 1.014 331 S CA 1.273 59.476 58.200 0.005 0.000 0.965 331 S CB -0.098 63.107 63.200 0.008 0.000 0.785 331 S HN 0.514 nan 8.310 nan 0.000 0.495 332 G N 0.095 108.903 108.800 0.013 0.000 2.179 332 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 332 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 332 G C 0.790 175.719 174.900 0.048 0.000 0.977 332 G CA 0.949 46.063 45.100 0.023 0.000 0.641 332 G HN 0.640 nan 8.290 nan 0.000 0.533 333 T N 0.039 114.612 114.554 0.033 0.000 2.881 333 T HA 0.144 4.494 4.350 -0.000 0.000 0.270 333 T C 2.691 177.406 174.700 0.024 0.000 1.068 333 T CA 2.511 64.627 62.100 0.027 0.000 1.131 333 T CB -0.379 68.499 68.868 0.017 0.000 0.871 333 T HN 1.314 nan 8.240 nan 0.000 0.479 334 A N -0.011 122.830 122.820 0.035 0.000 1.972 334 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 334 A C 1.966 179.499 177.584 -0.085 0.000 1.169 334 A CA 1.323 53.376 52.037 0.027 0.000 0.635 334 A CB -0.940 18.100 19.000 0.067 0.000 0.810 334 A HN 0.656 nan 8.150 nan 0.000 0.446 335 F N 0.717 120.554 119.950 -0.188 0.000 2.259 335 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 335 F C 2.130 177.776 175.800 -0.257 0.000 1.088 335 F CA 1.530 59.350 58.000 -0.300 0.000 1.358 335 F CB 0.118 38.975 39.000 -0.239 0.000 1.040 335 F HN 0.196 nan 8.300 nan 0.000 0.505 336 E N 0.227 120.374 120.200 -0.088 0.000 2.150 336 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 336 E C 2.144 178.622 176.600 -0.202 0.000 0.985 336 E CA 0.714 57.045 56.400 -0.115 0.000 0.814 336 E CB -0.383 29.308 29.700 -0.016 0.000 0.752 336 E HN 0.253 nan 8.360 nan 0.000 0.466 337 R N 0.948 121.343 120.500 -0.175 0.000 2.115 337 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 337 R C 2.205 178.366 176.300 -0.233 0.000 1.100 337 R CA 0.625 56.669 56.100 -0.094 0.000 0.980 337 R CB -0.673 29.670 30.300 0.071 0.000 0.875 337 R HN 0.001 nan 8.270 nan 0.000 0.445 338 V N -0.067 119.441 119.914 -0.676 0.000 2.343 338 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 338 V C 1.923 177.634 176.094 -0.639 0.000 1.051 338 V CA 2.365 64.041 62.300 -1.041 0.000 1.036 338 V CB -0.663 30.208 31.823 -1.586 0.000 0.654 338 V HN 0.412 nan 8.190 nan 0.000 0.451 339 T N 0.393 114.549 114.554 -0.662 0.000 2.788 339 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 339 T C 2.029 176.607 174.700 -0.202 0.000 1.044 339 T CA 1.577 63.432 62.100 -0.408 0.000 1.139 339 T CB -0.394 68.270 68.868 -0.340 0.000 0.867 339 T HN 0.575 nan 8.240 nan 0.000 0.454 340 A N 1.103 123.828 122.820 -0.158 0.000 1.898 340 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 340 A C 2.206 179.777 177.584 -0.022 0.000 1.181 340 A CA 1.093 53.092 52.037 -0.065 0.000 0.620 340 A CB -0.689 18.290 19.000 -0.036 0.000 0.819 340 A HN 0.402 nan 8.150 nan 0.000 0.442 341 L N -0.332 120.892 121.223 0.001 0.000 2.109 341 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 341 L C 2.573 179.466 176.870 0.039 0.000 1.086 341 L CA 1.887 56.768 54.840 0.069 0.000 0.760 341 L CB -0.708 41.465 42.059 0.191 0.000 0.910 341 L HN 0.321 nan 8.230 nan 0.000 0.437 342 A N -0.674 122.135 122.820 -0.018 0.000 2.070 342 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 342 A C 2.299 179.881 177.584 -0.003 0.000 1.159 342 A CA 1.358 53.387 52.037 -0.013 0.000 0.656 342 A CB -0.852 18.114 19.000 -0.056 0.000 0.800 342 A HN 0.514 nan 8.150 nan 0.000 0.453 343 A N -0.947 121.867 122.820 -0.010 0.000 2.169 343 A HA 0.163 4.483 4.320 -0.000 0.000 0.212 343 A C 1.424 179.016 177.584 0.014 0.000 1.153 343 A CA 0.016 52.052 52.037 -0.002 0.000 0.756 343 A CB -0.070 18.924 19.000 -0.011 0.000 0.813 343 A HN 0.350 nan 8.150 nan 0.000 0.471 344 R N 0.000 120.517 120.500 0.028 0.000 2.786 344 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 344 R CA 0.000 56.123 56.100 0.039 0.000 0.921 344 R CB 0.000 30.333 30.300 0.056 0.000 0.687 344 R HN 0.000 nan 8.270 nan 0.000 0.535